Gaussian 09 GINC-KIMIK2109 CBGUSER 000004690 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.01389999999986 0 1 AuxInfo=1/0/N:13,12,15,11,8,16,14,9,10,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:22ClClOO1O1NNC3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;;s6;s4s6s7;s3s5s7;s8;s8;s7;s1s11;s12;s2s14s15;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-935.inp" -scrdir="/scratch/" chk=000004690.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 15 15 14 16 6 10 9 10 8 9 9 10 13 11 12 14 17 15 18 19 20 21 16 16 22 1.7289 1.7288 1.413 1.3726 1.2247 1.2229 1.3952 1.3839 1.3838 1.3645 1.4491 1.395 1.3948 1.395 1.0878 1.3947 1.0788 1.0924 1.0938 1.0938 1.3949 1.3949 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 8 9 9 10 6 6 11 4 4 6 3 3 5 8 8 14 8 8 15 7 7 7 19 19 20 1 1 11 12 12 16 2 2 14 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 8 9 9 10 13 13 11 12 12 6 7 7 5 7 7 14 17 17 15 18 18 19 20 21 20 21 21 11 16 16 16 22 22 14 15 15 106.4717 125.4932 109.0204 125.4864 110.1398 124.1977 125.6616 120.0213 119.9751 120.0036 127.0563 127.1155 105.828 123.2976 108.5397 128.1626 119.9872 120.2775 119.7353 120.0066 125.7692 114.2241 110.8951 108.6759 108.5562 110.242 110.1434 108.261 117.8286 122.1713 120.0 119.998 119.1352 120.8668 122.1867 117.8087 120.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 3 3 9 9 3 3 8 8 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 12 12 6 6 11 11 8 8 17 17 8 8 18 18 1 1 11 11 12 12 22 22 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 5 7 11 12 11 12 4 7 4 7 4 6 4 6 3 5 3 5 19 20 21 19 20 21 14 17 14 17 15 18 15 18 1 16 1 16 16 22 16 22 2 15 2 15 2 14 2 14 179.9867 -0.0094 -179.7917 0.1324 -0.0153 -179.9963 179.9802 -0.0008 179.6988 -0.1137 -0.2973 179.8902 -179.6133 0.199 0.0523 179.8646 -0.2104 179.7089 -179.87 0.0493 178.557 57.227 -60.313 -1.8294 -123.1595 119.3006 -179.9858 -0.0136 -0.0047 179.9675 179.9905 -0.06 0.0095 179.959 179.8984 0.0 -0.074 -179.9724 -0.0095 179.9979 -179.9645 0.0429 0.073 -179.8939 179.9668 0.0 -179.9635 0.0047 0.0289 179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34282 LenC2= 5823 LenP2D= 19181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.23D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01040 0.01584 0.01617 0.01756 0.01761 0.01927 0.02035 0.02108 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02158 0.03828 0.07498 0.07812 0.11699 0.14881 0.16002 0.16005 0.16023 0.16133 0.16537 0.21710 0.22811 0.24284 0.24628 0.25000 0.25000 0.25000 0.25020 0.25067 0.27102 0.29006 0.30125 0.32672 0.34348 0.34379 0.34517 0.34625 0.35128 0.35159 0.36796 0.38541 0.41234 0.42396 0.43119 0.46027 0.46415 0.46468 0.46663 0.47833 0.48781 0.50719 0.55040 0.92828 0.96107 RFO step: Lambda=-4.04766895D-06. 1 2 3 0.00224870 0.00000483 0.00000000 0.00000305 0.00000178 0.00000178 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.41841 3.41708 2.77382 2.74496 2.36921 2.33324 2.67302 2.64436 2.68736 2.63095 2.77385 2.67483 2.68645 2.65898 2.06233 2.65807 2.06306 2.08024 2.08237 2.08276 2.66504 2.66616 2.06657 1.84174 2.03608 1.92914 2.31797 1.97506 2.14437 2.16376 2.08409 2.08916 2.10994 2.23947 2.21703 1.82667 2.13488 1.85216 2.29614 2.07661 2.10855 2.09802 2.07484 2.10037 2.10798 1.88400 1.92120 1.92424 1.91657 1.91524 1.90259 2.05825 2.11518 2.10976 2.10921 2.09189 2.08209 2.12101 2.07616 2.08601 3.14114 -0.00054 -3.13879 -0.00178 -0.00033 3.14140 3.14137 -0.00009 3.13939 0.00257 -0.00230 -3.13912 -3.14079 -0.00388 -0.00045 3.13646 0.00359 3.14001 -3.13673 -0.00032 3.11054 1.01883 -1.08077 -0.03244 -2.12415 2.05944 -3.14145 0.00015 0.00001 -3.14158 3.14141 -0.00024 -0.00004 3.14149 3.14155 0.00004 -0.00005 -3.14155 0.00002 -3.14159 -3.14151 0.00007 -0.00001 -3.14156 3.14149 -0.00006 -3.14152 0.00003 0.00008 -3.14155 -0.00029 -0.00022 -0.00034 0.00056 0.00028 0.00028 0.00003 0.00015 0.00041 -0.00008 0.00001 0.00014 -0.00012 0.00015 0.00007 0.00014 0.00008 0.00000 0.00007 0.00007 0.00024 0.00018 0.00004 0.00003 -0.00002 0.00018 -0.00016 0.00008 -0.00021 0.00013 -0.00009 0.00014 -0.00005 0.00018 -0.00003 -0.00016 -0.00012 -0.00013 0.00025 0.00018 -0.00006 -0.00012 -0.00004 0.00013 -0.00009 -0.00006 0.00009 -0.00002 0.00001 0.00003 -0.00005 0.00010 0.00004 -0.00013 0.00017 -0.00010 -0.00007 0.00005 0.00008 -0.00013 0.00002 -0.00001 -0.00016 0.00011 -0.00001 -0.00001 0.00002 0.00002 0.00014 -0.00010 0.00012 -0.00012 -0.00006 0.00017 -0.00008 0.00016 -0.00018 0.00012 -0.00017 0.00013 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00027 0.00054 0.00037 -0.00016 -0.00037 -0.00008 -0.00065 -0.00049 -0.00042 -0.00017 -0.00032 0.00017 -0.00023 -0.00016 -0.00027 -0.00022 -0.00016 -0.00013 -0.00014 -0.00052 -0.00025 -0.00013 -0.00038 -0.00010 -0.00004 0.00014 0.00009 0.00011 -0.00020 0.00001 -0.00022 0.00021 -0.00009 -0.00019 0.00028 -0.00005 0.00005 0.00000 -0.00053 0.00013 0.00041 0.00018 -0.00051 0.00033 -0.00021 -0.00008 -0.00028 0.00005 0.00008 0.00043 -0.00023 -0.00011 0.00034 -0.00053 0.00036 0.00016 -0.00013 -0.00020 0.00033 0.00037 0.00012 -0.00144 0.00087 -0.00017 -0.00011 0.00016 0.00021 0.00148 -0.00102 0.00117 -0.00133 -0.00081 0.00165 -0.00091 0.00155 -0.00160 0.00100 -0.00150 0.00110 0.00012 0.00023 -0.00008 0.00000 0.00011 -0.00019 0.00008 0.00006 0.00002 0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00130 -0.00119 -0.00079 0.00261 0.00047 0.00021 0.00006 -0.00025 0.00105 -0.00083 0.00046 0.00033 -0.00036 0.00063 0.00027 0.00031 0.00036 0.00015 0.00018 0.00019 0.00043 0.00076 0.00014 -0.00010 0.00054 0.00041 -0.00095 0.00033 -0.00112 0.00079 -0.00016 0.00058 -0.00043 0.00077 -0.00068 -0.00008 -0.00107 -0.00055 0.00164 0.00101 -0.00026 -0.00074 -0.00025 0.00119 -0.00094 0.00050 0.00012 0.00004 0.00015 0.00009 -0.00088 0.00020 0.00044 -0.00063 0.00085 -0.00058 -0.00027 0.00050 0.00005 -0.00055 -0.00002 -0.00019 -0.00179 0.00135 -0.00007 -0.00003 0.00014 0.00018 0.00154 -0.00102 0.00134 -0.00122 -0.00054 0.00198 -0.00069 0.00183 -0.00212 0.00142 -0.00196 0.00157 -0.00046 -0.00102 -0.00003 -0.00064 -0.00119 -0.00020 0.00005 0.00003 0.00001 -0.00001 -0.00006 0.00002 -0.00002 0.00007 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00083 -0.00092 -0.00026 0.00298 0.00031 -0.00016 -0.00003 -0.00091 0.00057 -0.00124 0.00029 0.00001 -0.00019 0.00040 0.00011 0.00004 0.00014 -0.00001 0.00005 0.00004 -0.00009 0.00051 0.00001 -0.00047 0.00044 0.00037 -0.00081 0.00042 -0.00100 0.00058 -0.00015 0.00036 -0.00021 0.00068 -0.00087 0.00020 -0.00112 -0.00051 0.00164 0.00048 -0.00014 -0.00034 -0.00007 0.00067 -0.00061 0.00029 0.00004 -0.00024 0.00020 0.00017 -0.00045 -0.00003 0.00033 -0.00030 0.00032 -0.00021 -0.00011 0.00038 -0.00016 -0.00022 0.00035 -0.00007 -0.00322 0.00221 -0.00024 -0.00014 0.00029 0.00039 0.00302 -0.00205 0.00251 -0.00255 -0.00134 0.00364 -0.00160 0.00338 -0.00372 0.00242 -0.00346 0.00268 -0.00035 -0.00079 -0.00010 -0.00063 -0.00108 -0.00039 0.00013 0.00009 0.00003 -0.00001 -0.00012 -0.00004 -0.00002 0.00007 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00003 -0.00008 -0.00005 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 3.41757 3.41616 2.77357 2.74794 2.36952 2.33307 2.67299 2.64345 2.68793 2.62970 2.77414 2.67484 2.68626 2.65938 2.06244 2.65811 2.06320 2.08023 2.08241 2.08280 2.66495 2.66668 2.06658 1.84127 2.03652 1.92951 2.31716 1.97548 2.14336 2.16434 2.08394 2.08952 2.10972 2.24015 2.21617 1.82687 2.13375 1.85165 2.29778 2.07709 2.10841 2.09769 2.07477 2.10104 2.10738 1.88430 1.92124 1.92400 1.91677 1.91541 1.90214 2.05822 2.11550 2.10946 2.10954 2.09167 2.08198 2.12139 2.07600 2.08579 3.14149 -0.00061 3.14117 0.00043 -0.00057 3.14126 -3.14152 0.00031 -3.14077 0.00052 0.00021 3.14151 3.14105 -0.00025 -0.00205 3.13984 -0.00013 -3.14076 -3.14019 0.00236 3.11019 1.01803 -1.08087 -0.03307 -2.12523 2.05905 -3.14132 0.00025 0.00004 -3.14159 3.14130 -0.00027 -0.00005 3.14156 3.14153 0.00001 -0.00003 -3.14155 0.00002 -3.14156 -3.14159 0.00001 0.00000 -3.14156 3.14152 -0.00004 -3.14154 0.00002 0.00004 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000561 0.000130 0.007425 0.002250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.788389e-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 1 2 3 3 4 5 6 6 7 7 7 8 8 11 11 12 12 13 13 13 14 15 15 14 16 6 10 9 10 8 9 9 10 13 11 12 14 17 15 18 19 20 21 16 16 22 1.8089 1.8082 1.4678 1.4526 1.2537 1.2347 1.4145 1.3993 1.4221 1.3922 1.4679 1.4155 1.4216 1.4071 1.0913 1.4066 1.0917 1.1008 1.1019 1.1021 1.4103 1.4109 1.0936 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 6 3 3 8 9 9 10 6 6 11 4 4 6 3 3 5 8 8 14 8 8 15 7 7 7 19 19 20 1 1 11 12 12 16 2 2 14 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 8 9 9 10 13 13 11 12 12 6 7 7 5 7 7 14 17 17 15 18 18 19 20 21 20 21 21 11 16 16 16 22 22 14 15 15 105.5242 116.6589 110.5315 132.8097 113.1624 122.8632 123.9744 119.4094 119.7 120.8905 128.3123 127.0266 104.6605 122.3195 106.121 131.5589 118.9812 120.811 120.2079 118.8793 120.3421 120.7785 107.9455 110.0764 110.2507 109.8115 109.7354 109.0102 117.9291 121.1907 120.8801 120.849 119.8562 119.2948 121.5251 118.9551 119.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 6 6 3 3 9 9 3 3 8 8 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 12 12 6 6 11 11 8 8 17 17 8 8 18 18 1 1 11 11 12 12 22 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 5 7 11 12 11 12 4 7 4 7 4 6 4 6 3 5 3 5 19 20 21 19 20 21 14 17 14 17 15 18 15 18 1 16 1 16 16 22 16 22 2 15 2 15 2 14 2 179.9739 -0.0308 180.1605 -0.1022 -0.0189 179.9891 -180.0129 -0.005 -180.1261 0.1471 -0.1318 180.1414 180.046 -0.2225 -0.0257 179.7058 0.2059 -180.0908 -179.7216 -0.0183 178.2208 58.3745 -61.9236 -1.8586 -121.7049 117.997 -179.9916 0.0087 0.0004 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97461 1.00957 1.09264 0.91860 1.79731 1.78884 1.80236 0.22714 0.22794 0.22746 0.86126 0.75259 0.91732 0.80154 0.64008 0.95437 0.74382 1.22403 0.97452 1.00971 1.09092 0.91904 1.78314 1.80317 1.80233 0.22834 0.22680 0.22753 0.68049 0.93466 0.91637 0.52427 0.91996 0.95687 1.13250 0.85901 0.96913 0.91577 1.01727 1.04185 1.33315 0.15928 0.25214 0.44955 1.13245 0.85922 0.97134 0.84511 1.29679 1.04285 1.06969 0.41949 0.20777 0.38506 1.13251 0.85916 0.97903 0.83397 1.14454 1.17724 1.06867 0.32302 0.31329 0.37385 1.15915 0.83095 0.83295 0.70909 0.99249 0.83172 1.24954 0.13209 0.05424 0.41764 1.15905 0.83110 0.82636 0.66188 0.99408 0.98382 1.17008 0.10620 0.05697 0.42702 1.17427 0.81408 0.76890 0.22910 0.80324 0.97392 0.85088 -0.08764 -0.25103 0.19936 1.17427 0.81434 0.79095 0.05670 0.85639 0.88928 0.83267 0.07046 0.06048 0.14900 1.17430 0.81430 0.79823 0.08857 0.82703 0.89066 0.83332 0.08818 0.11909 0.14624 1.17425 0.81404 0.74477 0.54149 0.90432 0.94941 0.80787 0.07220 0.19835 0.22536 1.17427 0.81408 0.75155 0.54133 0.93895 0.94199 0.78020 0.02846 0.13750 0.23254 1.17419 0.81441 0.73794 0.69546 0.80134 0.93403 0.98248 0.10512 0.15616 0.20684 1.17432 0.81393 0.74399 0.63099 0.90960 0.84764 0.85144 -0.01129 -0.12660 0.24332 1.17436 0.81401 0.75361 0.52489 0.92404 0.93828 0.76728 -0.01012 0.08992 0.22371 1.17432 0.81392 0.74466 0.63900 0.80620 0.94589 0.86061 -0.03455 -0.04904 0.24447 0.50959 0.19454 0.50828 0.17195 0.50670 0.22335 0.51105 0.22798 0.51133 0.22806 0.51350 0.22185 2.0099 -2.3931 -0.0140 3.1252 -106.5763 -112.0439 -104.5121 -7.6352 -0.0442 0.0168 1.1345 -4.3332 3.1987 -7.6352 -0.0442 0.0168 244.1837 -31.5995 0.0244 17.8212 -72.9933 -0.2107 65.3763 -7.3206 -0.1763 -0.0254 -5999.5240 -1248.2921 -109.8912 -106.9971 -1.0507 106.4775 0.2719 0.5410 -0.1812 -1281.6888 -1024.8370 -225.5540 -0.2741 -0.4374 33.0850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.01389999999986 AuxInfo=1/0/N:13,12,15,11,8,16,14,9,10,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:22ClClOO1O1NNC3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;;s6;s4s6s7;s3s5s7;s8;s8;s7;s1s11;s12;s2s14s15;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292593 0.000000 5.253830 6.830357 0.000000 7.221728 7.155757 3.578452 0.000000 7.362394 9.182714 2.356303 4.723681 0.000000 5.202728 6.039321 1.467845 2.388564 3.509716 0.000000 7.304373 8.250633 2.274061 2.396140 2.396565 2.233333 0.000000 4.085350 4.624838 2.453270 3.138293 4.755671 1.414502 3.636764 0.000000 6.567123 7.061295 2.356581 1.253731 3.557477 1.399334 1.422092 2.578597 0.000000 6.701189 8.191733 1.452570 3.553397 1.234696 2.325047 1.392239 3.647161 2.349087 0.000000 2.763416 4.126799 2.769267 4.523061 5.090169 2.443492 4.597606 1.415458 3.804280 4.198225 0.000000 4.635759 4.102237 3.768239 3.055307 5.960055 2.452425 4.412158 1.421607 3.076847 4.774704 2.467922 0.000000 8.770232 9.584629 3.697151 2.982621 3.045758 3.648319 1.467858 5.018049 2.538184 2.525265 6.052424 5.610149 0.000000 1.808944 2.815206 4.176133 5.516547 6.488017 3.723035 5.935095 2.431741 5.001729 5.603669 1.407071 2.827088 7.370032 0.000000 4.117898 2.780375 4.887550 4.409722 7.182176 3.728703 5.794156 2.435357 4.480187 6.042072 2.827690 1.406591 7.015637 2.437255 0.000000 2.811324 1.808240 5.061069 5.481821 7.417360 4.231343 6.446363 2.816844 5.284302 6.397714 2.450642 2.450367 7.794446 1.410277 1.410873 0.000000 2.878963 4.986859 2.389526 5.016820 4.507622 2.685280 4.545514 2.185636 4.077564 3.827854 1.091340 3.459340 6.009267 2.171659 3.919022 3.438004 0.000000 5.727393 4.957777 4.144965 2.332670 6.098228 2.689238 4.196179 2.186518 2.775926 4.867677 3.455571 1.091725 5.183526 3.918800 2.177607 3.442142 4.360992 0.000000 9.216552 10.336197 3.982186 4.037322 2.623533 4.304533 2.088569 5.716152 3.416735 2.587518 6.587169 6.477285 1.100815 7.959581 7.869702 8.530347 6.369893 6.155859 0.000000 9.185179 9.787739 4.290893 2.983836 3.809691 4.051493 2.116451 5.337388 2.838026 3.247509 6.455054 5.766280 1.101941 7.716290 7.157078 8.029528 6.505463 5.226565 1.802311 0.000000 9.184102 9.805795 4.281148 3.030322 3.774984 4.061773 2.118790 5.351116 2.864117 3.228943 6.458709 5.792969 1.102148 7.723458 7.182780 8.046364 6.499548 5.263235 1.801640 1.794498 0.000000 4.978261 2.890529 5.874129 4.841941 8.117710 4.617136 6.540507 3.430344 5.159153 6.941656 3.921225 2.169321 7.649822 3.424984 1.093583 2.167114 5.012540 2.509684 8.575727 7.704648 7.736555 0.000000 0.9800458 0.1979065 0.1648308 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 6786 NPrTT= 34282 LenC2= 5779 LenP2D= 18953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.07D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1600.38862972971 -1599.46443419151 0.924195538202 -1600.29020544864 -0.825771257131 -1600.77960644185 -0.489400993205 -1600.78536052053 -0.005754078683 -1600.80104070929 -0.015680188759 -1600.80178153928 -0.000740829993 -1600.80215516282 -0.000373623541 -1600.80218611459 -0.000030951763 -1600.80218752243 -0.000001407847 -1600.80243290616 -0.000245383726 -1600.80243306751 -0.000000161349 -1600.80243289862 0.000000168890 -1600.80243321661 -0.000000317994 -1600.80243324058 -0.000000023964 -1600.80243324287 -0.000000002296 -1600.80243324304 -0.000000000166 -1600.80243324304 0.000000000000 -1600.80243324305 -0.000000000011 -1600.80243324 19 1.596559060163e+03 -6.320058651220e+03 1.851123913287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327059. IVT= 127258 IEndB= 127258 NGot= 2818572288 MDV= 2660620770 LenX= 2660620770 LenY= 2660584985 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90770102e-01 -9.41521312e-01 -5.50161083e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.022945086 0.029395545 -0.000001068 -0.039846952 -0.003535168 0.000013264 -0.040974957 0.036659706 -0.000058513 -0.000540286 -0.047203249 -0.000054948 0.017976118 0.025148303 -0.000033168 -0.000792059 -0.029120063 -0.000076749 0.006500634 -0.001621425 -0.000535847 0.002230518 0.015775687 0.000021302 0.000392901 0.003166189 0.000181718 0.036777758 0.006898600 0.000049994 0.003559665 0.012499054 -0.000001175 -0.011656529 -0.026384617 -0.000095995 -0.001144386 -0.007571762 0.000531900 0.017017778 -0.012932121 0.000058576 0.004066664 0.003223226 -0.000017769 0.012107124 -0.003800865 0.000001507 0.001197318 0.003428470 -0.000005022 0.011921614 0.000677872 0.000046647 0.000645886 0.005581768 -0.000180181 0.003073229 -0.003805550 -0.004637367 0.003628939 -0.003812291 0.004797121 -0.003195893 -0.002667308 -0.000004227 0.047203249 0.014439694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.82737445239 -1600.82742001771 -0.000045565323 -1600.82740908159 0.000010936116 -1600.82742285128 -0.000013769690 -1600.82742318165 -0.000000330365 -1600.82742324696 -0.000000065311 -1600.82742325211 -0.000000005151 -1600.82742325275 -0.000000000643 -1600.82742325283 -0.000000000079 -1600.82742325284 -0.000000000004 -1600.82742325 10 1.595296226508e+03 -6.265158650423e+03 1.824539039978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327059. IVT= 127258 IEndB= 127258 NGot= 2818572288 MDV= 2660620770 LenX= 2660620770 LenY= 2660584985 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722444 -100.721209 -18.887651 -18.801787 -18.790797 -14.136989 -14.103628 -10.094555 -10.081992 -10.000436 -9.996911 -9.991447 -9.968534 -9.947879 -9.946779 -9.941913 -9.201341 -9.200097 -7.027564 -7.026277 -7.013276 -7.012604 -7.012022 -7.011422 -1.101268 -1.013289 -1.001052 -0.921307 -0.877184 -0.844300 -0.793176 -0.782088 -0.732193 -0.703580 -0.689129 -0.636785 -0.618389 -0.591248 -0.569092 -0.526271 -0.497642 -0.488554 -0.465207 -0.459215 -0.431690 -0.428742 -0.426485 -0.420554 -0.411462 -0.406255 -0.399677 -0.393064 -0.386218 -0.372948 -0.359606 -0.356382 -0.317001 -0.312746 -0.294483 -0.292739 -0.277676 -0.276031 -0.270134 -0.266974 -0.249039 -0.220639 -0.089660 -0.073613 -0.066302 -0.055660 -0.052536 -0.022628 0.002296 0.031650 0.065429 0.067795 0.070306 0.097396 0.120609 0.125737 0.131535 0.141012 0.143207 0.153031 0.155022 0.177124 0.183176 0.204712 0.214907 0.223332 0.233677 0.237380 0.255025 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15.957570 15.953574 15.954711 15.954487 21.398276 21.398289 20.478656 20.478725 20.497848 20.498261 20.497876 20.498202 2.249265 2.601303 2.660996 2.234768 2.250952 2.082945 2.741123 2.171587 1.786045 1.933473 2.082403 1.991698 1.766608 1.731537 1.905834 1.632723 1.325672 1.671049 1.771802 1.554390 2.129417 1.234952 1.727866 2.447795 1.700061 1.573004 2.404725 1.372475 1.260373 2.032772 1.733826 1.597884 1.884169 1.943198 2.291247 2.428027 2.086936 2.543176 2.107966 2.492747 1.725815 1.960686 2.059533 1.518332 3.356359 2.698909 2.245692 2.317672 2.987368 2.541764 1.856174 2.064349 1.919896 1.451787 1.941516 1.638968 1.471536 0.856786 1.729940 1.768536 1.600040 1.365570 1.627932 1.396480 1.926682 1.644325 1.561369 1.284387 1.726627 1.319470 1.709422 2.092994 1.310229 1.887469 1.631873 1.322371 2.784121 1.881894 1.453980 2.126029 2.225790 1.504497 1.943905 1.935795 1.517566 2.244287 1.508808 2.195751 2.244082 3.278133 1.562848 2.859562 3.227638 2.865791 2.222356 2.145953 2.343237 2.332404 2.952331 2.722058 2.621874 2.959875 2.634377 3.132845 2.782651 2.767805 2.642946 3.156347 2.758809 2.564007 2.571813 2.597178 2.614983 2.855143 2.900846 2.873825 2.618929 2.919262 2.903340 2.916799 2.850561 2.878495 2.994652 2.992258 2.850650 2.528229 2.978750 3.185148 2.761061 3.270326 3.691153 2.901177 3.282591 3.070367 3.678668 3.395137 3.906275 5.064795 5.141992 5.212074 16.525288 16.519122 16.514801 16.575434 16.578516 16.511096 34.832588 34.910463 57.407819 57.395253 57.399145 57.406508 57.395299 57.406667 57.394150 57.397503 57.383611 80.070296 80.075174 105.845057 105.845145 105.844186 561.850421 562.046124 1.595296226508D+03 PT912.600S 2017-04-14T18:20:52.000+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 Cl Cl O O O N N C C C C C C C C C H H H H H H 0.038509 0.034041 -0.129656 -0.229781 -0.205291 -0.209852 -0.216556 0.524929 0.305472 0.220079 -0.432060 -0.340872 -0.607976 -0.077353 -0.199970 -0.145478 0.295872 0.319766 0.269951 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0.49510 0.50552 0.53622 0.55327 0.57014 0.57863 0.57995 0.59456 0.60369 0.63899 0.64356 0.65584 0.67730 0.68822 0.68876 0.70631 0.72117 0.75016 0.76130 0.76548 0.77828 0.80303 0.82819 0.84014 0.86664 0.87983 0.88554 0.90131 0.91687 0.94435 0.95783 0.99497 1.02029 1.03550 1.04342 1.07072 1.08302 1.12734 1.16800 1.22983 1.27833 1.30743 1.31475 1.39797 1.44075 1.59970 1.65845 1.67121 5.84054 5.84286 5.87700 5.88293 5.90511 5.94351 8.73093 8.89261 22.22221 22.30690 22.36294 22.49714 22.50511 22.53926 22.60129 22.66087 22.74170 31.40483 31.45033 41.44188 41.48317 41.50525 217.62653 217.80574 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72244 -100.72121 -18.88765 -18.80179 -18.79080 -14.13699 -14.10363 -10.09455 -10.08199 -10.00044 -9.99691 -9.99145 -9.96853 -9.94788 -9.94678 -9.94191 -9.20134 -9.20010 -7.02756 -7.02628 -7.01328 -7.01260 -7.01202 -7.01142 -1.10127 -1.01329 -1.00105 -0.92131 -0.87718 -0.84430 -0.79318 -0.78209 -0.73219 -0.70358 -0.68913 -0.63679 -0.61839 -0.59125 -0.56909 -0.52627 -0.49764 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2.13288 1.30086 0.04221 0.38080 0.73919 -0.03474 0.00008 0.00001 0.03541 -0.07688 -0.10125 -0.23584 0.13083 -0.05439 0.00321 0.00705 0.03081 -0.00019 -0.15529 -0.07992 0.02313 0.08435 -0.04116 -0.04365 0.02918 -0.00823 0.02203 -0.04975 0.02500 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97488 1.00986 1.09412 0.92224 1.79773 1.78701 1.80250 0.22742 0.22847 0.22769 0.86256 0.72426 0.91631 0.83973 0.64859 0.96798 0.74384 1.22400 0.97483 1.00993 1.09339 0.92106 1.78116 1.80359 1.80254 0.22893 0.22698 0.22771 0.64950 0.93722 0.91657 0.54345 0.94373 0.96898 1.13267 0.85888 0.97840 0.93704 1.02360 0.97088 1.33163 0.21751 0.25389 0.47228 1.13254 0.85914 0.97746 0.85699 1.28667 1.01502 1.07375 0.42702 0.21059 0.39024 1.13257 0.85910 0.98406 0.84139 1.16227 1.13853 1.06969 0.34309 0.28635 0.37568 1.15928 0.83087 0.83631 0.74188 0.98148 0.80916 1.23436 0.12696 0.06161 0.42113 1.15915 0.83109 0.82496 0.69164 0.97931 0.95971 1.16516 0.12598 0.06425 0.43727 1.17435 0.81414 0.76841 0.28239 0.78812 0.96442 0.83968 -0.09221 -0.23034 0.20658 1.17439 0.81443 0.79052 0.09848 0.83368 0.87373 0.81990 0.10133 0.04084 0.15442 1.17446 0.81436 0.79880 0.12518 0.80192 0.87643 0.80815 0.09062 0.09590 0.15257 1.17429 0.81407 0.74702 0.55172 0.89835 0.94374 0.79954 0.03864 0.19396 0.22624 1.17433 0.81412 0.75131 0.55677 0.92402 0.92685 0.78049 0.06993 0.12752 0.23554 1.17423 0.81443 0.73723 0.70283 0.77144 0.94802 0.97807 0.09091 0.16197 0.21302 1.17445 0.81395 0.74160 0.67158 0.89875 0.81195 0.83761 -0.03939 -0.13273 0.24461 1.17438 0.81407 0.75478 0.53039 0.91758 0.93196 0.76490 -0.01905 0.07908 0.22607 1.17443 0.81398 0.74044 0.67902 0.77049 0.93291 0.85088 -0.03043 -0.05199 0.24556 0.50543 0.19065 0.50507 0.19290 0.50513 0.23139 0.50750 0.23078 0.50768 0.23098 0.50944 0.22796 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 Cl Cl O O O N N C C C C C C C C C H H H H H H 0.000821 0.002575 -0.176771 -0.229418 -0.192727 -0.203022 -0.238529 0.484469 0.298299 0.261620 -0.387561 -0.360882 -0.592144 -0.022382 -0.174142 -0.125289 0.303914 0.302027 0.263482 0.261718 0.261340 0.262602 0.00000 1.01594628e+00 -9.62508464e-01 -4.90386874e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5823 -2.4465 -0.0012 3.5571 -104.5842 -113.6101 -105.3976 -4.7501 0.0164 -0.0043 3.2798 -5.7461 2.4663 -4.7501 0.0164 -0.0043 273.7464 -32.3597 0.0925 17.7889 -71.3999 0.0123 68.2199 -8.7756 -0.0483 -0.0516 -6126.1930 -1345.2791 -111.6115 -13.2355 1.3883 176.3652 -0.0276 1.7364 -0.4070 -1332.3953 -1062.9999 -240.0772 -0.4014 0.2314 50.8545 0 -1600.8274233 8.4E-9 2.713E-4 2.4384309,-4.2721,1.833669,-3.5316162,0.0121652,-0.0031641 C01 [X(C9H6Cl2N2O3)] 1.0159463 -0.9625085 -0.0004904 @ 0.000138780 -0.000256271 -0.000001786 0.000219531 0.000027435 -0.000003045 -0.000746424 -0.000237011 -0.000181581 0.000063818 -0.000282408 -0.000213895 0.000057710 0.000320741 -0.000225128 0.000269868 0.000717579 -0.000148676 0.000181811 0.000548581 -0.000329639 0.000085163 -0.000322153 -0.000044220 -0.000391708 -0.000352839 0.000591797 0.000637080 -0.000432280 0.000623974 0.000018025 -0.000187673 -0.000004410 0.000235786 0.000152378 -0.000004975 -0.000059576 -0.000016048 -0.000097757 -0.000198356 0.000658052 0.000011243 0.000100021 0.000061401 0.000001415 -0.000571148 -0.000184132 0.000002647 0.000003965 0.000075549 -0.000002322 -0.000045202 -0.000121650 0.000004455 -0.000028878 0.000028305 -0.000003422 0.000040804 -0.000088927 -0.000015030 -0.000007359 -0.000060702 0.000040347 -0.000003710 -0.000047927 0.000000008 255.01389999999986 AuxInfo=1/0/N:13,12,15,11,8,16,14,9,10,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:22ClClOO1O1NNC3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;;s6;s4s6s7;s3s5s7;s8;s8;s7;s1s11;s12;s2s14s15;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000004690 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H6Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.01389999999986 0 1 AuxInfo=1/0/N:13,12,15,11,8,16,14,9,10,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:22ClClOO1O1NNC3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;;s6;s4s6s7;s3s5s7;s8;s8;s7;s1s11;s12;s2s14s15;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21070.inp" -scrdir="/scratch/" chk=000004690-Freq.chk nprocshared=8 mem=21GB #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 000004690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000838 0.000277 0.059767 0.012412 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.316372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.4959675420 188 432 188 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.01389999999986 AuxInfo=1/0/N:13,12,15,11,8,16,14,9,10,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:22ClClOO1O1NNC3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;;s6;s4s6s7;s3s5s7;s8;s8;s7;s1s11;s12;s2s14s15;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292593 0.000000 5.253829 6.830356 0.000000 7.221727 7.155757 3.578452 0.000000 7.362394 9.182714 2.356304 4.723681 0.000000 5.202727 6.039321 1.467844 2.388565 3.509716 0.000000 7.304372 8.250632 2.274060 2.396141 2.396565 2.233332 0.000000 4.085349 4.624837 2.453270 3.138293 4.755671 1.414502 3.636764 0.000000 6.567123 7.061294 2.356581 1.253732 3.557477 1.399335 1.422092 2.578597 0.000000 6.701189 8.191733 1.452570 3.553398 1.234696 2.325048 1.392238 3.647162 2.349087 0.000000 2.763415 4.126800 2.769266 4.523061 5.090169 2.443492 4.597605 1.415458 3.804280 4.198225 0.000000 4.635758 4.102236 3.768239 3.055306 5.960055 2.452425 4.412158 1.421607 3.076847 4.774705 2.467922 0.000000 8.770231 9.584629 3.697151 2.982622 3.045757 3.648320 1.467859 5.018049 2.538184 2.525265 6.052424 5.610149 0.000000 1.808943 2.815206 4.176132 5.516546 6.488018 3.723035 5.935095 2.431741 5.001729 5.603670 1.407071 2.827088 7.370032 0.000000 4.117897 2.780374 4.887550 4.409721 7.182176 3.728703 5.794156 2.435357 4.480188 6.042073 2.827691 1.406591 7.015637 2.437255 0.000000 2.811324 1.808239 5.061069 5.481820 7.417361 4.231343 6.446363 2.816844 5.284302 6.397715 2.450643 2.450367 7.794446 1.410278 1.410872 0.000000 2.878963 4.986859 2.389526 5.016819 4.507622 2.685280 4.545514 2.185636 4.077564 3.827855 1.091339 3.459340 6.009267 2.171659 3.919021 3.438005 0.000000 5.727392 4.957777 4.144964 2.332669 6.098228 2.689238 4.196178 2.186518 2.775926 4.867677 3.455572 1.091725 5.183526 3.918800 2.177607 3.442142 4.360992 0.000000 9.216552 10.336197 3.982187 4.037323 2.623533 4.304534 2.088569 5.716153 3.416736 2.587518 6.587170 6.477285 1.100815 7.959582 7.869702 8.530348 6.369894 6.155860 0.000000 9.185178 9.787739 4.290893 2.983837 3.809690 4.051494 2.116451 5.337389 2.838026 3.247509 6.455054 5.766281 1.101942 7.716290 7.157078 8.029529 6.505463 5.226565 1.802311 0.000000 9.184102 9.805795 4.281148 3.030323 3.774984 4.061774 2.118791 5.351117 2.864117 3.228943 6.458709 5.792969 1.102148 7.723458 7.182780 8.046364 6.499548 5.263234 1.801640 1.794498 0.000000 4.978260 2.890528 5.874128 4.841940 8.117710 4.617136 6.540507 3.430343 5.159152 6.941657 3.921225 2.169321 7.649822 3.424984 1.093583 2.167113 5.012539 2.509685 8.575727 7.704648 7.736555 0.000000 C9H6Cl2N2O3 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 0 255.01389999999986 AuxInfo=1/0/N:13,12,15,11,8,16,14,9,10,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:22ClClOO1O1NNC3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;;s6;s4s6s7;s3s5s7;s8;s8;s7;s1s11;s12;s2s14s15;s11;s12;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9800458 0.1979065 0.1648308 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= 6786 NPrTT= 34282 LenC2= 5779 LenP2D= 18953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.07D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1600.42940841212 -1599.38247939125 1.046929020868 -1600.23748357381 -0.855004182565 -1600.78642036372 -0.548936789904 -1600.79798852805 -0.011568164328 -1600.82493127263 -0.026942744581 -1600.82639228724 -0.001461014611 -1600.82714378410 -0.000751496861 -1600.82719271754 -0.000048933441 -1600.82719431159 -0.000001594054 -1600.82741596577 -0.000221654179 -1600.82741605871 -0.000000092940 -1600.82741595532 0.000000103393 -1600.82741628602 -0.000000330695 -1600.82741630003 -0.000000014018 -1600.82741630245 -0.000000002416 -1600.82741630277 -0.000000000322 -1600.82741630278 -0.000000000012 -1600.82741630279 -0.000000000009 -1600.82741630 19 1.595296129587e+03 -6.265158296904e+03 1.824538783471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327363. IVT= 127562 IEndB= 127562 NGot= 2818572288 MDV= 2660620466 LenX= 2660620466 LenY= 2660584681 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206665. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.17D-14 1.45D-09 XBig12= 4.88D+02 1.64D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.17D-14 1.45D-09 XBig12= 1.42D+02 2.91D+00. 66 vectors produced by pass 2 Test12= 1.17D-14 1.45D-09 XBig12= 9.40D-01 1.48D-01. 66 vectors produced by pass 3 Test12= 1.17D-14 1.45D-09 XBig12= 1.74D-03 5.38D-03. 61 vectors produced by pass 4 Test12= 1.17D-14 1.45D-09 XBig12= 6.03D-07 8.83D-05. 17 vectors produced by pass 5 Test12= 1.17D-14 1.45D-09 XBig12= 5.23D-11 8.90D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.45D-09 XBig12= 9.94D-15 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.915 1.213 151.329 0.067 -0.008 56.794 400.103 -0.424 341.691 0.047 0.001 83.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822.600S 2017-04-14T18:22:51.000+02:00 -100.72245 -100.72121 -18.88765 -18.80178 -18.79080 -14.13700 -14.10363 -10.09455 -10.08200 -10.00044 -9.99691 -9.99144 -9.96854 -9.94788 -9.94677 -9.94191 -9.20135 -9.20010 -7.02757 -7.02628 -7.01328 -7.01261 -7.01202 -7.01142 -1.10127 -1.01329 -1.00105 -0.92131 -0.87719 -0.84430 -0.79318 -0.78209 -0.73219 -0.70358 -0.68913 -0.63679 -0.61839 -0.59125 -0.56909 -0.52627 -0.49764 -0.48856 -0.46521 -0.45921 -0.43169 -0.42875 -0.42649 -0.42055 -0.41146 -0.40626 -0.39968 -0.39307 -0.38622 -0.37295 -0.35961 -0.35638 -0.31700 -0.31275 -0.29448 -0.29273 -0.27768 -0.27603 -0.27014 -0.26698 -0.24904 -0.22064 -0.08966 -0.07361 -0.06631 -0.05566 -0.05254 -0.02263 0.00230 0.03165 0.06542 0.06779 0.07031 0.09740 0.12061 0.12573 0.13154 0.14099 0.14320 0.15301 0.15502 0.17711 0.18316 0.20470 0.21491 0.22334 0.23367 0.23733 0.25503 0.26958 0.27239 0.27662 0.29697 0.30295 0.30994 0.31378 0.31648 0.32529 0.33954 0.34312 0.35101 0.35813 0.37412 0.37506 0.37967 0.38977 0.39844 0.43025 0.44312 0.45446 0.47355 0.48427 0.49510 0.50554 0.53624 0.55326 0.57014 0.57862 0.57996 0.59457 0.60368 0.63901 0.64358 0.65583 0.67727 0.68821 0.68875 0.70630 0.72117 0.75014 0.76130 0.76546 0.77827 0.80302 0.82819 0.84014 0.86663 0.87983 0.88552 0.90129 0.91688 0.94434 0.95782 0.99497 1.02029 1.03549 1.04339 1.07070 1.08301 1.12729 1.16801 1.22981 1.27829 1.30740 1.31475 1.39796 1.44074 1.59974 1.65845 1.67122 5.84054 5.84285 5.87699 5.88292 5.90510 5.94350 8.73093 8.89260 22.22221 22.30690 22.36293 22.49714 22.50510 22.53926 22.60129 22.66087 22.74170 31.40482 31.45033 41.44188 41.48318 41.50524 217.62653 217.80574 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 Cl Cl O O O N N C C C C C C C C C H H H H H H 0.000835 0.002541 -0.176781 -0.229333 -0.192739 -0.202894 -0.238528 0.484273 0.298087 0.261651 -0.387563 -0.360679 -0.592120 -0.022401 -0.174158 -0.125239 0.303909 0.301996 0.263475 0.261721 0.261340 0.262608 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 Cl Cl O O O N N C C C C C C C C C 0.000835 0.002541 -0.176781 -0.229333 -0.192739 -0.202894 -0.238528 0.484273 0.298087 0.261651 -0.083654 -0.058683 0.194416 -0.022401 0.088450 -0.125239 0.00000 1.07824682e+00 -8.92331122e-01 2.73991661e-04 2.36915261e+02 1.21275926e+00 1.51328870e+02 6.71091218e-02 -8.45665330e-03 5.67936010e+01 -57.3819 -6.3682 -5.2041 -2.0642 -0.0029 -0.0023 -0.0013 31.1358 37.4314 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 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 -57.3410 31.1289 37.4198 90.0740 106.5787 140.7130 176.3063 178.5912 226.1057 234.2270 243.3906 259.7460 261.2415 332.1347 364.6986 393.0758 436.5873 439.9010 505.6721 567.6234 594.0575 636.3841 649.4608 662.8589 688.7840 696.0116 701.6176 713.1377 824.5382 825.5844 880.4954 959.4726 963.8127 995.1553 1000.2294 1022.9655 1122.6387 1135.2075 1144.9979 1156.1542 1246.4364 1252.1415 1339.6843 1354.9658 1375.2142 1411.0050 1443.2190 1467.4560 1467.9468 1484.5218 1564.7686 1599.2576 1666.8213 1766.5077 3013.6745 3110.9503 3133.1047 3168.3894 3193.9891 3197.5440 1.0285 10.7402 6.9296 9.1686 6.7744 6.6620 6.8564 25.8380 7.6689 5.6544 14.3723 10.9953 4.1848 8.0188 10.9752 9.0848 6.4464 3.2037 8.9707 5.3403 10.1656 12.3378 7.9907 7.8137 4.2262 7.9551 12.1195 9.0070 8.0637 1.3324 1.4790 8.9503 1.3137 2.9535 4.5690 6.1363 2.1954 1.3051 5.6011 1.3760 2.7501 1.3897 4.4732 5.4496 6.7693 3.7100 1.2437 2.9418 1.0731 1.0709 8.9063 6.5368 11.2456 11.8319 1.0330 1.1033 1.1025 1.0905 1.0961 1.0931 0.0020 0.0061 0.0057 0.0438 0.0453 0.0777 0.1256 0.4855 0.2310 0.1828 0.5016 0.4371 0.1683 0.5212 0.8601 0.8270 0.7240 0.3653 1.3515 1.0138 2.1137 2.9439 1.9858 2.0228 1.1813 2.2705 3.5151 2.6988 3.2300 0.5351 0.6756 4.8546 0.7190 1.7233 2.6932 3.7834 1.6302 0.9909 4.3265 1.0837 2.5173 1.2838 4.7302 5.8949 7.5429 4.3519 1.5263 3.7325 1.3624 1.3905 12.8483 9.8503 18.4082 21.7539 5.5275 6.2912 6.3762 6.4498 6.5883 6.5849 0.0242 0.0273 0.1656 0.0150 3.1812 7.4948 0.6693 0.1019 0.4250 0.0670 0.6303 0.2623 3.5580 1.6881 19.6313 5.0490 3.8839 8.7511 21.7411 3.8681 33.3114 0.3422 16.2835 2.6084 1.4054 28.9361 22.2747 8.1186 31.2143 39.4648 37.9969 73.8260 1.3172 63.2496 2.5336 39.3570 48.0581 0.2469 41.4267 1.8337 60.2779 1.2576 3.3377 357.0501 36.7439 42.4891 141.2771 304.4746 36.5047 5.1573 16.3164 66.1709 463.9772 465.1081 21.8018 11.6665 0.9281 0.9017 4.6055 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