Gaussian 09 GINC-KIMIK2023 CBGUSER 000282286 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.03259999999983 0 1 AuxInfo=1/0/N:14,15,12,13,16,6,7,9,17,8,10,11,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:23ClClOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3s6;s8;s4s7;s5s9s10;s6;s7;s12;s13s14;s9;s1s2s16;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24158.inp" -scrdir="/scratch/" chk=000282286.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 000282286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 16 12 12 12 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 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 3 3 0 0 0 0 0 0 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 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 1 2 3 3 4 5 6 6 6 7 7 8 9 9 10 12 12 13 13 14 14 15 16 16 17 17 8 23 10 11 7 8 12 10 13 9 11 16 11 14 18 15 19 15 20 21 17 22 1.7025 1.7086 1.3562 1.0009 1.2026 1.2029 1.412 1.479 1.3986 1.494 1.3961 1.3643 1.4819 1.4564 1.5566 1.4015 1.0936 1.4021 1.0942 1.3955 1.0912 1.091 1.3384 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 10 3 3 6 8 8 11 4 4 7 5 5 9 6 6 14 7 7 15 12 12 15 13 13 14 9 9 17 1 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 23 8 12 12 10 13 13 6 9 9 11 16 16 7 11 11 9 10 10 14 18 18 15 19 19 15 20 20 14 21 21 17 22 22 2 16 16 113.5969 118.5504 119.8947 121.5541 119.9502 119.9864 120.0483 111.1979 125.2144 123.5545 119.1139 126.0282 114.8182 123.8133 121.5008 114.6801 124.8757 120.9207 114.1986 119.7786 119.773 120.4482 119.8875 119.5719 120.5399 120.3126 119.5862 120.101 120.1367 119.6864 120.1765 124.3278 114.8708 120.6912 113.0263 123.1043 123.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 3 3 6 6 8 8 16 16 8 8 11 11 4 4 7 7 6 6 18 18 7 7 19 19 12 12 20 20 9 9 22 22 3 3 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 8 8 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 6 9 10 13 10 13 3 9 3 9 14 18 14 18 4 11 4 11 15 19 15 19 11 16 11 16 5 10 5 10 17 22 17 22 5 9 5 9 15 20 15 20 14 21 14 21 13 21 13 21 1 2 1 2 174.2014 -3.758 -0.9486 -179.5387 178.7285 0.1384 172.4814 -9.5191 -7.19 170.8094 0.3253 -179.4763 179.9925 0.1908 -155.4401 23.6975 23.1491 -157.7133 -0.5916 179.105 -179.1802 0.5163 172.247 -5.3342 -5.4699 176.9489 -150.8273 28.3627 27.0176 -153.7923 -49.3938 134.4126 132.9344 -43.2592 -38.4734 142.3012 142.367 -36.8585 -0.3365 179.8091 179.4638 -0.3906 0.5827 -179.6603 -179.1108 0.6462 -0.1177 -179.8735 179.736 -0.0198 -178.9839 0.7931 -3.0 176.777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 7503 NPrTT= 38048 LenC2= 6574 LenP2D= 21684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.30D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00464 0.01068 0.01433 0.01536 0.01720 0.01781 0.02078 0.02080 0.02089 0.02098 0.02109 0.02117 0.02132 0.02194 0.02642 0.03204 0.03279 0.04167 0.04511 0.15339 0.15901 0.15999 0.16000 0.16001 0.16448 0.21096 0.21997 0.22571 0.23278 0.24049 0.24553 0.24756 0.24887 0.24976 0.24996 0.25067 0.26028 0.26224 0.29862 0.32612 0.33079 0.33197 0.34052 0.34329 0.34405 0.34673 0.34698 0.35080 0.37556 0.39955 0.41633 0.44396 0.45490 0.45776 0.45877 0.46912 0.48929 0.52808 0.56791 0.72349 0.88849 1.03941 RFO step: Lambda=-3.32453342D-07. 1 2 3 0.00168661 0.00000311 0.00000000 0.00000367 0.00000326 0.00000326 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D51 D52 D53 D54 3.40198 3.46097 2.60513 1.88153 2.38263 2.39451 2.69532 2.79090 2.67903 2.81040 2.67419 2.64652 2.80803 2.78026 2.93224 2.66755 2.06436 2.66452 2.06902 2.67546 2.06930 2.06868 2.56157 2.07999 1.98662 2.10154 2.08096 2.10064 2.10055 2.09639 2.08623 1.95408 2.17646 2.15141 2.07464 2.23210 1.96880 2.14238 2.08833 2.05247 2.12752 2.07566 2.07996 2.09830 2.07740 2.10749 2.10027 2.06104 2.12187 2.10242 2.08724 2.09352 2.08803 2.09773 2.09743 2.33577 1.95412 1.98932 1.95992 2.13662 2.18616 -2.94570 0.24780 0.02238 -3.12641 -3.12983 0.00457 -3.08520 0.00535 0.06713 -3.12550 -0.00126 -3.14050 3.12972 -0.00952 -3.11954 0.02308 0.02920 -3.11136 -0.00440 3.13996 3.13007 -0.00877 3.00466 0.00594 -0.07935 -3.07806 -3.00942 0.12238 0.00996 -3.14142 -0.66325 2.58257 2.61403 -0.42334 -0.10363 3.04746 3.03697 -0.09513 -0.00226 3.14070 3.13694 -0.00329 0.00087 -3.13938 3.13960 -0.00064 0.00247 -3.14047 -3.14050 -0.00025 3.13792 -0.03993 -0.10947 2.99587 -0.00001 -0.00005 -0.00010 -0.00014 0.00006 0.00010 0.00000 0.00003 0.00001 0.00000 0.00001 0.00011 -0.00005 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00011 -0.00001 -0.00003 0.00012 -0.00009 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00017 -0.00011 -0.00005 -0.00002 -0.00009 0.00011 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 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 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00010 -0.00012 -0.00020 0.00011 0.00002 0.00011 -0.00005 0.00001 0.00009 0.00006 0.00024 -0.00043 0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00007 0.00000 0.00002 -0.00009 0.00003 -0.00003 -0.00013 0.00009 0.00004 -0.00004 -0.00008 0.00012 -0.00021 0.00020 0.00003 -0.00001 -0.00015 0.00015 -0.00013 0.00009 0.00004 -0.00002 0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00008 0.00008 -0.00001 0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00009 -0.00015 0.00027 -0.00012 -0.00009 0.00020 -0.00174 -0.00235 0.00011 0.00003 -0.00013 -0.00022 0.00007 0.00067 0.00031 0.00092 0.00010 0.00014 -0.00014 -0.00010 0.00020 -0.00033 0.00028 -0.00025 0.00012 0.00020 0.00003 0.00011 -0.00050 -0.00043 -0.00116 -0.00110 0.00009 0.00088 0.00001 0.00081 0.00029 -0.00010 0.00036 -0.00003 0.00009 -0.00068 0.00060 -0.00017 0.00011 -0.00003 0.00007 -0.00007 0.00010 0.00005 0.00001 -0.00004 -0.00021 -0.00016 -0.00007 -0.00002 -0.00053 -0.00081 -0.00014 -0.00042 -0.00004 0.00011 -0.00023 -0.00008 0.00003 0.00012 -0.00004 0.00026 0.00002 -0.00010 0.00000 0.00007 0.00019 0.00008 -0.00016 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00007 0.00002 0.00050 0.00010 -0.00012 0.00002 -0.00003 0.00010 -0.00006 -0.00001 0.00012 -0.00007 -0.00019 0.00053 -0.00031 -0.00003 0.00002 0.00002 0.00009 -0.00032 0.00023 0.00006 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00004 -0.00001 0.00102 -0.00070 -0.00028 -0.00009 -0.00016 0.00026 0.00093 0.00024 -0.00008 -0.00011 0.00012 0.00009 0.00034 0.00103 0.00014 0.00082 -0.00014 -0.00029 0.00007 -0.00009 -0.00124 -0.00100 -0.00121 -0.00097 0.00008 0.00005 0.00004 0.00002 0.00004 -0.00022 -0.00072 -0.00098 -0.00017 -0.00041 0.00012 -0.00012 0.00287 0.00243 0.00262 0.00218 0.00125 0.00147 0.00102 0.00124 0.00002 0.00014 0.00018 0.00030 -0.00019 -0.00013 -0.00017 -0.00010 0.00015 0.00008 0.00003 -0.00004 -0.00056 -0.00011 -0.00013 0.00032 -0.00006 0.00001 -0.00035 -0.00028 0.00014 0.00014 0.00007 0.00020 0.00004 0.00000 0.00006 0.00031 -0.00024 0.00015 -0.00019 -0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00000 0.00002 -0.00003 0.00005 0.00047 -0.00002 -0.00003 0.00005 -0.00007 0.00002 0.00005 -0.00023 0.00032 -0.00004 -0.00019 0.00037 -0.00016 -0.00017 0.00010 0.00007 0.00006 -0.00028 0.00022 0.00001 0.00000 -0.00001 -0.00001 -0.00008 0.00009 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00004 0.00093 -0.00086 -0.00001 -0.00021 -0.00025 0.00046 -0.00081 -0.00210 0.00003 -0.00009 -0.00001 -0.00013 0.00041 0.00170 0.00045 0.00174 -0.00003 -0.00015 -0.00007 -0.00019 -0.00103 -0.00133 -0.00092 -0.00121 0.00019 0.00025 0.00008 0.00014 -0.00046 -0.00065 -0.00189 -0.00208 -0.00008 0.00048 0.00013 0.00069 0.00316 0.00232 0.00298 0.00215 0.00134 0.00079 0.00162 0.00108 0.00013 0.00011 0.00025 0.00023 -0.00010 -0.00008 -0.00016 -0.00014 -0.00006 -0.00008 -0.00004 -0.00006 -0.00108 -0.00091 -0.00027 -0.00010 3.40192 3.46098 2.60478 1.88125 2.38277 2.39465 2.69538 2.79111 2.67906 2.81039 2.67425 2.64683 2.80779 2.78041 2.93205 2.66754 2.06434 2.66447 2.06902 2.67550 2.06931 2.06870 2.56155 2.08004 1.98709 2.10152 2.08092 2.10070 2.10048 2.09640 2.08628 1.95386 2.17679 2.15137 2.07445 2.23247 1.96864 2.14221 2.08843 2.05254 2.12758 2.07539 2.08018 2.09830 2.07740 2.10748 2.10026 2.06097 2.12195 2.10243 2.08729 2.09346 2.08804 2.09775 2.09739 2.33670 1.95326 1.98931 1.95970 2.13637 2.18662 -2.94651 0.24570 0.02240 -3.12649 -3.12985 0.00444 -3.08479 0.00705 0.06758 -3.12377 -0.00129 -3.14065 3.12965 -0.00971 -3.12058 0.02175 0.02828 -3.11258 -0.00420 3.14021 3.13015 -0.00863 3.00420 0.00529 -0.08123 -3.08014 -3.00950 0.12286 0.01010 -3.14073 -0.66009 2.58489 2.61701 -0.42119 -0.10229 3.04825 3.03858 -0.09405 -0.00213 3.14081 3.13719 -0.00306 0.00077 -3.13946 3.13945 -0.00078 0.00240 -3.14055 -3.14054 -0.00031 3.13684 -0.04084 -0.10974 2.99577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000042 0.008981 0.001688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.096643e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 6 6 6 7 7 8 9 9 10 12 12 13 13 14 14 15 16 16 17 17 8 23 10 11 7 8 12 10 13 9 11 16 11 14 18 15 19 15 20 21 17 22 1.8003 1.8315 1.3786 0.9957 1.2608 1.2671 1.4263 1.4769 1.4177 1.4872 1.4151 1.4005 1.4859 1.4713 1.5517 1.4116 1.0924 1.41 1.0949 1.4158 1.095 1.0947 1.3555 1.1007 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 7 7 8 6 6 10 3 3 6 8 8 11 4 4 7 5 5 9 6 6 14 7 7 15 12 12 15 13 13 14 9 9 17 1 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 23 8 12 12 10 13 13 6 9 9 11 16 16 7 11 11 9 10 10 14 18 18 15 19 19 15 20 20 14 21 21 17 22 22 2 16 16 113.825 120.4092 119.23 120.358 120.3527 120.114 119.532 111.9608 124.7021 123.2667 118.8681 127.8897 112.8038 122.7495 119.6524 117.5981 121.8978 118.9267 119.1731 120.2236 119.0261 120.7502 120.3368 118.0891 121.5739 120.4598 119.5902 119.9499 119.6352 120.1911 120.1737 133.8296 111.9628 113.9797 112.295 122.4192 125.2578 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 D50 D51 D52 D53 23 23 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 3 3 6 6 8 8 16 16 8 8 11 11 4 4 7 7 6 6 18 18 7 7 19 19 12 12 20 20 9 9 22 3 3 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 8 8 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 6 9 10 13 10 13 3 9 3 9 14 18 14 18 4 11 4 11 15 19 15 19 11 16 11 16 5 10 5 10 17 22 17 22 5 9 5 9 15 20 15 20 14 21 14 21 13 21 13 21 1 2 1 -168.7762 14.1981 1.2821 -179.1299 -179.3263 0.2617 -176.769 0.3065 3.8463 -179.0782 -0.0722 -179.9374 179.3198 -0.5455 -178.7366 1.3225 1.6729 -178.268 -0.2519 179.9062 179.3396 -0.5023 172.1542 0.3406 -4.5463 -176.3599 -172.4271 7.0119 0.5709 -179.9901 -38.0013 147.9703 149.773 -24.2553 -5.9375 174.6066 174.0053 -5.4505 -0.1293 179.9488 179.7336 -0.1883 0.0498 -179.8732 179.886 -0.0369 0.1413 -179.9357 -179.9371 -0.0142 179.7898 -2.2875 -6.2719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.03259999999983 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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 0.74383 1.22401 0.97461 1.00977 1.09537 0.90927 1.78257 1.80289 1.80319 0.22826 0.22694 0.22683 0.67493 0.92945 0.93425 0.47478 0.92816 0.92862 0.74384 1.22400 0.97485 1.00923 1.09608 0.91343 1.80234 1.79424 1.79206 0.22642 0.22757 0.22787 0.92815 0.82009 0.79097 0.87272 0.76259 0.70742 1.13226 0.85945 0.94728 0.89057 1.08929 1.11443 1.26951 0.27880 0.32448 0.48039 1.13248 0.85915 0.98053 0.84299 1.25122 1.13592 1.00657 0.36927 0.24457 0.28079 1.13246 0.85917 0.97909 0.83948 1.24176 1.15051 1.00735 0.36281 0.23098 0.30576 1.17429 0.81376 0.75441 0.44217 0.89537 0.93955 0.79636 -0.11623 -0.16437 0.19783 1.17429 0.81374 0.75267 0.46145 0.93006 0.90510 0.79844 -0.07497 -0.18131 0.18326 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-3.3422 -1.8535 -1.6100 -1.2327 222.4313 -28.6388 37.5551 60.1975 -5.0235 19.8912 43.6616 8.0682 18.7328 7.0072 -4720.0842 -1533.6038 -399.2728 -86.3058 -176.1577 -57.0048 -48.7515 -116.3448 -28.0380 -1020.6853 -936.3852 -322.7137 -21.6814 -16.0703 -3.8705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.03259999999983 AuxInfo=1/0/N:14,15,12,13,16,6,7,9,17,8,10,11,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:23ClClOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3s6;s8;s4s7;s5s9s10;s6;s7;s12;s13s14;s9;s1s2s16;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016097 0.000000 5.021795 3.072691 0.000000 7.525568 7.025622 5.553415 0.000000 4.991616 5.342444 4.851008 2.790715 0.000000 6.539577 4.901612 2.367374 3.687976 4.194394 0.000000 7.187056 5.898800 3.695418 2.414581 3.743941 1.426300 0.000000 5.085875 3.567336 1.378576 4.185351 3.646285 1.476882 2.519522 0.000000 4.220685 3.459337 2.461727 3.758110 2.409038 2.532122 2.967645 1.400478 0.000000 6.635268 5.905605 4.292633 1.260832 2.432140 2.527818 1.487200 2.925526 2.619838 0.000000 5.129339 4.799995 3.784931 2.435814 1.267119 2.930488 2.599532 2.485718 1.485945 1.551673 0.000000 7.515933 5.513726 2.710791 4.865882 5.610721 1.417681 2.453353 2.511447 3.808307 3.819711 4.347539 0.000000 8.600686 7.188129 4.827708 2.872075 4.930748 2.462161 1.415120 3.815156 4.382354 2.507798 3.901591 2.828610 0.000000 8.872544 6.874153 4.122052 5.099154 6.454598 2.452993 2.824846 3.805791 4.984014 4.311944 5.223129 1.411608 2.442702 0.000000 9.357464 7.613265 5.002538 4.281094 6.176083 2.842950 2.450772 4.319771 5.220417 3.806055 5.049716 2.454253 1.410004 1.415792 0.000000 2.773964 2.838646 3.089007 4.897779 2.740141 3.928469 4.432482 2.580069 1.471253 3.906456 2.463181 5.091089 5.847560 6.355475 6.678667 0.000000 1.800251 1.831466 3.353120 6.160680 3.985924 4.793696 5.516883 3.341834 2.600814 5.142171 3.750056 5.759869 6.918217 7.109154 7.613435 1.355526 0.000000 7.340898 5.135792 2.329750 5.820010 6.200395 2.169344 3.439675 2.713007 4.111358 4.694101 4.953494 1.092411 3.920991 2.182405 3.447724 5.188072 5.628896 0.000000 9.194427 7.992264 5.798208 2.530272 5.049922 3.441122 2.158786 4.676734 5.006518 2.683835 4.223262 3.923115 1.094878 3.446832 2.191691 6.430170 7.580282 5.015403 0.000000 9.668352 7.506863 4.749618 6.173993 7.527498 3.442011 3.919872 4.681675 5.944363 5.406962 6.286688 2.172162 3.435376 1.095029 2.179803 7.259994 7.912174 2.510909 4.356876 0.000000 10.446488 8.679465 6.066680 4.948258 7.098892 3.937645 3.443157 5.414459 6.292610 4.683245 6.028314 3.445323 2.176905 2.181932 1.094699 7.756122 8.703466 4.352733 2.533824 2.512699 0.000000 2.818556 3.795281 4.065760 4.861609 2.306279 4.625896 4.879263 3.420628 2.141822 4.069039 2.532690 5.881344 6.266608 7.067757 7.237027 1.100684 2.064388 6.079922 6.706898 8.022568 8.284251 0.000000 4.195980 2.206003 0.995661 6.110660 4.965771 3.255207 4.492407 2.000178 2.601613 4.864909 4.068031 3.690407 5.709259 5.101081 5.964261 2.723988 2.618738 3.243001 6.634823 5.705750 7.034933 3.750933 0.000000 0.7166412 0.2218291 0.1748691 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= 189 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 38048 LenC2= 6507 LenP2D= 21358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1605.23256437631 -1604.49986687880 0.732697497512 -1605.15476981914 -0.654902940346 -1605.52338839936 -0.368618580219 -1605.54053272382 -0.017144324454 -1605.56583849172 -0.025305767902 -1605.56798195045 -0.002143458735 -1605.56841777172 -0.000435821263 -1605.56854097123 -0.000123199512 -1605.56856185611 -0.000020884886 -1605.56857285805 -0.000011001941 -1605.56857513031 -0.000002272251 -1605.56855040609 0.000024724214 -1605.56855057659 -0.000000170496 -1605.56855032757 0.000000249014 -1605.56855069052 -0.000000362951 -1605.56855071528 -0.000000024757 -1605.56855071610 -0.000000000815 -1605.56855071618 -0.000000000086 -1605.56855071621 -0.000000000031 -1605.56855071624 -0.000000000028 -1605.56855072 21 1.601062105291e+03 -6.498148494604e+03 1.935934046638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92033813e-01 -2.02924048e+00 4.94446097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.053514711 0.008364684 0.007705215 0.016268291 -0.031532163 -0.042266263 -0.017883702 -0.021890183 0.009553236 0.026448798 0.067336669 -0.043438970 -0.036118435 0.073847041 0.033321297 -0.012454534 0.006118775 0.003190120 -0.003232786 0.006813051 -0.002659216 0.024559036 -0.004931185 -0.003911801 -0.008197197 0.018729586 -0.002496918 -0.023896270 -0.063288160 0.042872977 0.039679804 -0.068359381 -0.030082477 -0.003089378 -0.012538684 0.002652313 0.008959839 0.007155736 -0.004035276 0.001951642 -0.011450485 0.001983294 0.012790058 0.005349385 -0.002483032 0.010237781 0.009463310 0.020926653 0.009058148 0.011618479 0.017868805 -0.000451720 0.000972160 -0.000377012 -0.001010804 0.001105385 -0.000113674 0.001487521 -0.002111992 0.000272214 0.002826281 -0.000160434 -0.000009409 -0.002484991 -0.001826670 -0.006155630 0.008067328 0.001215075 -0.002316448 0.073847041 0.023708197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.59953760726 -1605.59956244556 -0.000024838306 -1605.59955767261 0.000004772948 -1605.59956293889 -0.000005266280 -1605.59956309148 -0.000000152590 -1605.59956312141 -0.000000029927 -1605.59956312722 -0.000000005804 -1605.59956312758 -0.000000000363 -1605.59956312761 -0.000000000035 -1605.59956312764 -0.000000000022 -1605.59956313 10 1.599833726832e+03 -6.413575062777e+03 1.894305087473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 939524096 MDV= 745310962 LenX= 745310962 LenY= 745271317 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.757392 -100.742214 -18.838332 -18.783817 -18.775999 -10.037560 -10.028397 -10.012439 -10.008400 -9.962272 -9.958087 -9.957144 -9.951349 -9.944766 -9.942309 -9.941463 -9.941245 -9.236232 -9.220913 -7.061755 -7.049032 -7.047463 -7.047431 -7.032522 -7.032304 -1.023379 -0.985460 -0.959340 -0.859984 -0.826062 -0.792111 -0.779678 -0.736279 -0.723319 -0.687513 -0.657212 -0.611700 -0.577316 -0.574658 -0.547653 -0.511018 -0.504637 -0.485577 -0.457209 -0.441625 -0.433216 -0.429257 -0.422076 -0.413704 -0.390523 -0.387845 -0.385218 -0.383267 -0.375961 -0.363889 -0.357358 -0.341013 -0.335800 -0.333285 -0.324232 -0.313148 -0.297134 -0.283157 -0.270811 -0.261906 -0.245765 -0.224059 -0.214095 -0.159161 -0.105923 -0.084723 -0.073786 -0.051443 -0.024678 -0.017270 0.026064 0.032974 0.080219 0.096910 0.107813 0.111756 0.122520 0.134795 0.147023 0.153196 0.163925 0.173778 0.181218 0.198172 0.202864 0.218558 0.223332 0.233526 0.248431 0.253839 0.263844 0.274977 0.279521 0.286447 0.290543 0.291949 0.309558 0.321845 0.331125 0.337006 0.339905 0.342505 0.352096 0.356040 0.364754 0.375108 0.383150 0.390849 0.397843 0.406142 0.414566 0.420333 0.430467 0.440347 0.451047 0.461703 0.485859 0.490920 0.504376 0.513256 0.541239 0.551667 0.558527 0.570055 0.579229 0.594588 0.597885 0.638397 0.643176 0.658325 0.667070 0.673095 0.688508 0.693723 0.702489 0.704789 0.714876 0.740140 0.752150 0.794349 0.803626 0.825878 0.845182 0.858059 0.867456 0.901158 0.929119 0.949728 0.953027 0.969310 0.990383 1.011338 1.040242 1.053901 1.063651 1.088670 1.092480 1.124046 1.131338 1.152486 1.177380 1.228557 1.284447 1.329838 1.460489 1.635885 1.659470 1.736873 5.834246 5.842775 5.849787 5.858099 5.876966 5.894193 8.684193 8.807069 22.199600 22.398763 22.450615 22.541712 22.546857 22.548948 22.612966 22.646241 22.665908 22.672886 22.715685 22.756341 41.475706 41.519437 41.541802 217.573561 217.712200 137.016816 137.016895 29.115661 29.116621 29.116761 15.958018 15.955647 15.953805 15.954224 15.952649 15.953291 15.954083 15.951962 15.955526 15.955413 15.953922 15.954192 21.398281 21.398415 20.479738 20.496240 20.498690 20.478459 20.498507 20.498390 2.579347 2.551722 2.737614 2.439980 1.563449 3.137164 1.728440 1.765243 1.686734 1.914107 1.821153 1.747593 1.679350 1.676481 1.776049 1.563960 1.662327 1.666828 1.716815 1.455645 1.685067 1.596800 1.338713 1.339652 1.945470 2.031891 1.637951 1.926743 2.053358 1.545683 1.574367 1.799089 1.656813 1.794992 2.308199 2.421560 2.539450 1.833975 1.509092 1.334687 2.491187 1.778088 2.321829 1.999131 1.638928 2.954959 1.739082 1.675056 2.480549 1.989980 1.923733 2.016847 1.389729 1.905287 1.511946 1.729916 1.489545 1.431137 1.905242 1.436055 1.995730 1.798241 1.371905 1.484123 0.939177 2.154610 1.316123 1.732153 1.554856 1.661389 1.472508 1.857723 1.560005 1.777144 1.441638 1.845993 2.081358 1.615738 1.774770 1.929906 1.792559 1.697600 1.427468 1.645748 1.918566 2.232212 1.935477 1.635592 2.326505 1.844715 1.939364 1.853729 2.234084 2.260459 2.004834 2.367562 2.428007 2.327624 2.640404 2.535256 2.281357 2.239968 2.401174 2.167521 2.458268 2.915161 3.117171 3.061276 2.614285 2.767171 2.864957 2.888536 2.918918 2.803795 2.723822 2.658169 2.694691 2.399011 2.479556 2.668336 2.624353 2.440970 2.630047 2.725088 2.520053 2.797343 2.856446 3.013458 3.046320 3.044456 3.010352 3.260499 2.901923 2.759732 3.514824 3.080357 3.152675 2.970523 2.650738 3.099883 3.128428 2.752501 2.777143 2.849762 2.909647 5.092151 5.152287 5.190649 16.513599 16.517990 16.569121 16.517199 16.585418 16.511364 34.815847 34.876201 57.414418 57.397834 57.409559 57.410019 57.406563 57.406660 57.394048 57.407768 57.395201 57.396944 57.388574 57.380406 105.846896 105.843574 105.841536 561.820752 561.976120 1.599833726832D+03 PT2782.500S 2018-04-25T01:56:40.000+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 Cl Cl O O O C C C C C C C C C C C C H H H H H H 0.102264 0.086128 -0.386454 -0.103495 -0.109375 0.266852 0.237263 0.099034 0.090989 -0.119463 -0.125724 -0.358199 -0.366750 -0.222292 -0.225486 -0.087056 -0.500562 0.284555 0.279850 0.243317 0.243840 0.287233 0.383532 0.00000 -10.03756 -10.02840 -10.01244 -10.00840 -9.96227 -9.95809 -9.95714 -9.95135 -9.94477 -9.94231 -9.94146 -9.94124 -9.23623 -9.22091 -7.06176 -7.04903 -7.04746 -7.04743 -7.03252 -7.03230 -1.02338 -0.98546 -0.95934 -0.85998 -0.82606 -0.79211 -0.77968 -0.73628 -0.72332 -0.68751 -0.65721 -0.61170 -0.57732 -0.57466 -0.54765 -0.51102 -0.50464 -0.48558 -0.45721 -0.44163 -0.43322 -0.42926 -0.42208 -0.41370 -0.39052 -0.38785 -0.38522 -0.38327 -0.37596 -0.36389 -0.35736 -0.34101 -0.33580 -0.33328 -0.32423 -0.31315 -0.29713 -0.28316 -0.27081 -0.26191 -0.24577 -0.22406 -0.21409 -0.15916 -0.10592 -0.08472 -0.07379 -0.05144 -0.02468 -0.01727 0.02606 0.03297 0.08022 0.09691 0.10781 0.11176 0.12252 0.13480 0.14702 0.15320 0.16393 0.17378 0.18122 0.19817 0.20286 0.21856 0.22333 0.23353 0.24843 0.25384 0.26384 0.27498 0.27952 0.28645 0.29054 0.29195 0.30956 0.32185 0.33113 0.33701 0.33990 0.34251 0.35210 0.35604 0.36475 0.37511 0.38315 0.39085 0.39784 0.40614 0.41457 0.42033 0.43047 0.44035 0.45105 0.46170 0.48586 0.49092 0.50438 0.51326 0.54124 0.55167 0.55853 0.57005 0.57923 0.59459 0.59789 0.63840 0.64318 0.65832 0.66707 0.67310 0.68851 0.69372 0.70249 0.70479 0.71488 0.74014 0.75215 0.79435 0.80363 0.82588 0.84518 0.85806 0.86746 0.90116 0.92912 0.94973 0.95303 0.96931 0.99038 1.01134 1.04024 1.05390 1.06365 1.08867 1.09248 1.12405 1.13134 1.15249 1.17738 1.22856 1.28445 1.32984 1.46049 1.63588 1.65947 1.73687 5.83425 5.84277 5.84979 5.85810 5.87697 5.89419 8.68419 8.80707 22.19960 22.39876 22.45062 22.54171 22.54686 22.54895 22.61297 22.64624 22.66591 22.67289 22.71568 22.75634 41.47571 41.51944 41.54180 217.57356 217.71220 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 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-0.31516 0.11594 0.09245 -0.13825 0.11244 -0.03606 -0.34488 0.03148 -0.18181 0.13719 -0.35434 -0.03105 -0.00994 -0.01250 0.31106 0.01290 -0.05675 0.37659 -0.32292 0.05721 0.34154 -0.47008 0.38721 0.10371 0.03363 -0.14206 -0.11942 0.34406 0.01662 0.60697 -0.00717 0.07340 -0.45803 -0.73183 0.97929 1.66076 -0.48791 1.52710 -0.60696 0.40773 -1.12696 0.79600 -0.16057 -1.25453 0.16027 0.37457 0.57713 -0.33814 -0.02127 0.10682 -0.15383 0.15774 0.09079 -0.02833 0.31531 0.12837 0.03052 -0.06392 -0.13709 0.04114 -0.20091 -0.15133 -0.02781 -0.04101 0.02247 -0.02382 -0.00115 0.03593 0.00952 0.00833 -0.00546 -0.01380 -0.01072 -0.03834 -0.02755 -0.03067 0.00747 -0.00653 -0.03213 -0.00529 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 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 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 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 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 0.74386 1.22398 0.97496 1.01016 1.09881 0.91564 1.78294 1.80182 1.80205 0.22869 0.22716 0.22744 0.67321 0.91403 0.91378 0.55442 0.91131 0.93354 0.74386 1.22397 0.97516 1.00979 1.09543 0.93186 1.80272 1.78763 1.79646 0.22695 0.22840 0.22795 0.92623 0.73138 0.84128 0.93477 0.66879 0.84715 1.13227 0.85945 0.94705 0.89245 1.10504 1.10262 1.25873 0.26889 0.32811 0.49308 1.13258 0.85906 0.98436 0.86629 1.29502 1.12706 0.92571 0.37778 0.24192 0.32492 1.13258 0.85908 0.98249 0.86730 1.26690 1.13848 0.94511 0.36507 0.25558 0.33973 1.17432 0.81378 0.75342 0.46508 0.89176 0.93615 0.78849 -0.16994 -0.17450 0.21907 1.17432 0.81377 0.75131 0.48130 0.92537 0.90279 0.79006 -0.09105 -0.26990 0.21854 1.17450 0.81370 0.77497 0.39207 0.93162 0.80822 0.76401 0.05816 0.04712 0.17643 1.17425 0.81392 0.74134 0.44952 0.88271 0.89560 0.85744 -0.07440 -0.19841 0.27536 1.17459 0.81364 0.78660 0.42232 0.91170 0.88031 0.68519 0.27215 0.06627 0.17642 1.17458 0.81369 0.78331 0.43128 0.90149 0.87748 0.70219 0.19822 0.10371 0.17949 1.17438 0.81399 0.75508 0.56167 0.92736 0.94513 0.73924 0.04451 0.17233 0.22204 1.17440 0.81397 0.75734 0.56773 0.91950 0.96010 0.72525 0.07640 0.16030 0.20632 1.17444 0.81411 0.75890 0.53884 0.92376 0.93913 0.73342 0.01585 0.09002 0.22873 1.17442 0.81412 0.75712 0.54249 0.94968 0.91030 0.74208 0.15032 -0.04366 0.23160 1.17433 0.81406 0.75071 0.44390 0.89624 0.91815 0.81267 -0.11035 0.07404 0.18252 1.17456 0.81398 0.73209 0.85618 0.82842 0.79247 0.86434 0.08080 0.12214 0.21383 0.51077 0.19832 0.50906 0.19927 0.51439 0.24269 0.51413 0.24034 0.49615 0.22142 0.46496 0.17143 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 Cl Cl O O O C C C C C C C C C C C C H H H H H H 0.062196 0.000218 -0.387691 -0.134703 -0.152323 0.302368 0.303498 0.059184 0.182654 -0.189190 -0.165450 -0.355743 -0.361315 -0.217194 -0.228479 0.043728 -0.478819 0.290912 0.291667 0.242915 0.245527 0.282430 0.363610 0.00000 8.36841317e-01 -2.21851758e+00 2.25080779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1270 -5.6389 0.5721 6.0538 -97.6995 -122.5438 -111.8635 -4.1095 -1.8760 1.0565 13.0028 -11.8415 -1.1613 -4.1095 -1.8760 1.0565 262.6765 -36.2859 3.5941 66.5811 -5.3278 6.3178 55.1612 21.3692 4.8158 -0.7822 -5350.6710 -1794.5546 -223.0506 -204.3627 -72.1207 -147.7790 -23.4221 -19.2551 -29.8190 -1185.2920 -1021.3614 -311.3438 -8.7710 2.1491 -23.7285 0 -1605.5995631 8.949E-9 5.034E-5 9.6672592,-8.8038857,-0.8633735,-3.0553132,-1.3947315,0.78549 C01 [X(C12H6Cl2O3)] 0.8368413 -2.2185176 0.2250808 @ 0.000012171 0.000008336 0.000020311 -0.000041478 0.000048972 0.000011650 -0.000051655 0.000084995 -0.000084030 0.000039616 0.000049473 -0.000001110 -0.000049183 0.000095047 -0.000025217 0.000018486 -0.000021636 -0.000030619 0.000002171 0.000002465 -0.000011088 -0.000034693 -0.000118398 0.000138193 0.000029843 0.000111088 -0.000024661 -0.000074580 -0.000020856 0.000004080 0.000049093 -0.000163844 0.000086074 -0.000002222 -0.000001549 -0.000023493 0.000018846 -0.000004428 -0.000007880 -0.000007116 -0.000011757 0.000006015 -0.000001527 0.000015203 -0.000001299 -0.000063208 0.000018291 -0.000055144 -0.000023666 -0.000092063 -0.000051151 0.000004555 0.000000327 0.000006033 -0.000004151 0.000004758 0.000008815 0.000005670 0.000002437 -0.000007348 0.000003164 -0.000001355 -0.000004706 0.000029874 0.000006652 -0.000005478 0.000139990 -0.000012158 0.000052053 263.03259999999983 AuxInfo=1/0/N:14,15,12,13,16,6,7,9,17,8,10,11,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:23ClClOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3s6;s8;s4s7;s5s9s10;s6;s7;s12;s13s14;s9;s1s2s16;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000282286 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H6Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03259999999983 0 1 AuxInfo=1/0/N:14,15,12,13,16,6,7,9,17,8,10,11,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:23ClClOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3s6;s8;s4s7;s5s9s10;s6;s7;s12;s13s14;s9;s1s2s16;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24915.inp" -scrdir="/scratch/" chk=000282286-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 000282286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 16 12 12 12 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 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 3 3 0 0 0 0 0 0 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 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| 0.000216 0.000059 0.013204 0.003966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.148869e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.8366373130 198 456 198 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 23 23 23 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 0 263.03259999999983 AuxInfo=1/0/N:14,15,12,13,16,6,7,9,17,8,10,11,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:23ClClOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3s6;s8;s4s7;s5s9s10;s6;s7;s12;s13s14;s9;s1s2s16;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016097 0.000000 5.021795 3.072691 0.000000 7.525568 7.025623 5.553415 0.000000 4.991617 5.342445 4.851008 2.790715 0.000000 6.539578 4.901613 2.367375 3.687976 4.194395 0.000000 7.187057 5.898801 3.695419 2.414581 3.743941 1.426299 0.000000 5.085875 3.567337 1.378576 4.185351 3.646285 1.476883 2.519522 0.000000 4.220686 3.459337 2.461727 3.758110 2.409038 2.532123 2.967645 1.400478 0.000000 6.635269 5.905606 4.292633 1.260832 2.432140 2.527817 1.487199 2.925526 2.619838 0.000000 5.129340 4.799995 3.784931 2.435814 1.267120 2.930488 2.599531 2.485718 1.485945 1.551673 0.000000 7.515934 5.513727 2.710791 4.865882 5.610721 1.417681 2.453353 2.511448 3.808307 3.819711 4.347538 0.000000 8.600687 7.188129 4.827708 2.872075 4.930749 2.462160 1.415120 3.815156 4.382354 2.507798 3.901591 2.828610 0.000000 8.872544 6.874153 4.122052 5.099154 6.454598 2.452992 2.824846 3.805791 4.984014 4.311944 5.223128 1.411607 2.442701 0.000000 9.357464 7.613265 5.002538 4.281095 6.176083 2.842949 2.450772 4.319771 5.220417 3.806055 5.049716 2.454252 1.410003 1.415791 0.000000 2.773964 2.838646 3.089007 4.897779 2.740142 3.928470 4.432483 2.580069 1.471253 3.906457 2.463181 5.091090 5.847561 6.355475 6.678667 0.000000 1.800250 1.831467 3.353120 6.160680 3.985924 4.793697 5.516884 3.341834 2.600815 5.142172 3.750057 5.759870 6.918218 7.109154 7.613435 1.355526 0.000000 7.340898 5.135792 2.329750 5.820010 6.200395 2.169345 3.439675 2.713007 4.111358 4.694101 4.953494 1.092411 3.920991 2.182404 3.447723 5.188073 5.628897 0.000000 9.194427 7.992264 5.798208 2.530272 5.049922 3.441121 2.158785 4.676733 5.006518 2.683835 4.223261 3.923114 1.094878 3.446831 2.191691 6.430170 7.580282 5.015402 0.000000 9.668352 7.506864 4.749618 6.173993 7.527498 3.442010 3.919872 4.681676 5.944363 5.406962 6.286688 2.172162 3.435375 1.095029 2.179802 7.259994 7.912174 2.510908 4.356876 0.000000 10.446488 8.679465 6.066680 4.948258 7.098892 3.937644 3.443157 5.414460 6.292610 4.683245 6.028313 3.445323 2.176904 2.181932 1.094699 7.756123 8.703466 4.352732 2.533824 2.512699 0.000000 2.818556 3.795281 4.065760 4.861609 2.306279 4.625896 4.879263 3.420628 2.141822 4.069040 2.532691 5.881344 6.266609 7.067757 7.237027 1.100684 2.064388 6.079922 6.706898 8.022568 8.284251 0.000000 4.195980 2.206004 0.995660 6.110661 4.965772 3.255207 4.492408 2.000178 2.601614 4.864910 4.068031 3.690407 5.709259 5.101081 5.964260 2.723988 2.618739 3.243001 6.634823 5.705749 7.034933 3.750933 0.000000 C12H6Cl2O3 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 0 263.03259999999983 AuxInfo=1/0/N:14,15,12,13,16,6,7,9,17,8,10,11,1,2,3,4,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:23ClClOO1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s3s6;s8;s4s7;s5s9s10;s6;s7;s12;s13s14;s9;s1s2s16;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7166411 0.2218290 0.1748690 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= 7503 NPrTT= 38048 LenC2= 6507 LenP2D= 21358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1605.25813094712 -1603.40143501061 1.856695936509 -1604.80997844685 -1.408543436240 -1605.50870926316 -0.698730816304 -1605.51515266367 -0.006443400520 -1605.37758259330 0.137570070376 -1605.58602683067 -0.208444237369 -1605.59769235659 -0.011665525921 -1605.59927830988 -0.001585953289 -1605.59944046948 -0.000162159600 -1605.59946376399 -0.000023294516 -1605.59946628912 -0.000002525127 -1605.59955700157 -0.000090712445 -1605.59955689673 0.000000104840 -1605.59955675151 0.000000145214 -1605.59955722817 -0.000000476658 -1605.59955730313 -0.000000074955 -1605.59955730484 -0.000000001718 -1605.59955730512 -0.000000000276 -1605.59955730513 -0.000000000015 -1605.59955730517 -0.000000000031 -1605.59955731 21 1.599833738210e+03 -6.413575126045e+03 1.894305193217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 939524096 MDV= 745310642 LenX= 745310642 LenY= 745270997 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= 19701 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021898. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.23D-14 1.39D-09 XBig12= 8.75D+02 1.76D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.23D-14 1.39D-09 XBig12= 2.33D+02 2.88D+00. 69 vectors produced by pass 2 Test12= 1.23D-14 1.39D-09 XBig12= 1.04D+00 2.10D-01. 69 vectors produced by pass 3 Test12= 1.23D-14 1.39D-09 XBig12= 1.71D-03 5.71D-03. 65 vectors produced by pass 4 Test12= 1.23D-14 1.39D-09 XBig12= 8.68D-07 9.14D-05. 20 vectors produced by pass 5 Test12= 1.23D-14 1.39D-09 XBig12= 1.05D-10 9.36D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.39D-09 XBig12= 1.68D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 364 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.154 22.564 186.837 -3.705 1.733 68.285 524.866 79.448 521.593 -5.442 18.679 112.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.500S 2018-04-25T02:02:33.000+02:00 -100.75738 -100.74221 -18.83833 -18.78382 -18.77600 -10.03756 -10.02839 -10.01244 -10.00840 -9.96227 -9.95808 -9.95714 -9.95135 -9.94477 -9.94231 -9.94146 -9.94125 -9.23622 -9.22091 -7.06175 -7.04902 -7.04745 -7.04743 -7.03252 -7.03230 -1.02338 -0.98546 -0.95934 -0.85998 -0.82607 -0.79211 -0.77968 -0.73628 -0.72332 -0.68751 -0.65721 -0.61170 -0.57732 -0.57466 -0.54765 -0.51102 -0.50464 -0.48558 -0.45721 -0.44163 -0.43322 -0.42925 -0.42207 -0.41370 -0.39052 -0.38784 -0.38522 -0.38327 -0.37596 -0.36389 -0.35736 -0.34101 -0.33580 -0.33329 -0.32423 -0.31314 -0.29713 -0.28316 -0.27081 -0.26190 -0.24577 -0.22406 -0.21410 -0.15916 -0.10592 -0.08472 -0.07379 -0.05144 -0.02468 -0.01727 0.02607 0.03298 0.08021 0.09692 0.10782 0.11176 0.12252 0.13480 0.14702 0.15319 0.16394 0.17378 0.18122 0.19817 0.20286 0.21856 0.22337 0.23353 0.24844 0.25385 0.26385 0.27497 0.27953 0.28645 0.29055 0.29194 0.30955 0.32184 0.33114 0.33701 0.33990 0.34251 0.35210 0.35605 0.36475 0.37510 0.38315 0.39085 0.39783 0.40614 0.41457 0.42033 0.43047 0.44034 0.45105 0.46170 0.48586 0.49092 0.50437 0.51325 0.54124 0.55166 0.55853 0.57005 0.57923 0.59459 0.59789 0.63841 0.64318 0.65832 0.66707 0.67310 0.68851 0.69372 0.70248 0.70478 0.71487 0.74013 0.75214 0.79437 0.80363 0.82587 0.84518 0.85806 0.86743 0.90116 0.92912 0.94973 0.95304 0.96933 0.99039 1.01135 1.04023 1.05389 1.06365 1.08869 1.09247 1.12406 1.13133 1.15250 1.17739 1.22856 1.28446 1.32984 1.46050 1.63590 1.65944 1.73687 5.83428 5.84281 5.84980 5.85811 5.87697 5.89419 8.68421 8.80708 22.19960 22.39876 22.45062 22.54171 22.54686 22.54895 22.61297 22.64624 22.66591 22.67289 22.71569 22.75634 41.47571 41.51943 41.54180 217.57357 217.71221 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 Cl Cl O O O C C C C C C C C C C C C H H H H H H 0.062194 0.000208 -0.387691 -0.134696 -0.152296 0.302382 0.303431 0.059230 0.182723 -0.189203 -0.165547 -0.355701 -0.361331 -0.217203 -0.228473 0.043710 -0.478815 0.290911 0.291676 0.242922 0.245519 0.282446 0.363606 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 O O C C C C C C C C C C C C 0.062194 0.000208 -0.024085 -0.134696 -0.152296 0.302382 0.303431 0.059230 0.182723 -0.189203 -0.165547 -0.064791 -0.069655 0.025718 0.017046 0.326155 -0.478815 0.00000 -7.19027803e-01 -2.24741250e+00 -3.23893289e-01 2.74154405e+02 2.25637490e+01 1.86836697e+02 -3.70511312e+00 1.73318847e+00 6.82853874e+01 -4.7152 -1.3442 -0.0012 0.0005 0.0019 4.3610 29.1499 39.8287 49.2979 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 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