Gaussian 09 GINC-KIMIK2027 CBGUSER 000119520 EM64L-G09RevD.01 28-Aug-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:17,16,14,11,15,12,10,13,9,8,7,6,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClClClOCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5s6;s1s6;s2s7;s8;s9s10;s10;s3s12;s12;s4s14;s13;s15s16;s6;s7;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11009.inp" -scrdir="/scratch/" chk=000119520.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 000119520 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 R25 1 2 3 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 16 16 17 8 9 13 15 6 7 7 8 18 9 19 10 11 11 12 20 13 14 16 15 21 17 17 22 23 1.7206 1.7125 1.7291 1.721 1.3999 1.4023 1.6922 1.4823 1.0889 1.4772 1.0889 1.361 1.351 1.4831 1.4569 1.0844 1.3959 1.3956 1.395 1.3949 1.0887 1.3947 1.3948 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 7 7 8 5 5 6 6 9 1 1 6 2 2 7 8 8 11 9 9 10 10 10 13 3 3 12 12 12 15 4 4 14 13 13 17 15 15 16 6 6 6 6 6 7 7 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 8 18 8 18 18 9 19 9 19 19 6 10 10 7 11 11 11 12 12 10 20 20 13 14 14 12 16 16 15 21 21 14 17 17 17 22 22 16 23 23 138.951 111.1619 101.1846 119.7567 109.5371 139.2658 110.7849 100.1831 119.912 109.3435 115.0356 124.9882 119.8817 116.9369 123.0788 119.9165 116.5037 121.583 121.9102 118.5486 122.6732 118.7668 122.2277 117.8884 119.8839 121.8545 118.0994 120.0461 120.0627 120.2413 119.696 120.0371 119.9663 119.9965 120.0022 120.9421 119.0557 120.0086 120.7967 119.1947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 18 5 5 7 7 18 18 5 5 6 6 19 19 1 1 6 6 2 2 7 7 8 8 12 12 8 8 11 11 10 10 14 14 10 10 13 13 3 3 12 12 12 12 21 21 4 4 14 14 13 13 22 22 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 9 19 9 19 1 10 1 10 1 10 2 11 2 11 2 11 11 12 11 12 10 20 10 20 9 20 9 20 13 14 13 14 3 16 3 16 15 21 15 21 17 22 17 22 4 17 4 17 16 23 16 23 15 23 15 23 69.3638 -50.0812 -51.0147 -170.4597 88.3936 -94.9664 133.2466 -50.1134 -99.3806 77.2594 90.1419 -92.7596 133.0004 -49.9011 -100.1284 76.9701 -179.5701 1.059 4.1463 -175.2247 -179.0036 -0.2513 4.0836 -177.1641 25.0794 -153.7224 -155.5518 25.6463 -90.6446 89.3407 90.0186 -89.9962 0.0057 179.9745 -179.9792 -0.0104 -179.9825 0.0429 0.0031 -179.9715 179.9867 -0.019 0.0168 -179.9889 -179.9867 -0.0022 -0.0119 179.9726 179.993 -0.0183 0.0085 179.9972 -0.0158 179.9953 179.9898 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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= 7240 LenP2D= 22896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.86D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.01356 0.01580 0.01835 0.01882 0.01917 0.02000 0.02098 0.02140 0.02154 0.02156 0.02157 0.02158 0.02158 0.02161 0.02382 0.02514 0.03378 0.06316 0.06562 0.07259 0.09505 0.12286 0.15944 0.15964 0.15994 0.16003 0.18835 0.21047 0.21190 0.21955 0.22785 0.23559 0.23760 0.24219 0.24650 0.25004 0.25018 0.25881 0.28815 0.31439 0.32523 0.33108 0.33331 0.33709 0.34457 0.34916 0.34955 0.35027 0.35091 0.35154 0.35287 0.35562 0.36043 0.38336 0.42380 0.43204 0.46225 0.46549 0.46965 0.48727 0.51323 0.53621 RFO step: Lambda=-5.20326521D-06. 1 2 3 0.00194543 0.00000283 0.00000000 0.00000294 0.00000175 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.41553 3.41565 3.44400 3.43584 2.85110 2.86185 2.85106 2.80734 2.08454 2.81210 2.08333 2.63993 2.62076 2.82535 2.82569 2.06860 2.68006 2.68516 2.66172 2.65497 2.06577 2.66174 2.66740 2.06603 2.06595 2.46926 1.85687 1.86534 2.01297 1.94769 2.46908 1.85766 1.84130 2.03119 1.95031 2.16777 2.17625 1.91219 2.19118 2.14158 1.90448 2.09293 2.14899 2.03896 2.14572 2.09708 2.03786 2.13899 2.09433 2.04956 2.09646 2.05265 2.13373 2.09805 2.08533 2.09979 2.07606 2.07948 2.12764 2.08887 2.09603 2.09827 2.06852 2.11066 2.10400 1.37451 -0.79873 -0.80176 -2.97499 1.33326 -2.04634 2.43562 -0.94399 -1.63203 1.27156 1.46940 -1.98823 2.53059 -0.92704 -1.52954 1.29601 3.09122 0.02478 0.18905 -2.87739 3.02368 -0.03923 0.18733 -2.87557 0.21630 -3.00149 -2.99581 0.06959 -2.12158 1.04763 1.09300 -2.02097 0.05789 -3.11254 -3.11065 0.00210 3.11271 -0.02253 -0.00265 -3.13789 3.11499 -0.02008 0.00155 -3.13352 -3.13857 -0.00041 -0.00339 3.13477 -3.14095 -0.00317 0.00408 -3.14133 -0.00459 3.14081 3.13048 -0.00731 0.00047 0.00072 0.00029 0.00035 -0.00060 -0.00044 -0.00004 0.00009 -0.00002 0.00003 -0.00003 0.00002 0.00023 -0.00003 0.00007 0.00000 -0.00020 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00010 -0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00005 0.00001 -0.00013 0.00012 -0.00002 0.00007 0.00002 0.00027 -0.00024 -0.00003 0.00011 -0.00010 -0.00002 0.00006 0.00000 -0.00006 -0.00008 0.00005 0.00003 -0.00021 0.00016 0.00005 -0.00026 0.00018 0.00008 -0.00009 0.00003 0.00006 -0.00004 -0.00002 0.00007 -0.00008 0.00003 0.00005 -0.00003 0.00001 0.00003 0.00010 0.00005 0.00009 0.00003 0.00012 0.00006 -0.00001 -0.00007 0.00003 -0.00004 0.00017 0.00012 -0.00004 -0.00010 0.00005 0.00000 0.00006 0.00000 0.00004 -0.00002 0.00005 0.00004 0.00006 0.00004 -0.00005 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00021 0.00048 0.00013 0.00032 -0.00043 -0.00056 -0.00025 0.00005 -0.00002 -0.00001 -0.00001 -0.00008 0.00015 -0.00024 0.00001 0.00000 -0.00024 -0.00006 -0.00004 0.00003 0.00000 -0.00005 0.00008 -0.00002 -0.00002 0.00008 0.00019 0.00000 0.00025 -0.00027 0.00010 0.00029 0.00016 0.00013 -0.00041 0.00059 -0.00083 -0.00004 0.00020 -0.00035 -0.00001 0.00028 -0.00037 0.00011 -0.00018 0.00007 0.00009 -0.00015 -0.00002 0.00018 -0.00040 0.00032 0.00010 -0.00027 0.00011 0.00017 -0.00007 -0.00008 0.00016 -0.00018 0.00010 0.00008 0.00001 -0.00002 0.00001 -0.00015 0.00017 0.00003 0.00035 0.00165 0.00029 0.00149 0.00014 0.00163 0.00028 0.00030 -0.00032 0.00045 -0.00017 0.00046 -0.00016 -0.00094 -0.00136 0.00018 -0.00024 -0.00008 0.00015 0.00040 0.00063 -0.00053 -0.00075 -0.00016 -0.00038 0.00969 0.00933 0.00927 0.00892 -0.00150 -0.00068 -0.00116 -0.00034 0.00050 0.00002 0.00017 -0.00031 0.00100 0.00081 0.00022 0.00003 -0.00001 0.00012 0.00047 0.00060 -0.00012 -0.00004 -0.00024 -0.00016 0.00007 -0.00001 0.00027 0.00019 0.00251 0.00344 0.00140 0.00129 -0.00369 -0.00223 0.00252 -0.00012 -0.00003 0.00009 -0.00016 -0.00004 0.00028 0.00022 -0.00027 -0.00001 -0.00026 0.00019 -0.00002 -0.00008 0.00002 0.00003 0.00017 -0.00001 -0.00001 -0.00144 0.00193 -0.00129 -0.00024 -0.00013 -0.00250 0.00210 -0.00239 0.00150 0.00072 0.00064 -0.00095 0.00011 -0.00028 -0.00157 0.00074 -0.00062 0.00083 -0.00004 -0.00031 0.00016 0.00016 -0.00039 0.00059 -0.00021 -0.00080 0.00026 0.00055 -0.00025 -0.00002 0.00027 -0.00027 -0.00018 0.00045 -0.00031 0.00003 0.00028 -0.00023 0.00005 0.00017 0.00202 0.00196 0.00338 0.00331 -0.00010 -0.00112 -0.00239 -0.00341 -0.00372 -0.00474 0.00681 0.00284 0.00216 -0.00182 0.00281 -0.00116 0.00238 -0.00039 0.00314 0.00037 -0.00109 -0.00126 0.00249 0.00231 -0.00261 -0.00244 0.00002 0.00019 -0.00866 -0.00824 -0.01133 -0.01091 0.00015 0.00058 -0.00025 0.00018 -0.00054 -0.00092 -0.00014 -0.00052 0.00027 0.00053 -0.00014 0.00012 0.00024 0.00006 0.00062 0.00044 -0.00020 -0.00028 -0.00002 -0.00010 0.00006 0.00015 -0.00021 -0.00012 0.00272 0.00393 0.00153 0.00161 -0.00412 -0.00279 0.00227 -0.00006 -0.00005 0.00009 -0.00017 -0.00012 0.00044 -0.00002 -0.00026 -0.00001 -0.00050 0.00013 -0.00006 -0.00005 0.00002 -0.00001 0.00025 -0.00003 -0.00003 -0.00136 0.00212 -0.00129 0.00001 -0.00040 -0.00240 0.00240 -0.00224 0.00163 0.00031 0.00123 -0.00178 0.00007 -0.00009 -0.00193 0.00073 -0.00034 0.00046 0.00007 -0.00049 0.00023 0.00025 -0.00054 0.00057 -0.00002 -0.00120 0.00058 0.00065 -0.00053 0.00009 0.00044 -0.00035 -0.00026 0.00060 -0.00048 0.00013 0.00035 -0.00022 0.00003 0.00018 0.00187 0.00213 0.00340 0.00366 0.00155 -0.00083 -0.00090 -0.00327 -0.00209 -0.00446 0.00712 0.00252 0.00261 -0.00199 0.00327 -0.00132 0.00144 -0.00175 0.00332 0.00013 -0.00117 -0.00111 0.00288 0.00294 -0.00314 -0.00320 -0.00013 -0.00019 0.00102 0.00109 -0.00206 -0.00199 -0.00135 -0.00010 -0.00141 -0.00016 -0.00004 -0.00090 0.00003 -0.00083 0.00127 0.00134 0.00008 0.00015 0.00023 0.00018 0.00110 0.00104 -0.00031 -0.00032 -0.00026 -0.00026 0.00013 0.00014 0.00006 0.00007 3.41825 3.41957 3.44553 3.43744 2.84698 2.85907 2.85333 2.80727 2.08449 2.81219 2.08317 2.63981 2.62120 2.82533 2.82543 2.06858 2.67956 2.68528 2.66166 2.65492 2.06580 2.66172 2.66766 2.06600 2.06592 2.46789 1.85900 1.86405 2.01298 1.94728 2.46668 1.86006 1.83906 2.03282 1.95062 2.16900 2.17448 1.91225 2.19110 2.13965 1.90521 2.09260 2.14946 2.03903 2.14524 2.09731 2.03812 2.13845 2.09489 2.04953 2.09527 2.05323 2.13438 2.09752 2.08542 2.10023 2.07571 2.07923 2.12824 2.08838 2.09616 2.09863 2.06830 2.11069 2.10419 1.37637 -0.79660 -0.79836 -2.97133 1.33481 -2.04717 2.43472 -0.94726 -1.63411 1.26709 1.47652 -1.98571 2.53320 -0.92903 -1.52627 1.29469 3.09265 0.02302 0.19237 -2.87726 3.02251 -0.04034 0.19022 -2.87263 0.21316 -3.00469 -2.99594 0.06940 -2.12056 1.04873 1.09094 -2.02296 0.05654 -3.11264 -3.11206 0.00194 3.11267 -0.02343 -0.00262 -3.13872 3.11626 -0.01874 0.00163 -3.13337 -3.13834 -0.00024 -0.00229 3.13581 -3.14126 -0.00349 0.00383 -3.14159 -0.00446 3.14095 3.13054 -0.00725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000716 0.000134 0.008801 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.614943e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 16 16 17 8 9 13 15 6 7 7 8 18 9 19 10 11 11 12 20 13 14 16 15 21 17 17 22 23 1.8074 1.8075 1.8225 1.8182 1.5087 1.5144 1.5087 1.4856 1.1031 1.4881 1.1025 1.397 1.3868 1.4951 1.4953 1.0947 1.4182 1.4209 1.4085 1.405 1.0932 1.4085 1.4115 1.0933 1.0933 -DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 7 7 8 5 5 6 6 9 1 1 6 2 2 7 8 8 11 9 9 10 10 10 13 3 3 12 12 12 15 4 4 14 13 13 17 15 15 16 6 6 6 6 6 7 7 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 8 18 8 18 18 9 19 9 19 19 6 10 10 7 11 11 11 12 12 10 20 20 13 14 14 12 16 16 15 21 21 14 17 17 17 22 22 16 23 23 141.4779 106.391 106.8762 115.3349 111.5942 141.4679 106.4361 105.4986 116.3784 111.7446 124.2041 124.6902 109.5602 125.5456 122.7033 109.1189 119.9163 123.1283 116.8238 122.9409 120.154 116.761 122.555 119.9961 117.431 120.1186 117.6081 122.2536 120.2093 119.4804 120.3092 118.9493 119.1457 121.9047 119.6832 120.0936 120.2221 118.5175 120.9317 120.5504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 8 8 18 18 5 5 7 7 18 18 5 5 6 6 19 19 1 1 6 6 2 2 7 7 8 8 12 12 8 8 11 11 10 10 14 14 10 10 13 13 3 3 12 12 12 12 21 21 4 4 14 14 13 13 22 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 9 19 9 19 1 10 1 10 1 10 2 11 2 11 2 11 11 12 11 12 10 20 10 20 9 20 9 20 13 14 13 14 3 16 3 16 15 21 15 21 17 22 17 22 4 17 4 17 16 23 16 23 15 23 15 78.7535 -45.7636 -45.9373 -170.4544 76.3902 -117.2469 139.5505 -54.0865 -93.5082 72.8548 84.1905 -113.9174 144.9921 -53.1158 -87.6362 74.2559 177.1137 1.4196 10.8319 -164.8623 173.2441 -2.2475 10.7334 -164.7581 12.393 -171.9727 -171.6472 3.9871 -121.5575 60.0249 62.6244 -115.7932 3.3171 -178.3356 -178.227 0.1203 178.3452 -1.2907 -0.152 -179.7879 178.4756 -1.1507 0.0889 -179.5375 -179.8269 -0.0237 -0.194 179.6092 -179.9631 -0.1819 0.234 -179.9847 -0.2628 179.955 179.363 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 AuxInfo=1/0/N:17,16,14,11,15,12,10,13,9,8,7,6,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClClClOCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5s6;s1s6;s2s7;s8;s9s10;s10;s3s12;s12;s4s14;s13;s15s16;s6;s7;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.172983 0.000000 4.145157 5.657980 0.000000 5.844599 8.496731 6.239193 0.000000 3.723271 3.764035 5.289183 8.472192 0.000000 2.704830 3.884164 4.756315 7.120665 1.399912 0.000000 3.895748 2.721531 4.342792 7.912344 1.402286 1.692200 0.000000 1.720566 4.475504 3.682326 5.861881 2.699409 1.482298 2.456388 0.000000 4.482651 1.712512 4.328327 7.261938 2.699579 2.435053 1.477186 2.785629 0.000000 2.738314 4.057214 3.094377 5.142237 3.573389 2.461686 2.798059 1.361044 2.437146 0.000000 4.067811 2.698734 3.747514 5.949466 3.555053 2.763316 2.449023 2.419421 1.350950 1.483095 0.000000 3.115328 5.243468 2.735983 4.001568 4.953644 3.816523 4.177943 2.460113 3.743416 1.456931 2.570318 0.000000 3.725184 5.909944 1.729060 4.510837 5.646625 4.714561 4.777179 3.355839 4.473495 2.498021 3.448490 1.395857 0.000000 3.685037 6.052251 4.024672 2.703833 5.872538 4.580422 5.231403 3.286312 4.662719 2.443888 3.388185 1.395622 2.416076 0.000000 4.649219 7.291752 4.518335 1.720970 7.193689 5.918746 6.528391 4.554393 5.953561 3.732334 4.650152 2.417416 2.789867 1.394889 0.000000 4.680993 7.174154 2.684703 3.999618 7.010488 6.023126 6.170433 4.604761 5.806608 3.767975 4.694303 2.417475 1.394955 2.789667 2.415897 0.000000 5.077463 7.783729 3.989947 2.702734 7.686176 6.532898 6.926133 5.093454 6.436672 4.247546 5.186578 2.791305 2.416031 2.415823 1.394712 1.394805 0.000000 3.260838 3.947177 5.595751 7.042400 2.060585 1.088882 2.424509 2.112440 2.738092 2.878331 2.983101 4.197763 5.304840 4.675960 6.049917 6.548100 6.863387 0.000000 3.972919 3.281664 3.664671 8.116813 2.058113 2.426311 1.088902 2.758273 2.105555 3.011203 2.862261 4.181492 4.457941 5.414929 6.597213 5.837446 6.774859 3.353860 0.000000 4.919230 2.918127 4.208943 5.649657 4.580396 3.773602 3.457223 3.359701 2.140711 2.218868 1.084382 2.830997 3.687831 3.359034 4.486143 4.737386 5.069874 3.813887 3.848766 0.000000 3.818477 5.926275 4.894870 2.848136 5.749252 4.391181 5.241364 3.316332 4.619535 2.648269 3.408423 2.159504 3.404755 1.088685 2.153038 3.878341 3.400414 4.234705 5.634791 3.343302 0.000000 5.427782 7.852160 2.831096 4.847550 7.699091 6.826810 6.829918 5.438862 6.538898 4.658839 5.520534 3.408852 2.165024 3.876717 3.394624 1.087157 2.144824 7.444516 6.351098 5.576392 4.965360 0.000000 6.021387 8.813471 4.830763 2.865550 8.759290 7.605831 8.002547 6.156849 7.504100 5.334548 6.246679 3.878230 3.395617 3.406229 2.163149 2.146195 1.087002 7.927283 7.817848 6.068093 4.304662 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0.34390 0.35311 0.35449 0.35908 0.36551 0.37105 0.37487 0.39143 0.39381 0.40103 0.40514 0.41400 0.43318 0.44239 0.45401 0.46812 0.48002 0.48309 0.49114 0.50137 0.52058 0.53056 0.53753 0.56665 0.57802 0.60215 0.61499 0.64260 0.64783 0.65556 0.66792 0.67962 0.68056 0.69197 0.70070 0.71174 0.71580 0.72317 0.73248 0.74745 0.77272 0.80312 0.82643 0.84004 0.85059 0.86977 0.88918 0.92954 0.93923 0.94552 0.96690 0.97644 1.00097 1.02108 1.03408 1.08617 1.12042 1.14459 1.14560 1.16642 1.22439 1.23383 1.23696 1.27233 1.31730 1.42736 1.65469 5.85737 5.86459 5.86966 5.87583 5.88300 5.88499 5.88726 5.89056 5.89216 5.89785 5.90750 5.92190 8.82919 8.84190 8.88112 8.89386 22.23629 22.40528 22.47168 22.51362 22.54011 22.56957 22.59625 22.65094 22.66827 22.68931 22.72096 22.78112 41.46899 217.74741 217.75870 217.80145 217.81549 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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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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 0.74383 1.22402 0.97473 1.00935 1.09221 0.92130 1.80080 1.78965 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1.17435 0.81399 0.75042 0.51131 0.90661 0.88477 0.83397 -0.05392 0.20394 0.20459 1.17425 0.81379 0.75210 0.37138 0.92010 0.82297 0.90237 -0.14029 0.13905 -0.25766 1.17433 0.81376 0.74118 0.72053 0.90291 0.85087 0.85190 0.09308 0.22612 0.04358 1.17433 0.81392 0.75155 0.52342 0.90761 0.80391 0.92661 -0.01059 0.21648 0.22249 1.17435 0.81396 0.75231 0.60567 0.90196 0.84334 0.86122 -0.00005 0.21354 -0.00106 1.17435 0.81403 0.75463 0.49912 0.90666 0.79626 0.92934 -0.05391 0.21306 0.15431 1.17435 0.81406 0.75397 0.51741 0.95580 0.79085 0.88589 0.16128 0.18286 -0.03563 0.51142 0.22914 0.51068 0.22657 0.51268 0.21059 0.51323 0.21021 0.51401 0.22296 0.51444 0.22288 2.2154 1.0920 -0.3442 2.4938 -129.5618 -128.8728 -122.0110 2.1338 5.5800 3.2780 -2.7466 -2.0576 4.8042 2.1338 5.5800 3.2780 55.3563 -5.4010 2.3379 1.1989 16.1932 31.2557 -7.9780 -1.3309 -3.4798 -4.2713 -5420.2920 -1415.7111 -1329.4630 193.0822 178.9713 174.6744 4.1691 74.2342 25.6873 -1167.1087 -1090.6796 -450.3505 51.5083 34.3949 69.8270 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:17,16,14,11,15,12,10,13,9,8,7,6,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClClClOCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5s6;s1s6;s2s7;s8;s9s10;s10;s3s12;s12;s4s14;s13;s15s16;s6;s7;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.568456 0.000000 5.101388 5.146726 0.000000 5.410622 8.970529 6.421230 0.000000 4.001684 4.078832 5.936623 8.495943 0.000000 2.914188 4.053968 5.081503 6.996751 1.508737 0.000000 4.030462 2.934070 4.610396 7.907071 1.514428 1.508715 0.000000 1.807421 4.764863 4.163957 5.804223 2.826721 1.485578 2.405098 0.000000 4.761915 1.807482 4.208858 7.568420 2.834390 2.385481 1.488101 2.957468 0.000000 2.844724 4.215165 3.154298 5.302885 3.683524 2.355455 2.702942 1.396993 2.532531 0.000000 4.218073 2.810518 3.297107 6.292854 3.658906 2.654274 2.343005 2.504061 1.386846 1.495112 0.000000 3.251465 5.335285 2.815451 4.116570 5.145887 3.776824 4.171989 2.543761 3.841635 1.495289 2.547330 0.000000 4.297983 5.738443 1.822486 4.599692 6.078735 4.865299 4.923246 3.659713 4.491676 2.555296 3.216447 1.418224 0.000000 3.378370 6.381264 4.119966 2.784330 5.916414 4.434464 5.177758 3.203168 4.875594 2.525738 3.608291 1.420923 2.426334 0.000000 4.470365 7.528903 4.603140 1.818166 7.298786 5.827954 6.510886 4.544521 6.132879 3.816080 4.797931 2.449869 2.781547 1.404951 0.000000 5.213188 7.004994 2.772111 4.099699 7.442185 6.174666 6.323497 4.891914 5.846394 3.854419 4.527613 2.475359 1.408521 2.825365 2.423798 0.000000 5.295399 7.823213 4.097112 2.790019 7.986895 6.592142 7.021276 5.263582 6.565961 4.359374 5.196080 2.864504 2.438328 2.459591 1.408530 1.411530 0.000000 3.453707 4.081278 5.716104 6.868687 2.105324 1.103092 2.217504 2.151733 2.592003 2.748617 2.841755 4.068927 5.290810 4.483360 5.882839 6.530865 6.790974 0.000000 4.061962 3.431301 4.115721 8.149765 2.110379 2.229263 1.102453 2.634648 2.155319 2.907774 2.750181 4.225107 4.726585 5.386125 6.632351 6.122581 6.968949 3.164689 0.000000 5.053847 2.969747 3.147998 6.182263 4.720598 3.729294 3.364101 3.460211 2.155642 2.215284 1.094655 2.687746 3.044512 3.691376 4.664024 4.188965 4.892399 3.789392 3.691875 0.000000 3.108951 6.472095 4.991826 2.909596 5.615994 4.111634 5.110477 3.054956 4.912031 2.728264 3.805221 2.177811 3.421933 1.093161 2.172340 3.918472 3.445724 3.967900 5.490829 4.055378 0.000000 6.120830 7.514577 2.880188 4.967232 8.209124 7.030845 7.016073 5.779794 6.510229 4.727556 5.253874 3.459157 2.173363 3.918569 3.420822 1.093294 2.177447 7.454109 6.699755 4.826980 5.011705 0.000000 6.246380 8.834246 4.952741 2.929062 9.074812 7.675559 8.111964 6.334699 7.633431 5.452545 6.257857 3.957746 3.433483 3.449542 2.182249 2.180915 1.093255 7.855316 8.039461 5.886554 4.346700 2.517552 0.000000 0.4353374 0.1898358 0.1603882 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= 200 201 201 201 202 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41412 LenC2= 7206 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.65D-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= 201 201 201 201 201 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2374.83423529903 -2374.83809022255 -0.003854923521 -2374.99029974323 -0.152209520682 -2375.01717691789 -0.026877174662 -2375.08757998117 -0.070403063279 -2375.08887427738 -0.001294296208 -2375.08929227902 -0.000418001640 -2375.08931391743 -0.000021638413 -2375.08931711168 -0.000003194247 -2375.08950204569 -0.000184934009 -2375.08950094710 0.000001098588 -2375.08950195912 -0.000001012018 -2375.08950233301 -0.000000373894 -2375.08950243476 -0.000000101749 -2375.08950243676 -0.000000002000 -2375.08950243694 -0.000000000183 -2375.08950243688 0.000000000060 -2375.08950243686 0.000000000025 -2375.08950244 18 2.368834664211e+03 -8.850235920637e+03 2.490341567909e+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= 939524096 MDV= 674739030 LenX= 674739030 LenY= 674692793 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. 8.71606638e-01 4.29616781e-01 -1.35436253e-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 0.030437275 -0.037884928 0.020032048 -0.030528392 0.043621905 -0.023112715 -0.026927275 0.010034903 0.028718158 0.028033940 -0.011508921 -0.032734159 -0.050269207 -0.029713743 0.012814621 0.035398563 0.017221411 -0.019878110 0.034923527 0.023279401 0.005151556 -0.032782031 -0.002243342 0.015035563 -0.019318285 -0.025568839 -0.005698340 -0.022080213 0.006436949 -0.008242285 0.020863952 -0.009778849 0.007036739 -0.000899203 0.001003570 -0.008683909 0.020426040 -0.003444618 -0.013233898 0.006365531 -0.002529050 -0.009831380 -0.018170579 0.007020043 0.020349552 0.006672345 0.002389351 0.005408851 0.011266462 0.002098111 0.003932015 -0.004475808 0.002377106 -0.010967816 0.005078553 -0.002117573 0.010894491 0.003290027 0.009070761 0.001412604 -0.002613372 -0.001496173 -0.002484901 0.000064040 0.001717976 0.004551573 0.005244109 0.000014547 -0.000470259 0.050269207 0.018227037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2375.14173421156 -2375.14187993979 -0.000145728231 -2375.14187873745 0.000001202337 -2375.14188106859 -0.000002331140 -2375.14206895089 -0.000187882300 -2375.14206884080 0.000000110090 -2375.14206876905 0.000000071748 -2375.14206928821 -0.000000519154 -2375.14206931636 -0.000000028155 -2375.14206931676 -0.000000000397 -2375.14206931687 -0.000000000105 -2375.14206931698 -0.000000000115 -2375.14206932 12 2.367439214270e+03 -8.766141737995e+03 2.449029502748e+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= 939524096 MDV= 674739030 LenX= 674739030 LenY= 674692793 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. (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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0.00434 0.00457 0.00921 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 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 0.97514 1.00930 1.09702 0.91750 1.79910 1.78695 1.80096 0.22723 0.22837 0.22759 0.88045 0.72408 0.89870 0.86319 0.64544 0.93176 0.74385 1.22399 0.97494 1.00982 1.09473 0.92168 1.79724 1.78842 1.80147 0.22751 0.22834 0.22765 0.85581 0.74161 0.90414 0.83884 0.67894 0.94617 0.74384 1.22401 0.97486 1.00982 1.09104 0.92897 1.79604 1.79841 1.79288 0.22764 0.22779 0.22815 0.83985 0.86645 0.79690 0.81823 0.88316 0.77342 0.74384 1.22401 0.97471 1.01018 1.09015 0.92882 1.79506 1.79834 1.79402 0.22780 0.22790 0.22811 0.82674 0.86459 0.81091 0.80692 0.88672 0.80060 1.13283 0.85877 0.99371 0.94512 0.95965 0.97824 1.33733 0.27919 0.29686 0.40308 1.17431 0.81403 0.74596 0.56532 0.78228 0.87269 0.93129 0.04386 0.11831 0.13469 1.17432 0.81402 0.74725 0.57992 0.82021 0.82299 0.93756 0.11878 0.03208 0.13695 1.17455 0.81377 0.73631 0.78797 0.85359 0.81960 0.83067 0.10607 0.00842 0.23711 1.17458 0.81390 0.74980 0.66349 0.89508 0.77980 0.82716 0.03362 -0.01962 0.22620 1.17437 0.81395 0.74896 0.42009 0.89282 0.88491 0.80782 -0.10561 -0.28427 0.22058 1.17442 0.81401 0.75343 0.52269 0.89801 0.91233 0.78294 -0.07471 0.19677 0.22276 1.17433 0.81385 0.75028 0.42823 0.90294 0.83977 0.86371 -0.12278 0.03573 -0.15447 1.17448 0.81380 0.74053 0.74452 0.88246 0.83664 0.81644 0.09184 0.18146 0.08148 1.17437 0.81393 0.75271 0.54926 0.89981 0.83842 0.87886 -0.01164 0.22567 0.21876 1.17448 0.81398 0.74956 0.64078 0.87971 0.83549 0.82478 -0.01885 0.13768 0.06474 1.17438 0.81407 0.75481 0.51578 0.89635 0.83783 0.88144 -0.04440 0.19788 0.16884 1.17439 0.81409 0.75506 0.53613 0.95329 0.81533 0.84464 0.16227 0.12121 0.03981 0.50368 0.22498 0.50325 0.22050 0.50885 0.21584 0.50960 0.20760 0.50979 0.22519 0.50982 0.22346 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 0.019388 -0.005147 -0.021458 -0.039432 -0.184771 -0.182726 -0.184093 -0.368039 -0.143994 0.426376 -0.202639 0.468413 -0.363659 -0.340156 -0.102344 -0.196976 -0.216209 0.271346 0.276249 0.275315 0.282801 0.265026 0.266728 0.00000 1.03432064e+00 5.86542977e-01 3.88550330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6290 1.4908 0.0988 3.0239 -131.9362 -129.7125 -124.2687 2.7916 4.0213 2.6719 -3.2970 -1.0734 4.3704 2.7916 4.0213 2.6719 67.7587 2.6039 3.3636 9.1986 36.2617 38.1229 -13.8007 -3.5848 0.0425 0.8628 -5618.5374 -1983.9743 -1015.2826 321.9295 145.4992 281.8623 -194.1148 79.4503 -175.7052 -1298.9033 -1073.0942 -493.5935 -31.1518 36.4253 115.7049 0 -2375.1420693 9.215E-9 2.604E-4 -2.4512739,-0.7980253,3.2492992,2.0755181,2.9897438,1.9864615 C01 [X(C12H6Cl4O1)] 1.0343206 0.586543 0.038855 @ 0.000362674 -0.000325150 0.000083768 -0.000317733 0.000640611 -0.000080205 -0.000278768 0.000100695 0.000116380 0.000208180 -0.000141588 -0.000234940 0.000930480 0.000475720 -0.000139561 -0.000755174 -0.000033390 -0.000174316 -0.000264792 -0.000441147 0.000373266 -0.000413548 0.000276884 0.000150164 0.000066635 -0.000790650 -0.000135229 -0.000075865 -0.000016073 -0.000185459 0.000297566 0.000130028 0.000106146 0.000138720 0.000059245 0.000111363 0.000216980 -0.000252274 -0.000250302 -0.000002672 -0.000022529 -0.000117793 -0.000231396 0.000241458 0.000340623 -0.000019396 0.000089160 0.000060447 0.000076845 -0.000062705 -0.000096668 0.000073925 0.000018935 0.000014261 0.000013030 0.000098798 -0.000032340 0.000003409 0.000005980 0.000054054 -0.000013911 -0.000026091 0.000024815 -0.000012310 -0.000013228 0.000010749 -0.000002879 -0.000012690 0.000000778 301.9397999999999 AuxInfo=1/0/N:17,16,14,11,15,12,10,13,9,8,7,6,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClClClOCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5s6;s1s6;s2s7;s8;s9s10;s10;s3s12;s12;s4s14;s13;s15s16;s6;s7;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000119520 EM64L-G09RevD.01 28-Aug-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:17,16,14,11,15,12,10,13,9,8,7,6,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClClClOCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5s6;s1s6;s2s7;s8;s9s10;s10;s3s12;s12;s4s14;s13;s15s16;s6;s7;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11789.inp" -scrdir="/scratch/" chk=000119520-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 000119520 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| 0.000939 0.000266 0.020359 0.005778 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.021132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.5309747402 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:17,16,14,11,15,12,10,13,9,8,7,6,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClClClOCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5s6;s1s6;s2s7;s8;s9s10;s10;s3s12;s12;s4s14;s13;s15s16;s6;s7;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.568455 0.000000 5.101388 5.146727 0.000000 5.410622 8.970529 6.421230 0.000000 4.001684 4.078832 5.936624 8.495943 0.000000 2.914188 4.053968 5.081504 6.996751 1.508737 0.000000 4.030463 2.934069 4.610396 7.907071 1.514428 1.508716 0.000000 1.807421 4.764863 4.163957 5.804223 2.826720 1.485578 2.405098 0.000000 4.761915 1.807482 4.208858 7.568420 2.834390 2.385481 1.488100 2.957467 0.000000 2.844724 4.215164 3.154298 5.302885 3.683523 2.355455 2.702942 1.396993 2.532531 0.000000 4.218073 2.810518 3.297107 6.292855 3.658906 2.654274 2.343004 2.504060 1.386845 1.495112 0.000000 3.251465 5.335285 2.815451 4.116570 5.145887 3.776824 4.171989 2.543762 3.841634 1.495289 2.547331 0.000000 4.297983 5.738444 1.822486 4.599692 6.078736 4.865299 4.923246 3.659713 4.491676 2.555296 3.216447 1.418224 0.000000 3.378370 6.381265 4.119967 2.784329 5.916414 4.434464 5.177758 3.203168 4.875594 2.525738 3.608292 1.420924 2.426334 0.000000 4.470364 7.528903 4.603140 1.818166 7.298785 5.827954 6.510886 4.544521 6.132879 3.816079 4.797931 2.449869 2.781546 1.404951 0.000000 5.213188 7.004995 2.772111 4.099699 7.442185 6.174666 6.323497 4.891914 5.846394 3.854419 4.527613 2.475359 1.408521 2.825366 2.423798 0.000000 5.295399 7.823212 4.097111 2.790019 7.986894 6.592142 7.021275 5.263582 6.565960 4.359374 5.196080 2.864504 2.438328 2.459591 1.408529 1.411530 0.000000 3.453708 4.081277 5.716105 6.868687 2.105323 1.103092 2.217505 2.151733 2.592002 2.748617 2.841755 4.068927 5.290810 4.483360 5.882839 6.530866 6.790974 0.000000 4.061962 3.431300 4.115721 8.149764 2.110378 2.229262 1.102452 2.634647 2.155319 2.907774 2.750181 4.225107 4.726585 5.386125 6.632350 6.122581 6.968949 3.164689 0.000000 5.053847 2.969747 3.147999 6.182263 4.720597 3.729294 3.364100 3.460211 2.155641 2.215284 1.094655 2.687746 3.044512 3.691377 4.664024 4.188966 4.892399 3.789392 3.691875 0.000000 3.108950 6.472094 4.991826 2.909597 5.615994 4.111633 5.110476 3.054955 4.912030 2.728263 3.805221 2.177811 3.421933 1.093160 2.172340 3.918472 3.445723 3.967900 5.490828 4.055378 0.000000 6.120830 7.514577 2.880188 4.967232 8.209123 7.030844 7.016072 5.779793 6.510229 4.727555 5.253873 3.459156 2.173362 3.918569 3.420821 1.093293 2.177447 7.454109 6.699755 4.826980 5.011704 0.000000 6.246380 8.834246 4.952741 2.929063 9.074812 7.675559 8.111964 6.334699 7.633431 5.452545 6.257858 3.957746 3.433483 3.449542 2.182249 2.180915 1.093255 7.855317 8.039461 5.886554 4.346700 2.517551 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:17,16,14,11,15,12,10,13,9,8,7,6,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23ClClClClOCCC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5s6;s1s6;s2s7;s8;s9s10;s10;s3s12;s12;s4s14;s13;s15s16;s6;s7;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4353374 0.1898358 0.1603882 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= 7206 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.65D-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= 200 200 200 200 201 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2374.91933559941 -2374.91296630082 0.006369298584 -2375.05735086935 -0.144384568531 -2375.07013952461 -0.012788655253 -2375.14002896697 -0.069889442360 -2375.14130706631 -0.001278099346 -2375.14188770425 -0.000580637938 -2375.14193510071 -0.000047396459 -2375.14193870134 -0.000003600635 -2375.14209149117 -0.000152789829 -2375.14209140410 0.000000087077 -2375.14209124910 0.000000154992 -2375.14209178498 -0.000000535876 -2375.14209182302 -0.000000038037 -2375.14209182449 -0.000000001475 -2375.14209182466 -0.000000000173 -2375.14209182469 -0.000000000021 -2375.14209182 17 2.367439057577e+03 -8.766141515490e+03 2.449029391347e+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= 5.25D+02 1.04D+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= 1.45D+02 2.60D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 9.69D-01 1.42D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 1.58D-03 5.11D-03. 69 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 4.37D-07 4.63D-05. 18 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 7.69D-11 1.31D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 1.81D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 366 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.732 -19.442 171.613 1.411 -1.630 112.577 453.549 -61.148 371.377 1.526 4.227 208.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1477.600S 2017-08-28T12:18:49.000+02:00 -100.73147 -100.72649 -100.72629 -100.72147 -18.82330 -10.00397 -10.00036 -9.99532 -9.99421 -9.99364 -9.99171 -9.97084 -9.96645 -9.95402 -9.94984 -9.94944 -9.94943 -9.21020 -9.20544 -9.20507 -9.20047 -7.03597 -7.03126 -7.03083 -7.02637 -7.02272 -7.02143 -7.01752 -7.01748 -7.01701 -7.01641 -7.01243 -7.01204 -1.00360 -0.85280 -0.83519 -0.81534 -0.81284 -0.77489 -0.76739 -0.73446 -0.69393 -0.68518 -0.66586 -0.60857 -0.58878 -0.56215 -0.53950 -0.51694 -0.48887 -0.46767 -0.46348 -0.45992 -0.43730 -0.42921 -0.42331 -0.41558 -0.41098 -0.39557 -0.38281 -0.37349 -0.35910 -0.35692 -0.33860 -0.33558 -0.32986 -0.30044 -0.29804 -0.29593 -0.28969 -0.28630 -0.28283 -0.26934 -0.26400 -0.25091 -0.23667 -0.22220 -0.11262 -0.08358 -0.07277 -0.05665 -0.03927 -0.03717 -0.03031 -0.02024 -0.01822 0.00752 0.06078 0.08832 0.10225 0.11348 0.12248 0.12832 0.13702 0.14596 0.16036 0.16358 0.18228 0.19444 0.20454 0.20825 0.23909 0.25073 0.25293 0.25883 0.26148 0.27567 0.29030 0.29812 0.30502 0.31000 0.31908 0.32143 0.33006 0.34121 0.34401 0.34751 0.35188 0.35945 0.36203 0.36741 0.37720 0.38689 0.39274 0.40949 0.41237 0.42034 0.43276 0.44441 0.44937 0.45684 0.46114 0.48524 0.49840 0.51007 0.52719 0.54115 0.56547 0.57624 0.58587 0.59680 0.60475 0.62600 0.66146 0.67249 0.68033 0.68538 0.68973 0.69928 0.70730 0.71595 0.73028 0.74635 0.75059 0.76195 0.80112 0.82591 0.83907 0.85678 0.85762 0.88898 0.91616 0.91936 0.93200 0.96235 0.97481 0.97712 0.99408 1.01017 1.05905 1.08370 1.13128 1.14078 1.17302 1.18374 1.23374 1.25476 1.28137 1.34051 1.40553 1.61819 5.85782 5.85923 5.86463 5.86947 5.87653 5.88373 5.88514 5.88899 5.88964 5.89509 5.91007 5.92265 8.77770 8.79501 8.83700 8.85313 22.22196 22.38857 22.47002 22.49971 22.53599 22.55077 22.57713 22.63355 22.64947 22.66757 22.67856 22.74746 41.46275 217.68090 217.69700 217.74391 217.76627 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 0.019429 -0.005116 -0.021488 -0.039413 -0.184799 -0.182678 -0.184041 -0.368094 -0.143985 0.426358 -0.202700 0.468502 -0.363731 -0.340156 -0.102411 -0.196922 -0.216187 0.271370 0.276248 0.275328 0.282777 0.265002 0.266708 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 0.019429 -0.005116 -0.021488 -0.039413 -0.184799 0.088691 0.092207 -0.368094 -0.143985 0.426358 0.072627 0.468502 -0.363731 -0.057379 -0.102411 0.068081 0.050521 0.00000 -9.02846163e-01 -7.56097272e-01 -1.69885100e-01 2.42732072e+02 -1.94418626e+01 1.71612614e+02 1.41051751e+00 -1.63041728e+00 1.12577426e+02 -5.5751 -0.0011 -0.0006 0.0021 5.4021 6.7755 21.5418 52.1035 58.8033 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 21.5329 52.0982 58.8022 65.3844 90.6441 128.8053 178.2762 186.2019 203.6199 235.1155 261.0173 284.3742 298.9902 309.9976 313.6545 333.2177 405.1618 435.1890 453.9615 487.6308 490.3660 524.2811 555.0949 598.3812 645.4246 668.3757 703.7793 710.7942 724.2069 773.6240 801.9526 813.7874 878.2911 891.8456 915.9133 949.1616 987.0055 1010.4870 1049.4139 1059.5249 1078.5766 1086.0113 1133.3555 1154.2285 1232.4821 1260.7348 1270.6964 1308.1138 1325.7104 1348.2831 1357.0288 1380.7550 1429.8610 1462.7785 1536.1974 1558.8017 1595.9109 3047.8409 3058.1814 3160.6749 3166.2630 3173.5323 3184.8374 20.8095 11.5487 13.5396 10.7591 10.5196 25.0493 11.1945 11.0467 7.2726 9.5954 7.3200 8.0098 8.0391 15.2080 17.0501 3.9351 5.5629 3.6346 4.0274 7.7203 4.6862 8.4568 9.9865 5.2243 6.9704 6.2192 6.3600 7.7858 4.3339 4.4476 8.8108 1.3464 1.4221 1.4826 3.7169 1.3438 1.7723 7.6378 4.0758 1.7757 3.4185 1.9289 1.4713 4.8580 2.0588 1.5823 1.9910 1.3713 1.1046 2.6108 7.9679 4.1820 3.6100 5.0180 6.8820 6.8974 8.2901 1.0845 1.0836 1.0923 1.0890 1.0929 1.0979 0.0057 0.0185 0.0276 0.0271 0.0509 0.2449 0.2096 0.2257 0.1777 0.3125 0.2938 0.3816 0.4234 0.8611 0.9883 0.2574 0.5380 0.4056 0.4890 1.0816 0.6639 1.3696 1.8130 1.1021 1.7108 1.6369 1.8560 2.3176 1.3392 1.5683 3.3386 0.5253 0.6463 0.6948 1.8371 0.7133 1.0173 4.5949 2.6446 1.1745 2.3431 1.3404 1.1135 3.8132 1.8425 1.4818 1.8941 1.3825 1.1438 2.7964 8.6451 4.6975 4.3485 6.3261 9.5688 9.8745 12.4402 5.9358 5.9711 6.4290 6.4324 6.4849 6.5615 0.0153 0.2414 0.2254 0.3605 0.7646 0.0061 1.1769 1.1271 2.2489 0.6471 3.7566 1.7467 0.4674 0.1168 0.3209 1.3355 0.2275 1.8389 1.2453 19.3906 26.3895 51.9394 61.5284 0.9922 13.1734 10.0258 10.7834 11.0134 6.0863 34.3970 4.7428 41.8551 14.0172 7.1567 14.6657 0.0160 101.3219 51.1038 2.6489 3.3516 12.5700 54.7604 4.8479 125.1727 19.0046 27.5073 6.1822 4.7331 0.9980 52.6440 3.0878 15.1449 43.1791 71.3053 43.3424 17.5229 3.8384 4.0651 3.4449 0.9938 0.2107 0.2476 0.8394 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.06 0.13 -0.26 0.10 -0.10 0.36 0.06 -0.20 -0.30 -0.09 0.15 0.32 -0.06 0.11 -0.09 -0.03 0.03 -0.13 -0.02 0.09 0.04 -0.05 0.06 -0.15 0.05 -0.02 0.14 -0.01 0.01 -0.04 0.05 -0.04 0.08 0.01 -0.02 -0.04 0.04 -0.10 -0.16 -0.04 0.04 0.10 -0.03 0.04 0.12 0.04 -0.11 -0.16 0.00 -0.04 -0.01 0.01 -0.10 -0.16 -0.05 0.19 0.08 0.10 -0.09 0.15 -0.07 0.10 0.19 0.08 -0.17 -0.25 0.01 -0.04 0.00 0.03 0.07 -0.05 -0.07 -0.09 0.02 0.16 0.20 -0.11 -0.17 -0.14 0.05 0.09 -0.23 0.36 0.11 -0.04 0.16 -0.03 -0.16 0.15 0.02 0.04 -0.02 -0.02 -0.04 0.01 -0.03 0.10 -0.13 -0.05 0.09 -0.14 -0.03 0.09 -0.13 0.06 0.09 -0.08 -0.09 0.03 -0.09 -0.06 -0.04 -0.01 0.09 0.02 0.00 0.03 -0.04 0.03 0.26 0.08 0.18 -0.20 -0.27 0.11 -0.08 0.17 -0.26 -0.16 0.04 -0.11 0.17 0.03 0.03 0.05 -0.09 0.09 0.17 0.05 0.30 -0.17 -0.20 0.17 0.06 0.04 -0.08 -0.04 -0.11 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