Gaussian 09 GINC-KIMIK2028 CBGUSER 000257565 EM64L-G09RevD.01 23-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 340.5901999999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,17,1,2,3,9,8,6,7,5,4/E:(2,3)(4,5)(10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:26ClClClSSO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;;;s4;s9;s10;s10;s11s12;s11s13;s8s9;s1s2s3s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15018.inp" -scrdir="/scratch/" chk=000257565.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 000257565 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 35 35 35 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 18 18 17 17 17 5 6 7 10 17 16 11 16 23 12 13 14 15 14 19 15 20 21 22 18 24 25 26 1.7535 1.7462 1.7696 2.144 1.4303 1.4313 1.6966 1.8256 1.2091 1.4179 1.4298 1.0248 1.4048 1.4051 1.4103 1.4178 1.3889 1.0982 1.3886 1.0985 1.0977 1.0877 1.4991 1.0994 1.1055 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 11 11 16 4 4 12 9 9 14 10 10 14 10 10 15 11 11 12 11 11 13 8 8 9 1 1 1 2 2 3 16 16 16 24 24 25 4 4 4 4 4 4 5 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 18 18 18 18 18 18 6 7 10 7 10 10 17 16 23 23 12 13 13 14 15 15 14 19 19 15 20 20 12 21 21 13 22 22 9 18 18 2 3 5 3 5 5 24 25 26 25 26 26 105.3047 99.5849 102.413 123.4753 110.9717 111.8985 108.873 126.322 115.8534 117.8238 120.5025 119.9634 119.5301 122.6571 117.306 120.0368 120.765 119.9192 119.3151 120.6088 119.955 119.4338 119.5342 120.3631 120.1024 119.5232 120.8531 119.6235 121.8828 124.8277 113.2894 108.9413 107.6758 106.2665 107.8167 114.0279 111.9059 112.7979 109.7816 112.8665 106.498 107.9918 106.5233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 5 5 6 6 7 7 4 4 4 16 16 23 23 11 11 23 23 4 4 13 13 4 4 12 12 9 9 15 15 9 9 14 14 10 10 19 19 10 10 20 20 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 5 5 5 10 10 10 10 10 10 17 17 17 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 12 13 12 13 12 13 1 2 3 14 15 14 15 8 18 8 18 14 19 14 19 15 20 15 20 12 21 12 21 13 22 13 22 11 21 11 21 11 22 11 22 24 25 26 24 25 26 39.6075 168.3753 -76.5079 -88.7586 90.5156 159.2907 -21.4351 17.0382 -163.6875 -171.9349 -51.9152 70.7915 -0.4586 179.4532 179.202 -0.8861 -0.593 179.4888 179.7523 -0.1659 179.192 -1.1074 -0.0854 179.6152 -179.1759 1.3945 0.1054 -179.3241 -179.6015 0.2087 0.489 -179.7008 179.6165 -0.1917 -0.4692 179.7226 -0.2118 179.9775 -179.9143 0.275 0.1709 179.9815 179.6034 -0.586 118.5136 -0.0762 -118.7419 -61.571 179.8392 61.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 10440 NPrTT= 49852 LenC2= 8365 LenP2D= 24829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.11D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00025 0.00710 0.01301 0.01373 0.01412 0.01491 0.01787 0.01881 0.01959 0.02034 0.02062 0.02118 0.02139 0.02151 0.02201 0.03367 0.04352 0.07200 0.07400 0.08042 0.12242 0.14207 0.15611 0.15790 0.15906 0.15977 0.16002 0.16006 0.16033 0.16068 0.16177 0.16558 0.17752 0.18657 0.21993 0.22421 0.23173 0.23720 0.24181 0.24875 0.24996 0.25088 0.25362 0.27338 0.27656 0.28262 0.29881 0.31074 0.31626 0.32497 0.33099 0.33750 0.33779 0.33814 0.33882 0.34198 0.35079 0.37368 0.40353 0.41343 0.41827 0.43477 0.43583 0.44130 0.45899 0.49072 0.49509 0.56273 0.81810 1.04739 2.66363 RFO step: Lambda=-9.76004342D-09. 1 2 0.00049368 0.00000013 0.00000013 0.00000008 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 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 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 3.56160 3.51409 3.56944 4.89531 3.07556 3.07429 3.53341 3.45492 2.38378 2.67281 2.66190 1.93411 2.65564 2.65720 2.69397 2.69392 2.66020 2.06819 2.65389 2.06649 2.06159 2.07233 2.88284 2.08960 2.07672 2.08967 1.91792 1.76991 1.81998 2.13968 1.89305 1.89617 1.81565 2.24501 2.01734 2.02084 2.06486 2.06149 2.15681 2.14188 2.04715 2.09416 2.06884 2.10883 2.10521 2.05144 2.11170 2.11993 2.08758 2.08482 2.11079 2.10743 2.09644 2.07931 2.14875 2.15172 1.98272 1.89716 1.87599 1.83774 1.87539 1.99117 1.98172 1.94337 1.89565 1.94236 1.89732 1.88724 1.89692 0.41243 2.70059 -1.61351 -1.45773 1.69076 2.78222 -0.35247 0.41907 -2.71563 3.10915 -1.09536 1.06153 0.00234 3.14095 -3.13986 -0.00125 0.00135 -3.13946 -3.13963 0.00274 -3.12201 -0.00698 0.01228 3.12731 3.12115 -0.00407 -0.01316 -3.13837 -3.13365 0.00889 0.01100 -3.12964 3.13233 -0.00679 -0.01215 3.13191 -0.01081 3.12982 -3.12590 0.01473 0.01280 -3.13124 3.13793 -0.00610 2.09846 0.00981 -2.07772 -1.04392 -3.13257 1.06308 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 -0.00001 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 -0.00001 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 -0.00001 -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 0.00010 0.00001 -0.00005 -0.00009 0.00002 0.00004 0.00007 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00007 -0.00001 -0.00008 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00007 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00010 -0.00003 -0.00010 0.00005 -0.00002 0.00001 -0.00018 -0.00007 -0.00017 -0.00060 -0.00055 -0.00063 -0.00057 -0.00065 -0.00060 0.00022 0.00019 0.00025 -0.00031 -0.00038 -0.00008 -0.00015 -0.00001 0.00011 -0.00024 -0.00012 0.00008 0.00003 0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00003 -0.00006 -0.00011 0.00001 -0.00003 0.00013 0.00007 0.00006 0.00000 -0.00006 -0.00001 -0.00001 0.00004 -0.00009 -0.00003 -0.00007 -0.00001 0.00145 0.00135 0.00142 0.00133 0.00123 0.00130 -0.00015 0.00004 0.00011 0.00027 -0.00003 -0.00003 -0.00010 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00024 0.00025 -0.00001 -0.00001 0.00002 0.00012 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00001 0.00000 0.00007 -0.00006 -0.00001 -0.00001 -0.00007 0.00004 0.00009 -0.00007 0.00002 -0.00002 0.00071 0.00057 0.00058 0.00019 0.00014 0.00004 -0.00001 0.00004 0.00000 0.00006 0.00012 0.00002 0.00025 0.00031 -0.00001 0.00005 -0.00021 -0.00033 0.00004 -0.00008 -0.00007 0.00000 -0.00002 0.00005 0.00006 0.00003 0.00001 -0.00002 0.00008 0.00002 0.00002 -0.00004 -0.00008 -0.00006 -0.00003 0.00000 0.00001 0.00006 -0.00006 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00105 -0.00095 -0.00100 -0.00092 -0.00082 -0.00088 -0.00005 0.00005 0.00006 0.00018 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00007 -0.00024 0.00021 0.00007 -0.00002 -0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00053 0.00050 0.00041 -0.00041 -0.00040 -0.00059 -0.00058 -0.00061 -0.00060 0.00028 0.00031 0.00027 -0.00006 -0.00007 -0.00008 -0.00010 -0.00022 -0.00022 -0.00020 -0.00020 0.00002 0.00004 0.00001 0.00003 0.00005 0.00000 0.00006 0.00001 0.00002 -0.00009 0.00003 -0.00007 0.00005 0.00001 0.00004 0.00000 -0.00005 0.00005 -0.00007 0.00003 -0.00008 -0.00004 -0.00003 0.00000 0.00041 0.00040 0.00042 0.00041 0.00041 0.00042 3.56154 3.51414 3.56950 4.89549 3.07554 3.07431 3.53339 3.45492 2.38380 2.67282 2.66189 1.93411 2.65565 2.65721 2.69397 2.69392 2.66020 2.06819 2.65388 2.06649 2.06159 2.07233 2.88284 2.08961 2.07673 2.08966 1.91799 1.76967 1.82019 2.13974 1.89303 1.89610 1.81571 2.24502 2.01734 2.02082 2.06484 2.06153 2.15679 2.14188 2.04713 2.09417 2.06885 2.10880 2.10523 2.05145 2.11169 2.11992 2.08757 2.08482 2.11080 2.10742 2.09644 2.07932 2.14876 2.15170 1.98272 1.89717 1.87598 1.83780 1.87538 1.99115 1.98170 1.94340 1.89566 1.94235 1.89731 1.88724 1.89691 0.41296 2.70109 -1.61310 -1.45815 1.69035 2.78164 -0.35305 0.41846 -2.71623 3.10943 -1.09505 1.06180 0.00228 3.14088 -3.13994 -0.00134 0.00113 -3.13968 -3.13983 0.00254 -3.12200 -0.00694 0.01229 3.12734 3.12119 -0.00407 -0.01310 -3.13836 -3.13363 0.00881 0.01103 -3.12972 3.13238 -0.00678 -0.01212 3.13190 -0.01086 3.12988 -3.12597 0.01476 0.01272 -3.13128 3.13790 -0.00610 2.09887 0.01022 -2.07731 -1.04351 -3.13216 1.06350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002108 0.000494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.481020e-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 1 2 3 4 4 4 4 5 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 18 18 17 17 17 5 6 7 10 17 16 11 16 23 12 13 14 15 14 19 15 20 21 22 18 24 25 26 1.8847 1.8596 1.8889 2.5905 1.6275 1.6268 1.8698 1.8283 1.2614 1.4144 1.4086 1.0235 1.4053 1.4061 1.4256 1.4256 1.4077 1.0944 1.4044 1.0935 1.0909 1.0966 1.5255 1.1058 1.099 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 11 11 16 4 4 12 9 9 14 10 10 14 10 10 15 11 11 12 11 11 13 8 8 9 1 1 1 2 2 3 16 16 16 24 24 25 4 4 4 4 4 4 5 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 18 18 18 18 18 18 6 7 10 7 10 10 17 16 23 23 12 13 13 14 15 15 14 19 19 15 20 20 12 21 21 13 22 22 9 18 18 2 3 5 3 5 5 24 25 26 25 26 26 109.8888 101.4082 104.277 122.5944 108.4637 108.6424 104.0292 128.6297 115.5849 115.7853 118.3076 118.115 123.5762 122.7204 117.2929 119.9864 118.5356 120.8271 120.6196 117.5386 120.9916 121.4629 119.6093 119.4516 120.9391 120.7467 120.1174 119.1358 123.1143 123.2843 113.6014 108.6992 107.4864 105.2948 107.4519 114.0858 113.5442 111.347 108.6129 111.2892 108.7086 108.1309 108.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 10 5 5 6 6 7 7 4 4 4 16 16 23 23 11 11 23 23 4 4 13 13 4 4 12 12 9 9 15 15 9 9 14 14 10 10 19 19 10 10 20 20 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 5 5 5 10 10 10 10 10 10 17 17 17 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 17 17 17 12 13 12 13 12 13 1 2 3 14 15 14 15 8 18 8 18 14 19 14 19 15 20 15 20 12 21 12 21 13 22 13 22 11 21 11 21 11 22 11 22 24 25 26 24 25 23.6303 154.7324 -92.4472 -83.522 96.8732 159.4097 -20.1952 24.0108 -155.594 178.1414 -62.7597 60.8215 0.1341 179.9634 -179.9009 -0.0715 0.0772 -179.8778 -179.8878 0.1572 -178.8782 -0.3997 0.7035 179.1819 178.8285 -0.2332 -0.7539 -179.8156 -179.5449 0.5094 0.6302 -179.3154 179.4694 -0.3891 -0.6964 179.4451 -0.6191 179.3257 -179.1008 0.844 0.7334 -179.4067 179.7904 -0.3497 120.233 0.5624 -119.0449 -59.8121 -179.4828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.5901999999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,17,1,2,3,9,8,6,7,5,4/E:(2,3)(4,5)(10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:26ClClClSSO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;;;s4;s9;s10;s10;s11s12;s11s13;s8s9;s1s2s3s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848095 0.000000 2.844385 2.841046 0.000000 4.772113 3.619577 3.837644 0.000000 2.863702 2.996314 2.979051 2.143971 0.000000 4.925935 2.948867 3.996132 1.430292 2.874225 0.000000 5.602559 4.787614 5.079947 1.431321 2.768976 2.520476 0.000000 9.260154 9.197109 7.059707 6.784330 7.498637 7.753163 7.031246 0.000000 8.155749 7.703646 5.568034 5.915814 6.691827 6.554856 6.603640 2.309238 0.000000 5.328697 4.405263 3.526132 1.696580 3.006455 2.580914 2.595849 5.205711 4.219581 0.000000 7.065922 6.499435 4.583034 4.499223 5.368924 5.187894 5.209867 2.910618 1.417902 2.802746 0.000000 6.142830 5.678799 4.424460 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97482 1.01091 1.09541 0.89215 1.79626 1.79707 1.79448 0.22749 0.22735 0.22772 0.84517 0.85620 0.82157 0.75080 0.76325 0.72533 0.74387 1.22396 0.97477 1.01094 1.09580 0.88911 1.79776 1.78759 1.80258 0.22734 0.22827 0.22661 0.86463 0.73425 0.92949 0.78663 0.55352 0.87100 0.74386 1.22397 0.97474 1.01087 1.09012 0.89306 1.78884 1.80197 1.79731 0.22812 0.22699 0.22771 0.74999 0.91794 0.85475 0.57822 0.89376 0.80874 0.74092 1.22755 0.97504 1.00668 1.12964 0.55580 1.80108 1.80059 1.80012 0.20756 0.20737 0.20860 0.77245 0.75814 0.74275 0.45292 0.28009 0.47287 0.74116 1.22716 0.97954 1.00699 1.08810 0.83370 1.80692 1.79596 1.79229 0.20930 0.21150 0.21153 0.81057 0.66320 0.62378 0.79912 0.55627 0.34825 1.13254 0.85900 0.96080 1.01534 1.18761 1.01857 1.20538 0.40035 0.27279 0.44477 1.13255 0.85899 0.96219 1.01668 1.25454 1.10362 1.05044 0.44847 0.37103 0.30855 1.13243 0.85925 0.97253 0.83779 1.30707 1.06406 1.04697 0.42331 0.25089 0.30816 1.15917 0.83109 0.82337 0.76203 0.97997 1.03545 1.09358 0.14632 0.26561 0.37580 1.17415 0.81391 0.74236 0.54327 0.85588 0.94013 0.90593 -0.07113 0.07878 0.18872 1.17443 0.81404 0.77235 0.30155 0.82869 0.91070 0.82540 -0.07460 -0.12010 0.05042 1.17438 0.81396 0.75358 0.56406 0.90518 0.88807 0.82131 -0.03441 0.13870 0.19372 1.17438 0.81400 0.75654 0.51900 0.93310 0.88171 0.79975 0.05710 0.13859 0.10075 1.17431 0.81405 0.75080 0.55724 0.93747 0.89051 0.81535 0.07630 0.14316 0.15078 1.17429 0.81409 0.74703 0.54926 0.90641 0.89052 0.85177 0.10969 0.16587 0.23580 1.17453 0.81412 0.79827 0.21670 0.87498 0.81968 0.80052 0.06870 0.08425 0.10116 1.17447 0.81386 0.69743 1.02117 0.82903 0.85792 0.87368 0.23418 0.23649 0.25972 1.17414 0.81430 0.72450 0.72423 0.89802 0.94240 0.92083 0.18010 0.24089 0.19738 0.50744 0.21378 0.50844 0.18992 0.49927 0.17968 0.51709 0.23918 0.49546 0.18970 0.50576 0.24569 0.50195 0.22673 0.50588 0.24586 -6.8144 3.2643 4.5559 8.8232 -133.3211 -140.8713 -146.4690 -12.4728 -4.7104 3.2261 6.8993 -0.6509 -6.2485 -12.4728 -4.7104 3.2261 -373.8358 30.4157 -40.7440 -86.6893 62.6886 60.3456 -117.4146 11.1737 -10.9687 -10.2156 -7768.7249 -831.5419 -1892.9437 -250.9164 -472.7658 -11.0459 -22.5385 -184.8891 -76.5741 -1582.6811 -1680.2265 -450.2619 -19.7430 -63.2718 0.0920 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 0 340.5901999999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,4;17,1,2,3,5/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26ClClClS3S1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4;s4;;;s4;s9;s10;s10;s11s12;s11s13;s8s9;s1s2s3s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042602 0.000000 3.042918 3.022027 0.000000 5.241841 3.953433 3.921777 0.000000 2.951710 3.094432 3.109547 2.590487 0.000000 5.527346 3.404110 3.865026 1.627516 3.496856 0.000000 6.213283 5.058636 5.426390 1.626845 3.320304 2.854474 0.000000 9.959354 10.233759 8.100410 7.020561 7.967395 8.070813 7.252495 0.000000 8.917708 8.876710 6.551916 6.066087 7.179152 6.742313 6.772951 2.348813 0.000000 5.964489 5.223094 4.004094 1.869802 3.549055 2.841216 2.843857 5.278371 4.196527 0.000000 7.806279 7.600161 5.494683 4.653145 5.871634 5.392430 5.392264 2.981135 1.414391 2.783432 0.000000 6.694724 6.369398 5.055513 2.821899 4.148895 4.099073 3.124619 4.240934 3.762119 1.405304 2.448886 0.000000 6.212980 5.360555 3.666669 2.819810 4.317731 3.101136 4.088245 5.381088 3.723771 1.406130 2.459987 2.477450 0.000000 7.594224 7.482005 5.720519 4.135013 5.316431 5.232476 4.507316 2.886590 2.492513 2.417976 1.425587 1.407719 2.856213 0.000000 7.168833 6.640124 4.536289 4.123143 5.440977 4.486302 5.210693 4.384624 2.425249 2.403226 1.425560 2.833657 1.404376 2.468997 0.000000 9.885097 10.055052 7.738495 7.068985 8.082756 7.914429 7.552529 1.261444 1.408619 5.224262 2.544068 4.470032 4.992764 3.065957 3.780396 0.000000 1.884715 1.859575 1.888864 3.514171 1.828266 3.658360 4.697268 8.897842 7.696337 4.349457 6.471399 5.293506 4.578738 6.295685 5.702524 8.774271 0.000000 11.046027 11.269513 8.787052 8.466959 9.448273 9.191082 9.031335 2.455742 2.456048 6.601797 3.832499 5.958026 6.175042 4.564580 4.840568 1.525534 9.993656 0.000000 6.823388 6.581498 5.633460 2.938984 4.083017 4.427887 2.683272 4.690158 4.664745 2.179219 3.447310 1.094441 3.462075 2.179198 3.927783 5.162732 5.522947 6.684429 0.000000 5.962031 4.742595 3.223120 2.937861 4.376066 2.646294 4.410086 6.423444 4.608231 2.180953 3.459492 3.462296 1.093542 3.949532 2.184321 5.943484 4.248814 7.019829 4.355261 0.000000 8.333928 8.418046 6.668332 5.001382 6.034865 6.210196 5.114114 2.164171 2.737086 3.417496 2.179874 2.179674 3.947007 1.090948 3.453350 2.767717 7.157169 4.284639 2.526087 5.040385 0.000000 7.635472 7.057074 4.795389 4.981686 6.224165 5.072736 6.180133 4.899056 2.642439 3.400068 2.191731 3.930283 2.162070 3.463233 1.096632 4.048047 6.213568 4.801554 5.024375 2.509208 4.359437 0.000000 9.173041 9.055569 6.610802 6.539087 7.653872 7.006480 7.409109 3.221766 1.023487 4.700628 2.073241 4.521996 3.935234 3.377275 2.533485 2.070270 7.949323 2.510229 5.502013 4.639713 3.743797 2.300266 0.000000 10.802511 11.199882 8.542168 8.723073 9.482372 9.395836 9.437776 3.183159 2.756826 6.863704 4.120679 6.344435 6.310284 4.997975 4.952209 2.185885 9.868966 1.105771 7.132930 7.075790 4.840410 4.768547 2.554133 0.000000 11.788773 12.133678 9.679411 9.212574 10.136656 10.044523 9.641035 2.568616 3.375532 7.370195 4.666079 6.570936 7.084546 5.163671 5.799074 2.145956 10.798765 1.098952 7.171900 7.983076 4.669175 5.850178 3.579686 1.791641 0.000000 11.593178 11.560147 9.151379 8.723514 9.940728 9.295563 9.313339 3.176371 2.763985 6.868859 4.125614 6.346422 6.320635 4.996543 4.960937 2.185187 10.419452 1.105807 7.128101 7.086656 4.831130 4.778599 2.569020 1.790688 1.791414 0.000000 0.4773434 0.1159219 0.1069601 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= 219 219 220 220 220 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 10440 NPrTT= 49852 LenC2= 8076 LenP2D= 23833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 214 214 214 214 214 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2802.37437333662 -2799.79759211019 2.576781226429 -2801.96911025260 -2.171518142409 -2802.96053255641 -0.991422303804 -2802.94652108794 0.014011468467 -2802.97475359878 -0.028232510837 -2803.01167302752 -0.036919428744 -2803.01239234048 -0.000719312957 -2803.01247132330 -0.000078982825 -2803.01248944382 -0.000018120521 -2803.01249225893 -0.000002815104 -2803.01243885514 0.000053403784 -2803.01243905895 -0.000000203808 -2803.01243867492 0.000000384026 -2803.01243943886 -0.000000763936 -2803.01243945651 -0.000000017645 -2803.01243945734 -0.000000000831 -2803.01243945752 -0.000000000182 -2803.01243945763 -0.000000000108 -2803.01243945761 0.000000000013 -2803.01243946 20 2.796918671360e+03 -1.084762211288e+04 3.141704841553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 939524096 MDV= 548273014 LenX= 548273014 LenY= 548216877 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68099563e+00 1.28425900e+00 1.79244000e+00 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 17 17 17 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.032041246 -0.034520599 0.030672295 0.029006481 0.045139882 -0.015704378 -0.044350658 0.011380129 0.029111792 -0.064450938 -0.019020261 0.095439685 0.036428313 -0.064051343 0.036082577 0.093632521 0.191651546 -0.010775005 0.002046050 -0.132667028 -0.164170852 -0.002964034 -0.061670594 -0.041202178 -0.000852846 -0.003746063 -0.001917279 -0.070246691 0.008029364 0.021316270 -0.013020593 0.007504805 0.009672377 0.009591471 -0.009081476 -0.009419336 0.012889688 0.013360168 -0.001118698 -0.009487999 -0.011428450 -0.004262163 -0.003686034 -0.003869414 -0.001969891 0.014248266 0.060578612 0.036032016 -0.008357658 -0.008993114 -0.017730618 -0.020144813 -0.001939766 0.006296136 0.000257972 0.001536611 0.000676307 -0.001807260 -0.001522821 -0.001996818 0.003705809 0.004965940 0.001794857 -0.001690706 0.004059712 0.003082074 -0.001627099 -0.001983821 -0.000825711 0.003416680 0.001278299 0.003614595 0.003847991 0.000201809 -0.001317168 0.001574841 0.004807875 -0.001380887 0.191651546 0.042089993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2803.13449368386 -2803.14120894903 -0.006715265170 -2803.14068806875 0.000520880283 -2803.14122128998 -0.000533221229 -2803.14124012611 -0.000018836136 -2803.14124418484 -0.000004058723 -2803.14124688238 -0.000002697543 -2803.14143161253 -0.000184730150 -2803.14143196261 -0.000000350077 -2803.14143151782 0.000000444789 -2803.14143197383 -0.000000456015 -2803.14143203850 -0.000000064666 -2803.14143204337 -0.000000004868 -2803.14143204381 -0.000000000438 -2803.14143204376 0.000000000047 -2803.14143204381 -0.000000000055 -2803.14143204381 0.000000000004 -2803.14143204 17 2.794277103251e+03 -1.055974725183e+04 3.000018117181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 939524096 MDV= 548273014 LenX= 548273014 LenY= 548216877 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V -100.733300 -100.726862 -100.725814 -88.309378 -88.128569 -18.806850 -18.804268 -18.775554 -14.082007 -10.096899 -10.044953 -10.003493 -9.986090 -9.961649 -9.958958 -9.956660 -9.944573 -9.932775 -9.211603 -9.205495 -9.204383 -7.902078 -7.728025 -7.038264 -7.032011 -7.031257 -7.023778 -7.022855 -7.017578 -7.016925 -7.016145 -7.015680 -5.922670 -5.920125 -5.918094 -5.751430 -5.747951 -5.736630 -0.997843 -0.989913 -0.914825 -0.904073 -0.862560 -0.827559 -0.769434 -0.765122 -0.749542 -0.728742 -0.709695 -0.699714 -0.656376 -0.615682 -0.591657 -0.557252 -0.547134 -0.531515 -0.492080 -0.467332 -0.453758 -0.449682 -0.440510 -0.437166 -0.432212 -0.429438 -0.423861 -0.418526 -0.405594 -0.400627 -0.390324 -0.382875 -0.378264 -0.355637 -0.354673 -0.315441 -0.313489 -0.309922 -0.295396 -0.290405 -0.287273 -0.281830 -0.278061 -0.273408 -0.271426 -0.268692 -0.259420 -0.243656 -0.239309 -0.235357 -0.186655 -0.113346 -0.105789 -0.083232 -0.071951 -0.056986 -0.048435 -0.037458 -0.028170 -0.020267 0.011551 0.015840 0.061508 0.065592 0.079499 0.102022 0.105200 0.124334 0.135832 0.139500 0.149633 0.152565 0.176965 0.185176 0.209359 0.222468 0.235651 0.241145 0.243317 0.264378 0.268367 0.272929 0.280752 0.288192 0.294532 0.300253 0.306858 0.310304 0.321506 0.332939 0.344933 0.351346 0.358333 0.363525 0.369334 0.380941 0.392138 0.396050 0.400381 0.413577 0.438027 0.450492 0.467339 0.474542 0.480744 0.525928 0.535769 0.540423 0.561359 0.567283 0.571441 0.577550 0.582075 0.594568 0.599464 0.608856 0.619978 0.634226 0.638048 0.643724 0.650406 0.669916 0.678808 0.691025 0.709539 0.719394 0.726882 0.735315 0.739431 0.761240 0.766777 0.778288 0.797716 0.799196 0.824225 0.828645 0.852841 0.863915 0.894843 0.903632 0.917844 0.923314 0.938357 0.946016 0.961482 0.983561 1.020445 1.023343 1.046978 1.049522 1.118737 1.164864 1.204126 1.260207 1.323393 1.353571 1.370692 1.437925 1.446208 1.639865 5.016363 5.030972 5.077984 5.097599 5.124703 5.183232 5.835262 5.837492 5.850221 5.860967 5.881351 5.884854 5.893283 5.897609 5.931785 7.237411 7.288245 8.509584 8.664818 8.680731 22.237042 22.374375 22.382993 22.501935 22.528975 22.579683 22.583026 22.672923 22.731772 31.453993 41.373919 41.393175 41.505937 191.455576 191.528924 217.360229 217.538343 217.558371 137.016985 137.016951 137.016933 121.097903 121.096289 29.118588 29.118644 29.117207 22.044617 15.962486 15.958793 15.957185 15.953314 15.954539 15.954403 15.954535 15.954256 15.954777 21.398694 21.398274 21.398340 18.404728 18.394512 20.478848 20.478579 20.478197 20.497945 20.499135 20.497500 20.498447 20.498165 20.498658 17.465818 17.472697 17.477259 17.454628 17.460855 17.475794 2.644898 2.466094 2.873868 2.096592 2.269543 1.608638 3.158119 3.164765 1.823221 1.627631 2.155495 2.111199 2.328786 1.528340 1.988765 1.682340 2.564581 1.312130 1.963024 1.599254 1.971685 1.597251 1.121752 1.350737 2.040543 2.021273 1.759130 1.960006 1.651695 1.815742 1.360077 1.529704 1.964645 1.356848 1.395878 1.763007 2.204735 2.224424 2.367897 2.356296 2.376323 2.262193 2.199508 1.809671 2.162594 2.477262 2.349698 1.793502 2.401720 2.049995 2.840962 2.948650 2.320970 1.425189 2.667585 2.601603 2.599991 2.213349 2.536111 2.767686 2.620392 1.442335 1.830809 1.409460 1.309039 1.518309 1.332600 1.395430 1.364526 1.363591 1.593064 1.190723 1.731099 1.008168 1.864783 1.201531 1.308694 1.267213 1.852140 1.573466 1.541969 1.636127 1.693494 1.705866 1.542700 1.831745 1.770199 1.784295 1.789043 1.791464 1.860788 2.089714 2.145514 1.805245 2.680802 2.030241 2.080853 2.009065 2.333074 1.948253 2.353171 1.782741 2.926986 2.990640 2.482846 2.750454 2.847984 2.238509 2.894990 2.870550 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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0.78837 0.84225 0.85159 0.73708 0.81979 0.85417 0.74108 1.22731 0.97830 1.00543 1.14838 0.63840 1.79753 1.79599 1.79713 0.20955 0.20879 0.20956 0.70226 0.69172 0.69515 0.50286 0.32374 0.45396 0.74119 1.22713 0.98018 1.00725 1.10409 0.86850 1.80435 1.79167 1.79503 0.21054 0.21340 0.21215 0.76683 0.58990 0.64398 0.76746 0.53391 0.51780 1.13292 0.85883 0.98915 1.01463 1.18172 0.85403 1.20258 0.45896 0.29478 0.48299 1.13291 0.85883 0.98802 1.01498 1.23510 1.07377 0.93170 0.48995 0.42051 0.33213 1.13253 0.85917 0.97567 0.86315 1.30685 1.03615 1.03219 0.43888 0.25879 0.33575 1.15915 0.83111 0.82491 0.75022 0.98287 1.03176 1.10360 0.13105 0.24479 0.38557 1.17444 0.81391 0.74918 0.61865 0.76554 0.93041 0.88084 -0.02326 0.06620 0.17453 1.17443 0.81409 0.77123 0.30064 0.82309 0.91396 0.82305 -0.08066 -0.11976 0.06802 1.17439 0.81401 0.75563 0.56116 0.89856 0.89480 0.81784 -0.03061 0.12518 0.19491 1.17439 0.81404 0.75817 0.53163 0.92666 0.89248 0.79365 0.05221 0.12409 0.11072 1.17435 0.81407 0.75385 0.55969 0.92594 0.89386 0.80290 0.08175 0.15102 0.15941 1.17433 0.81410 0.74833 0.56073 0.90070 0.89010 0.83754 0.10836 0.15424 0.23662 1.17460 0.81416 0.79674 0.24585 0.86777 0.81554 0.77909 0.08238 0.07792 0.11711 1.17491 0.81377 0.71544 0.98038 0.77460 0.79611 0.79838 0.22898 0.21431 0.22175 1.17418 0.81431 0.72469 0.72931 0.88927 0.93991 0.91485 0.17692 0.23950 0.19129 0.50613 0.20787 0.50577 0.19858 0.50139 0.17362 0.51294 0.24837 0.49585 0.18393 0.50390 0.25330 0.50388 0.21972 0.50381 0.25282 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 Cl Cl Cl S S O O O N C C C C C C C C C H H H H H H H H 0.124455 0.147681 0.083255 0.872841 0.224649 -0.470592 -0.477881 -0.239140 -0.445027 -0.150454 0.511909 -0.205874 -0.178039 -0.316829 -0.425064 0.228830 -0.718630 -0.794212 0.285999 0.295642 0.324994 0.238692 0.320222 0.242798 0.276405 0.243370 0.00000 -3.02079854e+00 1.19162531e+00 1.53905702e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6781 3.0288 3.9119 9.1340 -136.2142 -140.9673 -149.0410 -16.8290 -7.2560 3.8198 5.8600 1.1069 -6.9669 -16.8290 -7.2560 3.8198 -471.8008 37.5454 -48.5853 -112.2006 76.5626 46.5736 -146.2717 12.9753 -15.5383 -10.8572 -9716.3264 -948.4253 -1964.1803 -254.8771 -724.3590 21.7449 37.7388 -364.0868 -16.8118 -1948.4384 -2029.6726 -471.9581 -8.0352 -127.4298 16.1405 0 -2803.141432 5.366E-9 8.803E-6 4.3567366,0.8229628,-5.1796994,-12.5119739,-5.3946403,2.8399597 C01 [X(C9H8Cl3N1O3S2)] -3.0207985 1.1916253 1.539057 @ -0.000013764 0.000016461 -0.000015413 0.000001959 0.000001796 -0.000003158 -0.000011668 0.000007475 0.000008207 -0.000017043 0.000006682 0.000016647 0.000007453 -0.000010655 0.000004976 0.000002541 0.000011027 -0.000002243 -0.000000740 -0.000014197 -0.000005842 -0.000003568 -0.000009649 -0.000009704 -0.000011211 0.000005844 -0.000002630 0.000021334 0.000005981 -0.000008830 0.000008489 -0.000010844 0.000007252 -0.000007470 -0.000001151 -0.000002235 -0.000005859 -0.000000237 -0.000000311 -0.000004906 0.000003016 -0.000010296 0.000000573 0.000000923 0.000005910 0.000004404 0.000015209 0.000005963 0.000024100 -0.000030359 0.000014857 0.000006073 0.000008145 -0.000013033 0.000001980 0.000001021 -0.000000606 -0.000000251 -0.000001118 -0.000000644 0.000001429 -0.000001143 0.000004635 0.000000017 0.000000357 -0.000000555 -0.000003565 -0.000000021 -0.000005449 -0.000002293 -0.000002715 0.000005412 -0.000001462 0.000000007 0.000002382 0.000003449 -0.000001857 0.000004709 340.5901999999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,4;17,1,2,3,5/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26ClClClS3S1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4;s4;;;s4;s9;s10;s10;s11s12;s11s13;s8s9;s1s2s3s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000257565 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8Cl3NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.5901999999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,4;17,1,2,3,5/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26ClClClS3S1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4;s4;;;s4;s9;s10;s10;s11s12;s11s13;s8s9;s1s2s3s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13271.inp" -scrdir="/scratch/" chk=000257565-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 000257565 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 35 35 35 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000106 0.000036 0.086863 0.024861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.448805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1962.3105601999 236 524 236 88 88 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 26 26 26 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 0 340.5901999999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,4;17,1,2,3,5/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26ClClClS3S1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4;s4;;;s4;s9;s10;s10;s11s12;s11s13;s8s9;s1s2s3s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042602 0.000000 3.042918 3.022027 0.000000 5.241841 3.953432 3.921777 0.000000 2.951710 3.094433 3.109547 2.590486 0.000000 5.527346 3.404110 3.865026 1.627516 3.496856 0.000000 6.213284 5.058636 5.426391 1.626846 3.320304 2.854474 0.000000 9.959354 10.233760 8.100410 7.020562 7.967395 8.070814 7.252496 0.000000 8.917708 8.876710 6.551915 6.066086 7.179152 6.742313 6.772951 2.348813 0.000000 5.964489 5.223094 4.004093 1.869803 3.549056 2.841216 2.843858 5.278371 4.196526 0.000000 7.806279 7.600161 5.494683 4.653145 5.871634 5.392429 5.392264 2.981136 1.414391 2.783431 0.000000 6.694725 6.369398 5.055513 2.821900 4.148895 4.099074 3.124618 4.240935 3.762119 1.405304 2.448886 0.000000 6.212980 5.360555 3.666669 2.819809 4.317730 3.101136 4.088245 5.381089 3.723771 1.406129 2.459986 2.477450 0.000000 7.594224 7.482005 5.720519 4.135013 5.316431 5.232476 4.507316 2.886590 2.492513 2.417976 1.425587 1.407719 2.856213 0.000000 7.168833 6.640124 4.536289 4.123143 5.440977 4.486302 5.210693 4.384625 2.425249 2.403225 1.425560 2.833657 1.404376 2.468997 0.000000 9.885097 10.055053 7.738496 7.068985 8.082756 7.914429 7.552529 1.261445 1.408619 5.224262 2.544069 4.470032 4.992764 3.065957 3.780396 0.000000 1.884715 1.859575 1.888864 3.514170 1.828266 3.658360 4.697268 8.897843 7.696337 4.349457 6.471398 5.293506 4.578738 6.295685 5.702524 8.774271 0.000000 11.046028 11.269514 8.787052 8.466959 9.448273 9.191082 9.031335 2.455742 2.456049 6.601797 3.832500 5.958026 6.175043 4.564581 4.840569 1.525534 9.993656 0.000000 6.823388 6.581499 5.633460 2.938984 4.083016 4.427888 2.683272 4.690158 4.664745 2.179220 3.447310 1.094440 3.462074 2.179198 3.927783 5.162732 5.522947 6.684429 0.000000 5.962031 4.742596 3.223120 2.937861 4.376066 2.646294 4.410086 6.423445 4.608231 2.180953 3.459491 3.462296 1.093542 3.949532 2.184321 5.943484 4.248814 7.019829 4.355262 0.000000 8.333928 8.418046 6.668331 5.001382 6.034865 6.210196 5.114114 2.164172 2.737086 3.417496 2.179874 2.179673 3.947006 1.090948 3.453349 2.767717 7.157168 4.284640 2.526087 5.040385 0.000000 7.635471 7.057074 4.795388 4.981685 6.224165 5.072736 6.180132 4.899056 2.642439 3.400067 2.191731 3.930283 2.162070 3.463232 1.096632 4.048048 6.213567 4.801555 5.024374 2.509207 4.359436 0.000000 9.173040 9.055569 6.610801 6.539087 7.653871 7.006480 7.409109 3.221766 1.023487 4.700628 2.073241 4.521996 3.935234 3.377275 2.533485 2.070270 7.949323 2.510230 5.502013 4.639713 3.743796 2.300266 0.000000 10.802512 11.199882 8.542168 8.723073 9.482372 9.395836 9.437776 3.183159 2.756826 6.863703 4.120679 6.344435 6.310284 4.997975 4.952210 2.185885 9.868966 1.105772 7.132930 7.075789 4.840410 4.768547 2.554133 0.000000 11.788773 12.133678 9.679410 9.212574 10.136656 10.044522 9.641034 2.568615 3.375532 7.370194 4.666079 6.570936 7.084546 5.163671 5.799074 2.145955 10.798764 1.098951 7.171900 7.983076 4.669175 5.850178 3.579686 1.791641 0.000000 11.593178 11.560148 9.151379 8.723514 9.940728 9.295563 9.313339 3.176371 2.763985 6.868859 4.125615 6.346422 6.320635 4.996543 4.960937 2.185187 10.419452 1.105807 7.128100 7.086657 4.831130 4.778599 2.569020 1.790688 1.791414 0.000000 C9H8Cl3NO3S2 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 0 340.5901999999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,4;17,1,2,3,5/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26ClClClS3S1O1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4;s4;;;s4;s9;s10;s10;s11s12;s11s13;s8s9;s1s2s3s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773434 0.1159219 0.1069601 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= 10440 NPrTT= 49852 LenC2= 8076 LenP2D= 23833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 214 214 214 214 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2802.44863388918 -2801.67622146582 0.772412423353 -2790.33179147553 11.344429990294 -2798.07116782570 -7.739376350173 -2802.16630076070 -4.095132935000 -2800.24349896699 1.922801793712 -2802.95466748520 -2.711168518210 -2802.64945482005 0.305212665149 -2802.81603480764 -0.166579987586 -2803.11717825356 -0.301143445920 -2803.13677319519 -0.019594941633 -2803.13742523774 -0.000652042551 -2803.13957272028 -0.002147482541 -2803.13893753309 0.000635187191 -2803.13850895937 0.000428573723 -2803.13972519521 -0.001216235843 -2803.14117305650 -0.001447861284 -2803.14128071239 -0.000107655892 -2803.14129880894 -0.000018096553 -2803.14141743325 -0.000118624311 -2803.14141583719 0.000001596064 -2803.14141617265 -0.000000335460 -2803.14141765544 -0.000001482789 -2803.14141808509 -0.000000429655 -2803.14141811133 -0.000000026239 -2803.14141811278 -0.000000001443 -2803.14141811401 -0.000000001239 -2803.14141811400 0.000000000012 -2803.14141811406 -0.000000000055 -2803.14141811410 -0.000000000045 -2803.14141811 30 2.794277202320e+03 -1.055974753308e+04 3.000018352443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 939524096 MDV= 548272634 LenX= 548272634 LenY= 548216497 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= 27966 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397726621. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.61D-14 1.23D-09 XBig12= 1.63D+03 2.41D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.61D-14 1.23D-09 XBig12= 7.28D+02 6.22D+00. 78 vectors produced by pass 2 Test12= 1.61D-14 1.23D-09 XBig12= 5.06D+00 4.68D-01. 78 vectors produced by pass 3 Test12= 1.61D-14 1.23D-09 XBig12= 1.15D-02 1.15D-02. 72 vectors produced by pass 4 Test12= 1.61D-14 1.23D-09 XBig12= 1.12D-05 2.19D-04. 21 vectors produced by pass 5 Test12= 1.61D-14 1.23D-09 XBig12= 2.32D-09 4.89D-06. 3 vectors produced by pass 6 Test12= 1.61D-14 1.23D-09 XBig12= 5.36D-13 1.13D-07. 3 vectors produced by pass 7 Test12= 1.61D-14 1.23D-09 XBig12= 5.95D-16 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 411 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.898 3.763 179.916 -6.919 -6.319 165.057 672.826 -67.228 517.903 -41.633 30.402 522.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1692.900S 2018-02-23T01:21:37.000+01:00 -100.73329 -100.72685 -100.72580 -88.30938 -88.12856 -18.80684 -18.80427 -18.77556 -14.08201 -10.09689 -10.04495 -10.00350 -9.98609 -9.96166 -9.95897 -9.95667 -9.94458 -9.93278 -9.21159 -9.20549 -9.20437 -7.90208 -7.72802 -7.03825 -7.03200 -7.03124 -7.02376 -7.02284 -7.01757 -7.01691 -7.01613 -7.01567 -5.92267 -5.92013 -5.91810 -5.75143 -5.74795 -5.73663 -0.99784 -0.98992 -0.91483 -0.90408 -0.86255 -0.82757 -0.76943 -0.76511 -0.74954 -0.72874 -0.70970 -0.69971 -0.65638 -0.61568 -0.59166 -0.55726 -0.54713 -0.53152 -0.49208 -0.46734 -0.45376 -0.44968 -0.44051 -0.43717 -0.43220 -0.42943 -0.42386 -0.41853 -0.40560 -0.40062 -0.39033 -0.38288 -0.37827 -0.35564 -0.35468 -0.31544 -0.31349 -0.30991 -0.29539 -0.29039 -0.28726 -0.28183 -0.27806 -0.27341 -0.27143 -0.26869 -0.25942 -0.24366 -0.23931 -0.23535 -0.18665 -0.11334 -0.10579 -0.08323 -0.07195 -0.05698 -0.04843 -0.03746 -0.02817 -0.02027 0.01155 0.01583 0.06151 0.06558 0.07949 0.10202 0.10520 0.12433 0.13584 0.13948 0.14962 0.15257 0.17698 0.18515 0.20936 0.22245 0.23562 0.24114 0.24328 0.26439 0.26837 0.27292 0.28073 0.28818 0.29450 0.30023 0.30686 0.31024 0.32150 0.33296 0.34493 0.35134 0.35829 0.36348 0.36931 0.38093 0.39212 0.39605 0.40039 0.41357 0.43801 0.45047 0.46733 0.47454 0.48074 0.52594 0.53576 0.54044 0.56137 0.56728 0.57143 0.57755 0.58206 0.59459 0.59946 0.60883 0.61996 0.63424 0.63804 0.64371 0.65040 0.66991 0.67879 0.69101 0.70952 0.71938 0.72689 0.73531 0.73943 0.76123 0.76678 0.77828 0.79770 0.79921 0.82423 0.82865 0.85284 0.86391 0.89486 0.90363 0.91787 0.92332 0.93837 0.94602 0.96148 0.98355 1.02044 1.02334 1.04694 1.04952 1.11874 1.16485 1.20415 1.26018 1.32337 1.35355 1.37065 1.43791 1.44618 1.63988 5.01638 5.03098 5.07799 5.09763 5.12472 5.18325 5.83527 5.83748 5.85023 5.86096 5.88138 5.88485 5.89330 5.89763 5.93180 7.23742 7.28826 8.50959 8.66483 8.68075 22.23703 22.37438 22.38300 22.50193 22.52896 22.57968 22.58303 22.67291 22.73176 31.45399 41.37392 41.39317 41.50593 191.45558 191.52893 217.36024 217.53836 217.55838 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 Cl Cl Cl S S O O O N C C C C C C C C C H H H H H H H H 0.124479 0.147722 0.083263 0.872765 0.224715 -0.470601 -0.477871 -0.239159 -0.444936 -0.150488 0.511737 -0.205796 -0.177864 -0.316924 -0.425020 0.228897 -0.718777 -0.794166 0.285990 0.295573 0.325051 0.238662 0.320209 0.242784 0.276393 0.243362 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 18 Cl Cl Cl S S O O O N C C C C C C C C C 0.124479 0.147722 0.083263 0.872765 0.224715 -0.470601 -0.477871 -0.239159 -0.124727 -0.150488 0.511737 0.080194 0.117710 0.008126 -0.186358 0.228897 -0.718777 -0.031626 0.00000 -2.88439821e+00 -1.79049042e+00 1.17870190e+00 3.54897999e+02 3.76302841e+00 1.79915659e+02 -6.91944820e+00 -6.31941372e+00 1.65056943e+02 -67.5528 -2.9131 0.0009 0.0013 0.0019 4.6361 7.7713 11.4059 20.3206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.5504 11.2055 20.3146 40.2941 47.7837 61.9070 73.3367 80.9844 98.0557 136.4350 152.4447 155.8987 175.3055 200.2955 210.5244 226.7562 280.7786 282.1689 293.1822 302.2991 321.6710 338.6230 376.5167 396.1383 406.1145 414.5689 435.6057 522.4131 552.9194 582.5178 603.2987 614.7136 630.7729 657.3278 672.7241 719.0866 721.8920 804.0202 816.1713 826.9619 860.7615 927.4307 944.0250 959.8215 974.8519 986.1050 1000.0296 1034.5348 1046.8699 1124.1388 1185.9084 1215.4485 1267.7712 1296.5466 1368.6946 1381.0175 1411.7067 1446.1877 1467.0693 1472.5821 1501.7333 1587.6215 1594.4933 1642.9072 2990.4049 3075.2760 3131.0581 3140.2402 3162.0728 3174.3111 3197.4709 3519.1174 1.0387 13.9291 14.0670 4.9612 13.7194 17.7985 6.9988 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