Gaussian 09 GINC-KIMIK2022 CBGUSER 000189883 EM64L-G09RevD.01 24-Oct-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 259.04719999999986 0 1 AuxInfo=1/0/N:14,10,15,12,17,6,7,16,11,8,9,13,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:25ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s4s7;s6;s1s8;s7;s3s5s9;s4;s10;s2s11s15;s5s12;s10;s12;s14;s14;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12081.inp" -scrdir="/scratch/" chk=000189883.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189883 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 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 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 12 14 14 14 15 15 17 11 16 13 8 9 14 13 17 25 7 8 10 9 12 11 13 15 18 16 17 19 20 21 22 16 23 24 1.7088 1.7185 1.2218 1.39 1.4059 1.4652 1.4268 1.4065 1.022 1.4315 1.4477 1.4109 1.4175 1.4285 1.4193 1.4533 1.3794 1.0899 1.3811 1.3646 1.0862 1.1056 1.1142 1.1056 1.4215 1.09 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 13 13 17 7 7 8 6 6 9 4 4 6 4 4 7 6 6 15 1 1 8 7 7 17 3 3 5 4 4 4 20 20 21 10 10 16 2 2 11 5 5 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 14 14 17 25 25 8 10 10 9 12 12 6 11 11 7 13 13 15 18 18 8 16 16 17 19 19 5 9 9 20 21 22 21 22 22 16 23 23 11 15 15 12 24 24 107.8574 127.1911 124.9516 123.676 117.1861 119.1379 106.633 133.2959 120.0711 106.9729 133.1553 119.8718 108.8806 131.4149 119.7046 109.6562 127.6405 122.7033 119.4101 119.3652 121.2247 120.7165 121.1837 118.0998 118.661 119.4175 121.9215 118.1389 128.4408 113.4203 111.0156 110.4203 111.0152 107.8317 108.6076 107.8318 120.2068 121.0331 118.7601 119.4913 118.0011 122.5076 121.6676 115.7417 122.5907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 14 14 8 8 14 14 8 8 8 9 9 9 17 17 25 25 13 13 25 25 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 4 4 6 6 4 4 7 7 6 6 18 18 1 1 8 8 7 7 19 19 10 10 23 23 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 8 8 8 8 9 9 9 9 14 14 14 14 14 14 13 13 13 13 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 6 11 6 11 7 13 7 13 20 21 22 20 21 22 3 9 3 9 12 24 12 24 9 12 9 12 4 11 4 11 15 18 15 18 4 13 4 13 17 19 17 19 1 16 1 16 3 5 3 5 16 23 16 23 2 15 2 15 5 24 5 24 2 11 2 11 0.0054 -179.9967 179.9891 -0.013 -0.0111 179.9893 -179.9953 0.0051 60.4717 -179.9858 -60.4434 -119.5472 -0.0046 119.5377 179.9498 0.0439 -0.0529 -179.9587 -0.0158 179.9872 179.9869 -0.0101 -0.0087 179.9901 179.9971 -0.004 0.0021 -179.996 179.9973 -0.0009 179.9936 -0.0026 0.0 -179.9961 0.0124 -179.988 -179.9867 0.0129 -179.9801 -0.0004 0.0186 179.9984 0.0001 -179.9971 179.9978 0.0006 0.0635 179.9575 -179.9361 -0.0421 0.0011 -179.9985 179.9972 -0.0024 -0.0016 -179.9967 179.9955 0.0005 -0.0176 179.9791 -179.9968 0.0 -179.9965 -0.0014 0.0031 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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= 7084 LenP2D= 23393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.34D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01323 0.01367 0.01455 0.01486 0.01607 0.01682 0.01687 0.01705 0.01742 0.01776 0.01964 0.02009 0.02024 0.02031 0.02083 0.02115 0.02158 0.02221 0.02237 0.07455 0.07720 0.14732 0.15705 0.16000 0.16000 0.16000 0.16005 0.16006 0.16107 0.20357 0.22075 0.22502 0.23167 0.24504 0.24723 0.24975 0.25000 0.25000 0.25076 0.25845 0.28558 0.31440 0.32250 0.33073 0.33102 0.34150 0.34356 0.34785 0.34840 0.35266 0.36164 0.36749 0.37203 0.38814 0.39608 0.40493 0.41147 0.41893 0.42503 0.43265 0.43584 0.44022 0.44898 0.47391 0.50061 0.50625 0.56262 0.89354 RFO step: Lambda=-1.49607580D-06. 1 2 0.00060798 0.00000044 0.00000031 0.00000019 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 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 D66 3.43316 3.42876 2.41581 2.65426 2.65838 2.79559 2.68929 2.63178 1.93635 2.73089 2.73435 2.67399 2.68231 2.71007 2.68388 2.74900 2.64956 2.06784 2.66096 2.61258 2.06261 2.08237 2.08003 2.08237 2.68667 2.06563 2.06404 1.88156 2.23209 2.16954 2.21045 1.97928 2.09346 1.86485 2.30921 2.10913 1.86159 2.31235 2.10924 1.89631 2.30049 2.08639 1.92047 2.21921 2.14350 2.07993 2.10805 2.09521 2.12990 2.08919 2.06409 2.05180 2.13303 2.09836 2.09238 2.24163 1.94918 1.92909 1.87530 1.92909 1.91504 1.90023 1.91506 2.09266 2.11717 2.07335 2.10379 2.04521 2.13418 2.10220 2.02996 2.15103 -0.00007 3.14151 3.14153 -0.00008 0.00014 -3.14147 -3.14145 0.00012 1.05246 3.14158 -1.05246 -2.08914 -0.00001 2.08914 -3.14112 -0.00039 0.00055 3.14128 0.00015 -3.14144 -3.14152 0.00007 0.00011 -3.14150 -3.14153 0.00004 -0.00003 3.14158 -3.14158 0.00003 -3.14155 0.00003 -0.00001 3.14157 -0.00016 3.14146 3.14145 -0.00012 3.14147 0.00002 -0.00015 3.14159 -0.00001 3.14159 3.14156 -0.00002 -0.00057 -3.14120 3.14100 0.00036 0.00000 3.14158 -3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00001 0.00014 -3.14145 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 -0.00009 -0.00020 -0.00008 -0.00018 0.00003 0.00013 -0.00007 0.00008 -0.00007 -0.00005 0.00024 -0.00006 0.00018 0.00000 0.00012 0.00015 0.00006 0.00004 -0.00037 -0.00015 0.00003 -0.00001 -0.00006 -0.00001 0.00006 -0.00003 0.00000 0.00006 -0.00015 0.00009 -0.00010 0.00008 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00018 -0.00020 -0.00004 0.00021 -0.00017 0.00005 -0.00004 -0.00001 -0.00010 -0.00008 0.00019 0.00012 -0.00006 -0.00006 -0.00013 -0.00003 0.00016 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 0.00010 -0.00010 0.00007 0.00003 0.00002 0.00004 -0.00006 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 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 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 -0.00014 -0.00015 -0.00008 -0.00015 -0.00003 0.00000 0.00004 0.00007 -0.00004 0.00002 0.00004 -0.00005 0.00004 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00006 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00003 0.00002 0.00006 -0.00019 0.00013 -0.00013 0.00012 0.00001 -0.00003 0.00009 -0.00006 -0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00003 -0.00003 0.00008 -0.00005 0.00005 -0.00008 0.00003 -0.00039 0.00036 0.00003 0.00008 -0.00008 0.00000 -0.00001 -0.00011 0.00012 0.00002 0.00008 0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00006 0.00007 0.00019 -0.00014 -0.00005 0.00001 0.00005 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00004 0.00006 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 -0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00058 -0.00007 -0.00037 -0.00002 0.00036 -0.00015 0.00019 -0.00018 -0.00011 0.00075 -0.00012 0.00043 -0.00001 0.00039 0.00040 0.00013 0.00011 -0.00084 -0.00031 0.00008 -0.00003 -0.00019 -0.00004 0.00011 -0.00010 0.00000 0.00024 -0.00041 0.00017 -0.00051 0.00043 0.00007 -0.00017 0.00009 0.00008 0.00010 0.00007 -0.00017 -0.00002 0.00091 -0.00088 -0.00015 0.00073 -0.00058 0.00035 -0.00028 -0.00007 -0.00028 -0.00048 0.00076 0.00049 -0.00025 -0.00025 -0.00047 -0.00027 0.00074 0.00005 -0.00006 0.00003 0.00000 0.00000 -0.00003 -0.00037 -0.00028 0.00065 -0.00038 0.00032 0.00006 0.00003 0.00032 -0.00035 0.00021 0.00023 0.00000 0.00002 -0.00046 -0.00035 -0.00026 -0.00015 0.00018 0.00018 0.00012 -0.00006 -0.00006 -0.00012 -0.00147 0.00119 -0.00169 0.00097 -0.00047 -0.00045 -0.00023 -0.00021 -0.00037 -0.00031 -0.00020 -0.00014 0.00010 0.00009 -0.00005 -0.00006 -0.00015 -0.00012 0.00005 0.00008 0.00052 0.00041 0.00047 0.00036 0.00040 -0.00006 0.00046 0.00001 0.00000 0.00002 0.00002 0.00004 0.00171 -0.00123 0.00184 -0.00110 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00043 -0.00045 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00035 -0.00073 -0.00016 -0.00052 -0.00006 0.00037 -0.00012 0.00026 -0.00022 -0.00008 0.00079 -0.00017 0.00047 -0.00002 0.00034 0.00038 0.00014 0.00010 -0.00082 -0.00037 0.00006 -0.00001 -0.00015 -0.00001 0.00014 -0.00013 0.00002 0.00029 -0.00060 0.00030 -0.00063 0.00055 0.00008 -0.00021 0.00018 0.00003 0.00010 0.00011 -0.00021 0.00000 0.00085 -0.00085 -0.00018 0.00082 -0.00064 0.00040 -0.00035 -0.00004 -0.00067 -0.00012 0.00079 0.00057 -0.00033 -0.00024 -0.00048 -0.00038 0.00086 0.00007 0.00001 0.00004 -0.00003 -0.00004 -0.00006 -0.00037 -0.00034 0.00072 -0.00019 0.00018 0.00001 0.00004 0.00037 -0.00042 0.00021 0.00022 0.00001 0.00002 -0.00044 -0.00034 -0.00025 -0.00015 0.00016 0.00017 0.00013 -0.00007 -0.00006 -0.00010 -0.00141 0.00114 -0.00163 0.00093 -0.00045 -0.00043 -0.00022 -0.00020 -0.00036 -0.00030 -0.00019 -0.00013 0.00010 0.00008 -0.00005 -0.00006 -0.00014 -0.00011 0.00004 0.00008 0.00050 0.00040 0.00045 0.00035 0.00038 -0.00006 0.00044 0.00001 0.00000 0.00002 0.00002 0.00003 0.00165 -0.00118 0.00177 -0.00106 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00041 -0.00043 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 3.43282 3.42803 2.41565 2.65374 2.65832 2.79595 2.68917 2.63204 1.93613 2.73080 2.73514 2.67383 2.68278 2.71005 2.68423 2.74937 2.64971 2.06794 2.66014 2.61221 2.06267 2.08236 2.07988 2.08236 2.68682 2.06550 2.06406 1.88185 2.23149 2.16984 2.20982 1.97982 2.09354 1.86464 2.30939 2.10916 1.86169 2.31246 2.10904 1.89631 2.30134 2.08554 1.92029 2.22003 2.14287 2.08032 2.10770 2.09516 2.12923 2.08908 2.06488 2.05237 2.13270 2.09812 2.09189 2.24125 1.95004 1.92916 1.87532 1.92914 1.91501 1.90019 1.91500 2.09229 2.11683 2.07407 2.10360 2.04540 2.13419 2.10224 2.03033 2.15061 0.00014 -3.14145 3.14153 -0.00006 -0.00030 3.14137 3.14148 -0.00003 1.05261 -3.14144 -1.05232 -2.08921 -0.00007 2.08904 3.14066 0.00075 -0.00107 -3.14098 -0.00029 3.14131 3.14144 -0.00014 -0.00024 3.14139 3.14146 -0.00009 0.00007 -3.14153 3.14156 -0.00003 3.14149 -0.00008 0.00003 -3.14154 0.00034 -3.14133 -3.14129 0.00023 -3.14134 -0.00004 0.00029 -3.14159 -0.00001 -3.14158 3.14158 0.00001 0.00108 3.14080 -3.14042 -0.00070 -0.00001 -3.14158 3.14156 -0.00001 0.00000 -3.14156 3.14157 0.00001 -0.00027 3.14131 -3.14158 0.00000 -3.14157 -0.00001 0.00000 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000076 0.002237 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528191e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 12 14 14 14 15 15 17 11 16 13 8 9 14 13 17 25 7 8 10 9 12 11 13 15 18 16 17 19 20 21 22 16 23 24 1.8168 1.8144 1.2784 1.4046 1.4068 1.4794 1.4231 1.3927 1.0247 1.4451 1.447 1.415 1.4194 1.4341 1.4202 1.4547 1.4021 1.0943 1.4081 1.3825 1.0915 1.1019 1.1007 1.1019 1.4217 1.0931 1.0922 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-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 = 0.0 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 8 8 9 13 13 17 7 7 8 6 6 9 4 4 6 4 4 7 6 6 15 1 1 8 7 7 17 3 3 5 4 4 4 20 20 21 10 10 16 2 2 11 5 5 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 14 14 17 25 25 8 10 10 9 12 12 6 11 11 7 13 13 15 18 18 8 16 16 17 19 19 5 9 9 20 21 22 21 22 22 16 23 23 11 15 15 12 24 24 107.8052 127.8893 124.3055 126.6494 113.4041 119.9465 106.8479 132.3078 120.8443 106.6612 132.488 120.8508 108.6507 131.8081 119.5412 110.0351 127.1513 122.8137 119.171 120.7825 120.0466 122.0344 119.702 118.2636 117.5592 122.2136 120.2272 119.8844 128.4359 111.6797 110.5286 107.447 110.5289 109.7235 108.8749 109.7246 119.9005 121.3051 118.7944 120.5384 117.1822 122.2794 120.4472 116.3079 123.245 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 D65 9 9 14 14 8 8 14 14 8 8 8 9 9 9 17 17 25 25 13 13 25 25 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 4 4 6 6 4 4 7 7 6 6 18 18 1 1 8 8 7 7 19 19 10 10 23 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 8 8 8 8 9 9 9 9 14 14 14 14 14 14 13 13 13 13 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 6 11 6 11 7 13 7 13 20 21 22 20 21 22 3 9 3 9 12 24 12 24 9 12 9 12 4 11 4 11 15 18 15 18 4 13 4 13 17 19 17 19 1 16 1 16 3 5 3 5 16 23 16 23 2 15 2 15 5 24 5 24 2 11 2 -0.0038 -180.0047 179.9962 -0.0047 0.0082 180.0067 180.0082 0.0068 60.3013 -180.0008 -60.3014 -119.6987 -0.0008 119.6986 180.0272 -0.0224 0.0317 -180.0179 0.0088 180.0085 180.0041 0.0038 0.0066 180.0054 180.0036 0.0024 -0.0018 -180.001 180.0008 0.0016 180.0026 0.002 -0.0008 -180.0014 -0.0092 -180.0078 -180.0082 -0.0068 -180.0073 0.0011 -0.0086 -180.0002 -0.0006 -180.0004 179.9984 -0.0013 -0.0326 180.0223 -180.0342 0.0207 -0.0003 -180.0005 180.0003 0.0001 0.0012 -179.9994 180.0009 0.0003 0.008 180.0083 -180.0003 0.0 -180.0001 0.0005 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.04719999999986 AuxInfo=1/0/N:14,10,15,12,17,6,7,16,11,8,9,13,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:25ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s4s7;s6;s1s8;s7;s3s5s9;s4;s10;s2s11s15;s5s12;s10;s12;s14;s14;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112131 0.000000 6.048258 8.315704 0.000000 3.239831 5.240198 3.075515 0.000000 6.998871 8.542194 2.274457 3.762687 0.000000 4.060900 4.505118 4.699389 2.308706 4.194671 0.000000 5.016741 5.908573 3.673507 2.307910 2.788730 1.431525 0.000000 2.722511 3.991858 4.390754 1.389994 4.619720 1.447663 2.308979 0.000000 4.607653 6.243522 2.411013 1.405910 2.407591 2.289791 1.417461 2.259906 0.000000 4.566666 3.985096 6.097014 3.635270 5.378455 1.410873 2.609580 2.476520 3.686294 0.000000 1.708840 2.682832 5.635317 2.560543 6.036587 2.479167 3.652403 1.419262 3.659179 2.857924 0.000000 6.440733 7.102393 4.131236 3.651987 2.419845 2.624352 1.428493 3.724249 2.463081 3.376147 5.024862 0.000000 5.781082 7.668337 1.221835 2.566003 1.426846 3.685976 2.519398 3.676511 1.453324 5.044619 5.041240 2.914194 0.000000 3.091656 5.787539 3.057738 1.465195 4.533707 3.737179 3.720219 2.557546 2.546288 4.994236 3.216164 4.981887 3.133249 0.000000 4.032363 2.695876 7.002489 4.182905 6.589170 2.409282 3.802348 2.814089 4.631124 1.379395 2.457362 4.727893 6.065668 5.326268 0.000000 2.696629 1.718472 6.791121 3.747915 6.851200 2.787427 4.191264 2.401755 4.603003 2.428299 1.381148 5.393126 6.047748 4.577933 1.421545 0.000000 7.268795 8.298307 3.577409 4.178279 1.406483 3.794996 2.402649 4.640286 2.789166 4.708626 6.028703 1.364626 2.497928 5.275077 6.036392 6.579858 0.000000 5.656576 4.852117 6.591028 4.473446 5.501767 2.164856 2.928476 3.461879 4.231662 1.089914 3.947812 3.218904 5.447701 5.895634 2.156242 3.426590 4.581104 0.000000 6.976058 7.174099 5.217323 4.486085 3.414462 2.942783 2.178241 4.271795 3.442408 3.226948 5.421556 1.086224 4.000348 5.888183 4.602467 5.521174 2.147003 2.725999 0.000000 2.826591 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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 -100.72214 -100.71450 -18.73616 -14.07102 -14.05431 -10.01244 -9.97625 -9.97164 -9.96574 -9.95808 -9.95341 -9.93012 -9.92748 -9.92556 -9.92250 -9.92110 -9.91698 -9.20375 -9.19569 -7.02927 -7.02118 -7.01550 -7.01469 -7.00757 -7.00673 -0.98038 -0.92838 -0.87622 -0.86015 -0.81031 -0.78325 -0.75328 -0.70772 -0.69711 -0.67595 -0.64211 -0.60480 -0.59426 -0.56219 -0.53244 -0.51474 -0.49029 -0.47625 -0.45855 -0.44442 -0.43446 -0.43311 -0.41976 -0.41475 -0.39510 -0.38404 -0.38176 -0.37556 -0.36779 -0.35950 -0.34429 -0.34023 -0.32890 -0.31742 -0.31388 -0.29146 -0.28576 -0.26898 -0.26442 -0.22039 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4.714737 6.050185 1.382519 2.516126 5.288444 6.067544 6.613664 0.000000 5.782868 4.936999 6.670245 4.503590 5.486157 2.187358 2.950571 3.484882 4.255156 1.094255 3.967014 3.219170 5.474080 5.944053 2.167867 3.437992 4.599515 0.000000 7.143490 7.314567 5.307344 4.532957 3.398989 2.995417 2.217400 4.323683 3.480949 3.256913 5.472267 1.091485 4.034477 5.941935 4.653755 5.575592 2.149896 2.760023 0.000000 2.921682 5.799906 3.735567 2.132158 5.229969 4.193262 4.339420 2.933308 3.266785 5.356485 3.302153 5.636075 3.865686 1.101941 5.548211 4.673059 5.973634 6.312255 6.524153 0.000000 4.291187 7.034330 2.142177 2.092005 4.027059 4.374342 3.984957 3.434942 2.604638 5.740750 4.300122 5.053684 2.607961 1.100705 6.275192 5.660502 5.038188 6.546966 6.081121 1.801249 0.000000 2.921838 5.799952 3.735428 2.132163 5.229826 4.193228 4.339346 2.933313 3.266788 5.356448 3.302206 5.635950 3.865750 1.101942 5.548197 4.673084 5.973457 6.312197 6.524006 1.792818 1.801261 0.000000 4.965678 2.853547 8.144262 5.315097 7.519024 3.432344 4.772907 3.932675 5.708147 2.180217 3.450654 5.515438 7.128289 6.470862 1.093084 2.170996 6.880320 2.517981 5.243694 6.594290 7.367135 6.594270 0.000000 8.486298 9.385725 4.455090 5.283896 2.116807 4.782265 3.430556 5.722886 3.890214 5.529301 7.094596 2.181750 3.454052 6.353400 6.917105 7.577759 1.092244 5.239914 2.530969 7.034324 6.038848 7.034096 7.647158 0.000000 7.930645 9.627245 2.472800 4.580192 1.024674 5.192453 3.777238 5.555528 3.295332 6.370378 6.965720 3.333185 2.057584 5.146013 7.607730 7.846900 2.101009 6.479508 4.239118 5.852115 4.481303 5.851921 8.543047 2.390004 0.000000 0.8096818 0.2410964 0.1859994 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= 194 194 194 194 194 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 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= 7058 LenP2D= 23244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.86D-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= 192 193 193 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1565.63994505773 -1565.54458576528 0.095359292445 -1565.84284432467 -0.298258559383 -1565.84294129609 -0.000096971425 -1565.91745784153 -0.074516545443 -1565.93114025172 -0.013682410186 -1565.93303423397 -0.001893982247 -1565.93317863160 -0.000144397635 -1565.93318657882 -0.000007947214 -1565.93318820024 -0.000001621424 -1565.93323835206 -0.000050151819 -1565.93323865663 -0.000000304570 -1565.93323855196 0.000000104674 -1565.93323875692 -0.000000204968 -1565.93323876905 -0.000000012124 -1565.93323876993 -0.000000000885 -1565.93323876999 -0.000000000061 -1565.93323876999 0.000000000009 -1565.93323877001 -0.000000000028 -1565.93323877 19 1.561090203444e+03 -6.442099198005e+03 1.939459097788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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. -7.87905339e-01 1.23356901e+00 -7.84225903e-05 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.020419681 -0.049289571 0.000007393 0.047044590 -0.005619926 0.000005595 -0.023279591 -0.076031409 -0.000034762 -0.009056904 -0.002495682 -0.000023364 0.017265115 0.024174774 -0.000059510 0.005125419 -0.008118987 0.000013229 -0.006596367 -0.006258348 -0.000032750 0.003297529 0.011979635 0.000001166 0.000647355 0.006531192 -0.000044435 -0.016104426 0.006220256 0.000003249 -0.033631950 0.024765971 -0.000003888 0.014356837 0.005122165 0.000015235 0.011734498 0.053736843 0.000173278 -0.007263929 -0.016699451 -0.000004038 0.011801744 -0.000286461 -0.000002352 -0.020882148 0.021440409 -0.000001232 -0.021856610 -0.005148126 -0.000006637 0.000969670 0.003812161 -0.000001636 -0.003100657 0.005148393 -0.000001457 -0.000223234 0.001280852 -0.001831217 0.006192310 0.008386695 0.000005607 -0.000221187 0.001279194 0.001829164 0.002193985 0.001154932 -0.000000264 0.000366126 -0.000389919 -0.000003965 0.000802143 -0.004695592 -0.000002407 0.076031409 0.016381980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1565.95013099987 -1565.95015180591 -0.000020806035 -1565.95014826523 0.000003540677 -1565.95015308660 -0.000004821372 -1565.95019628723 -0.000043200629 -1565.95019589288 0.000000394357 -1565.95019640668 -0.000000513800 -1565.95019667267 -0.000000265997 -1565.95019672766 -0.000000054989 -1565.95019673010 -0.000000002435 -1565.95019673024 -0.000000000143 -1565.95019673028 -0.000000000035 -1565.95019673029 -0.000000000010 -1565.95019673 13 1.560296318664e+03 -6.401430443205e+03 1.919574262024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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 -100.719762 -100.712926 -18.739363 -14.073182 -14.063891 -10.016833 -9.988422 -9.983512 -9.974035 -9.965578 -9.960707 -9.935439 -9.934177 -9.931165 -9.929393 -9.928460 -9.925980 -9.198731 -9.191858 -7.024923 -7.017972 -7.010607 -7.010066 -7.003834 -7.003214 -0.957485 -0.924347 -0.881194 -0.834341 -0.787851 -0.778289 -0.752995 -0.710179 -0.702095 -0.679982 -0.645543 -0.608402 -0.597615 -0.563858 -0.536718 -0.516513 -0.490476 -0.477921 -0.456109 -0.444974 -0.432941 -0.429202 -0.415272 -0.412111 -0.393310 -0.383636 -0.377866 -0.375248 -0.368983 -0.362523 -0.339521 -0.339414 -0.333988 -0.313540 -0.306031 -0.289790 -0.284130 -0.267553 -0.267157 -0.224769 -0.222301 -0.216453 -0.185573 -0.085989 -0.055105 -0.052015 -0.043362 -0.017923 0.007865 0.039568 0.074260 0.076795 0.088731 0.094618 0.101177 0.107152 0.108572 0.135380 0.147317 0.153338 0.170734 0.173075 0.173806 0.183875 0.194318 0.203095 0.218139 0.218828 0.228646 0.240908 0.254941 0.256264 0.263437 0.272404 0.273490 0.288998 0.297467 0.307527 0.314292 0.321595 0.328902 0.338683 0.340499 0.341431 0.345813 0.352232 0.368013 0.368280 0.372929 0.378417 0.378479 0.397737 0.411852 0.424024 0.427328 0.441916 0.461781 0.468513 0.486520 0.488836 0.501489 0.502529 0.521476 0.529469 0.544718 0.562278 0.585436 0.597992 0.605550 0.619511 0.635221 0.645845 0.663265 0.679390 0.690622 0.701176 0.715753 0.718346 0.751504 0.785619 0.791620 0.802429 0.815337 0.841195 0.853921 0.870235 0.906635 0.915334 0.927263 0.944737 0.977083 0.982850 0.988836 1.001932 1.038094 1.057882 1.082779 1.085618 1.110248 1.123770 1.128397 1.155981 1.173236 1.200642 1.229128 1.254707 1.277674 1.313807 1.389096 1.429642 1.528513 1.715741 5.851130 5.864121 5.887329 5.889666 5.914942 5.986075 8.769779 8.921138 22.228127 22.434532 22.505985 22.530540 22.553330 22.575619 22.600616 22.656291 22.677441 22.693325 22.741266 22.788532 31.436917 31.527512 41.569382 217.668606 217.836605 137.016806 137.016865 29.117842 22.045986 22.044940 15.956812 15.955479 15.956095 15.953513 15.956617 15.952244 15.952396 15.951763 15.954539 15.954862 15.956614 15.954428 21.398242 21.398234 20.478703 20.478762 20.497815 20.497880 20.497751 20.498068 2.280747 1.897867 2.154910 2.048679 2.330357 2.322606 1.926219 1.691272 1.900143 2.049618 1.688831 1.792007 1.619516 1.578137 1.754743 1.599955 1.436280 1.457744 1.597447 1.571302 1.065282 1.640163 1.627991 1.770830 1.226290 1.865697 1.633205 1.095297 1.515745 1.624216 1.817324 1.376585 1.761033 1.393907 1.889411 2.272253 1.722954 1.687007 2.549540 1.751936 1.590989 2.391621 1.737249 1.759612 2.695372 1.598913 1.663376 1.885275 2.953966 1.215583 2.062979 1.651372 1.378635 1.594950 1.307701 1.921806 1.343044 1.463820 1.536234 1.536809 1.797917 0.981533 1.380730 1.291738 1.464351 1.399230 1.452647 1.788374 1.711924 1.642997 1.233697 1.591743 1.294633 1.815083 1.960816 1.676524 1.738922 1.392853 1.821652 2.116371 1.371295 1.897360 2.318220 1.298873 1.807451 2.580093 1.689378 1.501416 2.394367 2.138558 1.513516 2.066584 1.688576 2.047282 1.533978 2.509325 1.579621 2.274047 2.918297 1.592649 2.539372 2.483566 2.594939 1.714574 2.682213 2.706331 2.890283 2.654772 2.048165 2.903497 2.665350 2.986379 2.985276 2.613741 2.778802 2.918020 2.629471 3.093343 2.655836 2.477489 2.602891 2.873442 2.559456 2.742404 2.766110 3.017348 2.859809 2.966373 2.930517 2.836947 2.852120 2.938437 2.986255 2.797049 2.971494 3.000994 2.841857 2.577089 2.738962 3.245417 2.776604 2.990441 3.150429 2.968102 3.228759 3.194890 3.176652 3.073317 3.131774 3.241010 4.273050 5.223577 16.518798 16.525334 16.514330 16.577087 16.576501 16.507991 34.844994 34.923295 57.410098 57.404001 57.404795 57.402336 57.402000 57.401395 57.406839 57.398527 57.398996 57.402884 57.390364 57.383597 80.074225 80.069959 105.842567 561.889397 562.074847 1.560296318664D+03 PT1071.200S 2017-10-24T01:41:18.000+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 Cl O N N C C C C C C C C C C C C H H H H H H H H 0.057070 0.031010 -0.264669 -0.219417 -0.368797 0.221444 0.269466 0.361008 0.024363 -0.420657 -0.286625 -0.321838 0.117658 -0.672087 -0.252846 -0.151153 -0.220641 0.245269 0.238229 0.242575 0.298965 0.242560 0.255434 0.241174 0.332505 0.00000 -10.01683 -9.98842 -9.98351 -9.97403 -9.96558 -9.96071 -9.93544 -9.93418 -9.93117 -9.92939 -9.92846 -9.92598 -9.19873 -9.19186 -7.02492 -7.01797 -7.01061 -7.01007 -7.00383 -7.00321 -0.95748 -0.92435 -0.88119 -0.83434 -0.78785 -0.77829 -0.75300 -0.71018 -0.70209 -0.67998 -0.64554 -0.60840 -0.59762 -0.56386 -0.53672 -0.51651 -0.49048 -0.47792 -0.45611 -0.44497 -0.43294 -0.42920 -0.41527 -0.41211 -0.39331 -0.38364 -0.37787 -0.37525 -0.36898 -0.36252 -0.33952 -0.33941 -0.33399 -0.31354 -0.30603 -0.28979 -0.28413 -0.26755 -0.26716 -0.22477 -0.22230 -0.21645 -0.18557 -0.08599 -0.05511 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-2.25221 -0.79157 0.25163 -0.95289 0.36615 -0.82457 -0.60212 -0.45857 -0.30291 0.06703 0.33295 0.26808 -0.09262 0.81435 0.01101 -0.30445 -0.00159 0.36197 0.31342 -0.44065 0.33981 -0.41702 -0.06145 0.07660 -0.58120 0.36448 -0.04035 0.26880 -0.07248 -0.09552 -0.22508 0.00000 0.00048 0.00000 -0.00239 -0.01087 0.00305 -0.05222 -0.01491 -0.03083 0.03162 0.00715 -0.04827 0.03143 0.02850 0.05232 -0.03741 -0.06227 0.01657 0.01841 -0.01990 -0.00903 -0.01553 -0.01061 -0.01080 -0.00286 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 Cl 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 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 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 1.22400 0.97500 1.00937 1.09449 0.91738 1.80106 1.78361 1.80260 0.22708 0.22878 0.22771 0.90572 0.68005 0.91730 0.89186 0.59614 0.97154 0.74384 1.22401 0.97480 1.00993 1.09238 0.92160 1.78150 1.80336 1.80248 0.22899 0.22704 0.22780 0.65282 0.93387 0.91492 0.55592 0.94314 0.97366 1.13251 0.85920 0.96839 0.87497 1.26076 1.05039 1.06630 0.42403 0.25960 0.40529 1.15916 0.83104 0.82040 0.73679 0.95195 0.98041 1.14828 0.12108 0.08001 0.40640 1.15921 0.83111 0.83437 0.72552 0.99830 0.98197 1.12719 0.19083 0.04567 0.45439 1.17427 0.81379 0.74839 0.45866 0.91294 0.89835 0.82348 -0.12887 -0.13858 0.22904 1.17427 0.81384 0.74855 0.43420 0.91545 0.91022 0.80849 -0.16030 -0.13677 0.22602 1.17429 0.81387 0.75661 0.28806 0.87558 0.88450 0.83978 -0.17054 -0.02637 0.19800 1.17425 0.81385 0.75061 0.38668 0.86723 0.88722 0.85646 -0.01535 -0.01108 0.22913 1.17435 0.81403 0.75003 0.55683 0.91469 0.94234 0.76450 0.10300 0.15820 0.23652 1.17436 0.81391 0.72443 0.77084 0.90965 0.77621 0.88012 -0.00083 -0.05609 0.25888 1.17427 0.81413 0.74181 0.54307 0.89958 0.93902 0.81208 -0.01762 0.15951 0.25559 1.17446 0.81401 0.78313 0.19331 0.89176 0.83836 0.78369 0.20050 0.04355 0.17645 1.17422 0.81435 0.73309 0.73117 1.01159 0.72814 0.96110 0.22510 0.07448 0.20573 1.17436 0.81409 0.75052 0.52477 0.93312 0.89987 0.78929 0.07804 0.04726 0.24010 1.17445 0.81393 0.74121 0.68415 0.76095 0.93423 0.84706 -0.07302 -0.03078 0.24905 1.17437 0.81425 0.75986 0.46438 0.96295 0.82475 0.80398 0.12412 0.06050 0.23524 0.51421 0.24149 0.51269 0.24881 0.51008 0.24689 0.50006 0.19565 0.51008 0.24689 0.51074 0.23057 0.51384 0.23916 0.48887 0.17400 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 Cl O N N C C C C C C C C C C C C H H H H H H H H 0.002472 -0.012050 -0.301431 -0.235522 -0.348559 0.208526 0.266025 0.366224 0.060995 -0.414506 -0.251484 -0.321438 0.100779 -0.658970 -0.251407 -0.101230 -0.224402 0.244295 0.238500 0.243033 0.304289 0.243036 0.258692 0.246998 0.337134 0.00000 -9.80575339e-01 1.52102623e+00 -3.43875669e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4924 3.8661 -0.0001 4.5998 -111.1937 -103.7183 -115.0751 -9.8670 0.0008 -0.0009 -1.1980 6.2774 -5.0794 -9.8670 0.0008 -0.0009 -263.2028 75.8964 -0.0101 -32.3259 87.0648 -0.0087 -51.8744 6.9483 -0.0045 0.0049 -4922.9015 -1583.8985 -128.2851 -56.2468 0.0542 67.2442 -0.0131 0.0189 -0.0111 -1179.4577 -927.2410 -322.0624 -0.0219 0.0129 45.6941 0 -1565.9501967 6.371E-9 1.658E-4 -0.8906712,4.6671017,-3.7764305,-7.3358867,0.0005872,-0.0006609 C01 [X(C12H8Cl2N2O1)] -0.9805753 1.5210262 -0.0000344 @ -0.000038395 0.000076193 -0.000000147 -0.000200362 -0.000020799 0.000000593 -0.000012016 0.000088240 0.000042949 0.000057710 0.000394626 0.000010707 -0.000219142 -0.000276757 0.000029248 -0.000031651 0.000374984 -0.000009278 0.000137220 0.000205774 0.000019418 -0.000264801 -0.000699054 0.000000665 0.000115345 -0.000386849 0.000017019 -0.000036257 -0.000134190 -0.000001387 0.000404436 0.000458448 -0.000001880 -0.000198882 -0.000152639 -0.000007236 -0.000102158 0.000239013 -0.000110985 0.000019919 -0.000142911 0.000005137 0.000167645 0.000066944 0.000000573 -0.000025039 -0.000381534 -0.000001082 0.000165322 0.000107085 0.000007217 -0.000022579 0.000028137 0.000000246 0.000010917 0.000026069 0.000000552 -0.000003892 0.000000183 -0.000007583 0.000053933 0.000013174 -0.000002289 -0.000005260 0.000001383 0.000007319 -0.000067191 0.000019909 0.000000453 0.000033327 0.000039838 0.000000923 0.000061851 0.000054732 -0.000001152 259.04719999999986 AuxInfo=1/0/N:14,10,15,12,17,6,7,16,11,8,9,13,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:25ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s4s7;s6;s1s8;s7;s3s5s9;s4;s10;s2s11s15;s5s12;s10;s12;s14;s14;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000189883 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.04719999999986 0 1 AuxInfo=1/0/N:14,10,15,12,17,6,7,16,11,8,9,13,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:25ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s4s7;s6;s1s8;s7;s3s5s9;s4;s10;s2s11s15;s5s12;s10;s12;s14;s14;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12501.inp" -scrdir="/scratch/" chk=000189883-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 000189883 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 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| 0.000826 0.000176 0.003052 0.001224 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.936442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.6096544466 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 0 259.04719999999986 AuxInfo=1/0/N:14,10,15,12,17,6,7,16,11,8,9,13,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:25ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s4s7;s6;s1s8;s7;s3s5s9;s4;s10;s2s11s15;s5s12;s10;s12;s14;s14;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230276 0.000000 6.158208 8.482278 0.000000 3.356674 5.381106 3.101290 0.000000 7.092393 8.640632 2.339326 3.739049 0.000000 4.174645 4.613755 4.757207 2.316549 4.171701 0.000000 5.145068 6.034663 3.731874 2.315570 2.752671 1.445123 0.000000 2.838126 4.114879 4.437700 1.404574 4.602196 1.446957 2.322533 0.000000 4.726982 6.376961 2.462226 1.406752 2.381377 2.297683 1.419417 2.271598 0.000000 4.688793 4.087265 6.157539 3.654243 5.347758 1.415017 2.616011 2.489068 3.695365 0.000000 1.816752 2.805588 5.678438 2.578685 6.020551 2.477351 3.666373 1.420250 3.672503 2.872774 0.000000 6.573063 7.214517 4.217005 3.670075 2.408792 2.635276 1.434108 3.740585 2.481761 3.366255 5.038290 0.000000 5.890790 7.803214 1.278389 2.562590 1.423110 3.697555 2.523653 3.688335 1.454707 5.055394 5.054733 2.943165 0.000000 3.203624 5.954267 3.037574 1.479360 4.512315 3.761537 3.737147 2.591048 2.552115 5.034610 3.261715 5.008048 3.119684 0.000000 4.139896 2.769525 7.080524 4.222373 6.583855 2.429439 3.832720 2.840342 4.663329 1.402088 2.478387 4.743108 6.099646 5.389688 0.000000 2.796162 1.814420 6.863837 3.791046 6.850161 2.800518 4.220859 2.427739 4.637243 2.444288 1.408121 5.412639 6.083354 4.649594 1.421727 0.000000 7.403514 8.427759 3.648846 4.192170 1.392678 3.814658 2.408871 4.661856 2.801645 4.714737 6.050186 1.382518 2.516127 5.288445 6.067544 6.613664 0.000000 5.782868 4.936999 6.670245 4.503590 5.486158 2.187359 2.950572 3.484883 4.255156 1.094255 3.967015 3.219171 5.474081 5.944053 2.167866 3.437993 4.599516 0.000000 7.143490 7.314567 5.307344 4.532958 3.398989 2.995418 2.217400 4.323684 3.480949 3.256914 5.472267 1.091486 4.034478 5.941936 4.653755 5.575593 2.149895 2.760024 0.000000 2.921683 5.799907 3.735567 2.132158 5.229969 4.193262 4.339420 2.933308 3.266785 5.356486 3.302154 5.636075 3.865685 1.101942 5.548212 4.673059 5.973635 6.312256 6.524153 0.000000 4.291187 7.034330 2.142177 2.092004 4.027059 4.374342 3.984956 3.434942 2.604638 5.740750 4.300122 5.053684 2.607960 1.100705 6.275192 5.660502 5.038188 6.546967 6.081121 1.801249 0.000000 2.921838 5.799953 3.735428 2.132162 5.229825 4.193227 4.339345 2.933313 3.266788 5.356447 3.302206 5.635950 3.865750 1.101942 5.548197 4.673084 5.973457 6.312198 6.524006 1.792818 1.801261 0.000000 4.965677 2.853547 8.144261 5.315096 7.519024 3.432344 4.772906 3.932675 5.708147 2.180216 3.450654 5.515438 7.128289 6.470861 1.093083 2.170996 6.880320 2.517981 5.243694 6.594290 7.367134 6.594269 0.000000 8.486297 9.385724 4.455089 5.283896 2.116807 4.782265 3.430555 5.722886 3.890214 5.529300 7.094596 2.181749 3.454052 6.353400 6.917105 7.577759 1.092243 5.239914 2.530968 7.034324 6.038848 7.034095 7.647158 0.000000 7.930646 9.627246 2.472800 4.580193 1.024674 5.192453 3.777238 5.555528 3.295333 6.370378 6.965721 3.333184 2.057585 5.146014 7.607730 7.846901 2.101009 6.479509 4.239118 5.852116 4.481304 5.851921 8.543047 2.390003 0.000000 C12H8Cl2N2O 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 0 259.04719999999986 AuxInfo=1/0/N:14,10,15,12,17,6,7,16,11,8,9,13,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:25ClClO1NNC3C3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s4s7;s6;s1s8;s7;s3s5s9;s4;s10;s2s11s15;s5s12;s10;s12;s14;s14;s14;s15;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8096818 0.2410964 0.1859994 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= 7058 LenP2D= 23244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.86D-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= 192 193 193 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1565.67202214369 -1564.91375818998 0.758263953715 -1565.48678427702 -0.573026087044 -1565.81101802926 -0.324233752238 -1565.92299259879 -0.111974569528 -1565.92940058476 -0.006407985978 -1565.94818258355 -0.018781998783 -1565.94990447159 -0.001721888041 -1565.95010099588 -0.000196524294 -1565.95011577835 -0.000014782465 -1565.95011930856 -0.000003530215 -1565.95016854685 -0.000049238285 -1565.95016744246 0.000001104389 -1565.95016891863 -0.000001476171 -1565.95016895154 -0.000000032909 -1565.95016905013 -0.000000098597 -1565.95016905667 -0.000000006535 -1565.95016905688 -0.000000000210 -1565.95016905693 -0.000000000055 -1565.95016905692 0.000000000014 -1565.95016906 20 1.560296341581e+03 -6.401430553021e+03 1.919574387936e+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=214387042. 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= 7.05D+02 1.85D+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= 2.42D+02 2.76D+00. 75 vectors produced by pass 2 Test12= 1.17D-14 1.28D-09 XBig12= 1.46D+00 1.49D-01. 75 vectors produced by pass 3 Test12= 1.17D-14 1.28D-09 XBig12= 9.70D-04 3.20D-03. 68 vectors produced by pass 4 Test12= 1.17D-14 1.28D-09 XBig12= 3.92D-07 5.42D-05. 19 vectors produced by pass 5 Test12= 1.17D-14 1.28D-09 XBig12= 5.19D-11 7.02D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.28D-09 XBig12= 5.90D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 389 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.340 -1.751 191.161 0.001 0.001 66.014 518.587 -24.353 461.812 -0.001 0.007 100.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577S 2017-10-24T01:49:38.000+02:00 -100.71976 -100.71293 -18.73936 -14.07318 -14.06389 -10.01683 -9.98841 -9.98351 -9.97403 -9.96558 -9.96071 -9.93544 -9.93418 -9.93116 -9.92939 -9.92846 -9.92598 -9.19873 -9.19186 -7.02492 -7.01798 -7.01061 -7.01007 -7.00384 -7.00322 -0.95748 -0.92435 -0.88119 -0.83434 -0.78785 -0.77829 -0.75299 -0.71018 -0.70209 -0.67998 -0.64554 -0.60840 -0.59761 -0.56386 -0.53672 -0.51651 -0.49047 -0.47792 -0.45611 -0.44497 -0.43294 -0.42920 -0.41527 -0.41211 -0.39331 -0.38363 -0.37787 -0.37524 -0.36898 -0.36252 -0.33952 -0.33942 -0.33399 -0.31354 -0.30603 -0.28978 -0.28413 -0.26755 -0.26716 -0.22477 -0.22230 -0.21645 -0.18557 -0.08599 -0.05510 -0.05201 -0.04336 -0.01792 0.00787 0.03957 0.07426 0.07679 0.08874 0.09463 0.10118 0.10716 0.10858 0.13538 0.14733 0.15334 0.17074 0.17313 0.17382 0.18388 0.19431 0.20310 0.21817 0.21884 0.22865 0.24092 0.25497 0.25625 0.26350 0.27242 0.27350 0.28899 0.29749 0.30752 0.31430 0.32162 0.32890 0.33869 0.34050 0.34142 0.34584 0.35224 0.36802 0.36827 0.37293 0.37844 0.37846 0.39775 0.41188 0.42402 0.42732 0.44192 0.46181 0.46853 0.48652 0.48881 0.50147 0.50253 0.52145 0.52947 0.54473 0.56229 0.58544 0.59800 0.60555 0.61953 0.63522 0.64587 0.66327 0.67940 0.69062 0.70117 0.71573 0.71833 0.75149 0.78565 0.79162 0.80243 0.81535 0.84120 0.85392 0.87022 0.90663 0.91532 0.92727 0.94476 0.97709 0.98283 0.98883 1.00198 1.03809 1.05790 1.08279 1.08563 1.11025 1.12378 1.12839 1.15600 1.17324 1.20067 1.22914 1.25474 1.27768 1.31381 1.38909 1.42964 1.52852 1.71574 5.85113 5.86414 5.88733 5.88968 5.91494 5.98609 8.76978 8.92113 22.22813 22.43453 22.50598 22.53054 22.55334 22.57562 22.60062 22.65629 22.67744 22.69333 22.74127 22.78853 31.43692 31.52752 41.56939 217.66860 217.83660 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 Cl O N N C C C C C C C C C C C C H H H H H H H H 0.002481 -0.012029 -0.301445 -0.235550 -0.348568 0.208405 0.265945 0.366324 0.061067 -0.414417 -0.251459 -0.321353 0.100762 -0.658957 -0.251394 -0.101355 -0.224389 0.244286 0.238487 0.243034 0.304271 0.243037 0.258692 0.246999 0.337125 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 Cl O N N C C C C C C C C C C C C 0.002481 -0.012029 -0.301445 -0.235550 -0.011443 0.208405 0.265945 0.366324 0.061067 -0.170131 -0.251459 -0.082866 0.100762 0.131385 0.007298 -0.101355 0.022610 0.00000 -1.06944431e+00 -1.45993342e+00 3.42941937e-05 2.72339568e+02 -1.75127435e+00 1.91160562e+02 6.23462453e-04 1.46309005e-03 6.60136309e+01 -4.1879 -3.3669 -0.0023 0.0014 0.0015 4.5333 56.5167 62.1486 89.9586 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 56.4835 62.1444 89.9511 146.7202 148.4918 193.6009 197.9758 204.5454 247.8423 263.0855 284.8691 308.4214 314.7420 353.5043 401.1800 442.4432 484.4469 508.5468 533.2859 547.9680 585.0184 585.2093 621.2515 623.5805 634.4109 716.2716 724.8544 744.6494 761.6458 776.0838 791.5745 810.8793 884.6591 911.7725 943.6050 949.2188 1030.6562 1061.5624 1100.0725 1126.0973 1128.3217 1148.9187 1166.4788 1215.3658 1261.4597 1272.7190 1334.7394 1374.5735 1386.5403 1404.4304 1418.1006 1422.7875 1463.9876 1478.1337 1487.8027 1494.1733 1532.8168 1547.3090 1600.3652 1622.0858 1639.9769 3002.3791 3103.7084 3112.5862 3151.9369 3173.5080 3178.5390 3197.5393 3520.3046 7.5147 7.6801 4.6809 9.9085 4.8493 3.4948 27.2728 1.1942 5.1223 8.3701 15.4037 5.8304 3.4652 5.7647 8.6941 7.6161 8.0157 4.6682 6.5278 4.2807 5.3299 6.1374 5.5105 3.5113 6.9630 1.4893 7.1862 3.1915 3.4384 1.6738 7.6839 1.8010 5.0199 1.2882 1.3503 7.2285 6.9877 2.4014 2.1939 1.9259 1.2894 1.6581 2.0198 1.5370 4.4813 3.1028 1.8068 3.1784 3.3626 2.4041 3.3529 3.0572 3.7938 1.8333 1.2601 1.0442 6.4624 7.0022 4.6640 7.2821 7.1313 1.0330 1.1026 1.1037 1.0889 1.0879 1.0969 1.1005 1.0775 0.0141 0.0175 0.0223 0.1257 0.0630 0.0772 0.6298 0.0294 0.1854 0.3413 0.7365 0.3268 0.2022 0.4244 0.8244 0.8784 1.1084 0.7113 1.0938 0.7573 1.0747 1.2384 1.2531 0.8045 1.6511 0.4502 2.2246 1.0427 1.1752 0.5940 2.8367 0.6977 2.3147 0.6310 0.7084 3.8374 4.3733 1.5944 1.5643 1.4389 0.9671 1.2895 1.6192 1.3376 4.2015 2.9612 1.8965 3.5383 3.8088 2.7939 3.9726 3.6463 4.7907 2.3600 1.6434 1.3736 8.9459 9.8773 7.0379 11.2889 11.3005 5.4861 6.2577 6.3002 6.3740 6.4554 6.5292 6.6293 7.8671 0.0011 0.4111 8.2612 0.5239 5.2856 0.0729 0.0200 0.8248 0.5364 5.5021 0.3960 0.0096 6.5626 4.5075 8.8476 14.7417 3.3443 0.0036 9.5610 1.4984 1.4170 0.0470 2.4990 10.0912 5.2722 112.1058 12.6075 5.3218 23.4373 54.8410 5.8318 21.5662 81.2666 1.0305 0.4337 23.3306 18.2429 87.5362 7.1954 19.1291 0.1240 6.6650 33.0347 29.7759 10.5954 24.9374 18.7581 42.9654 6.2961 21.4508 32.1624 7.4851 24.2536 47.6657 44.3319 19.8580 26.5635 9.9698 86.3267 54.0296 411.2384 44.1765 17.0429 4.1119 2.9285 0.0346 3.4843 10.0649 76.4203 17 17 8 7 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 0.32 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.33 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.21 0.05 -0.17 -0.37 0.00 0.00 -0.45 -0.05 0.17 -0.37 0.00 0.00 -0.16 0.00 0.00 0.23 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.00 0.24 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 -0.28 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 -0.23 0.00 0.00 -0.08 -0.05 -0.08 -0.34 0.00 0.00 -0.24 0.05 0.08 -0.34 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.29 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.26 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.16 -0.16 -0.18 -0.43 0.00 0.00 -0.14 0.16 0.18 -0.43 0.00 0.00 0.16 0.00 0.00 -0.34 0.00 0.00 -0.12 -0.22 -0.04 0.00 0.01 0.24 0.00 0.29 0.13 0.00 0.05 -0.15 0.00 0.00 0.19 0.00 -0.01 -0.18 0.00 -0.03 -0.12 0.00 0.00 -0.18 0.00 0.05 -0.09 0.00 0.08 -0.13 0.00 -0.03 -0.11 0.00 -0.17 0.01 0.00 0.11 0.07 0.00 0.12 -0.15 0.00 0.09 -0.06 0.00 0.04 -0.03 0.00 -0.12 0.16 0.00 0.16 -0.16 0.00 -0.31 -0.02 0.00 0.13 -0.17 0.00 0.13 -0.11 0.00 0.13 -0.17 0.00 0.12 -0.03 0.00 -0.19 0.25 0.00 0.03 0.28 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.27 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.28 0.00 0.00 -0.17 0.16 0.17 0.27 0.00 0.00 0.00 -0.16 -0.17 0.27 0.00 0.00 0.44 0.00 0.00 0.17 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.39 -0.34 -0.12 -0.32 0.00 0.00 0.25 0.34 0.12 -0.32 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.29 0.58 -0.34 0.00 -0.17 0.50 0.00 -0.13 -0.03 0.00 -0.08 -0.02 0.00 -0.11 -0.04 0.00 -0.07 -0.02 0.00 -0.08 -0.01 0.00 -0.07 0.00 0.00 -0.09 -0.01 0.00 -0.06 -0.02 0.00 -0.06 -0.05 0.00 -0.09 -0.02 0.00 -0.11 -0.03 0.00 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