Gaussian 09 GINC-KIMIK2031 CBGUSER 000042839 EM64L-G09RevD.01 12-May-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 337.39279999999985 0 1 AuxInfo=1/0/N:12,16,14,8,17,18,15,13,10,7,11,9,4,5,3,2,1,6/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/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s8;s2s9;s10;s3s11;s13s15;s4s12;s5s14s17;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10653.inp" -scrdir="/scratch/" chk=000042839.chk nprocshared=4 mem=7GB #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 000042839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 6 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 16 17 11 13 15 17 18 9 10 8 9 11 10 12 13 14 15 17 19 16 18 20 16 21 18 1.7095 1.7132 1.731 1.7322 1.7322 1.362 1.3621 1.4256 1.3914 1.407 1.3914 1.4071 1.3938 1.3938 1.4014 1.4014 1.0848 1.3978 1.398 1.0844 1.3968 1.0892 1.3966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 9 7 7 10 6 6 7 6 6 8 1 1 7 8 8 17 2 2 9 10 10 18 3 3 11 13 13 15 4 4 12 5 5 14 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 7 15 15 17 19 19 9 16 16 18 20 20 11 16 16 15 21 21 12 18 18 14 17 17 107.1705 105.9916 135.6269 118.3816 105.9897 135.6314 118.3788 110.4229 125.4608 124.1164 110.4254 125.4508 124.1238 117.7989 123.4013 118.7998 118.7941 121.3385 119.8674 122.1725 121.3521 116.4754 116.4686 121.0394 122.492 121.4139 117.5713 121.0147 121.2121 119.0845 119.7034 117.1586 121.8188 121.0226 116.9878 121.8002 121.212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 1 1 7 7 8 8 19 19 2 2 9 9 10 10 20 20 3 3 11 11 4 4 12 12 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 1 15 1 15 6 14 6 14 17 19 17 19 2 16 2 16 18 20 18 20 3 16 3 16 4 18 4 18 15 21 15 21 5 17 5 17 13 21 13 21 5 14 5 14 -0.0102 -179.9991 0.0115 -179.9879 0.002 -179.99 179.9944 0.0024 0.005 179.9941 -179.9889 0.0001 0.0094 179.9896 -179.9989 -0.0187 -0.0083 179.991 179.9853 -0.0153 179.9915 0.0133 0.0003 -179.978 -0.0664 179.9962 179.9462 0.0087 -179.9903 0.0099 0.0105 -179.9894 -0.0057 -179.9924 -179.9847 0.0286 -179.9469 0.0189 0.0317 179.9975 -179.9368 0.0427 0.0012 179.9807 -179.9944 0.0095 0.0055 -179.9907 179.9929 0.0135 -0.0199 -179.9993 -0.056 179.9399 179.9798 -0.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 9045 NPrTT= 43747 LenC2= 7333 LenP2D= 22931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01923 0.01997 0.02026 0.02031 0.02040 0.02065 0.02076 0.02098 0.02100 0.02124 0.02124 0.02125 0.02127 0.02146 0.02147 0.02171 0.02172 0.02189 0.15882 0.16002 0.16008 0.19339 0.23179 0.24032 0.24439 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25162 0.25406 0.27468 0.32283 0.32357 0.33412 0.34584 0.34944 0.35438 0.35526 0.38520 0.40019 0.41708 0.41817 0.42181 0.44363 0.45277 0.45440 0.45839 0.46180 0.46413 0.46487 0.48006 0.51181 0.53014 RFO step: Lambda=-9.55035534D-05 EMin= 1.92323830D-02 1 2 3 0.00195172 0.00000791 0.00000000 0.00000414 0.00000216 0.00000216 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 D51 D52 D53 D54 D55 D56 3.39975 3.39102 3.41129 3.41354 3.40919 2.66079 2.66881 2.76304 2.70135 2.67109 2.70020 2.66897 2.64998 2.64012 2.67101 2.66255 2.06448 2.66124 2.66604 2.06469 2.67951 2.06712 2.69285 1.83702 1.84636 2.36048 2.07634 1.84739 2.36342 2.07238 1.94822 2.19317 2.14179 1.94578 2.17721 2.16020 2.09325 2.12086 2.06907 2.06849 2.12302 2.09167 2.11628 2.11248 2.05442 2.03473 2.12917 2.11929 2.10808 2.05447 2.12063 2.10411 2.09453 2.08454 2.06415 2.10196 2.11707 2.06165 2.10804 2.11350 0.00003 -3.14158 -0.00003 -3.14156 0.00000 -3.14157 3.14156 0.00000 -0.00002 -3.14159 -3.14158 0.00003 0.00003 -3.14142 3.14159 0.00014 0.00002 3.14155 3.14159 -0.00006 -3.14157 -0.00009 0.00006 3.14153 0.00016 3.14148 -3.14145 -0.00013 3.14154 0.00003 0.00002 -3.14150 0.00004 3.14154 3.14148 -0.00020 3.14143 -0.00001 -0.00005 -3.14149 3.14139 -0.00011 0.00007 -3.14143 -3.14144 0.00003 0.00008 3.14154 -3.14159 -0.00009 0.00010 -3.14159 0.00000 -3.14147 3.14143 -0.00003 0.00179 0.00222 0.00080 0.00082 0.00044 0.00036 0.00190 -0.00065 -0.00093 -0.00065 -0.00217 0.00037 -0.00176 0.00001 -0.00182 -0.00046 -0.00059 -0.00053 -0.00028 -0.00050 -0.00079 -0.00064 -0.00190 -0.00085 0.00020 0.00052 -0.00072 0.00054 -0.00042 -0.00012 0.00010 0.00025 -0.00035 0.00000 -0.00054 0.00053 -0.00012 -0.00073 0.00086 -0.00037 0.00003 0.00034 -0.00071 -0.00065 0.00136 -0.00058 0.00041 0.00017 -0.00006 -0.00011 0.00017 -0.00132 0.00061 0.00071 -0.00056 0.00027 0.00029 -0.00061 0.00037 0.00024 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 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00767 0.00735 0.00647 0.00635 0.00599 0.00377 0.00465 0.00121 0.00081 -0.00218 0.00087 -0.00083 -0.00036 -0.00056 0.00022 -0.00077 0.00061 -0.00025 -0.00039 0.00048 -0.00031 0.00023 0.00034 -0.00196 0.00072 -0.00041 -0.00031 0.00001 -0.00078 0.00077 0.00053 0.00109 -0.00162 0.00071 -0.00090 0.00020 -0.00028 -0.00072 0.00101 -0.00122 0.00051 0.00072 -0.00151 -0.00139 0.00291 -0.00090 0.00184 -0.00095 0.00041 -0.00114 0.00073 -0.00272 0.00239 0.00033 0.00052 -0.00135 0.00083 0.00049 -0.00082 0.00032 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00005 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00005 0.00014 0.00000 0.00011 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00007 -0.00011 -0.00004 -0.00006 0.00001 -0.00014 -0.00009 0.00000 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00005 0.00000 0.00011 0.00012 0.00003 0.00005 0.00195 0.00350 -0.00049 -0.00030 -0.00142 -0.00096 0.00176 -0.00223 -0.00213 0.00022 -0.00512 0.00177 -0.00379 0.00059 -0.00445 -0.00032 -0.00220 -0.00073 0.00000 -0.00178 -0.00103 -0.00216 -0.00422 -0.00145 -0.00052 0.00324 -0.00272 0.00148 -0.00085 -0.00064 0.00060 0.00026 -0.00086 -0.00012 -0.00200 0.00213 0.00034 -0.00320 0.00287 -0.00102 -0.00048 0.00150 -0.00238 -0.00206 0.00444 -0.00212 0.00106 0.00106 -0.00092 0.00035 0.00057 -0.00429 0.00112 0.00317 -0.00271 0.00196 0.00076 -0.00296 0.00206 0.00089 -0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00026 0.00004 -0.00024 -0.00003 0.00005 -0.00001 0.00007 -0.00006 0.00012 -0.00008 0.00010 -0.00024 0.00018 -0.00021 0.00021 0.00009 -0.00004 0.00000 -0.00013 -0.00011 0.00003 0.00018 0.00032 0.00028 0.00004 0.00011 -0.00014 0.00028 0.00017 -0.00013 -0.00025 -0.00023 -0.00004 -0.00011 0.00008 0.00000 0.00012 -0.00013 -0.00002 -0.00003 -0.00023 0.00022 0.00003 0.00963 0.01085 0.00598 0.00604 0.00457 0.00282 0.00642 -0.00102 -0.00132 -0.00196 -0.00425 0.00094 -0.00415 0.00003 -0.00423 -0.00110 -0.00160 -0.00098 -0.00038 -0.00129 -0.00134 -0.00193 -0.00389 -0.00340 0.00019 0.00284 -0.00303 0.00149 -0.00162 0.00013 0.00114 0.00135 -0.00249 0.00058 -0.00291 0.00232 0.00006 -0.00392 0.00387 -0.00224 0.00003 0.00222 -0.00390 -0.00345 0.00735 -0.00301 0.00290 0.00011 -0.00051 -0.00079 0.00130 -0.00700 0.00350 0.00350 -0.00220 0.00061 0.00159 -0.00246 0.00125 0.00122 -0.00002 -0.00001 0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00023 0.00004 -0.00019 -0.00001 0.00007 0.00001 0.00009 -0.00004 0.00008 -0.00007 0.00005 -0.00010 0.00018 -0.00009 0.00019 0.00006 -0.00005 -0.00002 -0.00014 -0.00010 0.00001 0.00014 0.00025 0.00017 0.00000 0.00005 -0.00012 0.00015 0.00008 -0.00013 -0.00020 -0.00023 -0.00006 -0.00012 0.00006 0.00002 0.00008 -0.00009 -0.00002 0.00008 -0.00010 0.00025 0.00007 3.40938 3.40187 3.41727 3.41958 3.41376 2.66361 2.67523 2.76202 2.70003 2.66913 2.69595 2.66991 2.64583 2.64015 2.66678 2.66145 2.06289 2.66027 2.66565 2.06339 2.67818 2.06518 2.68897 1.83362 1.84656 2.36332 2.07331 1.84888 2.36180 2.07251 1.94936 2.19452 2.13931 1.94636 2.17430 2.16252 2.09331 2.11694 2.07294 2.06624 2.12305 2.09389 2.11238 2.10903 2.06177 2.03172 2.13207 2.11940 2.10757 2.05368 2.12193 2.09712 2.09803 2.08803 2.06196 2.10257 2.11866 2.05918 2.10928 2.11472 0.00001 -3.14159 -0.00001 3.14156 0.00000 3.14159 3.14159 -0.00001 -0.00001 -3.14159 3.14159 0.00000 0.00004 3.14154 -3.14156 -0.00005 0.00001 -3.14157 -3.14158 0.00003 3.14158 -0.00001 -0.00002 3.14158 0.00006 -3.14153 -3.14154 0.00005 -3.14158 -0.00002 0.00000 3.14155 -0.00005 3.14155 -3.14156 0.00004 -3.14159 -0.00002 0.00000 3.14157 3.14154 -0.00003 -0.00006 3.14156 3.14151 -0.00003 -0.00004 -3.14158 -3.14157 0.00000 0.00001 3.14158 0.00007 -3.14157 -3.14150 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002221 0.000613 0.009517 0.001951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.920385e-05 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 4 5 6 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 16 17 11 13 15 17 18 9 10 8 9 11 10 12 13 14 15 17 19 16 18 20 16 21 18 1.7991 1.7945 1.8052 1.8064 1.8041 1.408 1.4123 1.4621 1.4295 1.4135 1.4289 1.4124 1.4023 1.3971 1.4134 1.409 1.0925 1.4083 1.4108 1.0926 1.4179 1.0939 1.425 -DE/DX = 0.0018|-DE/DX = 0.0022|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0019|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = -0.0022|-DE/DX = 0.0004|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = -0.0018|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0019 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 9 8 8 9 7 7 10 6 6 7 6 6 8 1 1 7 8 8 17 2 2 9 10 10 18 3 3 11 13 13 15 4 4 12 5 5 14 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 7 15 15 17 19 19 9 16 16 18 20 20 11 16 16 15 21 21 12 18 18 14 17 17 105.2536 105.7887 135.2458 118.9655 105.8477 135.4137 118.7386 111.625 125.6592 122.7157 111.485 124.7449 123.7701 119.9346 121.5162 118.5492 118.5157 121.6402 119.8441 121.2539 121.0365 117.7096 116.5816 121.9922 121.4262 120.7842 117.7126 121.5032 120.5568 120.0079 119.4352 118.2672 120.4335 121.2993 118.1237 120.7817 121.0947 -DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0014|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0013|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 1 1 7 7 8 8 19 19 2 2 9 9 10 10 20 20 3 3 11 11 4 4 12 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 1 15 1 15 6 14 6 14 17 19 17 19 2 16 2 16 18 20 18 20 3 16 3 16 4 18 4 18 15 21 15 21 5 17 5 17 13 21 13 21 5 14 5 0.0016 -179.9994 -0.0017 180.0018 -0.0002 180.0015 179.9981 -0.0003 -0.0009 -179.9999 180.0005 0.0015 0.0015 180.0101 -180.0004 0.0082 0.0012 -180.0022 -180.0001 -0.0035 180.0014 -0.0052 0.0032 179.9966 0.0093 -180.0066 -179.9918 -0.0077 -180.0028 0.0016 0.0011 180.0055 0.0025 179.997 -180.0063 -0.0117 -180.0096 -0.0007 -0.003 180.0058 179.9883 -0.0064 0.0042 180.0094 180.0089 0.0016 0.0045 -180.0027 -179.9998 -0.005 0.0055 180.0003 -0.0002 -179.9928 -180.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.39279999999985 AuxInfo=1/0/N:12,16,14,8,17,18,15,13,10,7,11,9,4,5,3,2,1,6/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/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s8;s2s9;s10;s3s11;s13s15;s4s12;s5s14s17;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264945 0.000000 3.245170 5.381840 0.000000 5.551785 8.834458 8.614949 0.000000 7.407961 8.173152 9.880978 3.222701 0.000000 4.924898 3.114942 5.828051 5.825675 5.123622 0.000000 2.673173 4.037013 4.029290 5.299825 5.910829 2.261386 0.000000 3.264263 4.938168 5.351786 3.991589 4.530995 2.261425 1.425617 0.000000 3.962378 2.724127 4.473586 6.222476 6.149504 1.362026 1.391444 2.249774 0.000000 4.593101 4.456262 6.252223 4.475141 3.957341 1.362112 2.249684 1.391365 2.192226 0.000000 1.709544 4.556463 2.736676 6.040464 7.146657 3.570817 1.407027 2.622922 2.403557 3.648501 0.000000 3.374142 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97468 1.00904 1.09428 0.91273 1.80190 1.78472 1.80216 0.22654 0.22811 0.22733 0.92203 0.70176 0.91652 0.87713 0.53933 0.94246 0.74382 1.22403 0.97465 1.00932 1.09450 0.91496 1.80255 1.78353 1.80248 0.22667 0.22824 0.22735 0.92857 0.68633 0.92003 0.89759 0.52615 0.94773 0.74382 1.22403 0.97464 1.00953 1.09206 0.92253 1.79132 1.79463 1.80254 0.22777 0.22737 0.22747 0.78382 0.82696 0.91942 0.68890 0.74920 0.95725 0.74382 1.22403 0.97462 1.00953 1.09187 0.92064 1.79389 1.79212 1.80251 0.22745 0.22772 0.22749 0.81742 0.79382 0.91882 0.73382 0.70642 0.95818 0.74383 1.22402 0.97464 1.00954 1.09303 0.91792 1.78449 1.80166 1.80229 0.22823 0.22687 0.22749 0.69761 0.91604 0.91624 0.55140 0.88560 0.95366 1.13222 0.85938 0.94865 0.87670 0.99504 1.22315 1.26156 0.13817 0.32663 0.44172 1.17417 0.81376 0.75063 0.36283 0.92519 0.91525 0.84197 -0.13870 -0.26260 0.21787 1.17418 0.81378 0.75228 0.38495 0.91803 0.92785 0.83452 -0.13580 -0.13038 0.22798 1.17425 0.81372 0.76945 0.24591 0.85991 0.87734 0.87246 -0.17678 -0.00024 0.18156 1.17429 0.81375 0.77302 0.28593 0.86919 0.87803 0.85314 -0.07912 0.04968 0.19416 1.17425 0.81385 0.73106 0.73625 0.93652 0.81563 0.87170 0.07050 -0.01167 0.24585 1.17432 0.81396 0.74875 0.55054 0.89563 0.96461 0.77185 -0.00245 0.20592 0.20992 1.17424 0.81396 0.73311 0.72633 0.94066 0.82740 0.86694 0.12587 -0.04480 0.25779 1.17426 0.81408 0.74453 0.54469 0.90052 0.95480 0.80455 0.02007 0.15317 0.21852 1.17430 0.81391 0.73896 0.65453 0.85895 0.88654 0.86637 -0.07959 0.01735 0.24684 1.17431 0.81401 0.74878 0.51774 0.95222 0.89328 0.79453 0.14560 -0.05052 0.21002 1.17431 0.81392 0.73978 0.65241 0.88349 0.86467 0.86316 0.02804 -0.11938 0.24920 1.17433 0.81392 0.74333 0.65191 0.81876 0.93422 0.85138 -0.03233 -0.08571 0.24503 0.51120 0.19877 0.50946 0.19951 0.50866 0.21249 -1.0162 -0.5877 -0.0002 1.1739 -139.7074 -136.5639 -137.0048 -0.2039 0.0007 0.0023 -1.9487 1.1948 0.7539 -0.2039 0.0007 0.0023 -70.2123 -57.7483 0.0132 12.6642 -44.3060 0.0082 -4.5171 -20.9520 -0.0026 -0.0021 -7706.5571 -2696.5372 -145.7602 15.8236 -0.1057 -7.4898 -0.0046 -0.1129 -0.0403 -1733.2979 -1331.4473 -492.5365 0.0154 -0.0065 -0.5441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:12,16,14,8,17,18,15,13,10,7,11,9,4,5,3,2,1,6/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/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s8;s2s9;s10;s3s11;s13s15;s4s12;s5s14s17;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.465975 0.000000 3.277832 5.542273 0.000000 5.708769 9.044336 8.785348 0.000000 7.607334 8.374301 10.083117 3.263261 0.000000 5.126028 3.178178 5.986416 5.981367 5.253872 0.000000 2.787920 4.139642 4.107927 5.424338 6.044408 2.347240 0.000000 3.391161 5.062951 5.458752 4.081170 4.627681 2.348279 1.462137 0.000000 4.112881 2.792432 4.585476 6.366846 6.290716 1.408028 1.429495 2.306232 0.000000 4.756496 4.563924 6.390027 4.578428 4.049615 1.412272 2.306644 1.428884 2.241290 0.000000 1.799070 4.666921 2.805039 6.161230 7.278840 3.662283 1.413479 2.659141 2.449168 3.711204 0.000000 3.479611 6.475266 6.210189 2.767448 4.131749 3.661580 2.659707 1.412357 3.710119 2.444815 3.471770 0.000000 4.671555 1.794450 4.091643 7.737011 7.646777 2.500226 2.485314 3.657200 1.402310 3.606147 2.872489 5.032877 0.000000 5.871886 5.624965 7.762190 4.130949 2.764870 2.489052 3.657732 2.492566 3.596258 1.397091 5.035447 2.885584 4.912186 0.000000 2.809447 4.115662 1.805179 7.561521 8.473874 4.181238 2.430093 3.864904 2.781275 4.645389 1.413440 4.842362 2.454410 6.034276 0.000000 4.135217 2.794478 2.765840 8.249965 8.637351 3.741465 2.830086 4.254547 2.405463 4.610578 2.470405 5.482645 1.408270 5.989568 1.417938 0.000000 4.862155 7.261851 7.603935 1.806366 2.813639 4.176193 3.860248 2.424857 4.638369 2.772063 4.837581 1.408961 6.030099 2.469319 6.173748 6.676847 0.000000 5.890953 6.905180 8.279932 2.810924 1.804066 3.727494 4.246268 2.823616 4.595899 2.388763 5.476322 2.470201 5.982791 1.410805 6.673961 6.890541 1.424997 0.000000 2.848774 7.103666 5.916534 2.880848 4.983979 4.540003 3.028309 2.192508 4.312812 3.450726 3.396954 1.092478 5.511618 3.977834 4.810051 5.699935 2.170410 3.455424 0.000000 6.875498 5.660196 8.529605 4.999877 2.906508 2.790647 4.481936 3.484955 4.114944 2.182438 5.891273 3.978162 5.289284 1.092586 6.754429 6.509344 3.465904 2.188953 5.070418 0.000000 4.984609 2.940390 2.868543 9.341466 9.682975 4.657903 3.923719 5.346254 3.404271 5.639610 3.451691 6.574018 2.172697 6.999931 2.175221 1.093871 7.769560 7.953173 6.761490 7.447976 0.000000 0.4049404 0.1470364 0.1078686 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= 206 206 206 206 206 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 9045 NPrTT= 43747 LenC2= 7283 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 206 206 206 206 206 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.21944854376 -2833.25722708595 -0.037778542192 -2833.38972061929 -0.132493533338 -2833.39302215207 -0.003301532778 -2833.44997043180 -0.056948279728 -2833.45149063813 -0.001520206332 -2833.45186426255 -0.000373624417 -2833.45188491345 -0.000020650903 -2833.45188686178 -0.000001948330 -2833.45186542430 0.000021437486 -2833.45186569189 -0.000000267597 -2833.45186528035 0.000000411540 -2833.45186589740 -0.000000617048 -2833.45186591602 -0.000000018617 -2833.45186591661 -0.000000000589 -2833.45186591665 -0.000000000046 -2833.45186591671 -0.000000000057 -2833.45186591671 0.000000000005 -2833.45186592 18 2.825998516939e+03 -1.037466264453e+04 2.881396526817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 939524096 MDV= 610349839 LenX= 610349839 LenY= 610298322 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.99816317e-01 -2.31229715e-01 -7.67612623e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.007977189 0.047677230 -0.000008667 -0.009548695 -0.040986636 0.000009861 -0.026064593 0.026341550 -0.000009236 0.028023515 0.024609472 0.000000063 0.035441779 -0.008652322 -0.000003127 -0.001342605 -0.051973196 -0.000010274 -0.020533700 0.021089644 0.000021300 0.016686387 0.028397911 -0.000014908 -0.020849158 -0.008747201 0.000034941 0.029252754 -0.006420095 -0.000002797 -0.001602024 -0.030331645 -0.000030445 -0.004276040 0.001246415 0.000012853 0.007026209 0.032094168 -0.000041653 -0.010401076 -0.003324115 -0.000004147 0.019335605 -0.008096251 0.000047824 -0.007777192 -0.013074441 -0.000010089 -0.025090851 0.000484611 0.000006673 -0.015741224 -0.010129536 0.000005482 -0.000261917 0.004323451 -0.000002948 0.002806202 -0.004502805 -0.000001015 -0.003060565 -0.000026210 0.000000309 0.051973196 0.016956432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2833.47438853804 -2833.47517622188 -0.000787683844 -2833.47503005136 0.000146170523 -2833.47540017839 -0.000370127030 -2833.47541078975 -0.000010611358 -2833.47541296753 -0.000002177781 -2833.47555557617 -0.000142608644 -2833.47555585184 -0.000000275662 -2833.47555531699 0.000000534850 -2833.47555605146 -0.000000734478 -2833.47555606497 -0.000000013510 -2833.47555606558 -0.000000000607 -2833.47555606568 -0.000000000100 -2833.47555606565 0.000000000031 -2833.47555607 14 2.824551816439e+03 -1.029055589064e+04 2.840193592671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 939524096 MDV= 610349839 LenX= 610349839 LenY= 610298322 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739965 -100.735526 -100.731767 -100.729348 -100.725598 -18.864251 -10.013643 -10.010178 -10.006857 -10.006640 -10.006410 -10.005192 -9.999816 -9.974355 -9.965729 -9.961512 -9.956641 -9.955489 -9.218883 -9.214363 -9.210682 -9.208266 -9.204549 -7.045018 -7.040723 -7.036973 -7.034495 -7.030794 -7.030793 -7.030207 -7.026163 -7.025565 -7.022495 -7.021967 -7.020219 -7.019477 -7.016405 -7.015836 -1.057896 -0.867640 -0.856812 -0.832550 -0.810235 -0.800611 -0.797148 -0.782341 -0.740508 -0.712606 -0.696606 -0.684225 -0.623766 -0.596671 -0.585349 -0.558367 -0.515332 -0.507233 -0.488271 -0.457321 -0.449986 -0.449444 -0.441441 -0.436852 -0.428537 -0.402968 -0.395846 -0.393495 -0.385102 -0.380520 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1.067280 1.089851 1.104884 1.143422 1.148612 1.175154 1.203752 1.216376 1.298374 1.328255 1.368379 1.741804 5.830282 5.834865 5.837576 5.845148 5.848772 5.865770 5.870575 5.872371 5.875969 5.878336 5.883126 5.895610 5.900741 5.938561 5.961269 8.707635 8.772662 8.835915 8.892483 8.899650 22.186024 22.383982 22.482270 22.489062 22.527020 22.564439 22.592456 22.637702 22.658459 22.678885 22.737899 22.771446 41.502653 217.601421 217.675528 217.745591 217.807029 217.816582 137.016802 137.016851 137.016844 137.016842 137.016840 29.115441 15.952715 15.955192 15.953045 15.955237 15.955930 15.956411 15.956023 15.951990 15.952180 15.954290 15.953582 15.953968 21.398322 21.398388 21.398259 21.398251 21.398215 20.478734 20.478531 20.478544 20.478601 20.497924 20.478550 20.498052 20.498113 20.498490 20.498003 20.498197 20.497819 20.498293 20.497897 20.498156 2.476066 1.904584 1.899958 2.430897 2.505379 2.703220 2.492052 2.439478 2.164836 2.193192 2.116081 2.307952 1.775045 2.029685 1.602672 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2.738793 3.053422 2.932637 2.932295 2.833072 2.840681 2.923493 2.931645 2.946268 2.949774 3.029468 3.233788 3.073059 3.120659 3.310706 3.589691 3.560591 3.712364 3.653247 3.322378 2.998615 3.368825 3.225994 5.478348 16.518272 16.525206 16.518561 16.523011 16.515730 16.513865 16.572369 16.514368 16.564669 16.553576 16.563186 16.567517 16.576557 16.514235 16.504064 34.826500 34.859288 34.891828 34.914891 34.926638 57.409286 57.405355 57.409431 57.407416 57.411001 57.404425 57.398333 57.398835 57.397490 57.398423 57.387047 57.382250 105.841344 561.832754 561.914810 561.995543 562.053914 562.074117 2.824551816439D+03 PT687.500S 2017-05-12T07:41:54.000+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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.071423 0.061500 0.036759 0.035828 0.045436 -0.203222 0.399623 0.232621 0.382425 0.187927 -0.383945 -0.333045 -0.421494 -0.329189 -0.178163 -0.199969 -0.149584 -0.114837 0.290030 0.291029 0.278847 0.00000 -18.86425 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73997 -100.73553 -100.73177 -100.72935 -100.72560 -18.86425 -10.01364 -10.01018 -10.00686 -10.00664 -10.00641 -10.00519 -9.99982 -9.97435 -9.96573 -9.96151 -9.95664 -9.95549 -9.21888 -9.21436 -9.21068 -9.20827 -9.20455 -7.04502 -7.04072 -7.03697 -7.03449 -7.03079 -7.03079 -7.03021 -7.02616 -7.02556 -7.02250 -7.02197 -7.02022 -7.01948 -7.01640 -7.01584 -1.05790 -0.86764 -0.85681 -0.83255 -0.81023 -0.80061 -0.79715 -0.78234 -0.74051 -0.71261 -0.69661 -0.68423 -0.62377 -0.59667 -0.58535 -0.55837 -0.51533 -0.50723 -0.48827 -0.45732 -0.44999 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225 226 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97506 1.00926 1.09638 0.91810 1.80217 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0.81380 0.77013 0.34409 0.85479 0.85670 0.84358 -0.07848 0.03815 0.20299 1.17437 0.81388 0.72661 0.78418 0.92169 0.78245 0.85958 0.05360 -0.02040 0.24324 1.17434 0.81399 0.74944 0.55957 0.88960 0.96276 0.77079 0.01160 0.19591 0.21070 1.17436 0.81397 0.73001 0.76360 0.92569 0.79576 0.85535 0.07289 -0.04022 0.25511 1.17429 0.81409 0.74574 0.55438 0.89495 0.95289 0.79933 0.02986 0.14226 0.22038 1.17442 0.81394 0.73746 0.68641 0.83818 0.86169 0.85272 -0.09066 0.01073 0.24851 1.17435 0.81405 0.75027 0.53313 0.95244 0.88033 0.78904 0.15085 -0.03171 0.21415 1.17443 0.81395 0.73807 0.68473 0.86070 0.83971 0.85010 0.00935 -0.11405 0.25003 1.17445 0.81396 0.74093 0.68438 0.78844 0.91607 0.83910 -0.01817 -0.10293 0.24666 0.50622 0.20173 0.50475 0.20443 0.50479 0.21243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.029024 0.020252 0.007198 0.003548 0.015760 -0.228000 0.411053 0.243647 0.354792 0.179861 -0.339206 -0.338694 -0.346532 -0.328164 -0.133400 -0.226888 -0.107002 -0.082898 0.292050 0.290817 0.282782 0.00000 -4.28191186e-01 -2.52692382e-01 1.40875002e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0884 -0.6423 0.0000 1.2637 -141.0341 -137.7819 -138.1212 -0.5019 -0.0007 -0.0004 -2.0550 1.1972 0.8578 -0.5019 -0.0007 -0.0004 -76.7570 -59.7954 -0.0057 15.0157 -47.4631 -0.0019 -4.6063 -22.0358 -0.0011 0.0009 -8022.6743 -2849.4356 -147.7762 15.0421 0.0239 -11.8580 0.0001 0.0495 0.0073 -1814.0878 -1389.5815 -521.5727 -0.0032 0.0079 -0.3364 0 -2833.4755561 9.893E-9 0.001475 -1.5278693,0.8900832,0.6377861,-0.3731458,-0.0005287,-0.0002837 C01 [X(C12H3Cl5O1)] -0.4281912 -0.2526924 0.0000141 @ 0.000291713 0.001778201 -0.000000884 -0.000541243 -0.002153756 -0.000005149 -0.000600538 0.000534747 0.000000357 0.000415297 0.000751288 0.000003654 0.000342262 -0.000405972 0.000003497 -0.001076329 -0.001986472 0.000001905 0.000691331 0.000566891 -0.000003231 -0.000576292 -0.003113815 0.000005137 -0.001427872 -0.000109731 -0.000007032 0.001271893 0.004509107 -0.000002807 -0.002016290 -0.003827692 0.000013929 0.000715505 0.001483535 -0.000005340 0.002621947 0.005052582 0.000016624 0.000397204 -0.001479746 -0.000000956 0.002835234 -0.000513668 -0.000014683 -0.001954847 -0.000547509 0.000003410 -0.000618917 -0.003035991 -0.000006461 -0.001374785 0.002486466 -0.000003880 -0.000018386 -0.000609402 0.000002451 -0.000009928 0.000507621 0.000001472 0.000633042 0.000113316 -0.000002013 337.39279999999985 AuxInfo=1/0/N:12,16,14,8,17,18,15,13,10,7,11,9,4,5,3,2,1,6/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/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s8;s2s9;s10;s3s11;s13s15;s4s12;s5s14s17;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000042839 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H3Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.39279999999985 0 1 AuxInfo=1/0/N:12,16,14,8,17,18,15,13,10,7,11,9,4,5,3,2,1,6/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/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s8;s2s9;s10;s3s11;s13s15;s4s12;s5s14s17;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10985.inp" -scrdir="/scratch/" chk=000042839-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 000042839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.005053 0.001475 0.012827 0.002995 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.018694e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.3349833844 226 504 226 84 84 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 21 21 21 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 0 337.39279999999985 AuxInfo=1/0/N:12,16,14,8,17,18,15,13,10,7,11,9,4,5,3,2,1,6/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/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s8;s2s9;s10;s3s11;s13s15;s4s12;s5s14s17;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.465974 0.000000 3.277832 5.542273 0.000000 5.708769 9.044336 8.785348 0.000000 7.607334 8.374301 10.083117 3.263260 0.000000 5.126027 3.178177 5.986416 5.981366 5.253872 0.000000 2.787919 4.139642 4.107926 5.424338 6.044408 2.347241 0.000000 3.391160 5.062951 5.458752 4.081170 4.627681 2.348280 1.462137 0.000000 4.112880 2.792432 4.585475 6.366845 6.290716 1.408029 1.429495 2.306232 0.000000 4.756495 4.563924 6.390026 4.578428 4.049616 1.412272 2.306644 1.428884 2.241290 0.000000 1.799071 4.666920 2.805039 6.161230 7.278840 3.662283 1.413478 2.659141 2.449168 3.711204 0.000000 3.479611 6.475265 6.210189 2.767448 4.131749 3.661580 2.659708 1.412357 3.710119 2.444815 3.471771 0.000000 4.671555 1.794450 4.091643 7.737011 7.646777 2.500226 2.485314 3.657200 1.402310 3.606147 2.872489 5.032877 0.000000 5.871886 5.624965 7.762189 4.130949 2.764870 2.489051 3.657732 2.492566 3.596257 1.397091 5.035447 2.885583 4.912185 0.000000 2.809447 4.115662 1.805179 7.561522 8.473874 4.181239 2.430093 3.864905 2.781275 4.645389 1.413440 4.842362 2.454410 6.034276 0.000000 4.135218 2.794478 2.765840 8.249966 8.637352 3.741466 2.830086 4.254548 2.405463 4.610579 2.470405 5.482646 1.408270 5.989568 1.417938 0.000000 4.862156 7.261850 7.603935 1.806366 2.813638 4.176193 3.860249 2.424857 4.638369 2.772062 4.837582 1.408961 6.030099 2.469319 6.173749 6.676848 0.000000 5.890953 6.905179 8.279932 2.810925 1.804065 3.727493 4.246268 2.823616 4.595899 2.388763 5.476322 2.470201 5.982792 1.410806 6.673961 6.890542 1.424997 0.000000 2.848773 7.103666 5.916533 2.880849 4.983980 4.540003 3.028309 2.192508 4.312812 3.450725 3.396954 1.092479 5.511618 3.977835 4.810051 5.699935 2.170411 3.455425 0.000000 6.875497 5.660195 8.529604 4.999876 2.906508 2.790647 4.481936 3.484955 4.114944 2.182438 5.891273 3.978161 5.289283 1.092586 6.754429 6.509344 3.465904 2.188952 5.070418 0.000000 4.984609 2.940390 2.868543 9.341466 9.682975 4.657903 3.923719 5.346254 3.404271 5.639610 3.451690 6.574019 2.172697 6.999930 2.175221 1.093870 7.769560 7.953173 6.761490 7.447976 0.000000 C12H3Cl5O 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 0 337.39279999999985 AuxInfo=1/0/N:12,16,14,8,17,18,15,13,10,7,11,9,4,5,3,2,1,6/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/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s8;s2s9;s10;s3s11;s13s15;s4s12;s5s14s17;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4049405 0.1470364 0.1078686 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= 9045 NPrTT= 43747 LenC2= 7283 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 206 206 206 206 206 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.27418462851 -2833.29938654063 -0.025201912116 -2833.40597247282 -0.106585932193 -2833.42133895704 -0.015366484219 -2833.47276445826 -0.051425501219 -2833.47495829297 -0.002193834711 -2833.47537954138 -0.000421248407 -2833.47540927902 -0.000029737645 -2833.47541222680 -0.000002947771 -2833.47555550512 -0.000143278328 -2833.47555562826 -0.000000123140 -2833.47555524947 0.000000378795 -2833.47555599750 -0.000000748032 -2833.47555603041 -0.000000032909 -2833.47555603115 -0.000000000737 -2833.47555603133 -0.000000000186 -2833.47555603133 0.000000000007 -2833.47555603132 0.000000000004 -2833.47555603 18 2.824551816298e+03 -1.029055600714e+04 2.840193651425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023046. IVT= 174892 IEndB= 174892 NGot= 939524096 MDV= 610349479 LenX= 610349479 LenY= 610297962 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= 25651 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334854922. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.81D-14 1.52D-09 XBig12= 7.37D+02 1.77D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.81D-14 1.52D-09 XBig12= 1.35D+02 1.97D+00. 63 vectors produced by pass 2 Test12= 1.81D-14 1.52D-09 XBig12= 1.15D+00 1.68D-01. 63 vectors produced by pass 3 Test12= 1.81D-14 1.52D-09 XBig12= 3.33D-03 6.57D-03. 62 vectors produced by pass 4 Test12= 1.81D-14 1.52D-09 XBig12= 1.62D-06 1.21D-04. 28 vectors produced by pass 5 Test12= 1.81D-14 1.52D-09 XBig12= 5.57D-10 2.13D-06. 2 vectors produced by pass 6 Test12= 1.81D-14 1.52D-09 XBig12= 1.27D-13 6.13D-08. 2 vectors produced by pass 7 Test12= 1.81D-14 1.52D-09 XBig12= 5.74D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.495 1.532 211.808 0.005 0.001 62.592 549.222 4.756 456.649 0.007 0.002 91.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.500S 2017-05-12T07:48:14.000+02:00 -100.73997 -100.73553 -100.73177 -100.72935 -100.72560 -18.86425 -10.01364 -10.01018 -10.00686 -10.00664 -10.00641 -10.00519 -9.99982 -9.97435 -9.96573 -9.96151 -9.95664 -9.95549 -9.21888 -9.21436 -9.21068 -9.20827 -9.20455 -7.04502 -7.04072 -7.03697 -7.03449 -7.03079 -7.03079 -7.03021 -7.02616 -7.02556 -7.02250 -7.02197 -7.02022 -7.01948 -7.01640 -7.01584 -1.05790 -0.86764 -0.85681 -0.83255 -0.81023 -0.80061 -0.79715 -0.78234 -0.74051 -0.71261 -0.69661 -0.68423 -0.62377 -0.59667 -0.58535 -0.55837 -0.51533 -0.50723 -0.48827 -0.45732 -0.44999 -0.44944 -0.44144 -0.43685 -0.42854 -0.40297 -0.39585 -0.39350 -0.38510 -0.38052 -0.37341 -0.35231 -0.34520 -0.32820 -0.31864 -0.30886 -0.30781 -0.30060 -0.29811 -0.29694 -0.28794 -0.28010 -0.27183 -0.25213 -0.23677 -0.22927 -0.10788 -0.07813 -0.07203 -0.06685 -0.05995 -0.04686 -0.04284 -0.01089 0.00120 0.04803 0.05313 0.08634 0.09617 0.11452 0.12630 0.13024 0.14882 0.15542 0.16599 0.17251 0.20249 0.21042 0.22270 0.23239 0.23660 0.25054 0.26852 0.27866 0.28573 0.29263 0.29866 0.30144 0.31589 0.31851 0.32001 0.33350 0.34266 0.34495 0.34757 0.35466 0.36264 0.36439 0.37393 0.38281 0.38394 0.39481 0.39821 0.41998 0.43695 0.44864 0.45030 0.47360 0.47754 0.49201 0.50033 0.50842 0.51211 0.54112 0.55680 0.56570 0.58992 0.60873 0.61700 0.63050 0.63088 0.63719 0.65898 0.65948 0.66349 0.66930 0.68024 0.68650 0.69764 0.70496 0.71689 0.74143 0.75444 0.76822 0.80539 0.81870 0.82958 0.84785 0.85398 0.88178 0.90240 0.91389 0.93968 0.96449 0.97130 0.97839 1.03288 1.06041 1.06728 1.08985 1.10488 1.14342 1.14861 1.17515 1.20375 1.21638 1.29837 1.32825 1.36838 1.74180 5.83028 5.83487 5.83758 5.84515 5.84877 5.86577 5.87058 5.87237 5.87597 5.87834 5.88313 5.89561 5.90074 5.93856 5.96127 8.70763 8.77266 8.83591 8.89248 8.89965 22.18602 22.38398 22.48227 22.48906 22.52702 22.56444 22.59246 22.63770 22.65846 22.67889 22.73790 22.77145 41.50265 217.60142 217.67553 217.74559 217.80703 217.81658 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.029024 0.020252 0.007199 0.003548 0.015760 -0.228001 0.411053 0.243648 0.354793 0.179861 -0.339204 -0.338694 -0.346533 -0.328163 -0.133402 -0.226889 -0.107002 -0.082898 0.292049 0.290817 0.282782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.029024 0.020252 0.007199 0.003548 0.015760 -0.228001 0.411053 0.243648 0.354793 0.179861 -0.339204 -0.046644 -0.346533 -0.037347 -0.133402 0.055894 -0.107002 -0.082898 0.00000 4.28122449e-01 2.52809930e-01 1.38522727e-05 3.08495284e+02 1.53160916e+00 2.11808451e+02 4.60796753e-03 1.49241082e-03 6.25919890e+01 -0.0015 -0.0008 0.0008 0.9935 3.6110 3.7191 47.5669 49.0343 74.6324 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 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 47.5491 49.0028 74.6323 89.2847 135.3980 151.0517 165.2526 184.8504 190.6157 217.7984 222.8983 268.5809 307.5612 319.9603 355.0339 359.3471 385.6509 386.2382 433.8235 449.1848 523.5059 542.7919 579.4710 605.3052 624.2243 629.3856 659.5381 690.6171 708.7938 753.6742 759.1441 825.6703 852.5209 863.6241 887.2200 891.6191 916.2387 1035.1892 1086.1545 1130.6005 1168.9340 1210.5164 1223.4498 1238.2266 1313.9112 1363.4206 1385.2164 1402.3555 1411.9079 1456.9316 1555.9848 1582.2202 1589.8689 1630.7862 3172.4681 3181.6213 3183.7172 21.6948 21.3900 20.5644 24.3633 10.1269 28.7960 8.3478 31.5690 29.5412 6.8806 17.1424 21.2780 8.1172 28.4907 13.9639 9.2949 11.3338 15.4333 3.0222 9.2423 8.9454 5.0112 7.5272 10.2144 7.5607 8.6946 7.8999 10.3387 4.7752 6.9502 12.2350 6.4703 1.4163 1.4264 11.2145 1.4392 10.8216 7.5843 1.8571 4.1260 3.5017 3.1689 1.3557 4.6899 7.9622 4.7606 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