Gaussian 09 GINC-KIMIK2077 CBGUSER 000199390 EM64L-G09RevD.01 2-Nov-2017 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 299.1341999999998 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,19,18,9,8,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;;s3s4s6;s4s5s7;s6;s6;s7;s7;s10;s11;s12;s13;s1s14s15;s2s16s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1821.inp" -scrdir="/scratch/" chk=000199390.chk nprocshared=4 mem=3GB #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 000199390 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 8 8 9 9 8 10 11 9 12 13 14 20 15 21 16 22 17 23 18 24 18 25 19 26 19 27 1.7225 1.7253 1.712 1.7849 1.3143 1.4361 1.3298 1.4552 1.4083 1.4069 1.4715 1.4071 1.4078 1.3956 1.0938 1.3958 1.0916 1.396 1.0945 1.3958 1.0944 1.3974 1.091 1.398 1.0909 1.397 1.0901 1.397 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 8 3 8 8 10 9 9 12 3 3 4 4 4 5 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 2 2 16 3 4 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 18 18 18 19 19 19 8 9 9 10 11 11 12 13 13 4 6 6 5 7 7 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 18 25 25 19 26 26 19 27 27 14 15 15 16 17 17 91.7306 111.309 109.469 119.3982 120.5242 120.0774 120.3179 119.6546 120.0275 110.8459 121.3323 127.8103 116.6427 119.3519 124.0053 120.1462 119.687 120.1662 120.0367 120.663 119.2962 120.1151 119.9925 119.8924 120.1578 119.9509 119.8913 118.7841 120.5824 120.6332 118.9044 120.5653 120.5302 118.801 120.5549 120.6441 118.7499 120.5702 120.6799 119.0149 118.9384 122.0465 118.9236 118.9277 122.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 5 5 9 9 8 8 3 3 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 4 6 3 6 5 7 4 7 3 4 3 4 14 20 14 20 15 21 15 21 4 5 4 5 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 19 26 19 26 19 27 19 27 1 15 1 15 1 14 1 14 2 17 2 17 2 16 2 16 -0.4256 0.5173 179.3713 -0.4487 -179.2097 0.1331 -179.7722 0.2639 -179.8356 -144.7014 33.9429 35.4185 -145.9371 179.3375 -0.9175 -0.7819 178.9631 -179.4634 1.2856 0.6573 -178.5936 6.3332 -173.5647 -173.7612 6.3408 179.95 -0.0541 0.0448 -179.9593 -179.9626 -0.0378 -0.0568 179.8681 0.3528 -179.8355 -179.391 0.4207 -0.1096 -179.952 179.1517 -0.6907 -0.0028 -179.9799 -179.9987 0.0241 0.0262 180.0 -179.8987 0.0751 -179.9308 0.2035 0.2577 -179.6081 179.8085 -0.3257 -0.3491 179.5167 179.9743 -0.0284 -0.0485 179.9488 -179.9861 0.0166 0.0402 -179.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 10153 NPrTT= 50506 LenC2= 8088 LenP2D= 25507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.01141 0.01509 0.01732 0.01799 0.01820 0.01996 0.02009 0.02037 0.02060 0.02066 0.02073 0.02103 0.02108 0.02115 0.02126 0.02127 0.02130 0.02132 0.02135 0.02136 0.02137 0.02198 0.04546 0.13968 0.15995 0.16000 0.16000 0.16001 0.16002 0.16008 0.16032 0.16232 0.22005 0.22009 0.23003 0.23284 0.24029 0.24915 0.24973 0.25000 0.25000 0.25015 0.25070 0.25276 0.26539 0.27792 0.31903 0.33149 0.34269 0.34302 0.34313 0.34398 0.34636 0.34704 0.34732 0.34796 0.34850 0.35880 0.37975 0.40987 0.41435 0.41692 0.41709 0.41887 0.44861 0.44867 0.45377 0.46008 0.46092 0.46161 0.46346 0.50247 0.56475 0.62382 RFO step: Lambda=-1.39991998D-06. 1 2 3 0.00195510 0.00000425 0.00000000 0.00000226 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.43265 3.44245 3.38745 3.49461 2.51117 2.65483 2.56540 2.76697 2.69094 2.68645 2.79004 2.68274 2.68454 2.65960 2.06702 2.66147 2.07229 2.66541 2.06670 2.66157 2.06756 2.66551 2.06648 2.66437 2.06590 2.66181 2.06654 2.66539 2.06636 1.56317 1.95339 1.88348 2.07974 2.12579 2.07766 2.09325 2.10404 2.08589 1.94270 2.15057 2.18992 2.08203 2.10179 2.09935 2.10637 2.07252 2.10430 2.10815 2.10118 2.07386 2.10337 2.07755 2.10226 2.10225 2.08026 2.10067 2.07442 2.10789 2.10087 2.07307 2.10858 2.10154 2.07209 2.10823 2.10286 2.07372 2.10805 2.10142 2.07994 2.07655 2.12669 2.07804 2.07609 2.12905 0.00039 -0.00229 3.14151 0.00348 -3.14038 -0.00347 -3.14017 0.00157 3.13828 3.13293 -0.00614 -0.00912 3.13500 3.14134 -0.00050 0.00019 3.14153 -3.14158 -0.00179 -0.00043 3.13935 -0.00261 -3.13926 3.13850 0.00185 3.14128 -0.00032 0.00017 -3.14143 -3.14116 0.00079 -0.00006 -3.14129 0.00002 3.14106 -3.14132 -0.00028 0.00047 3.14127 -3.13934 0.00146 -0.00015 -3.14137 3.14144 0.00023 -0.00007 3.14140 3.14116 -0.00056 3.14127 0.00002 0.00023 -3.14102 -3.14152 -0.00027 0.00087 -3.14106 -3.14102 0.00002 0.00019 3.14124 3.14114 0.00009 -0.00033 -3.14138 0.00024 0.00020 -0.00021 0.00027 0.00018 0.00007 0.00000 -0.00001 0.00004 0.00012 -0.00013 0.00007 0.00008 0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00005 0.00002 0.00006 0.00002 0.00006 0.00002 0.00008 0.00002 0.00005 -0.00002 0.00006 -0.00001 0.00007 -0.00005 0.00000 0.00005 -0.00005 -0.00012 0.00023 -0.00011 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00007 0.00000 0.00008 0.00001 -0.00013 -0.00005 0.00013 -0.00003 -0.00007 0.00010 0.00005 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00008 -0.00008 0.00009 -0.00008 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00009 -0.00008 0.00017 0.00002 -0.00010 -0.00032 0.00008 -0.00015 0.00000 -0.00010 0.00013 0.00001 -0.00001 -0.00012 0.00005 -0.00010 0.00004 -0.00004 -0.00001 -0.00004 0.00001 -0.00003 0.00003 0.00005 0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00061 -0.00025 0.00047 -0.00012 -0.00009 0.00021 -0.00003 -0.00009 0.00011 0.00061 -0.00042 -0.00021 -0.00020 -0.00007 0.00027 -0.00006 0.00008 -0.00002 -0.00014 0.00009 0.00004 -0.00004 0.00007 -0.00004 -0.00006 0.00015 -0.00008 -0.00011 0.00000 0.00011 -0.00003 -0.00005 0.00009 -0.00010 0.00000 0.00009 -0.00007 -0.00002 0.00009 -0.00007 -0.00007 0.00014 -0.00008 -0.00007 0.00015 -0.00020 0.00132 0.00011 -0.00202 -0.00078 0.00204 -0.00093 -0.00094 0.00202 0.00437 0.00299 0.00420 0.00282 0.00031 -0.00024 0.00047 -0.00007 -0.00026 0.00002 -0.00043 -0.00016 0.00185 -0.00114 0.00196 -0.00103 -0.00021 -0.00014 -0.00031 -0.00025 0.00022 -0.00006 0.00033 0.00005 -0.00030 -0.00040 0.00025 0.00016 0.00022 0.00012 -0.00005 -0.00015 0.00016 0.00008 0.00010 0.00001 -0.00018 -0.00018 0.00010 0.00010 0.00018 0.00008 0.00027 0.00018 -0.00013 -0.00004 -0.00004 0.00006 -0.00018 -0.00002 -0.00010 0.00007 0.00019 0.00003 0.00019 0.00002 0.00039 0.00024 -0.00114 0.00059 0.00038 0.00079 -0.00018 0.00023 0.00002 0.00031 -0.00048 0.00013 0.00017 0.00014 -0.00008 0.00008 -0.00002 -0.00003 0.00003 -0.00006 0.00000 0.00017 0.00003 0.00006 0.00005 0.00015 0.00004 0.00020 0.00004 0.00083 0.00013 -0.00027 0.00019 0.00021 -0.00039 0.00010 0.00024 -0.00034 -0.00092 0.00102 -0.00010 0.00023 0.00000 -0.00021 0.00010 0.00009 -0.00018 0.00023 -0.00007 -0.00016 0.00010 -0.00015 0.00004 0.00016 -0.00032 0.00015 0.00035 -0.00013 -0.00022 0.00020 -0.00005 -0.00015 0.00035 -0.00009 -0.00026 0.00028 -0.00004 -0.00024 0.00020 0.00028 -0.00048 0.00028 0.00028 -0.00055 0.00060 0.00089 -0.00098 -0.00209 -0.00017 0.00283 -0.00055 -0.00204 0.00134 -0.00021 -0.00234 -0.00003 -0.00217 -0.00034 0.00035 -0.00051 0.00018 0.00034 0.00052 0.00051 0.00070 0.00183 -0.00159 0.00204 -0.00137 0.00006 0.00043 -0.00015 0.00022 -0.00012 -0.00008 0.00009 0.00014 0.00034 0.00067 -0.00036 -0.00003 -0.00034 0.00015 -0.00053 -0.00004 0.00011 0.00021 -0.00027 -0.00017 0.00000 0.00009 -0.00004 0.00005 -0.00022 -0.00017 -0.00056 -0.00050 0.00023 0.00017 -0.00026 -0.00032 0.00011 -0.00001 0.00001 -0.00011 -0.00017 -0.00005 -0.00025 -0.00013 0.00030 0.00017 -0.00097 0.00060 0.00028 0.00046 -0.00010 0.00008 0.00002 0.00021 -0.00036 0.00014 0.00017 0.00003 -0.00002 -0.00002 0.00002 -0.00008 0.00001 -0.00009 0.00001 0.00015 0.00006 0.00011 0.00006 0.00015 0.00008 0.00019 0.00007 0.00022 -0.00012 0.00020 0.00007 0.00012 -0.00019 0.00008 0.00016 -0.00023 -0.00031 0.00061 -0.00030 0.00002 -0.00007 0.00006 0.00004 0.00017 -0.00020 0.00009 0.00002 -0.00011 0.00006 -0.00007 0.00001 0.00010 -0.00017 0.00007 0.00023 -0.00013 -0.00011 0.00017 -0.00010 -0.00006 0.00026 -0.00009 -0.00017 0.00021 -0.00007 -0.00015 0.00013 0.00021 -0.00034 0.00020 0.00020 -0.00040 0.00040 0.00221 -0.00087 -0.00412 -0.00096 0.00487 -0.00147 -0.00298 0.00336 0.00417 0.00065 0.00417 0.00065 -0.00003 0.00012 -0.00003 0.00011 0.00008 0.00054 0.00008 0.00054 0.00368 -0.00273 0.00400 -0.00240 -0.00015 0.00029 -0.00047 -0.00003 0.00010 -0.00014 0.00042 0.00019 0.00004 0.00028 -0.00011 0.00013 -0.00013 0.00027 -0.00058 -0.00019 0.00027 0.00028 -0.00017 -0.00016 -0.00018 -0.00009 0.00006 0.00015 -0.00005 -0.00009 -0.00029 -0.00033 0.00009 0.00013 -0.00030 -0.00026 -0.00008 -0.00003 -0.00009 -0.00004 0.00003 -0.00002 -0.00006 -0.00011 3.43295 3.44262 3.38648 3.49521 2.51146 2.65530 2.56530 2.76705 2.69096 2.68666 2.78968 2.68289 2.68471 2.65963 2.06699 2.66145 2.07230 2.66533 2.06672 2.66147 2.06757 2.66566 2.06654 2.66447 2.06596 2.66195 2.06662 2.66558 2.06643 1.56339 1.95327 1.88368 2.07981 2.12590 2.07747 2.09333 2.10419 2.08566 1.94239 2.15118 2.18962 2.08206 2.10172 2.09941 2.10641 2.07268 2.10410 2.10824 2.10120 2.07374 2.10344 2.07748 2.10227 2.10235 2.08009 2.10074 2.07466 2.10777 2.10076 2.07323 2.10847 2.10148 2.07234 2.10814 2.10270 2.07393 2.10798 2.10127 2.08007 2.07676 2.12636 2.07824 2.07630 2.12865 0.00079 -0.00009 3.14063 -0.00064 -3.14133 0.00140 3.14154 -0.00141 -3.14155 3.13709 -0.00550 -0.00495 3.13564 3.14131 -0.00039 0.00015 -3.14154 -3.14150 -0.00125 -0.00036 3.13989 0.00108 3.14120 -3.14069 -0.00056 3.14113 -0.00003 -0.00030 -3.14145 -3.14106 0.00066 0.00036 -3.14110 0.00005 3.14134 -3.14143 -0.00015 0.00034 3.14154 -3.13992 0.00127 0.00012 -3.14108 3.14127 0.00007 -0.00025 3.14131 3.14121 -0.00041 3.14123 -0.00006 -0.00006 -3.14135 -3.14142 -0.00013 0.00057 -3.14133 -3.14110 0.00000 0.00010 3.14120 3.14117 0.00007 -0.00039 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000062 0.009476 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.768815e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 8 8 9 9 8 10 11 9 12 13 14 20 15 21 16 22 17 23 18 24 18 25 19 26 19 27 1.8165 1.8217 1.7926 1.8493 1.3289 1.4049 1.3576 1.4642 1.424 1.4216 1.4764 1.4196 1.4206 1.4074 1.0938 1.4084 1.0966 1.4105 1.0937 1.4084 1.0941 1.4105 1.0935 1.4099 1.0932 1.4086 1.0936 1.4105 1.0935 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 8 3 8 8 10 9 9 12 3 3 4 4 4 5 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 2 2 16 3 4 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 18 18 18 19 19 19 8 9 9 10 11 11 12 13 13 4 6 6 5 7 7 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 18 25 25 19 26 26 19 27 27 14 15 15 16 17 17 89.563 111.9211 107.9154 119.1601 121.7987 119.0412 119.9346 120.5525 119.5128 111.3084 123.2184 125.4731 119.2918 120.4235 120.2841 120.6862 118.7464 120.5674 120.7882 120.3885 118.8232 120.5143 119.0349 120.4508 120.4502 119.1903 120.3595 118.8557 120.7734 120.3708 118.7781 120.8126 120.4093 118.7219 120.7929 120.4852 118.8152 120.7823 120.4026 119.1716 118.9778 121.8506 119.0631 118.9514 121.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 5 5 9 9 8 8 3 3 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 9 4 6 3 6 5 7 4 7 3 4 3 4 14 20 14 20 15 21 15 21 4 5 4 5 16 22 16 22 17 23 17 23 18 24 18 24 18 25 18 25 19 26 19 26 19 27 19 27 1 15 1 15 1 14 1 14 2 17 2 17 2 16 2 0.0226 -0.1314 179.995 0.1995 -179.9304 -0.1989 180.0814 0.09 -180.1899 179.5034 -0.352 -0.5225 179.6221 179.9855 -0.0288 0.0106 -180.0037 -179.999 -0.1027 -0.0249 179.8714 -0.1493 180.1338 -180.1774 0.1057 179.9821 -0.0182 0.0099 -179.9904 -179.9753 0.0454 -0.0033 -179.9826 0.001 179.9696 -179.9844 -0.0159 0.027 179.9814 -179.8709 0.0835 -0.0089 -179.9871 179.9915 0.0132 -0.0041 179.9887 179.9749 -0.0323 179.9817 0.0013 0.013 -179.9674 -179.9957 -0.0152 0.0498 -179.9698 -179.9674 0.0013 0.0109 179.9796 179.9739 0.0052 -0.0189 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1341999999998 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,19,18,9,8,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;;s3s4s6;s4s5s7;s6;s6;s7;s7;s10;s11;s12;s13;s1s14s15;s2s16s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.317495 0.000000 7.051458 8.397466 0.000000 6.836091 6.796981 2.565712 0.000000 8.398478 6.801003 1.711981 2.354405 0.000000 4.498294 9.264315 2.829314 2.488014 3.930976 0.000000 9.336906 4.500269 3.930393 2.509867 2.474352 4.977150 0.000000 5.953445 8.051773 1.784905 1.314301 2.510244 1.455248 3.637116 0.000000 8.159019 5.971786 2.493320 1.436076 1.329757 3.692094 1.471536 2.271889 0.000000 3.986053 9.437488 4.041924 3.030806 4.911462 1.408315 5.463773 2.472479 4.397238 0.000000 3.986883 10.428286 3.221657 3.672313 4.653015 1.406910 6.066756 2.485338 4.701178 2.439007 0.000000 9.357742 3.988006 4.955201 2.889205 3.729652 5.305829 1.407087 4.191428 2.497150 5.497321 6.498805 0.000000 10.612083 3.987471 4.602989 3.789021 2.917125 6.173514 1.407824 4.759497 2.489454 6.755156 7.176261 2.438122 0.000000 2.693452 10.727628 5.189588 4.404846 6.233686 2.430091 6.844673 3.754543 5.779305 1.395639 2.814386 6.803217 8.147583 0.000000 2.692968 11.610257 4.577735 4.868683 6.031261 2.427662 7.335511 3.762075 6.013714 2.811436 1.395788 7.636343 8.500385 2.445446 0.000000 10.636900 2.694365 6.267249 4.284104 4.899358 6.686925 2.428924 5.586192 3.776761 6.797436 7.885158 1.395961 2.812015 8.065958 9.003015 0.000000 11.758730 2.694384 5.991946 4.937898 4.311497 7.396388 2.429943 6.025545 3.771978 7.852636 8.453933 2.813201 1.395798 9.231460 9.748832 2.445441 0.000000 1.722536 11.725678 5.383111 5.139915 6.683249 2.775766 7.647732 4.230936 6.443012 2.403849 2.406050 7.746733 8.904890 1.397353 1.398028 9.062550 10.073397 0.000000 11.747408 1.725267 6.679611 5.110405 5.106846 7.591774 2.775003 6.345203 4.246521 7.847394 8.739665 2.404051 2.403236 9.172825 9.948072 1.397022 1.396976 10.120282 0.000000 4.856100 8.680221 4.329333 2.780845 4.850356 2.169226 4.967768 2.683301 4.118117 1.093792 3.427568 4.840980 6.276872 2.162960 3.905139 6.063684 7.265064 3.400718 7.151114 0.000000 4.844807 10.517197 2.879425 3.935313 4.394987 2.176578 6.101528 2.721098 4.694419 3.432298 1.091613 6.704908 7.076106 3.905891 2.151969 8.083865 8.395308 3.394659 8.814249 4.333956 0.000000 8.489052 4.855088 4.936128 2.521990 4.040978 4.696319 2.172005 3.810064 2.716244 4.714866 5.923154 1.094520 3.429859 5.947613 6.945819 2.160930 3.907713 6.935991 3.399699 4.033567 6.264356 0.000000 10.796544 4.854867 4.286250 4.127133 2.593049 6.304464 2.172161 4.852212 2.702593 7.043541 7.178646 3.429390 1.094448 8.431205 8.544403 3.906450 2.160711 9.075671 3.398998 6.681043 6.950962 4.333019 0.000000 2.845930 11.046644 6.138536 5.103138 7.064000 3.423117 7.425993 4.635580 6.492591 2.165041 3.905314 7.228758 8.751225 1.090983 3.431253 8.402781 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0.16880 0.22644 1.17435 0.81405 0.75136 0.51860 0.94947 0.90512 0.77919 0.12060 -0.01768 0.22241 1.17439 0.81396 0.75768 0.60071 0.81605 0.91594 0.86144 -0.04312 0.06455 0.18794 1.17440 0.81395 0.75818 0.59654 0.82218 0.93905 0.83103 -0.04180 0.01176 0.24336 0.51162 0.21712 0.51485 0.23320 0.51077 0.21180 0.51101 0.21395 0.51240 0.22492 0.51255 0.22556 0.51351 0.22801 0.51349 0.22739 -2.1523 0.1624 -0.0557 2.1591 -134.7831 -125.4706 -131.2382 1.3835 -2.2321 -3.1737 -4.2858 5.0267 -0.7409 1.3835 -2.2321 -3.1737 -2.1044 17.9497 -1.5914 -0.9945 -61.2346 6.3729 -3.6676 -2.1294 -1.0741 20.8356 -13898.5489 -1560.7496 -232.5219 -126.2885 -213.8719 -24.8373 -11.0511 -90.6618 -5.2890 -2386.0493 -2294.3195 -297.8962 -46.7922 -15.9137 -15.2789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1341999999998 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,19,18,9,8,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;;s3s4s6;s4s5s7;s6;s6;s7;s7;s10;s11;s12;s13;s1s14s15;s2s16s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.443273 0.000000 7.296430 8.580321 0.000000 6.935127 6.920344 2.640386 0.000000 8.624611 6.895380 1.792564 2.383874 0.000000 4.631338 9.374354 2.920700 2.483565 4.007835 0.000000 9.413664 4.629894 3.990617 2.500841 2.458515 4.969775 0.000000 6.095283 8.192105 1.849268 1.328857 2.565640 1.464218 3.646200 0.000000 8.257007 6.106303 2.559958 1.404878 1.357554 3.679028 1.476425 2.265715 0.000000 4.098389 9.376621 4.224144 2.933666 4.997560 1.423984 5.350806 2.490688 4.322907 0.000000 4.096471 10.681721 3.244171 3.762066 4.763701 1.421607 6.167471 2.521623 4.771893 2.452364 0.000000 9.381987 4.102817 5.042094 2.896320 3.742454 5.294002 1.419646 4.216012 2.507406 5.293451 6.638682 0.000000 10.727834 4.101887 4.654483 3.794225 2.883606 6.189061 1.420597 4.780597 2.516002 6.706305 7.274397 2.453663 0.000000 2.790510 10.657168 5.381111 4.340681 6.341339 2.460499 6.748248 3.788123 5.726282 1.407402 2.832521 6.612035 8.111415 0.000000 2.787297 11.828386 4.648835 4.942491 6.158960 2.460531 7.416871 3.809929 6.075264 2.833987 1.408387 7.737477 8.590523 2.465035 0.000000 10.653433 2.792033 6.364194 4.306786 4.915089 6.688560 2.457287 5.625597 3.804556 6.597486 8.044306 1.410473 2.835711 7.866072 9.120611 0.000000 11.859502 2.792022 6.058005 4.956271 4.291867 7.418530 2.455565 6.060170 3.808001 7.780368 8.576878 2.833804 1.408441 9.166526 9.856053 2.465408 0.000000 1.816479 11.797216 5.531311 5.151111 6.811615 2.814861 7.643763 4.278828 6.452147 2.426207 2.425563 7.704897 8.936012 1.410527 1.409921 9.022101 10.096835 0.000000 11.804547 1.821665 6.768142 5.137008 5.109353 7.609003 2.808230 6.388825 4.284639 7.711366 8.891020 2.425488 2.426540 9.037385 10.068776 1.408567 1.410464 10.113030 0.000000 4.968205 8.482445 4.530537 2.587897 4.907406 2.173098 4.752262 2.682591 3.975052 1.093818 3.437823 4.461260 6.158936 2.177840 3.927683 5.690633 7.104635 3.425351 6.884703 0.000000 4.949536 10.903637 2.787190 4.092022 4.509626 2.191058 6.293246 2.764053 4.829726 3.451969 1.096608 6.977672 7.240886 3.929071 2.162242 8.385887 8.605059 3.415749 9.087133 4.350117 0.000000 8.475376 4.971122 5.019212 2.520791 4.058287 4.664468 2.172224 3.824506 2.706568 4.434307 6.066138 1.093652 3.439592 5.687178 7.041343 2.179231 3.927357 6.860458 3.423765 3.511426 6.555896 0.000000 10.940577 4.968741 4.309760 4.121496 2.535709 6.320224 2.175141 4.860477 2.723142 7.046025 7.242837 3.440936 1.094103 8.448815 8.615599 3.929747 2.176802 9.126965 3.424635 6.649081 7.044542 4.335903 0.000000 2.920392 10.861256 6.359294 5.005008 7.169073 3.455300 7.273446 4.668995 6.409875 2.179788 3.925987 6.932524 8.675540 1.093532 3.451737 8.080576 9.622929 2.178329 9.339799 2.523165 5.022489 5.922706 9.120270 0.000000 2.915830 12.822045 5.241617 5.907338 6.881965 3.454705 8.342493 4.699409 6.952717 3.927149 2.180837 8.748496 9.453294 3.451813 1.093227 10.142701 10.757373 2.177939 11.044331 5.020883 2.497153 8.091627 9.390574 4.348528 0.000000 10.838091 2.921468 7.223469 4.954471 5.884919 7.188912 3.452293 6.282000 4.688248 6.887685 8.587817 2.182793 3.929216 8.054264 9.556875 1.093565 3.452655 9.302144 2.177807 5.890076 9.039290 2.524572 5.023280 8.121922 10.612911 0.000000 12.860613 2.919141 6.744638 5.930688 4.952231 8.358741 3.450878 6.959935 4.694362 8.801248 9.454842 3.927206 2.180769 10.196493 10.769625 3.451700 1.093472 11.081797 2.178560 8.162399 9.397230 5.020795 2.521045 10.684319 11.633226 4.348874 0.000000 0.7489102 0.0909468 0.0810984 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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 10153 NPrTT= 50506 LenC2= 8060 LenP2D= 25346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.78D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 207 207 207 207 207 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1964.47965627436 -1964.41110990782 0.068546366541 -1964.66828425462 -0.257174346798 -1963.92066045736 0.747623797261 -1964.76531002871 -0.844649571353 -1964.83281442061 -0.067504391899 -1964.83624797998 -0.003433559375 -1964.83656635674 -0.000318376760 -1964.83671981794 -0.000153461196 -1964.83672555992 -0.000005741982 -1964.83677613974 -0.000050579822 -1964.83677601249 0.000000127252 -1964.83677632920 -0.000000316713 -1964.83677655501 -0.000000225808 -1964.83677659910 -0.000000044093 -1964.83677660224 -0.000000003132 -1964.83677660269 -0.000000000454 -1964.83677660265 0.000000000042 -1964.83677660271 -0.000000000057 -1964.83677660 19 1.959014966825e+03 -7.701681438388e+03 2.244663544610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206039. IVT= 180064 IEndB= 180064 NGot= 402653184 MDV= 49610226 LenX= 49610226 LenY= 49556885 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.46765999e-01 6.38969996e-02 -2.18962599e-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 26 27 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.042507627 0.015875366 -0.000326861 0.041581837 0.017957730 0.001715889 -0.026035301 -0.036467425 -0.002711956 0.020243506 0.011085530 -0.000498063 0.026935032 -0.014592429 -0.000323349 0.009173549 0.000162085 0.000245253 -0.011461411 -0.009458822 -0.000995442 -0.001937314 0.006175560 0.001565076 -0.013058953 0.030493569 0.001768354 0.006228859 0.006952968 -0.002880852 -0.001169520 -0.006474361 0.001655442 -0.009128321 0.007556400 0.001244963 0.000947152 -0.010086635 -0.001397908 0.003383375 0.006644968 -0.003872029 -0.003171974 -0.006460344 0.003884282 -0.002800227 0.006024724 0.001161096 0.001785407 -0.007756931 -0.001333534 0.019853659 -0.008183121 0.000598228 -0.019014677 -0.007318229 -0.000603323 0.000787483 -0.000859133 -0.000000956 0.001223684 -0.002194661 0.001281065 -0.000640913 -0.002124157 -0.000450406 -0.001646573 0.000393623 0.000106594 -0.001121123 0.001455719 -0.000803893 -0.001851865 -0.000382870 0.000833800 0.001013530 0.002320190 0.000422331 0.002388729 -0.000739314 -0.000283802 0.042507627 0.011442616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1964.85427142066 -1964.85432498952 -0.000053568854 -1964.85428580957 0.000039179952 -1964.85433547017 -0.000049660602 -1964.85433763865 -0.000002168480 -1964.85433768561 -0.000000046960 -1964.85433770768 -0.000000022074 -1964.85433770845 -0.000000000772 -1964.85433770866 -0.000000000209 -1964.85433770862 0.000000000040 -1964.85433770873 -0.000000000102 -1964.85433771 11 1.958020080198e+03 -7.655934706245e+03 2.222358855598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206039. IVT= 180064 IEndB= 180064 NGot= 402653184 MDV= 49610226 LenX= 49610226 LenY= 49556885 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -100.722611 -100.709118 -88.154667 -14.045311 -14.034168 -10.001306 -9.993880 -9.993169 -9.977740 -9.959555 -9.948332 -9.945664 -9.944151 -9.942630 -9.940584 -9.929694 -9.929350 -9.927540 -9.926244 -9.201616 -9.188148 -7.754758 -7.027390 -7.013860 -7.013771 -7.013145 -7.000287 -6.999775 -5.777421 -5.772207 -5.765902 -0.943240 -0.837327 -0.823915 -0.818055 -0.789191 -0.775849 -0.738823 -0.716342 -0.702189 -0.699050 -0.671652 -0.608464 -0.591774 -0.578292 -0.568860 -0.543985 -0.522473 -0.483300 -0.479904 -0.448081 -0.444301 -0.428773 -0.427726 -0.417008 -0.412318 -0.412172 -0.404213 -0.395599 -0.376844 -0.372467 -0.359360 -0.355873 -0.344254 -0.335776 -0.327878 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-0.00435 -0.01796 -0.04714 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97471 1.01020 1.09032 0.92816 1.78500 1.80023 1.80220 0.22858 0.22737 0.22782 0.69856 0.89282 0.91123 0.61545 0.90147 0.97091 0.74383 1.22402 0.97462 1.01033 1.08851 0.92853 1.78551 1.79974 1.80226 0.22860 0.22749 0.22789 0.70445 0.88561 0.91124 0.63155 0.89952 0.97682 0.74116 1.22715 0.98007 1.00533 1.11677 0.83799 1.78892 1.79668 1.80673 0.21206 0.21053 0.20946 0.58177 0.68344 0.80547 0.29748 0.48254 0.83686 1.15975 0.83024 0.88392 0.75951 0.91410 1.12488 0.88915 -0.07693 0.28266 0.28982 1.16021 0.82979 0.90881 0.94111 0.86278 1.01346 0.90054 0.23268 0.23099 0.34185 1.17432 0.81388 0.75253 0.44185 0.89420 0.92046 0.80241 -0.22424 -0.33022 0.20156 1.17433 0.81386 0.75419 0.46768 0.89418 0.92016 0.79920 -0.12734 -0.22981 0.21520 1.17454 0.81376 0.75816 0.70700 0.93078 0.82747 0.77313 -0.00400 0.17108 0.26852 1.17447 0.81385 0.78732 0.33460 0.91103 0.83755 0.79613 -0.06389 0.10560 0.21873 1.17440 0.81397 0.75646 0.56403 0.94676 0.91777 0.73935 0.13146 0.10785 0.21678 1.17438 0.81399 0.75306 0.56491 0.91342 0.94065 0.75533 0.03180 0.16400 0.23678 1.17439 0.81398 0.75492 0.56622 0.94425 0.91825 0.74431 0.11870 0.09823 0.22679 1.17439 0.81401 0.75498 0.55691 0.90752 0.95745 0.74390 0.01077 0.18168 0.22006 1.17438 0.81406 0.75274 0.53335 0.90144 0.94808 0.76876 -0.07745 0.15956 0.22745 1.17437 0.81407 0.75288 0.53071 0.94346 0.90484 0.77071 0.11479 -0.01583 0.22254 1.17437 0.81407 0.75222 0.52423 0.90001 0.94549 0.77344 -0.07275 0.16623 0.23181 1.17438 0.81407 0.75238 0.53182 0.94606 0.90165 0.77078 0.12170 -0.02541 0.22930 1.17453 0.81396 0.75426 0.63993 0.78810 0.92538 0.81226 -0.03576 -0.00351 0.24540 1.17453 0.81397 0.75423 0.63572 0.78617 0.92115 0.81789 -0.03304 -0.01459 0.24679 0.51029 0.21160 0.51336 0.24959 0.51139 0.21822 0.51026 0.21281 0.51047 0.22678 0.51055 0.22709 0.51121 0.23100 0.51119 0.22986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S N N C C C C C C C C C C C C C C H H H H H H H H -0.032851 -0.050536 0.379590 -0.057097 -0.422223 0.553239 0.318339 -0.420430 0.084608 -0.368832 -0.348324 -0.360030 -0.321662 -0.202351 -0.212537 -0.209137 -0.216732 -0.114560 -0.102824 0.278114 0.237055 0.270392 0.276931 0.262756 0.262358 0.257796 0.258946 0.00000 -9.60236721e-01 9.95451232e-03 1.22860761e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4407 0.0253 0.0031 2.4408 -139.0670 -123.5804 -135.1468 2.3235 -0.2617 -1.2075 -6.4690 9.0176 -2.5487 2.3235 -0.2617 -1.2075 -18.7722 17.2940 -7.2997 -10.3170 -85.6674 6.1404 5.1534 -3.7295 -5.2567 1.6577 -14267.6641 -1735.9469 -169.3220 -93.1842 28.8445 -30.9017 77.6365 23.5901 92.3171 -2437.1453 -2374.9160 -340.4361 5.8097 4.0846 -18.5445 0 -1964.8543377 3.661E-9 1.249E-4 -4.8095116,6.704401,-1.8948894,1.7274705,-0.1945783,-0.8977559 C01 [X(C14H8Cl2N2S1)] -0.9602367 0.0099545 0.0012286 @ -0.000223338 0.000100659 -0.000015624 0.000179400 0.000078002 -0.000015969 0.000368814 -0.000208871 -0.000085810 0.000104485 0.000121797 -0.000387266 -0.000208831 -0.000052800 -0.000118116 0.000191006 0.000081081 -0.000003829 -0.000253559 -0.000142104 -0.000049538 -0.000352412 0.000076401 0.000226058 0.000150457 0.000063917 0.000511405 0.000011217 0.000017516 -0.000009912 -0.000125057 0.000005405 -0.000035174 0.000078911 0.000084508 -0.000066999 0.000169275 0.000003367 -0.000041775 0.000066143 -0.000017652 0.000014743 0.000075898 -0.000058791 -0.000019319 -0.000113027 -0.000061968 0.000016962 -0.000134162 -0.000071881 0.000029106 0.000108139 -0.000043463 0.000016643 -0.000028916 0.000008672 -0.000003484 -0.000022314 0.000014139 -0.000008055 -0.000023291 -0.000011735 0.000038020 -0.000012021 -0.000001049 0.000005682 -0.000022343 -0.000004589 0.000009302 -0.000002040 0.000019493 -0.000018760 -0.000011062 -0.000012372 0.000013320 0.000006811 0.000022851 -0.000005220 0.000021817 -0.000010533 0.000003610 299.1341999999998 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,19,18,9,8,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;;s3s4s6;s4s5s7;s6;s6;s7;s7;s10;s11;s12;s13;s1s14s15;s2s16s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000199390 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1341999999998 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,19,18,9,8,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;;s3s4s6;s4s5s7;s6;s6;s7;s7;s10;s11;s12;s13;s1s14s15;s2s16s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26659.inp" -scrdir="/scratch/" chk=000199390-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 000199390 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 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 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| 0.000528 0.000125 0.020115 0.006243 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.074986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.7014711330 230 524 230 78 78 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1341999999998 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,19,18,9,8,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;;s3s4s6;s4s5s7;s6;s6;s7;s7;s10;s11;s12;s13;s1s14s15;s2s16s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.443273 0.000000 7.296430 8.580321 0.000000 6.935127 6.920344 2.640385 0.000000 8.624610 6.895380 1.792563 2.383873 0.000000 4.631338 9.374353 2.920700 2.483564 4.007834 0.000000 9.413664 4.629893 3.990617 2.500841 2.458516 4.969775 0.000000 6.095283 8.192105 1.849268 1.328856 2.565640 1.464218 3.646201 0.000000 8.257007 6.106303 2.559958 1.404878 1.357553 3.679028 1.476425 2.265716 0.000000 4.098389 9.376620 4.224143 2.933666 4.997559 1.423984 5.350806 2.490688 4.322907 0.000000 4.096471 10.681720 3.244171 3.762066 4.763700 1.421608 6.167471 2.521623 4.771893 2.452364 0.000000 9.381987 4.102816 5.042094 2.896320 3.742454 5.294002 1.419646 4.216012 2.507406 5.293451 6.638682 0.000000 10.727833 4.101888 4.654483 3.794225 2.883606 6.189060 1.420596 4.780597 2.516001 6.706304 7.274396 2.453663 0.000000 2.790510 10.657167 5.381111 4.340681 6.341338 2.460499 6.748248 3.788123 5.726283 1.407402 2.832522 6.612036 8.111415 0.000000 2.787296 11.828385 4.648836 4.942491 6.158960 2.460531 7.416871 3.809929 6.075265 2.833986 1.408388 7.737477 8.590523 2.465034 0.000000 10.653432 2.792032 6.364194 4.306786 4.915089 6.688559 2.457286 5.625597 3.804556 6.597486 8.044305 1.410473 2.835711 7.866071 9.120611 0.000000 11.859501 2.792023 6.058005 4.956270 4.291866 7.418529 2.455564 6.060169 3.808001 7.780367 8.576878 2.833803 1.408441 9.166526 9.856053 2.465408 0.000000 1.816478 11.797216 5.531311 5.151111 6.811615 2.814861 7.643764 4.278828 6.452148 2.426208 2.425563 7.704898 8.936012 1.410528 1.409921 9.022101 10.096835 0.000000 11.804546 1.821665 6.768142 5.137008 5.109353 7.609003 2.808229 6.388825 4.284638 7.711366 8.891020 2.425488 2.426540 9.037385 10.068776 1.408568 1.410464 10.113031 0.000000 4.968204 8.482445 4.530537 2.587897 4.907406 2.173097 4.752262 2.682592 3.975053 1.093818 3.437823 4.461261 6.158936 2.177840 3.927683 5.690633 7.104635 3.425352 6.884703 0.000000 4.949536 10.903637 2.787190 4.092023 4.509625 2.191059 6.293247 2.764053 4.829727 3.451970 1.096608 6.977672 7.240886 3.929071 2.162242 8.385887 8.605058 3.415750 9.087133 4.350117 0.000000 8.475375 4.971122 5.019212 2.520791 4.058287 4.664468 2.172224 3.824507 2.706569 4.434307 6.066139 1.093653 3.439592 5.687178 7.041343 2.179231 3.927357 6.860459 3.423766 3.511426 6.555896 0.000000 10.940577 4.968741 4.309760 4.121496 2.535710 6.320224 2.175141 4.860478 2.723142 7.046025 7.242838 3.440936 1.094103 8.448816 8.615599 3.929747 2.176801 9.126965 3.424634 6.649081 7.044543 4.335904 0.000000 2.920392 10.861256 6.359294 5.005008 7.169073 3.455299 7.273446 4.668995 6.409876 2.179788 3.925987 6.932524 8.675540 1.093532 3.451736 8.080576 9.622928 2.178329 9.339799 2.523165 5.022489 5.922706 9.120271 0.000000 2.915830 12.822045 5.241617 5.907338 6.881964 3.454705 8.342493 4.699409 6.952717 3.927149 2.180837 8.748496 9.453293 3.451813 1.093227 10.142701 10.757372 2.177939 11.044330 5.020883 2.497152 8.091627 9.390575 4.348528 0.000000 10.838091 2.921468 7.223469 4.954471 5.884919 7.188912 3.452292 6.282001 4.688249 6.887685 8.587817 2.182793 3.929216 8.054264 9.556875 1.093565 3.452655 9.302144 2.177807 5.890076 9.039291 2.524572 5.023280 8.121922 10.612911 0.000000 12.860612 2.919141 6.744638 5.930688 4.952231 8.358741 3.450877 6.959935 4.694362 8.801248 9.454841 3.927205 2.180769 10.196493 10.769625 3.451700 1.093472 11.081798 2.178559 8.162399 9.397231 5.020795 2.521045 10.684319 11.633226 4.348873 0.000000 C14H8Cl2N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1341999999998 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,19,18,9,8,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:27ClClSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;;;s3s4s6;s4s5s7;s6;s6;s7;s7;s10;s11;s12;s13;s1s14s15;s2s16s17;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7489101 0.0909468 0.0810984 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= 10153 NPrTT= 50506 LenC2= 8060 LenP2D= 25346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.78D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 207 207 207 207 207 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1964.51684978088 -1964.38559192713 0.131257853756 -1964.69295662370 -0.307364696578 -1964.68733987630 0.005616747407 -1964.84787762606 -0.160537749764 -1964.84915877683 -0.001281150769 -1964.85365413363 -0.004495356804 -1964.85408563514 -0.000431501506 -1964.85412112222 -0.000035487080 -1964.85412314646 -0.000002024242 -1964.85430744678 -0.000184300315 -1964.85430760974 -0.000000162961 -1964.85430752539 0.000000084344 -1964.85430779858 -0.000000273191 -1964.85430782576 -0.000000027172 -1964.85430783050 -0.000000004743 -1964.85430783073 -0.000000000231 -1964.85430783072 0.000000000015 -1964.85430783076 -0.000000000046 -1964.85430783 19 1.958020270152e+03 -7.655935176763e+03 2.222359127647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206411. IVT= 180436 IEndB= 180436 NGot= 939524096 MDV= 586480766 LenX= 586480766 LenY= 586427425 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= 26565 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359034385. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.41D-14 1.19D-09 XBig12= 9.66D+02 1.98D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.41D-14 1.19D-09 XBig12= 2.78D+02 2.95D+00. 81 vectors produced by pass 2 Test12= 1.41D-14 1.19D-09 XBig12= 1.63D+00 2.91D-01. 81 vectors produced by pass 3 Test12= 1.41D-14 1.19D-09 XBig12= 2.90D-03 5.75D-03. 78 vectors produced by pass 4 Test12= 1.41D-14 1.19D-09 XBig12= 1.13D-06 1.03D-04. 22 vectors produced by pass 5 Test12= 1.41D-14 1.19D-09 XBig12= 1.35D-10 9.62D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.19D-09 XBig12= 1.90D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 427 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.647 0.998 210.270 -0.090 0.051 71.770 686.410 -1.961 519.787 -0.231 -0.005 106.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730.200S Thu Nov 2 12:10:24 2017 -100.72261 -100.70911 -88.15466 -14.04531 -14.03417 -10.00130 -9.99388 -9.99317 -9.97774 -9.95955 -9.94833 -9.94566 -9.94415 -9.94263 -9.94058 -9.92969 -9.92934 -9.92753 -9.92624 -9.20162 -9.18814 -7.75475 -7.02739 -7.01386 -7.01377 -7.01315 -7.00029 -6.99977 -5.77742 -5.77220 -5.76590 -0.94324 -0.83733 -0.82391 -0.81805 -0.78919 -0.77585 -0.73882 -0.71634 -0.70219 -0.69905 -0.67165 -0.60846 -0.59177 -0.57829 -0.56886 -0.54398 -0.52247 -0.48330 -0.47990 -0.44808 -0.44430 -0.42877 -0.42772 -0.41701 -0.41232 -0.41217 -0.40421 -0.39560 -0.37684 -0.37246 -0.35935 -0.35587 -0.34425 -0.33577 -0.32788 -0.32687 -0.30267 -0.28699 -0.28592 -0.28270 -0.27450 -0.27119 -0.26375 -0.24809 -0.24694 -0.23834 -0.21832 -0.12140 -0.08456 -0.07263 -0.06306 -0.05711 -0.03036 -0.03023 -0.01872 0.00734 0.00955 0.07679 0.08315 0.09665 0.09701 0.11998 0.12447 0.12813 0.14018 0.14598 0.15119 0.15861 0.16440 0.16863 0.18401 0.19752 0.21081 0.21972 0.23039 0.23648 0.24197 0.24605 0.25401 0.27703 0.27731 0.28920 0.30005 0.30172 0.30389 0.30701 0.31748 0.31832 0.32026 0.33371 0.34042 0.34058 0.35586 0.35686 0.36081 0.36204 0.36697 0.37269 0.37283 0.38833 0.39212 0.39406 0.39565 0.40184 0.40668 0.41102 0.41201 0.42219 0.44180 0.46323 0.46416 0.47955 0.48085 0.49060 0.49632 0.50465 0.51395 0.53346 0.53415 0.55506 0.58926 0.59040 0.59619 0.60468 0.60753 0.61662 0.63058 0.63540 0.63885 0.66231 0.67208 0.67818 0.68477 0.69108 0.70669 0.72036 0.74241 0.74902 0.78236 0.79668 0.82620 0.84088 0.85675 0.87444 0.90828 0.92237 0.94701 0.95847 0.96740 0.97651 1.00873 1.01566 1.02404 1.04014 1.07800 1.09469 1.14286 1.16746 1.17145 1.19544 1.22120 1.23840 1.30917 1.33510 1.39348 1.42692 1.44550 1.48894 5.04944 5.09670 5.17964 5.85573 5.86878 5.88795 5.89027 5.90085 5.90361 7.38270 8.79139 8.80486 22.23785 22.34867 22.46544 22.47586 22.53694 22.55351 22.55823 22.57196 22.65328 22.66254 22.67409 22.68644 22.74413 22.76207 31.47328 31.54559 191.63407 217.69283 217.70712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S N N C C C C C C C C C C C C C C H H H H H H H H -0.032854 -0.050530 0.379465 -0.057147 -0.422243 0.553276 0.318381 -0.420272 0.084689 -0.368870 -0.348354 -0.360084 -0.321678 -0.202392 -0.212582 -0.209180 -0.216781 -0.114551 -0.102811 0.278132 0.237078 0.270416 0.276943 0.262776 0.262387 0.257813 0.258973 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 19 Cl Cl S N N C C C C C C C C C C C C C C -0.032854 -0.050530 0.379465 -0.057147 -0.422243 0.553276 0.318381 -0.420272 0.084689 -0.090739 -0.111276 -0.089668 -0.044735 0.060384 0.049805 0.048633 0.042192 -0.114551 -0.102811 0.00000 -9.60083048e-01 -1.91315348e-02 1.51788945e-04 4.02647160e+02 9.98452394e-01 2.10269928e+02 -8.98247475e-02 5.10410760e-02 7.17699703e+01 -10.5642 -0.0022 -0.0019 0.0009 1.3539 3.1700 27.7644 31.7558 42.4890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7533 31.7086 42.4890 58.1850 65.8189 124.2731 150.3532 188.9869 195.0834 242.0249 259.7862 290.0037 310.7788 323.0622 367.3589 404.3060 410.8086 423.0980 458.8388 473.6142 495.9856 507.8114 593.0849 610.9087 623.6895 639.0406 657.7300 689.9000 703.6860 719.8771 724.4465 736.8362 826.4136 838.8460 846.0720 849.0704 854.2744 924.4647 958.3083 976.7977 984.0537 985.8785 999.1569 1000.7642 1066.9484 1073.1404 1077.6728 1106.1447 1115.8568 1179.3094 1187.6515 1227.9997 1261.3285 1294.3893 1297.3183 1366.5384 1371.2471 1393.0895 1402.9382 1404.8841 1456.4820 1489.6010 1518.6006 1573.8250 1581.4272 1598.8774 1603.3474 3132.1197 3158.9085 3160.6735 3161.9104 3176.4965 3176.8777 3180.6694 3180.8927 3.8769 4.9978 13.1881 10.1423 9.9749 9.9060 9.8895 12.0516 9.7984 11.5623 13.5566 6.8284 8.1324 7.5494 5.7725 2.8855 2.9311 8.5651 9.8640 3.7959 3.1581 9.4108 5.4129 8.0274 7.1786 10.2241 11.0461 5.8077 7.7240 3.5770 8.5161 4.0837 1.3218 1.2477 1.4907 1.5414 8.8941 8.4130 1.3724 1.3573 1.3634 1.3600 4.2999 3.9913 6.5378 2.6701 2.4591 1.3554 1.3901 1.1171 1.1256 4.3581 5.1798 1.3426 1.2621 5.2904 5.9425 4.8916 3.9811 3.6071 2.7453 3.2563 6.6714 7.6587 8.0510 6.1399 6.2921 1.0905 1.0889 1.0886 1.0888 1.0954 1.0968 1.0978 1.0977 0.0018 0.0030 0.0140 0.0202 0.0255 0.0901 0.1317 0.2536 0.2197 0.3990 0.5391 0.3384 0.4628 0.4642 0.4590 0.2779 0.2914 0.9034 1.2236 0.5017 0.4577 1.4298 1.1218 1.7651 1.6452 2.4600 2.8155 1.6287 2.2535 1.0922 2.6333 1.3063 0.5319 0.5173 0.6287 0.6547 3.8242 4.2363 0.7426 0.7630 0.7779 0.7788 2.5292 2.3552 4.3850 1.8117 1.6827 0.9771 1.0198 0.9154 0.9354 3.8721 4.8553 1.3254 1.2515 5.8208 6.5834 5.5932 4.6166 4.1946 3.4312 4.2571 9.0647 11.1768 11.8631 9.2478 9.5302 6.3030 6.4022 6.4075 6.4133 6.5123 6.5221 6.5436 6.5440 0.0002 0.0032 0.0759 0.0914 0.2969 0.8155 1.8983 0.3869 0.9383 2.4143 1.9927 0.6914 0.2065 3.7538 3.4874 0.0081 0.0006 19.2827 19.7855 4.3690 34.5617 22.5961 0.7624 7.3246 1.1962 13.9710 0.3141 11.3540 1.3330 1.3288 11.9523 19.2329 14.6436 0.0922 1.4803 116.2567 20.7829 51.1925 0.1382 1.2112 1.3520 0.0003 99.3922 4.4641 22.7186 136.5947 4.8019 5.6285 13.0244 27.4230 5.2960 30.0598 24.8084 4.8346 4.7471 5.8088 74.8490 140.2956 13.4375 40.5581 223.2182 8.4753 49.6599 5.4473 4.9540 117.7374 19.4081 6.2993 0.6561 0.9740 0.1724 1.7757 3.5165 2.9267 1.6815 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.02 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