Gaussian 09 GINC-KIMIK2033 CBGUSER 000171852 EM64L-G09RevD.01 24-Sep-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 301.9397999999999 0 1 AuxInfo=1/0/N:16,11,17,10,9,7,15,6,13,8,14,12,3,1,4,2,5/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:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s3s9;s4s12s13;s5s10;s11;s15s16;s9;s10;s11;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15546.inp" -scrdir="/scratch/" chk=000171852.chk nprocshared=4 mem=7500MB #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 000171852 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 3 3 3 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 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 15 16 16 17 8 12 13 14 15 23 7 8 9 10 11 12 13 18 15 19 16 20 14 14 17 17 21 22 1.7418 1.7422 1.7311 1.7408 1.361 0.9727 1.4468 1.3976 1.3973 1.3948 1.3949 1.3948 1.3948 1.0891 1.3949 1.0882 1.395 1.0874 1.395 1.3948 1.3949 1.3949 1.086 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 8 6 6 10 1 1 6 6 6 13 7 7 15 7 7 16 2 2 8 3 3 9 4 4 12 5 5 10 11 11 17 15 15 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 6 12 12 13 18 18 15 19 19 16 20 20 8 14 14 9 14 14 12 13 13 10 17 17 17 21 21 16 22 22 108.9001 122.456 117.903 119.6411 120.0175 119.9808 120.0017 119.0566 120.7696 120.1738 120.185 119.9654 119.8496 120.0082 120.5962 119.3956 119.9894 120.9596 119.051 119.9486 120.0518 119.9995 117.2759 122.7261 119.998 120.5306 119.4669 120.0025 120.0269 119.9776 119.9955 120.0065 119.9928 120.0007 119.9986 120.7278 119.2736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 7 7 19 19 7 7 20 20 2 2 8 8 3 3 9 9 5 5 10 10 11 11 21 21 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 10 17 10 11 10 11 1 12 1 12 13 18 13 18 15 19 15 19 16 20 16 20 2 14 2 14 3 14 3 14 5 17 5 17 17 21 17 21 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15 22 -179.9788 -0.0222 -89.9734 89.9966 90.0267 -90.0033 0.0377 179.9883 -179.9624 -0.0118 -179.9835 0.0158 0.0165 -179.9842 179.9554 -0.0098 -0.0146 -179.9798 -179.9696 0.0102 0.0004 179.9802 0.0061 179.9461 -179.9436 -0.0036 -179.9648 -0.0059 0.0359 179.9948 179.9709 0.0144 -0.0634 179.9801 0.0139 179.9927 -179.9663 0.0125 -0.0442 179.9542 -179.9841 0.0143 -0.0546 179.947 179.9889 -0.0096 -179.9566 0.0319 -0.0001 179.9884 -0.0141 179.9973 -179.9929 0.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8515 NPrTT= 41412 LenC2= 7102 LenP2D= 22339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.05D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00765 0.01145 0.01877 0.02013 0.02101 0.02108 0.02130 0.02149 0.02152 0.02154 0.02154 0.02156 0.02157 0.02157 0.02160 0.02164 0.02194 0.02265 0.02413 0.02748 0.12723 0.15547 0.15870 0.15981 0.16125 0.16798 0.17403 0.20188 0.20895 0.22513 0.23308 0.23750 0.24086 0.24860 0.24977 0.25085 0.25359 0.26030 0.26618 0.28311 0.30727 0.31315 0.32644 0.34239 0.34943 0.35147 0.35206 0.35330 0.36963 0.41219 0.42183 0.42483 0.43376 0.44133 0.45668 0.46294 0.46414 0.46545 0.47259 0.47999 0.49326 0.51549 0.53303 RFO step: Lambda=-1.86621551D-07. 1 2 3 0.00257588 0.00000243 0.00000000 0.00000188 0.00000118 0.00000118 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 3.42297 3.40307 3.41648 3.39710 2.65473 1.86938 2.82556 2.68631 2.68082 2.67516 2.68604 2.67695 2.65251 2.06558 2.66870 2.06817 2.66390 2.06605 2.67814 2.66803 2.67396 2.67005 2.06937 2.07402 1.93869 2.16969 2.06347 2.05002 2.07711 2.12015 2.08472 2.09697 2.06957 2.11559 2.12126 2.07762 2.08395 2.09601 2.11727 2.06950 2.09261 2.09594 2.09454 2.10015 2.08272 2.10027 2.06542 2.10898 2.10874 2.10608 2.10675 2.07036 2.03103 2.14585 2.10630 2.11031 2.08877 2.08410 2.07637 2.10598 2.10083 3.13109 -0.00871 -2.28247 0.91203 0.86022 -2.22847 0.06680 -3.12493 -3.07587 0.01559 3.12820 0.01560 -0.01238 -3.12498 -3.09984 0.07285 -0.01006 -3.12056 3.09243 -0.03420 0.00396 -3.12266 -0.04460 3.08671 -3.13683 -0.00551 -3.13147 -0.00105 -0.01896 3.11145 -3.13079 0.00905 -0.01945 3.12039 0.00328 -3.13356 3.12991 -0.00693 -0.01625 3.12322 3.13552 -0.00819 -0.00211 -3.14158 -3.13224 0.01147 3.13792 -0.00287 -0.00181 3.14059 -0.00436 3.13642 3.13249 -0.00991 0.00003 0.00000 -0.00004 -0.00004 -0.00007 0.00002 -0.00011 -0.00004 0.00004 -0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00008 0.00003 0.00001 0.00001 0.00002 0.00000 0.00006 -0.00008 0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00006 -0.00002 0.00006 0.00005 0.00001 -0.00011 0.00011 0.00006 0.00004 0.00004 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00039 -0.00032 -0.00007 -0.00022 0.00027 -0.00007 0.00021 -0.00020 -0.00004 0.00009 -0.00008 -0.00001 0.00005 -0.00003 -0.00002 0.00004 0.00007 -0.00011 0.00000 -0.00006 0.00006 -0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00012 -0.00013 -0.00343 -0.00308 -0.00369 -0.00335 0.00048 -0.00006 0.00075 0.00020 0.00004 0.00014 -0.00021 -0.00011 0.00019 0.00021 -0.00013 -0.00010 -0.00021 0.00000 0.00014 0.00034 -0.00042 -0.00055 0.00009 -0.00004 0.00005 0.00005 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00024 -0.00014 -0.00012 -0.00026 0.00001 -0.00013 -0.00001 0.00012 -0.00001 0.00013 0.00008 -0.00003 0.00008 -0.00004 -0.00007 0.00005 -0.00016 -0.00005 0.00009 -0.00004 -0.00015 -0.00023 -0.00022 0.00001 -0.00021 -0.00014 0.00012 0.00003 -0.00006 -0.00011 -0.00002 0.00004 -0.00002 0.00005 0.00006 0.00004 -0.00007 0.00017 0.00007 -0.00003 0.00001 0.00004 0.00007 0.00012 -0.00008 -0.00003 -0.00007 0.00011 -0.00004 -0.00006 -0.00001 0.00009 -0.00002 -0.00011 0.00013 0.00010 -0.00012 0.00003 -0.00001 0.00006 -0.00005 -0.00015 0.00014 0.00002 0.00002 0.00001 -0.00003 0.00008 -0.00005 -0.00003 0.00009 0.00000 -0.00009 0.00002 -0.00009 0.00006 0.00002 -0.00006 0.00004 -0.00138 -0.00152 -0.00023 -0.00046 0.00021 -0.00002 0.00006 0.00040 -0.00038 -0.00004 -0.00025 -0.00033 0.00016 0.00008 0.00001 0.00002 0.00024 0.00025 -0.00011 -0.00003 -0.00034 -0.00026 -0.00025 0.00022 -0.00059 -0.00011 0.00023 -0.00013 0.00031 -0.00005 -0.00016 -0.00003 -0.00018 -0.00004 0.00024 0.00004 0.00015 -0.00004 -0.00019 0.00062 -0.00066 0.00015 0.00042 -0.00040 0.00078 -0.00003 0.00007 0.00017 -0.00008 0.00003 -0.00003 -0.00013 0.00016 0.00006 0.00018 0.00002 -0.00017 -0.00017 -0.00017 0.00002 -0.00032 -0.00003 0.00018 0.00008 -0.00002 -0.00007 -0.00004 0.00005 0.00000 0.00006 0.00006 0.00002 -0.00009 0.00018 0.00009 -0.00002 0.00002 0.00004 0.00009 0.00051 -0.00041 -0.00010 -0.00028 0.00038 -0.00011 0.00015 -0.00021 0.00005 0.00007 -0.00019 0.00012 0.00015 -0.00016 0.00001 0.00003 0.00013 -0.00016 -0.00015 0.00008 0.00008 0.00001 0.00005 -0.00006 0.00010 -0.00007 -0.00003 0.00013 -0.00002 -0.00011 0.00002 -0.00012 0.00009 0.00002 -0.00006 0.00004 -0.00150 -0.00165 -0.00366 -0.00354 -0.00348 -0.00337 0.00053 0.00034 0.00036 0.00016 -0.00021 -0.00020 -0.00005 -0.00003 0.00020 0.00024 0.00010 0.00014 -0.00032 -0.00003 -0.00020 0.00009 -0.00068 -0.00033 -0.00050 -0.00015 0.00028 -0.00008 0.00026 -0.00010 -0.00015 -0.00001 -0.00019 -0.00005 0.00019 0.00010 -0.00009 -0.00019 -0.00031 0.00036 -0.00065 0.00002 0.00040 -0.00027 0.00077 0.00010 0.00015 0.00014 0.00000 -0.00001 -0.00010 -0.00008 0.00000 0.00001 3.42315 3.40309 3.41631 3.39693 2.65455 1.86940 2.82524 2.68628 2.68101 2.67524 2.68602 2.67688 2.65247 2.06562 2.66869 2.06823 2.66396 2.06606 2.67806 2.66821 2.67405 2.67003 2.06939 2.07406 1.93878 2.17020 2.06307 2.04992 2.07683 2.12054 2.08462 2.09712 2.06936 2.11564 2.12133 2.07743 2.08407 2.09616 2.11711 2.06951 2.09263 2.09607 2.09438 2.10000 2.08280 2.10034 2.06542 2.10903 2.10867 2.10618 2.10668 2.07033 2.03116 2.14583 2.10619 2.11033 2.08865 2.08419 2.07639 2.10592 2.10088 3.12958 -0.01036 -2.28613 0.90849 0.85673 -2.23184 0.06734 -3.12459 -3.07551 0.01575 3.12799 0.01540 -0.01242 -3.12502 -3.09964 0.07309 -0.00996 -3.12042 3.09211 -0.03423 0.00377 -3.12257 -0.04528 3.08638 -3.13732 -0.00566 -3.13119 -0.00113 -0.01871 3.11135 -3.13094 0.00905 -0.01964 3.12035 0.00347 -3.13346 3.12983 -0.00711 -0.01657 3.12358 3.13486 -0.00818 -0.00171 3.14133 -3.13148 0.01156 3.13807 -0.00273 -0.00181 3.14058 -0.00446 3.13634 3.13249 -0.00990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000025 0.008596 0.002576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.546196e-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 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 15 16 16 17 8 12 13 14 15 23 7 8 9 10 11 12 13 18 15 19 16 20 14 14 17 17 21 22 1.8114 1.8008 1.8079 1.7977 1.4048 0.9892 1.4952 1.4215 1.4186 1.4156 1.4214 1.4166 1.4036 1.0931 1.4122 1.0944 1.4097 1.0933 1.4172 1.4119 1.415 1.4129 1.0951 1.0975 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 15 7 7 8 6 6 10 1 1 6 6 6 13 7 7 15 7 7 16 2 2 8 3 3 9 4 4 12 5 5 10 11 11 17 15 15 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 6 12 12 13 18 18 15 19 19 16 20 20 8 14 14 9 14 14 12 13 13 10 17 17 17 21 21 16 22 22 111.0786 124.3141 118.2283 117.4576 119.0095 121.4759 119.4459 120.1474 118.5775 121.2145 121.539 119.0389 119.4016 120.0928 121.3104 118.5735 119.8974 120.0888 120.0082 120.3299 119.3311 120.3364 118.3396 120.8355 120.8218 120.6692 120.7077 118.6229 116.3693 122.9484 120.6822 120.9118 119.6775 119.4101 118.9672 120.6638 120.3689 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 7 7 19 19 7 7 20 20 2 2 8 8 3 3 9 9 5 5 10 10 11 11 21 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 10 17 10 11 10 11 1 12 1 12 13 18 13 18 15 19 15 19 16 20 16 20 2 14 2 14 3 14 3 14 5 17 5 17 17 21 17 21 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15 179.3981 -0.4992 -130.7756 52.2556 49.2867 -127.6821 3.8275 -179.0451 -176.2344 0.893 179.2329 0.8936 -0.7091 -179.0484 -177.608 4.1738 -0.5766 -178.7948 177.183 -1.9594 0.2271 -178.9152 -2.5555 176.8555 -179.7269 -0.3159 -179.4199 -0.0603 -1.0865 178.2731 -179.3812 0.5187 -1.1145 178.7853 0.1878 -179.5399 179.3308 -0.3968 -0.9313 178.9474 179.6518 -0.4695 -0.1208 180.0005 -179.4643 0.657 179.7893 -0.1643 -0.1038 179.9426 -0.2499 179.7038 179.4785 -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 0 301.9397999999999 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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 0.74383 1.22401 0.97485 1.00917 1.09430 0.91968 1.79876 1.78730 1.80212 0.22708 0.22805 0.22730 0.87936 0.73274 0.91601 0.81775 0.61199 0.94296 0.74384 1.22401 0.97486 1.00930 1.09560 0.91556 1.79827 1.78764 1.80216 0.22715 0.22810 0.22744 0.87278 0.73647 0.91513 0.80924 0.61985 0.94792 0.74383 1.22402 0.97465 1.00952 1.09302 0.91868 1.80054 1.78557 1.80235 0.22690 0.22824 0.22746 0.90211 0.71056 0.91724 0.86235 0.57773 0.95370 0.74383 1.22401 0.97480 1.00942 1.09500 0.91397 1.78163 1.80434 1.80215 0.22865 0.22659 0.22746 0.65917 0.95097 0.91492 0.50596 0.91748 0.94779 1.13224 0.85949 0.94761 0.88151 1.01547 1.31395 1.15565 0.20165 0.52086 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0.51336 0.21509 0.51811 0.23017 0.51970 0.24517 0.51843 0.25646 0.49295 0.14917 3.9562 0.8994 -1.2868 4.2563 -109.5290 -128.4953 -123.9380 1.4817 -2.9767 -0.2921 11.1251 -7.8412 -3.2839 1.4817 -2.9767 -0.2921 373.2463 36.8069 -24.4063 67.1552 11.0039 -3.7622 69.3548 10.6969 -0.1770 -0.1520 -5341.8853 -1927.1123 -531.2773 74.6160 104.3734 31.4516 0.0861 -22.1121 -0.2121 -1404.0572 -1130.2148 -431.8519 1.5418 19.0331 10.1683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.9397999999999 AuxInfo=1/0/N:16,11,17,10,9,7,15,6,13,8,14,12,3,1,4,2,5/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:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s3s9;s4s12s13;s5s10;s11;s15s16;s9;s10;s11;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193396 0.000000 6.426045 5.581986 0.000000 5.565825 3.216500 3.256557 0.000000 6.413689 8.761262 7.403788 9.176878 0.000000 2.808582 4.129562 4.106717 4.666729 4.900229 0.000000 3.192743 5.374207 5.252088 6.159929 3.702411 1.495221 0.000000 1.811356 2.797518 4.616433 4.119071 6.058176 1.421534 2.579314 0.000000 4.109193 4.611010 2.765516 4.106644 5.239744 1.418630 2.500952 2.427545 0.000000 4.315679 6.447637 5.549681 6.934793 2.393782 2.508526 1.415635 3.702550 3.035520 0.000000 3.240862 5.830992 6.354253 7.026155 4.225706 2.544689 1.421392 3.215516 3.652796 2.450050 0.000000 2.782541 1.800828 4.113974 2.799845 7.244089 2.472783 3.869930 1.416583 2.810251 4.887586 4.564785 0.000000 4.618660 4.092213 1.807924 2.795908 6.561130 2.462907 3.807677 2.809102 1.403648 4.391013 4.874003 2.432872 0.000000 4.111554 2.784213 2.806895 1.797666 7.473289 2.869100 4.362675 2.458287 2.448337 5.179216 5.263048 1.417211 1.411858 0.000000 5.218129 7.690040 6.832854 8.332118 1.404820 3.809388 2.450133 4.931685 4.380148 1.412214 2.822551 6.203502 5.761689 6.565596 0.000000 4.377502 7.183046 7.492573 8.404735 3.745819 3.830185 2.450517 4.577892 4.821842 2.819996 1.409678 5.951996 6.131634 6.628445 2.436214 0.000000 5.256457 8.022213 7.715752 8.995982 2.477505 4.338287 2.844089 5.299996 5.131735 2.456811 2.455601 6.665563 6.520652 7.200730 1.415000 1.412927 0.000000 4.977673 5.703883 2.870590 4.957001 4.708303 2.170866 2.680996 3.420415 1.093056 2.806959 3.838331 3.903084 2.161349 3.432206 4.009809 4.779717 4.865720 0.000000 4.777676 6.502268 5.060187 6.637429 2.576942 2.736178 2.193641 3.920864 2.874808 1.094426 3.452513 4.895899 4.092787 4.979340 2.161147 3.913941 3.436093 2.558451 0.000000 2.895836 5.352608 6.497600 6.778488 5.318877 2.770116 2.184914 3.043420 3.921184 3.442538 1.093304 4.284026 4.940323 5.105580 3.915786 2.173498 3.443233 4.299488 4.362951 0.000000 4.868221 7.733677 8.379586 9.147250 4.641345 4.712663 3.441763 5.298493 5.741703 3.915028 2.171397 6.648779 6.998096 7.406857 3.428222 1.095062 2.171427 5.736806 5.008971 2.498663 0.000000 6.217848 9.074721 8.730094 10.091838 2.748844 5.435748 3.941606 6.378026 6.198461 3.453174 3.449153 7.753298 7.594113 8.297208 2.188798 2.183782 1.097523 5.863683 4.340919 4.347773 2.505564 0.000000 7.066642 9.583115 8.333176 10.113872 0.989236 5.735514 4.432006 6.863379 6.142134 3.238885 4.706223 8.103815 7.488974 8.389665 1.987892 3.943214 2.543983 5.596257 3.550617 5.785140 4.669169 2.393320 0.000000 0.4701781 0.1897325 0.1422525 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= 203 203 203 203 203 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 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= 8515 NPrTT= 41412 LenC2= 7064 LenP2D= 22087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.42D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 204 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2375.00329429844 -2375.02632881500 -0.023034516557 -2375.16039276104 -0.134063946041 -2374.84919583725 0.311196923786 -2375.23576759788 -0.386571760627 -2375.26176641508 -0.025998817198 -2375.26327969927 -0.001513284194 -2375.26342957356 -0.000149874292 -2375.26343571022 -0.000006136658 -2375.26343793032 -0.000002220101 -2375.26361948178 -0.000181551456 -2375.26361989466 -0.000000412879 -2375.26361964407 0.000000250592 -2375.26362002840 -0.000000384333 -2375.26362003432 -0.000000005917 -2375.26362003473 -0.000000000418 -2375.26362003467 0.000000000066 -2375.26362003473 -0.000000000059 -2375.26362003473 -0.000000000004 -2375.26362003 19 2.368736940613e+03 -8.838296441657e+03 2.484702040493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 983040000 MDV= 718254934 LenX= 718254934 LenY= 718208697 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55649845e+00 3.53834737e-01 -5.06267283e-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 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013764588 -0.026759642 -0.000575198 -0.015482288 -0.023880016 0.001791390 -0.018781149 0.031153335 0.000904614 -0.029909331 0.000240621 0.002476513 0.000893272 0.000787940 0.030532360 -0.012133175 0.007168996 0.001614574 0.016818438 -0.003153655 0.000367927 -0.003271428 0.011964847 0.000074980 -0.000482241 0.003358462 -0.000068007 -0.003664509 0.000968734 0.015385189 -0.001463710 0.000281839 -0.017105253 0.004514118 0.003354284 -0.000455077 0.017293409 -0.011677347 -0.001289671 0.003141705 0.005292742 -0.000371123 -0.006778731 -0.000235912 -0.013700519 0.004074969 0.000159344 -0.005630762 0.008047397 -0.000209551 -0.012127049 0.001802003 0.001679399 -0.000113788 -0.001152268 -0.000239780 0.004255669 -0.004888958 -0.000411398 -0.002885532 0.002876461 -0.000050293 -0.005353750 0.008547031 0.000046070 0.000444101 0.016234398 0.000160981 0.001828411 0.031153335 0.010438842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2375.28204376446 -2375.28209275252 -0.000048988058 -2375.28209254646 0.000000206061 -2375.28209298204 -0.000000435576 -2375.28209304412 -0.000000062085 -2375.28209305427 -0.000000010150 -2375.28209305464 -0.000000000375 -2375.28209305467 -0.000000000023 -2375.28209305472 -0.000000000051 -2375.28209305 9 2.367499330367e+03 -8.764687128142e+03 2.448632261085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 983040000 MDV= 718254934 LenX= 718254934 LenY= 718208697 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 0.74385 1.22399 0.97507 1.00937 1.09574 0.92153 1.80045 1.78574 1.80100 0.22710 0.22859 0.22762 0.89868 0.70751 0.89901 0.86543 0.62865 0.93371 0.74385 1.22399 0.97509 1.00947 1.09770 0.91728 1.79620 1.78926 1.80159 0.22754 0.22826 0.22761 0.84374 0.75330 0.90652 0.79350 0.68247 0.94043 0.74385 1.22400 0.97492 1.00977 1.09444 0.92316 1.80082 1.78589 1.80050 0.22715 0.22863 0.22779 0.90241 0.70908 0.89151 0.89185 0.63227 0.92649 0.74385 1.22399 0.97506 1.00951 1.09799 0.91462 1.78061 1.80400 1.80244 0.22901 0.22681 0.22750 0.64239 0.94439 0.91780 0.52792 0.92706 0.95177 1.13231 0.85944 0.94884 0.89953 1.02054 1.28736 1.14633 0.22607 0.50917 0.40537 1.17435 0.81384 0.75492 0.41988 0.91684 0.88839 0.79595 -0.14529 -0.34429 0.18810 1.17435 0.81390 0.75279 0.43832 0.88556 0.80925 0.90720 -0.14787 0.21022 -0.19881 1.17442 0.81382 0.73146 0.76157 0.89584 0.80443 0.84767 0.08286 0.03261 0.24147 1.17435 0.81395 0.75133 0.54801 0.90667 0.92616 0.79232 0.07629 0.18502 0.21892 1.17431 0.81400 0.74653 0.57435 0.90327 0.81017 0.92316 0.11566 0.24302 0.20851 1.17436 0.81404 0.75009 0.55612 0.91895 0.79443 0.90501 0.09377 0.23583 0.15944 1.17441 0.81391 0.73420 0.67920 0.87725 0.82349 0.85577 -0.07851 -0.04797 0.21298 1.17443 0.81392 0.73910 0.67658 0.92278 0.79404 0.83665 -0.01324 -0.06591 0.21607 1.17439 0.81393 0.73287 0.70208 0.78234 0.91445 0.86487 -0.03505 -0.05487 0.21105 1.17447 0.81401 0.77592 0.31607 0.90967 0.80117 0.81477 -0.06132 0.17078 -0.01938 1.17442 0.81413 0.75710 0.51370 0.91909 0.77339 0.91066 -0.00728 0.21864 0.11061 1.17433 0.81415 0.74526 0.54990 0.92792 0.81636 0.88742 0.16493 0.25029 0.07352 0.50859 0.20205 0.51050 0.21585 0.51478 0.22565 0.51522 0.25373 0.51266 0.26061 0.48393 0.15774 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 Cl Cl O C C C C C C C C C C C C H H H H H H 0.026985 0.042208 0.005479 0.053298 -0.434953 0.537321 0.355082 -0.386137 -0.393022 -0.512980 -0.402045 -0.044724 -0.094421 -0.106067 0.303837 -0.184463 -0.404086 0.289367 0.273648 0.259568 0.231048 0.226729 0.358327 0.00000 1.74418374e+00 2.39857284e-01 -3.88071501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4333 0.6097 -0.9864 4.5824 -108.6802 -129.6050 -124.8075 1.6407 -2.2199 0.7575 12.3507 -8.5741 -3.7766 1.6407 -2.2199 0.7575 403.0706 26.4049 4.8493 75.6473 15.3943 7.0967 80.2281 1.0702 6.8848 6.0224 -5583.6919 -1963.3876 -686.3417 80.1419 134.3582 -31.8100 -348.9592 3.2008 -355.3687 -1453.0851 -1194.3346 -453.0128 -93.1062 16.2165 -33.0757 0 -2375.2820931 8.283E-9 3.904E-5 9.1824371,-6.3746354,-2.8078018,1.2198245,-1.6504223,0.563163 C01 [X(C12H6Cl4O1)] 1.7441837 0.2398573 -0.3880715 @ 0.000013482 -0.000028065 -0.000014143 0.000013901 -0.000012033 -0.000012797 0.000020178 -0.000030471 -0.000013850 0.000038602 0.000008160 -0.000012453 -0.000047146 0.000000800 -0.000073117 0.000096430 -0.000116725 -0.000023880 -0.000086123 0.000017650 -0.000030516 -0.000062131 0.000068835 -0.000000681 -0.000022170 0.000063835 0.000021697 0.000002758 -0.000001976 -0.000016437 -0.000026957 -0.000008786 0.000047287 0.000021599 0.000038070 0.000018357 0.000011711 0.000087702 0.000036900 -0.000056344 -0.000090807 0.000002646 0.000041611 0.000030744 0.000101542 0.000036415 0.000014101 -0.000011316 -0.000024520 -0.000002458 -0.000022354 0.000040427 -0.000003566 0.000013455 -0.000031544 0.000007069 0.000008085 -0.000008024 -0.000013580 -0.000016858 -0.000008240 -0.000002744 -0.000010288 0.000016570 -0.000000979 0.000003628 0.000019516 -0.000024778 0.000005091 301.9397999999999 AuxInfo=1/0/N:16,11,17,10,9,7,15,6,13,8,14,12,3,1,4,2,5/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:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s3s9;s4s12s13;s5s10;s11;s15s16;s9;s10;s11;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000171852 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H6Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9397999999999 0 1 AuxInfo=1/0/N:16,11,17,10,9,7,15,6,13,8,14,12,3,1,4,2,5/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:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s3s9;s4s12s13;s5s10;s11;s15s16;s9;s10;s11;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10037.inp" -scrdir="/scratch/" chk=000171852-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 000171852 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 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 3 3 3 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| 0.000171 0.000055 0.039994 0.011913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.699602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.2734028028 214 480 214 77 77 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 0 301.9397999999999 AuxInfo=1/0/N:16,11,17,10,9,7,15,6,13,8,14,12,3,1,4,2,5/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:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s3s9;s4s12s13;s5s10;s11;s15s16;s9;s10;s11;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193395 0.000000 6.426046 5.581986 0.000000 5.565825 3.216500 3.256557 0.000000 6.413689 8.761262 7.403788 9.176878 0.000000 2.808582 4.129561 4.106717 4.666729 4.900229 0.000000 3.192743 5.374206 5.252089 6.159929 3.702411 1.495221 0.000000 1.811356 2.797519 4.616433 4.119072 6.058176 1.421533 2.579314 0.000000 4.109193 4.611011 2.765517 4.106644 5.239744 1.418631 2.500952 2.427545 0.000000 4.315680 6.447637 5.549681 6.934793 2.393782 2.508526 1.415635 3.702549 3.035520 0.000000 3.240862 5.830992 6.354253 7.026154 4.225707 2.544689 1.421391 3.215515 3.652796 2.450051 0.000000 2.782541 1.800828 4.113974 2.799845 7.244089 2.472783 3.869930 1.416583 2.810251 4.887586 4.564785 0.000000 4.618660 4.092213 1.807924 2.795909 6.561130 2.462907 3.807677 2.809102 1.403648 4.391013 4.874002 2.432872 0.000000 4.111553 2.784213 2.806895 1.797666 7.473289 2.869100 4.362675 2.458287 2.448337 5.179216 5.263047 1.417211 1.411859 0.000000 5.218129 7.690039 6.832854 8.332118 1.404820 3.809388 2.450133 4.931684 4.380147 1.412214 2.822551 6.203502 5.761688 6.565595 0.000000 4.377502 7.183045 7.492574 8.404735 3.745819 3.830185 2.450517 4.577891 4.821842 2.819996 1.409678 5.951996 6.131634 6.628445 2.436214 0.000000 5.256458 8.022213 7.715753 8.995982 2.477505 4.338288 2.844089 5.299995 5.131735 2.456812 2.455601 6.665563 6.520652 7.200730 1.415001 1.412927 0.000000 4.977673 5.703884 2.870591 4.957001 4.708303 2.170866 2.680997 3.420415 1.093056 2.806959 3.838331 3.903084 2.161348 3.432206 4.009809 4.779718 4.865721 0.000000 4.777676 6.502267 5.060188 6.637429 2.576942 2.736178 2.193641 3.920864 2.874808 1.094426 3.452513 4.895899 4.092787 4.979340 2.161147 3.913941 3.436093 2.558452 0.000000 2.895836 5.352607 6.497601 6.778488 5.318877 2.770116 2.184914 3.043420 3.921184 3.442539 1.093304 4.284026 4.940323 5.105579 3.915786 2.173499 3.443234 4.299488 4.362951 0.000000 4.868222 7.733677 8.379587 9.147250 4.641346 4.712664 3.441763 5.298492 5.741703 3.915029 2.171397 6.648779 6.998096 7.406857 3.428222 1.095062 2.171427 5.736806 5.008971 2.498664 0.000000 6.217848 9.074721 8.730095 10.091838 2.748845 5.435749 3.941606 6.378026 6.198461 3.453175 3.449153 7.753298 7.594113 8.297208 2.188799 2.183782 1.097523 5.863684 4.340919 4.347773 2.505564 0.000000 7.066643 9.583115 8.333177 10.113872 0.989236 5.735515 4.432006 6.863379 6.142135 3.238886 4.706223 8.103816 7.488974 8.389666 1.987892 3.943214 2.543983 5.596258 3.550618 5.785141 4.669170 2.393320 0.000000 C12H6Cl4O 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 0 301.9397999999999 AuxInfo=1/0/N:16,11,17,10,9,7,15,6,13,8,14,12,3,1,4,2,5/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:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s7;s7;s2s8;s3s9;s4s12s13;s5s10;s11;s15s16;s9;s10;s11;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4701780 0.1897325 0.1422525 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= 8515 NPrTT= 41412 LenC2= 7064 LenP2D= 22087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.42D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2375.04747581881 -2374.71075377873 0.336722040072 -2375.04066377930 -0.329910000564 -2375.06639386192 -0.025730082619 -2375.24939581874 -0.183001956817 -2375.27493024599 -0.025534427257 -2375.28079053390 -0.005860287909 -2375.28172566533 -0.000935131432 -2375.28182777158 -0.000102106248 -2375.28184042092 -0.000012649341 -2375.28184217539 -0.000001754464 -2375.28205399278 -0.000211817392 -2375.28205429390 -0.000000301122 -2375.28205405650 0.000000237398 -2375.28205439318 -0.000000336681 -2375.28205440080 -0.000000007619 -2375.28205440198 -0.000000001182 -2375.28205440205 -0.000000000065 -2375.28205440206 -0.000000000015 -2375.28205440207 -0.000000000002 -2375.28205440 20 2.367499626502e+03 -8.764687902922e+03 2.448632819215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 939524096 MDV= 674738686 LenX= 674738686 LenY= 674692449 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= 23005 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602816. 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= 23005 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= 1.47D-14 1.39D-09 XBig12= 5.45D+02 1.17D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 7.40D+01 1.51D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 7.43D-01 1.47D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 1.52D-03 4.90D-03. 67 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 6.88D-07 7.92D-05. 22 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 9.48D-11 9.82D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 1.85D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 368 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.646 4.416 182.621 -3.960 -11.687 88.175 457.406 7.707 374.602 -7.296 -40.243 158.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1426.800S 2017-09-24T13:43:12.000+02:00 -100.72923 -100.72851 -100.72575 -100.72487 -18.80622 -10.00589 -10.00462 -10.00016 -9.99901 -9.98462 -9.96210 -9.94683 -9.94169 -9.92582 -9.92538 -9.92056 -9.91806 -9.20806 -9.20738 -9.20464 -9.20384 -7.03457 -7.03389 -7.03091 -7.03010 -7.01997 -7.01930 -7.01902 -7.01831 -7.01654 -7.01589 -7.01589 -7.01492 -0.98440 -0.87034 -0.82736 -0.81376 -0.79413 -0.78385 -0.76919 -0.72135 -0.69160 -0.68387 -0.67184 -0.59890 -0.58052 -0.56107 -0.55847 -0.50836 -0.48318 -0.47096 -0.46200 -0.43627 -0.43136 -0.41697 -0.41606 -0.40484 -0.39796 -0.37947 -0.37389 -0.36839 -0.35169 -0.34715 -0.33842 -0.32810 -0.31186 -0.30908 -0.30544 -0.30136 -0.29722 -0.28639 -0.28254 -0.26746 -0.25398 -0.23849 -0.23020 -0.21147 -0.08752 -0.08606 -0.07643 -0.04908 -0.03837 -0.03450 0.00256 0.00766 0.02083 0.05738 0.07946 0.08808 0.11816 0.12029 0.13798 0.14615 0.15263 0.17111 0.18160 0.18689 0.19475 0.20992 0.22909 0.23673 0.24527 0.26124 0.26438 0.28224 0.28973 0.31059 0.31435 0.32711 0.32973 0.33401 0.33679 0.34312 0.35038 0.35317 0.35773 0.36112 0.36346 0.37157 0.38065 0.38442 0.39113 0.40177 0.41507 0.41870 0.42917 0.44562 0.46119 0.46669 0.48129 0.49359 0.49784 0.50942 0.52085 0.53670 0.54432 0.55035 0.59194 0.60038 0.61028 0.62255 0.63298 0.63592 0.64370 0.65241 0.66930 0.67915 0.68799 0.69717 0.70972 0.71692 0.72613 0.73964 0.75380 0.76685 0.80517 0.82223 0.84663 0.87291 0.89274 0.91130 0.92535 0.92980 0.94046 0.95980 0.99911 0.99946 1.01387 1.01683 1.04858 1.09571 1.13096 1.13897 1.17475 1.19327 1.21568 1.24764 1.31257 1.36741 1.45137 1.70624 5.81945 5.82785 5.85244 5.85909 5.86413 5.87604 5.88722 5.88821 5.89865 5.90850 5.92960 5.99078 8.65995 8.81521 8.89472 8.94748 22.20203 22.39060 22.50299 22.52320 22.53346 22.59600 22.62363 22.65100 22.65996 22.67588 22.75611 22.76542 41.50490 217.54649 217.72178 217.81284 217.86418 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 Cl Cl O C C C C C C C C C C C C H H H H H H 0.027002 0.042210 0.005495 0.053295 -0.434943 0.537318 0.355118 -0.386136 -0.393055 -0.512881 -0.402143 -0.044603 -0.094419 -0.106227 0.303831 -0.184460 -0.404068 0.289364 0.273623 0.259611 0.231037 0.226699 0.358330 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 Cl Cl O C C C C C C C C C C C C 0.027002 0.042210 0.005495 0.053295 -0.076613 0.537318 0.355118 -0.386136 -0.103691 -0.239258 -0.142532 -0.044603 -0.094419 -0.106227 0.303831 0.046577 -0.177369 0.00000 -1.75077728e+00 5.61004887e-02 4.26519981e-01 2.63646084e+02 4.41643247e+00 1.82620834e+02 -3.95988952e+00 -1.16872773e+01 8.81745990e+01 -7.2778 -4.4619 -3.6253 -0.0021 -0.0009 0.0020 33.4265 42.8276 69.6764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4204 42.8161 69.6745 77.5650 95.3302 178.3437 195.6991 202.4956 213.9622 228.2541 234.9003 252.1159 264.5918 317.7259 337.8610 350.0737 364.3708 420.8843 444.3247 504.1220 513.4807 521.8763 541.8680 579.8333 614.4104 637.2387 668.2341 697.7850 732.1566 763.4595 784.5874 794.3445 874.3775 881.7748 896.2961 911.2059 967.8022 983.6937 1020.7507 1082.4396 1100.6606 1145.3074 1174.7735 1181.7408 1219.9446 1277.1829 1294.2132 1325.9473 1346.8000 1385.6424 1399.6722 1460.5476 1482.8428 1525.1491 1571.4429 1587.9430 1626.7204 3121.1562 3149.0054 3160.9179 3173.5022 3174.1007 3585.1017 7.8813 11.0570 7.4857 18.7712 10.0941 14.4747 21.1297 8.5349 18.4013 7.9100 5.9434 7.7708 6.4156 26.9644 24.2300 8.2775 1.1135 4.4660 3.4400 9.4320 5.2076 7.5814 5.6887 11.5678 6.3742 6.2194 8.2432 2.1711 5.4543 7.5197 1.8490 5.6834 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