Gaussian 09 GINC-KIMIK2106 CBGUSER 000140869 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.65189999999984 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22083.inp" -scrdir="/scratch/" chk=000140869.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140869 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 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 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 (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 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 6 7 5 5 10 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 17 24 17 25 1.7203 1.7819 1.7869 1.2547 1.2547 1.4201 1.3948 1.3948 1.3924 1.3925 1.3949 1.0873 1.3949 1.0874 1.3948 1.3949 1.0871 1.087 1.3948 1.0872 1.3949 1.087 1.3948 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 8 2 2 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 4 10 10 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 101.2815 122.0412 118.9783 118.9805 119.9882 120.0112 120.0005 119.8402 119.8263 120.3335 119.997 121.0231 118.9799 120.0025 121.2942 118.702 120.0091 119.9983 119.9927 120.0069 117.98 122.013 120.0004 117.9786 122.0209 119.8363 121.4404 118.7221 119.8317 121.1619 119.0063 120.0013 119.202 120.7967 120.0003 119.199 120.8008 119.9834 120.0196 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 6 6 3 3 4 4 2 2 9 9 2 2 8 8 2 2 14 14 2 2 13 13 6 6 18 18 6 6 19 19 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 25 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 13 14 11 12 11 12 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 15 119.9957 -60.0568 -59.996 119.9728 0.0012 -179.9676 179.9806 0.0119 179.9263 -0.0853 -0.0211 179.9673 -179.9263 -0.3535 0.0211 179.594 179.9776 -0.4185 0.009 179.6129 -179.9805 -0.0068 -0.0118 179.9619 0.0109 -179.9986 -179.9778 0.0127 -0.0109 179.9034 -179.5947 0.3196 -179.9693 0.0406 -0.0006 -179.9907 179.9693 0.0586 0.0006 -179.9102 0.0066 179.895 -179.6081 0.2804 -0.0008 -179.9744 -179.9751 0.0513 179.8786 -0.0191 -0.0081 -179.9058 -179.8814 0.0163 0.0918 179.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 8001 NPrTT= 40282 LenC2= 6788 LenP2D= 22003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.88D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.01082 0.01425 0.01880 0.01938 0.02029 0.02090 0.02119 0.02143 0.02152 0.02156 0.02157 0.02158 0.02160 0.02163 0.02166 0.02167 0.02188 0.02210 0.02319 0.02488 0.09557 0.10873 0.14991 0.15963 0.15983 0.16005 0.16008 0.16014 0.16069 0.17763 0.19253 0.21509 0.22046 0.22172 0.23014 0.23248 0.24181 0.24985 0.25017 0.25127 0.25399 0.25965 0.27483 0.30280 0.32240 0.35129 0.35136 0.35153 0.35158 0.35160 0.35181 0.35195 0.35327 0.40518 0.42250 0.42343 0.42675 0.43038 0.43681 0.45913 0.46490 0.46537 0.46620 0.46769 0.47601 0.50483 0.75686 0.81521 RFO step: Lambda=-1.20793442D-07. 1 2 0.00109731 0.00000071 0.00000056 0.00000032 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.43735 3.46762 3.48510 2.44486 2.44478 2.78923 2.68594 2.67739 2.67208 2.67230 2.65463 2.06947 2.65861 2.06688 2.67254 2.66943 2.06546 2.06587 2.67168 2.06764 2.67103 2.06781 2.66332 2.06656 2.66371 2.06638 1.79419 2.16263 2.06001 2.06054 2.02824 2.15684 2.09811 2.08816 2.09025 2.10295 2.09664 2.09706 2.08949 2.09340 2.10122 2.08857 2.08010 2.08094 2.12215 2.07604 2.12167 2.08548 2.08004 2.11929 2.08385 2.09387 2.09570 2.09361 2.09393 2.09633 2.09292 2.07274 2.10533 2.10511 2.07282 2.10539 2.10496 2.07722 2.07595 2.13002 -3.11862 0.02495 -1.65063 1.55550 -0.00371 3.13691 3.13861 -0.00395 -3.13896 0.00331 0.00073 -3.14018 3.13968 -0.00080 0.00014 -3.14034 -3.08382 0.05700 -0.00725 3.13357 3.08562 -0.05390 0.00913 -3.13039 -0.00118 3.14115 3.13973 -0.00112 -0.00052 -3.14083 3.13997 -0.00033 3.14141 -0.00091 0.00080 -3.14152 -3.14055 -0.00022 0.00005 3.14038 0.00119 3.13974 -3.13963 -0.00108 -0.00490 3.14102 3.13463 -0.00265 -3.14094 0.00303 0.00370 -3.13552 -3.14039 -0.00118 -0.00312 3.13610 -0.00007 0.00003 -0.00002 -0.00005 -0.00005 0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00007 0.00011 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00008 -0.00013 -0.00004 -0.00004 -0.00004 0.00007 -0.00001 0.00000 -0.00001 -0.00008 0.00003 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00007 0.00002 0.00009 -0.00005 -0.00004 -0.00005 0.00007 0.00000 -0.00018 0.00001 -0.00003 0.00003 -0.00026 0.00032 -0.00006 -0.00002 0.00009 -0.00005 0.00002 0.00013 -0.00015 0.00001 0.00007 -0.00007 0.00000 0.00009 -0.00009 0.00006 -0.00014 0.00008 0.00006 -0.00006 0.00000 0.00006 -0.00004 -0.00003 0.00003 -0.00017 0.00014 -0.00003 -0.00001 0.00004 -0.00003 0.00006 -0.00003 -0.00011 0.00009 0.00002 0.00092 0.00048 0.00003 -0.00039 0.00023 0.00028 0.00012 0.00017 -0.00033 -0.00012 0.00009 0.00031 0.00024 -0.00004 -0.00022 -0.00049 -0.00032 -0.00067 0.00011 -0.00023 0.00010 0.00043 -0.00033 0.00000 0.00006 0.00002 -0.00016 -0.00020 0.00020 -0.00005 0.00047 0.00022 -0.00002 0.00002 -0.00007 -0.00004 -0.00011 0.00013 -0.00006 0.00019 0.00020 0.00006 0.00055 0.00040 0.00023 0.00042 -0.00010 0.00009 -0.00060 -0.00031 -0.00046 -0.00016 0.00039 0.00009 0.00020 -0.00010 -0.00012 0.00011 -0.00002 -0.00005 -0.00005 0.00009 0.00007 -0.00008 -0.00005 0.00008 0.00004 -0.00001 0.00005 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00003 0.00004 0.00001 0.00000 0.00001 0.00010 -0.00005 0.00006 -0.00001 -0.00013 0.00022 -0.00010 0.00019 -0.00016 -0.00001 0.00008 0.00003 -0.00010 0.00002 0.00005 -0.00007 0.00009 -0.00001 -0.00007 -0.00001 -0.00007 0.00009 0.00008 -0.00007 -0.00002 -0.00004 0.00002 0.00002 0.00007 -0.00015 0.00008 0.00001 -0.00008 0.00007 -0.00008 0.00009 -0.00001 -0.00011 0.00007 0.00004 0.00006 0.00069 0.00063 0.00030 0.00074 0.00071 0.00039 0.00037 0.00046 0.00035 -0.00015 -0.00026 -0.00048 -0.00033 0.00018 0.00032 -0.00035 -0.00040 -0.00002 -0.00007 0.00054 0.00016 0.00019 -0.00019 0.00007 0.00003 0.00018 0.00014 -0.00012 0.00022 -0.00027 0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00007 -0.00027 0.00004 -0.00029 -0.00016 0.00054 -0.00011 0.00059 -0.00017 -0.00030 0.00020 0.00007 0.00033 0.00018 -0.00037 -0.00052 -0.00016 -0.00001 -0.00003 0.00012 -0.00026 0.00003 -0.00015 -0.00009 -0.00010 0.00005 0.00014 -0.00010 -0.00004 0.00008 -0.00004 0.00002 0.00007 0.00000 0.00003 -0.00008 0.00000 0.00002 0.00007 0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00007 0.00001 -0.00008 -0.00004 0.00003 0.00001 -0.00039 0.00055 -0.00016 0.00017 -0.00007 -0.00006 0.00010 0.00016 -0.00026 0.00003 0.00012 -0.00015 0.00009 0.00008 -0.00016 0.00005 -0.00022 0.00017 0.00014 -0.00013 -0.00002 0.00003 -0.00002 0.00000 0.00010 -0.00032 0.00021 -0.00002 -0.00008 0.00011 -0.00011 0.00015 -0.00004 -0.00022 0.00016 0.00006 0.00097 0.00117 0.00066 -0.00010 0.00097 0.00100 0.00051 0.00054 0.00012 0.00023 -0.00007 0.00005 -0.00024 -0.00037 -0.00004 -0.00017 -0.00068 -0.00107 0.00009 -0.00031 0.00064 0.00059 -0.00014 -0.00019 0.00013 0.00005 0.00002 -0.00006 0.00008 0.00017 0.00021 0.00030 -0.00006 0.00001 -0.00009 -0.00002 -0.00004 -0.00014 -0.00001 -0.00011 0.00004 0.00060 0.00044 0.00100 0.00005 0.00011 0.00010 0.00016 -0.00027 -0.00013 -0.00083 -0.00069 0.00023 0.00008 0.00017 0.00002 3.43710 3.46765 3.48495 2.44477 2.44469 2.78927 2.68608 2.67729 2.67204 2.67237 2.65459 2.06949 2.65868 2.06688 2.67257 2.66935 2.06546 2.06589 2.67175 2.06767 2.67105 2.06779 2.66333 2.06653 2.66378 2.06640 1.79411 2.16259 2.06004 2.06056 2.02785 2.15739 2.09794 2.08833 2.09018 2.10289 2.09674 2.09721 2.08923 2.09343 2.10133 2.08843 2.08019 2.08102 2.12198 2.07609 2.12145 2.08565 2.08019 2.11917 2.08383 2.09389 2.09568 2.09361 2.09404 2.09601 2.09314 2.07272 2.10524 2.10522 2.07271 2.10554 2.10492 2.07700 2.07611 2.13008 -3.11764 0.02612 -1.64997 1.55541 -0.00275 3.13791 3.13912 -0.00341 -3.13884 0.00355 0.00066 -3.14014 3.13944 -0.00117 0.00010 -3.14051 -3.08449 0.05593 -0.00716 3.13326 3.08626 -0.05331 0.00899 -3.13058 -0.00106 3.14121 3.13975 -0.00118 -0.00045 -3.14066 3.14018 -0.00003 3.14135 -0.00090 0.00072 -3.14153 -3.14059 -0.00036 0.00004 3.14028 0.00123 3.14034 -3.13919 -0.00008 -0.00484 3.14113 3.13473 -0.00248 -3.14121 0.00290 0.00286 -3.13620 -3.14017 -0.00110 -0.00295 3.13611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000022 0.003592 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.780599e-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 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 6 7 5 5 10 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 17 24 17 25 1.819 1.835 1.8442 1.2938 1.2937 1.476 1.4213 1.4168 1.414 1.4141 1.4048 1.0951 1.4069 1.0937 1.4142 1.4126 1.093 1.0932 1.4138 1.0941 1.4134 1.0942 1.4094 1.0936 1.4096 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 4 2 2 8 2 2 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 1 1 15 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 4 10 10 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 102.7996 123.9097 118.0299 118.0605 116.2093 123.578 120.2126 119.6425 119.7628 120.4902 120.1284 120.1526 119.719 119.9428 120.3908 119.6664 119.181 119.2289 121.5902 118.9483 121.5625 119.4892 119.1777 121.4265 119.3958 119.9698 120.075 119.9552 119.9736 120.1106 119.9156 118.7595 120.6263 120.614 118.7641 120.6301 120.6054 119.0159 118.9431 122.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 6 6 3 3 4 4 2 2 9 9 2 2 8 8 2 2 14 14 2 2 13 13 6 6 18 18 6 6 19 19 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 13 14 11 12 11 12 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 24 17 24 17 25 17 25 1 16 1 16 1 15 1 -178.6836 1.4295 -94.5744 89.1238 -0.2128 179.7319 179.8293 -0.2261 -179.8493 0.1898 0.0418 -179.9191 179.8906 -0.0458 0.008 -179.9285 -176.6897 3.266 -0.4153 179.5403 176.7931 -3.0881 0.5232 -179.358 -0.0678 179.9748 179.8933 -0.0641 -0.0299 -179.9561 179.907 -0.0192 179.9894 -0.0523 0.0461 -179.9956 -179.9403 -0.0126 0.003 179.9307 0.0684 179.8939 -179.8873 -0.0617 -0.2805 179.967 179.6009 -0.1516 -179.9627 0.1736 0.2118 -179.6519 -179.9313 -0.0675 -0.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.65189999999984 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292312 0.000000 10.366173 6.690301 0.000000 9.691568 6.690312 2.195228 0.000000 9.503766 5.991754 1.254739 1.254684 0.000000 6.867323 1.781864 4.941285 4.941202 4.209892 0.000000 4.505365 1.786947 7.383084 7.118012 6.580290 2.759352 0.000000 7.794847 2.757708 4.121966 4.721588 3.714452 1.394798 3.827288 0.000000 6.773005 2.758030 4.721556 4.121782 3.714341 1.394808 3.228085 2.415876 0.000000 8.473234 4.571691 2.305958 2.305939 1.420064 2.789828 5.224893 2.416092 2.416044 0.000000 8.548577 4.058000 2.727795 3.569852 2.437922 2.415935 4.948830 1.394926 2.789612 1.394840 0.000000 7.628398 4.058260 3.569830 2.727612 2.437821 2.416010 4.501516 2.789732 1.394926 1.394876 2.415876 0.000000 3.999220 2.758292 7.196967 7.083820 6.500251 3.225093 1.392422 3.946292 3.714575 5.248292 4.913781 4.729738 0.000000 3.999623 2.758163 8.433945 7.878903 7.512123 3.823663 1.392496 5.053343 3.946483 6.193971 6.116262 5.239031 2.415853 0.000000 2.702500 4.058470 8.110066 7.820199 7.375295 4.498376 2.411828 5.238356 4.728893 6.237530 6.064374 5.630189 1.394818 2.789645 0.000000 2.703004 4.058429 9.225498 8.547136 8.281007 4.945224 2.411897 6.115905 4.913229 7.051853 7.073977 6.064405 2.789621 1.394888 2.415891 0.000000 1.720346 4.571968 9.079230 8.520266 8.219390 5.221436 2.785020 6.193299 5.247359 7.071124 7.051675 6.237330 2.415918 2.415984 1.394826 1.394847 0.000000 8.135080 2.910746 4.766949 5.674718 4.580156 2.165822 4.099931 1.087267 3.407984 3.394399 2.144206 3.876875 4.153067 5.402653 5.488713 6.485946 6.521995 0.000000 6.298550 2.916201 5.672468 4.762919 4.577275 2.168767 3.049879 3.409848 1.087389 3.392539 3.876786 2.141298 3.760274 3.381104 4.596737 4.292176 4.824209 4.320771 0.000000 9.365300 4.890783 2.460534 3.946164 2.698971 3.387045 5.829408 2.133186 3.876219 2.176003 1.087093 3.414191 5.674216 7.065442 6.813199 8.009036 7.899062 2.431751 4.963523 0.000000 7.810776 4.891051 3.946159 2.460409 2.698905 3.387044 5.137965 3.876286 2.133129 2.176075 3.414188 1.087043 5.386923 5.660904 6.108839 6.351834 6.556192 4.963526 2.427140 4.335891 0.000000 4.843739 2.915891 6.573287 6.757714 6.032250 3.047214 2.167962 3.380648 3.759970 4.825066 4.292677 4.597391 1.087184 3.409509 2.141252 3.876597 3.392368 3.454342 4.103535 4.911347 5.384336 0.000000 4.847260 2.910584 8.812851 8.174229 7.850556 4.095895 2.165004 5.402249 4.153077 6.522192 6.485778 5.489025 3.407558 1.087036 3.876563 2.144267 3.394288 5.764888 3.454745 7.465316 5.857398 4.319928 0.000000 2.865654 4.904604 8.229433 8.055436 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72296 -88.11112 -18.79684 -18.79674 -14.21802 -9.98056 -9.97984 -9.96897 -9.95760 -9.94601 -9.94515 -9.94248 -9.94178 -9.93592 -9.93566 -9.93506 -9.93491 -9.20408 -7.71510 -7.02943 -7.01601 -7.01528 -5.73837 -5.73275 -5.72381 -1.14792 -0.97710 -0.85157 -0.84396 -0.80990 -0.78093 -0.73449 -0.72324 -0.71582 -0.67947 -0.62868 -0.59408 -0.58881 -0.56237 -0.55049 -0.50625 -0.49423 -0.48906 -0.46931 -0.45648 -0.44968 -0.43246 -0.43148 -0.42695 -0.41486 -0.40962 -0.39934 -0.38421 -0.37314 -0.35437 -0.34683 -0.34511 -0.33196 -0.30871 -0.28716 -0.27720 -0.27497 -0.26599 -0.26341 -0.26082 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AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.459803 0.000000 11.318084 6.795967 0.000000 10.033317 6.834972 2.283660 0.000000 10.137771 6.110993 1.293766 1.293724 0.000000 7.153710 1.834987 5.019094 5.018155 4.278729 0.000000 4.617233 1.844237 7.762143 7.260016 6.836310 2.875386 0.000000 8.573146 2.773293 4.179189 4.804495 3.775924 1.421338 4.205978 0.000000 6.627180 2.872338 4.807398 4.182183 3.778934 1.416814 3.089815 2.460542 0.000000 8.991710 4.635342 2.376374 2.376718 1.475996 2.802733 5.415914 2.428306 2.431562 0.000000 9.405464 4.100285 2.775075 3.652805 2.492827 2.449078 5.319978 1.404771 2.839419 1.414246 0.000000 7.668592 4.168002 3.651456 2.775841 2.492031 2.444685 4.487441 2.834281 1.406873 1.412604 2.467501 0.000000 4.103821 2.824917 8.374169 7.716154 7.398314 3.710278 1.414006 5.025768 3.715843 6.039217 6.057794 5.021822 0.000000 4.102986 2.826692 8.283773 7.621678 7.306711 3.655186 1.414118 4.963782 3.647116 5.953699 5.980836 4.939644 2.455254 0.000000 2.789612 4.145400 9.400641 8.467247 8.328519 4.936927 2.448571 6.309998 4.669167 7.051008 7.251729 5.876110 1.413791 2.837786 0.000000 2.788760 4.146384 9.318150 8.378849 8.245080 4.894415 2.448419 6.259521 4.612827 6.975917 7.185964 5.803906 2.837760 1.413447 2.465994 0.000000 1.818970 4.641070 9.812993 8.757865 8.696081 5.402424 2.798265 6.813796 5.029433 7.448201 7.725318 6.204291 2.429506 2.429446 1.409370 1.409577 0.000000 9.132738 2.868418 4.837263 5.775033 4.657622 2.187049 4.583607 1.095115 3.452592 3.423228 2.167477 3.929388 5.434718 5.384063 6.790538 6.749205 7.330631 0.000000 5.573428 3.041860 5.774938 4.836500 4.657289 2.184387 2.573601 3.453636 1.093746 3.423731 3.933165 2.167670 3.047594 2.991861 3.773552 3.726737 4.043679 4.359296 0.000000 10.488064 4.957972 2.432364 3.977661 2.693137 3.450512 6.321976 2.185263 3.932098 2.171766 1.092996 3.448318 7.067370 6.989610 8.298276 8.230601 8.793689 2.519853 5.025818 0.000000 7.610393 5.056943 3.975390 2.431526 2.690933 3.445601 5.062929 3.927158 2.185922 2.169457 3.448120 1.093212 5.458172 5.375230 6.094787 6.018255 6.334161 5.022266 2.518289 4.334482 0.000000 4.966859 2.949206 8.243956 7.728403 7.342665 3.756774 2.178811 4.914623 3.901122 6.004557 5.933228 5.123443 1.094149 3.445349 2.177330 3.931895 3.424603 5.254740 3.437311 6.880734 5.623250 0.000000 4.965357 2.952753 8.083254 7.563549 7.181198 3.661851 2.179370 4.803579 3.787159 5.854045 5.795552 4.982816 3.445650 1.094241 3.932002 2.176672 3.424387 5.162838 3.352118 6.740710 5.482938 4.347497 0.000000 2.921684 5.008253 10.022619 9.020891 8.942386 5.744414 3.443708 7.076192 5.426994 7.722638 7.968517 6.544359 2.184030 3.931322 1.093578 3.453807 2.179911 7.557911 4.542340 9.001162 6.687312 2.517241 5.025535 0.000000 2.919978 5.009764 9.885496 8.873673 8.804588 5.679759 3.443517 6.996566 5.341052 7.601095 7.862534 6.429345 3.931204 2.183682 3.453627 1.093483 2.179927 7.492307 4.473311 8.890713 6.563467 5.025344 2.516306 4.352141 0.000000 0.8250444 0.1454703 0.1294685 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= 191 191 191 191 191 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 40282 LenC2= 6698 LenP2D= 21549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1523.88266655404 -1523.88513608501 -0.002469530970 -1524.23921644925 -0.354080364236 -1524.24706011030 -0.007843661051 -1524.26552456396 -0.018464453668 -1524.26796248333 -0.002437919367 -1524.27170390575 -0.003741422416 -1524.27198652068 -0.000282614933 -1524.27199415982 -0.000007639144 -1524.27228362716 -0.000289467338 -1524.27228382973 -0.000000202569 -1524.27228398101 -0.000000151281 -1524.27228442212 -0.000000441107 -1524.27228453581 -0.000000113692 -1524.27228454325 -0.000000007437 -1524.27228454372 -0.000000000467 -1524.27228454377 -0.000000000052 -1524.27228454380 -0.000000000029 -1524.27228454 18 1.520022393481e+03 -6.155048901912e+03 1.829347837295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523208. IVT= 143840 IEndB= 143840 NGot= 2818572288 MDV= 2608231693 LenX= 2608231693 LenY= 2608190448 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54926477e+00 8.06259192e-01 -4.86760202e-02 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 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031151354 -0.031927767 0.003772281 0.004091674 0.038166166 -0.001426614 -0.030085906 0.014262106 0.040554406 -0.001537038 -0.034647104 -0.039336968 -0.002080929 -0.001339497 0.000240015 0.001740202 -0.003808292 0.001232537 -0.003256337 -0.002926622 -0.002759008 -0.005184121 0.006111374 0.006745386 -0.001732465 -0.008079915 -0.008095100 0.019655195 0.013064027 0.000046177 -0.006017468 0.009939758 0.013728901 0.007657899 -0.008674188 -0.015185849 -0.001695060 -0.004227526 0.010758541 0.004370996 0.004377986 -0.009362853 -0.002597983 -0.006376940 0.011516841 0.009426595 0.000143581 -0.009494255 -0.019021848 0.019899230 -0.003179257 0.002902223 0.003348031 0.002546281 0.004500936 0.000755189 -0.002278207 -0.006055262 -0.003594370 0.000990957 -0.005831255 -0.004077783 -0.000609495 -0.004207681 0.001974439 0.002581765 -0.001875212 0.003404979 -0.003657075 0.001466192 -0.003804330 0.003613808 0.004215300 -0.001962535 -0.002943214 0.040554406 0.012745323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1524.28586947993 -1524.29396062904 -0.008091149115 -1524.29396670022 -0.000006071178 -1524.29395789252 0.000008807704 -1524.29395906941 -0.000001176891 -1524.29400483861 -0.000045769207 -1524.29398204232 0.000022796297 -1524.29398237437 -0.000000332048 -1524.29398213703 0.000000237341 -1524.29398242243 -0.000000285408 -1524.29398245076 -0.000000028329 -1524.29398245412 -0.000000003361 -1524.29398245427 -0.000000000146 -1524.29398245430 -0.000000000032 -1524.29398245429 0.000000000007 -1524.29398245 15 1.518779672512e+03 -6.090323169177e+03 1.797741525661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523208. IVT= 143840 IEndB= 143840 NGot= 2818572288 MDV= 2608231693 LenX= 2608231693 LenY= 2608190448 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724601 -88.126679 -18.797073 -18.797025 -14.208450 -9.996853 -9.977793 -9.977674 -9.973266 -9.951350 -9.951323 -9.950187 -9.950160 -9.945870 -9.945777 -9.944022 -9.942321 -9.203586 -7.727960 -7.029439 -7.015651 -7.015134 -5.751292 -5.745845 -5.737329 -1.105558 -0.950104 -0.840142 -0.827832 -0.796827 -0.765586 -0.724692 -0.720993 -0.715806 -0.676526 -0.625314 -0.593796 -0.589277 -0.563557 -0.543925 -0.503404 -0.487378 -0.466173 -0.459460 -0.455034 -0.449206 -0.435715 -0.428906 -0.426381 -0.418059 -0.412995 -0.391355 -0.380265 -0.367384 -0.354731 -0.352078 -0.341727 -0.328622 -0.307011 -0.292330 -0.288895 -0.270214 -0.268045 -0.260473 -0.254885 -0.248721 -0.235803 -0.223098 -0.136564 -0.085597 -0.082104 -0.070165 -0.050907 -0.036192 -0.015661 0.005769 0.056519 0.063368 0.070784 0.086723 0.099759 0.112104 0.121687 0.124635 0.133681 0.134384 0.145403 0.150682 0.174074 0.180000 0.182514 0.184281 0.202315 0.207799 0.237929 0.244728 0.264658 0.265315 0.276684 0.280605 0.292631 0.301466 0.304143 0.311175 0.312091 0.314428 0.325551 0.331286 0.333720 0.345570 0.348910 0.359187 0.363013 0.368232 0.372901 0.377275 0.384213 0.384892 0.399440 0.401365 0.408005 0.412915 0.424700 0.439963 0.459780 0.477166 0.484906 0.491093 0.500172 0.525884 0.536244 0.551649 0.563834 0.564386 0.577414 0.590047 0.591708 0.606790 0.622304 0.634616 0.652885 0.668219 0.676727 0.694419 0.698831 0.701875 0.726442 0.733983 0.748181 0.771133 0.778258 0.824858 0.840045 0.866927 0.885711 0.892331 0.910723 0.914228 0.920116 0.955685 0.986362 1.002833 1.010838 1.020919 1.077969 1.081136 1.132626 1.175084 1.185374 1.242360 1.288396 1.302472 1.371072 1.424167 1.443124 1.543647 1.739357 5.116252 5.129137 5.230563 5.853829 5.884870 5.888944 7.484200 8.781800 22.229939 22.260279 22.467190 22.523166 22.529153 22.537746 22.589408 22.597055 22.635054 22.672024 22.734009 22.742525 31.344448 41.450881 41.554697 191.751677 217.681216 137.016882 121.095926 29.116790 29.117110 22.046919 15.956752 15.955351 15.955194 15.955740 15.953989 15.956078 15.954683 15.955315 15.954161 15.954698 15.954988 15.954655 21.398116 18.392515 20.478980 20.497559 20.497790 17.452174 17.460946 17.472461 2.491608 2.816022 1.772168 1.620058 2.215052 1.998063 2.075469 1.622903 1.648821 2.110401 2.216298 1.476697 1.509186 1.684085 1.555947 1.718214 1.910716 1.695475 1.765917 1.383328 1.784263 1.459543 1.319032 2.163858 1.181462 1.217008 1.944862 1.122771 1.067968 1.763757 1.367290 1.451394 1.741330 1.895200 1.559505 2.247006 1.319555 1.695587 1.741524 2.369776 1.785384 2.584000 1.815561 2.447135 1.597446 1.366451 1.438784 1.877423 2.586186 2.196167 2.383208 2.112890 2.392287 1.834674 1.283806 1.951430 1.192670 1.278229 1.341339 1.508497 1.504662 1.828984 1.925884 1.251219 1.368835 0.950701 1.652670 2.120544 1.924318 1.290419 1.862808 1.361262 1.385956 1.474534 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2017-07-15T01:21:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O N C C C C C C C C C C C C H H H H H H H H 0.011034 0.321686 -0.202668 -0.201687 0.030856 -0.271954 -0.237584 -0.228141 -0.123314 0.382695 -0.349819 -0.354204 -0.158350 -0.252623 -0.184797 -0.181654 -0.168168 0.270307 0.262993 0.293148 0.292492 0.259851 0.266614 0.261574 0.261714 0.00000 -9.99685 -9.97779 -9.97767 -9.97327 -9.95135 -9.95132 -9.95019 -9.95016 -9.94587 -9.94578 -9.94402 -9.94232 -9.20359 -7.72796 -7.02944 -7.01565 -7.01513 -5.75129 -5.74585 -5.73733 -1.10556 -0.95010 -0.84014 -0.82783 -0.79683 -0.76559 -0.72469 -0.72099 -0.71581 -0.67653 -0.62531 -0.59380 -0.58928 -0.56356 -0.54393 -0.50340 -0.48738 -0.46617 -0.45946 -0.45503 -0.44921 -0.43572 -0.42891 -0.42638 -0.41806 -0.41299 -0.39136 -0.38026 -0.36738 -0.35473 -0.35208 -0.34173 -0.32862 -0.30701 -0.29233 -0.28889 -0.27021 -0.26804 -0.26047 -0.25488 -0.24872 -0.23580 -0.22310 -0.13656 -0.08560 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6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97468 1.01031 1.09023 0.92764 1.79085 1.79459 1.80196 0.22840 0.22811 0.22729 0.77021 0.81770 0.91419 0.73935 0.81090 0.93842 0.74106 1.22732 0.97835 1.00668 1.08272 0.86659 1.78827 1.79854 1.80837 0.21199 0.21088 0.20921 0.57625 0.70145 0.82838 0.25994 0.59212 0.83926 1.13276 0.85883 0.99068 0.93118 1.02769 1.17900 1.07913 0.26982 0.36796 0.37835 1.13276 0.85883 0.99070 0.93084 1.37193 0.89756 1.01653 0.45609 0.21556 0.34434 1.15966 0.83047 0.89454 0.64481 0.99020 0.95606 0.96273 0.14714 0.11410 0.27776 1.17450 0.81395 0.75088 0.64889 0.86131 0.89697 0.79289 0.01951 0.04522 0.22008 1.17442 0.81402 0.74263 0.60175 0.82910 0.83066 0.91317 0.15551 0.12235 0.06492 1.17436 0.81412 0.75217 0.53684 0.89518 0.92091 0.80410 -0.10129 0.17937 0.22201 1.17436 0.81408 0.75210 0.52921 0.94521 0.88282 0.79433 0.06226 -0.02656 0.17389 1.17438 0.81404 0.76795 0.35038 0.81483 0.90536 0.85949 -0.09963 -0.12906 0.16233 1.17440 0.81406 0.75777 0.55117 0.95912 0.88554 0.76563 0.14316 0.10213 0.18945 1.17439 0.81403 0.75667 0.56179 0.90569 0.93073 0.77409 0.06377 0.17947 0.20953 1.17443 0.81406 0.75899 0.52121 0.83994 0.82719 0.93312 0.07455 0.05169 0.20737 1.17443 0.81405 0.75888 0.51964 0.83879 0.85275 0.90897 0.07135 0.18477 0.07453 1.17439 0.81410 0.75571 0.51715 0.84924 0.86273 0.90180 0.11009 0.18406 0.02216 1.17439 0.81410 0.75569 0.51721 0.84953 0.83438 0.92994 0.11195 0.06143 0.14375 1.17452 0.81400 0.75364 0.64662 0.78241 0.81422 0.93115 0.08626 0.09580 0.00612 0.51247 0.23541 0.51131 0.22669 0.50606 0.20397 0.50611 0.20517 0.51155 0.21982 0.51155 0.21904 0.50978 0.22470 0.50982 0.22443 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 Cl S O O N C C C C C C C C C C C C H H H H H H H H -0.032683 0.272630 -0.215398 -0.215141 0.022532 -0.224186 -0.248531 -0.197774 -0.101686 0.379940 -0.342431 -0.370171 -0.202551 -0.198157 -0.191426 -0.192363 -0.104743 0.252121 0.261999 0.289971 0.288726 0.268632 0.269408 0.265528 0.265754 0.00000 1.96051679e+00 7.69173505e-01 4.35118166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9831 1.9550 1.1060 5.4660 -145.2980 -112.8489 -106.7773 -9.1981 -5.6466 -3.9567 -23.6566 8.7925 14.8641 -9.1981 -5.6466 -3.9567 14.4902 4.8847 6.4577 -51.4837 53.5446 37.6830 -22.6580 -2.7242 13.2628 -9.8910 -9565.0660 -1257.9773 -523.6643 212.5953 -122.2014 301.0936 -187.8807 10.3104 -212.0220 -1628.2003 -1380.1696 -299.7490 -150.2704 -22.0628 102.0822 0 -1524.2939825 5.717E-9 3.32E-5 -17.588101,6.5370193,11.0510818,-6.8385272,-4.1980781,-2.9417305 C01 [X(C12H8Cl1N1O2S1)] 1.9605168 0.7691735 0.4351182 @ -0.000042272 0.000045510 0.000031328 -0.000001394 0.000039639 0.000016513 0.000036312 -0.000023069 -0.000034717 -0.000009572 0.000053195 0.000004137 -0.000051836 -0.000048993 0.000035117 0.000087008 -0.000126591 -0.000044571 -0.000027738 0.000040160 0.000063802 -0.000017646 0.000009197 0.000019032 -0.000010655 0.000045573 0.000031900 0.000020198 -0.000029192 -0.000026647 0.000012445 -0.000001254 0.000007803 -0.000039518 0.000036650 0.000000594 -0.000031790 -0.000016263 -0.000034148 0.000026017 -0.000013550 -0.000030895 0.000069545 -0.000030526 0.000004225 -0.000019813 0.000023735 -0.000038231 0.000040400 -0.000029957 -0.000040512 -0.000025367 0.000004403 0.000011615 -0.000008386 -0.000006323 -0.000019559 0.000009855 0.000013379 0.000018046 0.000004145 -0.000005085 -0.000002738 0.000016843 0.000014529 0.000014336 -0.000018149 0.000016306 0.000034675 -0.000028751 -0.000015625 -0.000016684 0.000010117 0.000004150 -0.000004420 257.65189999999984 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000140869 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.65189999999984 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6723.inp" -scrdir="/scratch/" chk=000140869-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 000140869 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 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 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 (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| 0.000145 0.000047 0.087884 0.033576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.5079353595 202 464 202 68 68 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 25 25 25 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 0 257.65189999999984 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.459803 0.000000 11.318084 6.795967 0.000000 10.033317 6.834973 2.283660 0.000000 10.137771 6.110994 1.293766 1.293725 0.000000 7.153710 1.834987 5.019094 5.018155 4.278728 0.000000 4.617234 1.844237 7.762143 7.260015 6.836310 2.875386 0.000000 8.573147 2.773294 4.179189 4.804495 3.775924 1.421338 4.205978 0.000000 6.627181 2.872339 4.807397 4.182183 3.778933 1.416815 3.089815 2.460543 0.000000 8.991710 4.635342 2.376374 2.376718 1.475996 2.802733 5.415913 2.428306 2.431561 0.000000 9.405464 4.100285 2.775075 3.652805 2.492827 2.449077 5.319978 1.404770 2.839419 1.414246 0.000000 7.668592 4.168002 3.651456 2.775841 2.492032 2.444685 4.487440 2.834281 1.406873 1.412604 2.467501 0.000000 4.103820 2.824917 8.374169 7.716154 7.398314 3.710278 1.414006 5.025768 3.715843 6.039217 6.057794 5.021822 0.000000 4.102986 2.826692 8.283773 7.621678 7.306712 3.655187 1.414119 4.963783 3.647117 5.953700 5.980836 4.939644 2.455254 0.000000 2.789612 4.145400 9.400641 8.467247 8.328519 4.936927 2.448571 6.309998 4.669167 7.051008 7.251728 5.876109 1.413791 2.837787 0.000000 2.788761 4.146384 9.318150 8.378849 8.245081 4.894416 2.448419 6.259522 4.612828 6.975917 7.185964 5.803906 2.837760 1.413447 2.465994 0.000000 1.818970 4.641071 9.812993 8.757865 8.696082 5.402424 2.798265 6.813797 5.029434 7.448201 7.725318 6.204291 2.429506 2.429446 1.409370 1.409577 0.000000 9.132738 2.868419 4.837263 5.775033 4.657622 2.187049 4.583606 1.095115 3.452592 3.423228 2.167477 3.929388 5.434718 5.384063 6.790538 6.749205 7.330632 0.000000 5.573429 3.041860 5.774937 4.836499 4.657289 2.184387 2.573601 3.453636 1.093746 3.423731 3.933164 2.167669 3.047594 2.991863 3.773553 3.726738 4.043680 4.359296 0.000000 10.488065 4.957972 2.432363 3.977661 2.693136 3.450512 6.321976 2.185263 3.932098 2.171765 1.092996 3.448318 7.067371 6.989611 8.298276 8.230601 8.793689 2.519854 5.025818 0.000000 7.610394 5.056944 3.975389 2.431525 2.690933 3.445601 5.062929 3.927158 2.185921 2.169457 3.448120 1.093212 5.458172 5.375231 6.094788 6.018255 6.334161 5.022266 2.518289 4.334481 0.000000 4.966859 2.949206 8.243956 7.728402 7.342664 3.756774 2.178811 4.914623 3.901122 6.004556 5.933227 5.123442 1.094149 3.445350 2.177330 3.931895 3.424604 5.254740 3.437311 6.880733 5.623249 0.000000 4.965358 2.952753 8.083254 7.563548 7.181197 3.661851 2.179369 4.803579 3.787159 5.854044 5.795552 4.982816 3.445650 1.094240 3.932002 2.176672 3.424388 5.162837 3.352118 6.740709 5.482937 4.347497 0.000000 2.921684 5.008253 10.022619 9.020891 8.942386 5.744414 3.443708 7.076192 5.426994 7.722638 7.968516 6.544359 2.184029 3.931322 1.093578 3.453807 2.179911 7.557910 4.542340 9.001162 6.687312 2.517241 5.025535 0.000000 2.919979 5.009764 9.885496 8.873673 8.804588 5.679759 3.443517 6.996566 5.341052 7.601095 7.862534 6.429345 3.931204 2.183681 3.453628 1.093483 2.179927 7.492307 4.473312 8.890713 6.563468 5.025344 2.516306 4.352141 0.000000 C12H8ClNO2S 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 0 257.65189999999984 AuxInfo=1/0/N:15,16,11,12,13,14,8,9,17,10,7,6,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s1s15s16;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8250443 0.1454703 0.1294685 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= 8001 NPrTT= 40282 LenC2= 6698 LenP2D= 21549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1523.89843134070 -1523.85725493057 0.041176410136 -1524.25648154657 -0.399226615998 -1524.25451990123 0.001961645339 -1524.26290238772 -0.008382486490 -1524.29027942627 -0.027377038550 -1524.29352727353 -0.003247847259 -1524.29391360095 -0.000386327421 -1524.29394927153 -0.000035670588 -1524.29395105423 -0.000001782696 -1524.29394387399 0.000007180238 -1524.29394363522 0.000000238772 -1524.29394364521 -0.000000009986 -1524.29394353877 0.000000106440 -1524.29394420516 -0.000000666392 -1524.29394421170 -0.000000006538 -1524.29394421180 -0.000000000108 -1524.29394421188 -0.000000000080 -1524.29394421187 0.000000000014 -1524.29394421 19 1.518779963876e+03 -6.090323717848e+03 1.797741874400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387056. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.17D-14 1.28D-09 XBig12= 8.63D+02 2.15D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.17D-14 1.28D-09 XBig12= 4.59D+02 5.86D+00. 75 vectors produced by pass 2 Test12= 1.17D-14 1.28D-09 XBig12= 1.77D+00 2.08D-01. 75 vectors produced by pass 3 Test12= 1.17D-14 1.28D-09 XBig12= 3.94D-03 6.81D-03. 70 vectors produced by pass 4 Test12= 1.17D-14 1.28D-09 XBig12= 1.11D-06 1.33D-04. 21 vectors produced by pass 5 Test12= 1.17D-14 1.28D-09 XBig12= 1.24D-10 1.68D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.28D-09 XBig12= 4.33D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 394 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.059 6.132 164.987 1.682 -0.361 103.472 541.705 19.189 412.239 5.383 0.087 200.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1349.500S 2017-07-15T01:27:16.000+02:00 -100.72460 -88.12667 -18.79707 -18.79702 -14.20845 -9.99685 -9.97779 -9.97767 -9.97326 -9.95134 -9.95131 -9.95018 -9.95015 -9.94587 -9.94578 -9.94402 -9.94232 -9.20359 -7.72795 -7.02944 -7.01565 -7.01513 -5.75128 -5.74584 -5.73732 -1.10556 -0.95010 -0.84014 -0.82783 -0.79682 -0.76558 -0.72469 -0.72099 -0.71581 -0.67652 -0.62531 -0.59379 -0.58928 -0.56355 -0.54392 -0.50340 -0.48737 -0.46617 -0.45946 -0.45503 -0.44920 -0.43571 -0.42891 -0.42638 -0.41806 -0.41300 -0.39135 -0.38025 -0.36737 -0.35473 -0.35207 -0.34173 -0.32862 -0.30701 -0.29233 -0.28889 -0.27021 -0.26804 -0.26047 -0.25489 -0.24872 -0.23580 -0.22309 -0.13657 -0.08560 -0.08210 -0.07017 -0.05091 -0.03618 -0.01565 0.00577 0.05653 0.06337 0.07078 0.08672 0.09976 0.11211 0.12169 0.12464 0.13368 0.13439 0.14540 0.15068 0.17407 0.17998 0.18251 0.18428 0.20231 0.20780 0.23796 0.24473 0.26468 0.26532 0.27669 0.28061 0.29263 0.30147 0.30415 0.31115 0.31209 0.31444 0.32559 0.33130 0.33373 0.34561 0.34892 0.35920 0.36308 0.36822 0.37303 0.37727 0.38420 0.38494 0.39943 0.40136 0.40799 0.41292 0.42472 0.43996 0.45979 0.47716 0.48490 0.49110 0.50018 0.52590 0.53624 0.55168 0.56384 0.56439 0.57742 0.59004 0.59171 0.60681 0.62232 0.63452 0.65288 0.66822 0.67674 0.69443 0.69888 0.70191 0.72645 0.73397 0.74816 0.77117 0.77830 0.82488 0.84005 0.86693 0.88573 0.89237 0.91074 0.91423 0.92011 0.95568 0.98639 1.00282 1.01084 1.02089 1.07796 1.08108 1.13261 1.17507 1.18537 1.24235 1.28841 1.30247 1.37111 1.42419 1.44314 1.54367 1.73938 5.11625 5.12916 5.23057 5.85381 5.88486 5.88893 7.48421 8.78179 22.22994 22.26029 22.46720 22.52317 22.52916 22.53775 22.58941 22.59706 22.63507 22.67203 22.73402 22.74253 31.34445 41.45088 41.55470 191.75169 217.68121 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 Cl S O O N C C C C C C C C C C C C H H H H H H H H -0.032648 0.272639 -0.215395 -0.215148 0.022532 -0.224151 -0.248568 -0.197837 -0.101612 0.379980 -0.342449 -0.370175 -0.202607 -0.198086 -0.191422 -0.192310 -0.104807 0.252145 0.261975 0.289957 0.288728 0.268630 0.269391 0.265509 0.265731 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 Cl S O O N C C C C C C C C C C C C -0.032648 0.272639 -0.215395 -0.215148 0.022532 -0.224151 -0.248568 0.054308 0.160363 0.379980 -0.052493 -0.081447 0.066023 0.071306 0.074086 0.073421 -0.104807 0.00000 -1.86567399e+00 1.06971319e+00 5.69838903e-03 2.94058512e+02 6.13205765e+00 1.64986840e+02 1.68182494e+00 -3.60731733e-01 1.03472420e+02 -12.6223 -4.2998 -2.3121 -0.0017 -0.0012 -0.0009 6.6081 29.8199 31.5806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.4471 29.7787 31.5365 72.6875 83.0215 110.2897 167.6338 199.6826 256.4859 262.3057 280.5016 323.2023 325.3254 383.6551 407.9466 410.1115 469.2657 480.9129 504.0806 513.3771 529.3380 618.9665 621.8170 662.2284 686.6153 701.9011 717.4013 723.2326 787.4773 829.4823 830.2126 839.3943 851.2816 955.1870 969.0522 982.9792 989.8334 992.6008 997.5749 1058.8903 1068.9411 1078.3826 1095.2586 1099.7135 1110.9672 1179.4175 1180.0098 1223.4353 1283.1902 1289.6027 1352.5805 1358.5141 1378.6599 1391.7057 1415.6768 1455.2214 1459.1971 1574.1366 1577.1248 1584.8467 1591.7477 3147.9391 3156.8090 3157.6246 3159.6734 3176.4086 3179.9872 3182.9368 3185.2832 4.8656 8.3457 6.3144 6.9167 9.0310 8.8692 9.6950 11.9605 9.8831 7.2958 6.4507 5.4428 12.7714 8.2455 2.8926 2.9458 3.3640 5.1114 6.3017 8.5029 5.4641 7.1572 7.2022 5.0813 8.6327 4.1979 7.0947 4.5665 9.3223 1.3004 1.3885 1.2820 1.5013 1.3223 1.3702 1.3339 5.8070 1.3535 3.6151 3.8077 3.6149 2.6950 2.9467 1.3687 1.2916 1.2385 1.2483 4.8999 1.2363 1.2592 6.4730 4.8075 3.9837 8.5482 4.6712 2.1792 2.1891 6.3449 7.9082 8.0330 6.3331 1.0904 1.0896 1.0893 1.0888 1.0969 1.0980 1.0950 1.0961 0.0000 0.0044 0.0037 0.0215 0.0367 0.0636 0.1605 0.2810 0.3831 0.2958 0.2990 0.3350 0.7964 0.7151 0.2836 0.2919 0.4365 0.6965 0.9434 1.3204 0.9021 1.6156 1.6407 1.3129 2.3979 1.2185 2.1513 1.4073 3.4060 0.5271 0.5639 0.5322 0.6410 0.7108 0.7581 0.7594 3.3521 0.7857 2.1196 2.5154 2.4336 1.8465 2.0827 0.9752 0.9393 1.0150 1.0241 4.3212 1.1994 1.2338 6.9772 5.2275 4.4612 9.7549 5.5158 2.7189 2.7462 9.2632 11.5894 11.8878 9.4540 6.3662 6.3973 6.3991 6.4046 6.5207 6.5420 6.5363 6.5522 0.1733 0.3150 0.2487 0.1603 1.8461 0.6714 1.6220 2.1738 1.4181 1.3854 0.0638 0.1782 0.8248 9.1984 0.0026 0.0723 11.2007 29.0265 2.0153 18.2629 11.4635 0.0472 0.6494 18.1134 0.8419 0.7695 11.1391 9.7373 36.0318 20.3777 50.9652 9.9440 42.9155 0.0919 0.0217 3.8656 109.2314 1.4836 6.2894 57.2980 68.7339 6.9543 8.8175 7.8590 12.9580 86.6354 39.3243 464.9217 0.6424 0.5954 59.0632 0.4187 10.4441 55.9247 25.1909 103.0803 13.9481 17.7110 1.0558 2.5763 213.6099 3.4452 0.6920 1.3852 0.7583 2.2987 0.4530 0.0317 2.6622 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.13 0.14 -0.13 0.03 -0.14 0.13 0.05 0.15 -0.13 -0.02 -0.14 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 -0.19 -0.01 0.00 0.30 0.00 0.00 -0.25 -0.01 0.00 0.22 0.25 -0.22 0.04 -0.25 0.23 0.07 0.26 -0.23 -0.04 -0.25 0.23 -0.01 -0.20 0.16 -0.04 0.00 -0.12 0.02 0.10 0.13 -0.14 0.18 0.06 0.17 0.13 0.07 0.01 0.03 -0.07 0.01 0.00 -0.12 0.01 0.01 -0.02 -0.11 0.08 -0.08 0.12 0.09 0.02 0.01 0.04 0.03 -0.12 0.12 -0.03 0.13 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