Gaussian 09 GINC-KIMIK2132 CBGUSER 000092603 EM64L-G09RevD.01 19-Jun-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 241.58629999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,10,11,8,7,9,6,1,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s5;s1s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3966.inp" -scrdir="/scratch/" chk=000092603.chk nprocshared=8 mem=31GB #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 000092603 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R26 1 2 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 9 6 7 5 5 8 9 10 13 14 11 12 11 12 18 19 20 15 21 16 22 17 23 17 24 25 1.7253 1.3632 1.3838 1.2548 1.2548 1.4199 1.3949 1.3948 1.3835 1.3834 1.3948 1.3949 1.3949 1.3951 1.0869 1.088 1.087 1.395 1.0857 1.3949 1.0858 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 9 2 2 13 5 5 11 1 1 6 6 6 12 8 8 9 8 8 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 5 5 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 7 4 8 8 9 10 10 13 14 14 11 12 12 6 11 11 12 18 18 9 19 19 10 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 117.6214 122.0279 118.9868 118.9852 121.2741 118.7282 119.9977 119.1894 119.1616 121.649 120.0433 119.957 119.9997 120.9733 119.0292 119.9975 120.0063 121.0188 118.9711 120.0086 121.1381 118.8533 119.9901 122.0423 117.9674 119.1749 122.306 118.5086 119.1814 120.9057 119.9129 119.9951 120.0152 119.9892 119.9983 119.998 120.0037 120.0013 119.9953 120.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 3 3 4 4 2 2 10 10 2 2 9 9 2 2 14 14 2 2 13 13 5 5 12 12 5 5 11 11 1 1 6 6 6 6 18 18 7 7 21 21 7 7 22 22 13 13 23 23 14 14 24 24 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 10 13 14 11 12 11 12 1 11 1 11 12 18 12 18 15 21 15 21 16 22 16 22 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 120.0097 -59.9959 -45.0036 135.0655 179.9993 -0.012 -0.0074 179.9813 -0.0024 179.9987 -179.9966 0.0045 179.9868 -0.7197 -0.0188 179.2748 -179.9375 -1.1367 -0.0084 178.7924 179.9459 -0.0715 0.0167 179.9993 179.979 -0.0024 -0.0098 -179.9911 -179.9933 0.166 -0.0046 -179.8453 -179.9891 -0.0073 0.0098 179.9916 0.0189 179.866 -179.2891 0.558 -0.0049 179.7315 -178.8515 0.885 -0.0118 -179.9944 -179.9946 0.0228 0.0095 179.9362 -179.727 0.1997 -0.0011 -179.9277 179.9815 0.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38606 LenC2= 6589 LenP2D= 21897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.75D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.01378 0.01577 0.01944 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02186 0.02203 0.02234 0.02244 0.02282 0.02406 0.02821 0.09880 0.14096 0.15760 0.15977 0.16000 0.16001 0.16006 0.16012 0.16128 0.20397 0.21876 0.22020 0.22466 0.23507 0.23590 0.24447 0.24555 0.25003 0.25014 0.25142 0.25607 0.29308 0.31704 0.35059 0.35176 0.35215 0.35263 0.35272 0.35288 0.35338 0.35467 0.40474 0.42451 0.42477 0.42584 0.43036 0.46184 0.46352 0.46480 0.46532 0.46697 0.47188 0.47599 0.49069 0.51224 0.53421 0.81481 0.84984 RFO step: Lambda=-4.87413254D-07. 1 2 3 0.00115033 0.00000115 0.00000000 0.00000073 0.00000064 0.00000064 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 R26 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 3.41392 2.63023 2.70303 2.44422 2.44331 2.78933 2.68994 2.68262 2.66840 2.66161 2.67151 2.66839 2.64487 2.65402 2.06608 2.06495 2.06470 2.66940 2.06897 2.67103 2.06702 2.67430 2.06954 2.67308 2.06934 2.06901 2.11218 2.16510 2.05720 2.06089 2.03711 2.16404 2.08095 2.11390 2.03674 2.12823 2.07319 2.08391 2.12608 2.08448 2.08597 2.11274 2.10142 2.08292 2.09877 2.06779 2.09209 2.12330 2.07735 2.08509 2.12073 2.07037 2.10230 2.11037 2.07245 2.08503 2.12567 2.10201 2.08399 2.09714 2.10090 2.08537 2.09691 2.09231 2.09519 2.09566 2.88399 -0.30803 -0.98473 2.25466 -3.13566 0.00970 0.00616 -3.13166 -0.04184 3.10079 -3.13552 0.00711 -3.09596 0.03225 -0.00599 3.12222 -3.05440 0.06887 -0.01578 3.10749 3.05544 -0.07791 0.01252 -3.12084 3.13913 0.00072 -0.00632 3.13845 -3.13807 0.00969 0.00741 -3.12801 3.14158 -0.00325 -0.00105 3.13731 -0.00110 3.13420 -3.12919 0.00610 0.00702 3.13727 -3.11617 0.01409 -0.00044 -3.14090 3.13271 -0.00774 0.00458 3.13772 -3.12558 0.00756 -0.00794 -3.14108 3.13251 -0.00063 0.00005 0.00012 0.00027 -0.00026 -0.00029 0.00013 -0.00009 0.00000 -0.00008 -0.00006 -0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00007 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00008 0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00008 0.00005 -0.00003 0.00004 0.00000 -0.00005 0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00031 0.00042 -0.00009 -0.00012 0.00030 -0.00022 0.00004 -0.00007 -0.00007 -0.00007 -0.00004 0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00006 -0.00006 0.00001 -0.00004 -0.00001 -0.00001 -0.00007 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00019 0.00009 0.00006 0.00037 -0.00049 0.00010 -0.00008 -0.00015 0.00023 0.00001 -0.00017 0.00015 -0.00010 -0.00003 0.00013 -0.00028 -0.00005 0.00033 -0.00007 -0.00023 0.00030 -0.00011 0.00008 0.00002 -0.00002 0.00001 0.00002 0.00006 0.00002 -0.00008 -0.00004 0.00001 0.00003 0.00000 -0.00006 0.00006 -0.00149 -0.00248 0.00227 0.00246 -0.00047 -0.00039 0.00000 0.00008 -0.00069 -0.00070 0.00024 0.00024 0.00075 0.00047 -0.00027 -0.00055 0.00009 -0.00022 -0.00013 -0.00044 0.00004 -0.00010 0.00021 0.00007 -0.00001 0.00001 -0.00009 -0.00007 -0.00002 0.00008 0.00006 0.00015 -0.00007 -0.00009 -0.00006 -0.00009 0.00012 0.00003 0.00040 0.00031 -0.00004 -0.00001 0.00027 0.00030 -0.00011 -0.00014 0.00003 0.00000 0.00013 0.00002 0.00010 -0.00001 -0.00005 0.00006 -0.00003 0.00008 0.00004 0.00014 0.00038 -0.00024 -0.00024 0.00023 -0.00005 -0.00003 -0.00010 -0.00009 -0.00001 -0.00002 0.00006 0.00002 0.00000 0.00000 0.00003 0.00006 0.00000 0.00006 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00042 0.00013 -0.00007 -0.00006 0.00007 -0.00001 -0.00002 -0.00015 -0.00002 0.00015 0.00004 0.00000 -0.00004 0.00011 -0.00022 0.00011 -0.00008 0.00015 -0.00007 -0.00008 0.00009 -0.00001 0.00011 -0.00002 -0.00009 -0.00009 0.00018 -0.00009 -0.00004 0.00008 -0.00004 -0.00001 0.00008 -0.00008 -0.00006 0.00001 0.00004 0.00004 -0.00010 0.00007 -0.00011 0.00087 -0.00069 -0.00047 -0.00015 -0.00025 -0.00047 -0.00057 0.00072 0.00071 -0.00022 -0.00023 -0.00065 -0.00051 0.00036 0.00049 -0.00002 0.00016 -0.00026 -0.00009 -0.00012 -0.00010 0.00012 0.00014 -0.00002 -0.00007 0.00008 0.00003 0.00015 -0.00007 0.00004 -0.00018 0.00000 0.00005 0.00001 0.00006 -0.00027 -0.00004 -0.00041 -0.00018 0.00023 0.00018 0.00005 0.00000 0.00005 0.00006 0.00003 0.00004 -0.00006 0.00000 -0.00001 0.00005 -0.00008 -0.00014 -0.00009 -0.00015 0.00038 0.00045 0.00080 -0.00033 -0.00037 0.00054 -0.00028 0.00001 -0.00017 -0.00016 -0.00008 -0.00005 0.00007 -0.00002 -0.00004 -0.00005 0.00002 0.00000 -0.00006 0.00007 -0.00004 0.00000 -0.00001 -0.00006 -0.00002 -0.00001 -0.00045 0.00015 -0.00005 -0.00010 -0.00012 0.00008 0.00004 0.00023 -0.00051 0.00025 -0.00004 -0.00015 0.00020 0.00012 -0.00038 0.00026 -0.00018 0.00012 0.00007 -0.00036 0.00004 0.00032 0.00005 -0.00026 0.00021 -0.00019 0.00027 -0.00007 -0.00007 0.00008 -0.00002 0.00006 0.00010 -0.00016 -0.00009 0.00002 0.00007 0.00004 -0.00017 0.00012 -0.00161 -0.00161 0.00158 0.00199 -0.00061 -0.00064 -0.00046 -0.00049 0.00002 0.00001 0.00003 0.00001 0.00010 -0.00004 0.00009 -0.00005 0.00007 -0.00006 -0.00040 -0.00053 -0.00008 -0.00020 0.00033 0.00021 -0.00004 -0.00007 -0.00001 -0.00003 0.00014 0.00001 0.00011 -0.00003 -0.00007 -0.00004 -0.00005 -0.00003 -0.00014 -0.00001 -0.00001 0.00013 0.00019 0.00017 0.00032 0.00030 -0.00006 -0.00008 0.00006 0.00005 0.00007 0.00002 0.00009 0.00004 -0.00013 -0.00008 -0.00012 -0.00006 3.41431 2.63069 2.70383 2.44389 2.44294 2.78986 2.68966 2.68263 2.66823 2.66145 2.67142 2.66834 2.64494 2.65401 2.06603 2.06490 2.06471 2.66940 2.06891 2.67110 2.06698 2.67431 2.06953 2.67303 2.06932 2.06901 2.11172 2.16526 2.05715 2.06078 2.03699 2.16412 2.08099 2.11413 2.03623 2.12847 2.07314 2.08376 2.12628 2.08460 2.08558 2.11300 2.10123 2.08304 2.09883 2.06743 2.09213 2.12362 2.07740 2.08483 2.12094 2.07017 2.10257 2.11029 2.07239 2.08512 2.12565 2.10206 2.08409 2.09698 2.10081 2.08540 2.09698 2.09235 2.09503 2.09578 2.88238 -0.30965 -0.98315 2.25665 -3.13627 0.00906 0.00570 -3.13216 -0.04182 3.10080 -3.13549 0.00713 -3.09586 0.03221 -0.00590 3.12217 -3.05432 0.06881 -0.01618 3.10696 3.05536 -0.07811 0.01285 -3.12063 3.13910 0.00065 -0.00633 3.13841 -3.13793 0.00970 0.00751 -3.12804 3.14152 -0.00329 -0.00110 3.13728 -0.00124 3.13418 -3.12919 0.00623 0.00721 3.13744 -3.11585 0.01439 -0.00050 -3.14097 3.13278 -0.00770 0.00465 3.13774 -3.12550 0.00759 -0.00808 -3.14116 3.13239 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000052 0.005187 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.204069e-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 R25 R26 1 2 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 9 6 7 5 5 8 9 10 13 14 11 12 11 12 18 19 20 15 21 16 22 17 23 17 24 25 1.8066 1.3919 1.4304 1.2934 1.2929 1.476 1.4235 1.4196 1.4121 1.4085 1.4137 1.4121 1.3996 1.4044 1.0933 1.0927 1.0926 1.4126 1.0949 1.4134 1.0938 1.4152 1.0952 1.4145 1.095 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0|-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 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 6 3 3 4 2 2 9 2 2 13 5 5 11 1 1 6 6 6 12 8 8 9 8 8 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 5 5 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 7 4 8 8 9 10 10 13 14 14 11 12 12 6 11 11 12 18 18 9 19 19 10 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 121.0188 124.0512 117.8686 118.0801 116.7181 123.9902 119.2299 121.1176 116.6968 121.9385 118.7848 119.3992 121.8156 119.4319 119.5171 121.0509 120.4024 119.3427 120.2504 118.4757 119.8679 121.6562 119.0232 119.4669 121.509 118.6233 120.453 120.9151 118.7429 119.4636 121.7918 120.436 119.4037 120.157 120.3727 119.4831 120.1442 119.8803 120.0457 120.0722 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 6 6 3 3 4 4 2 2 10 10 2 2 9 9 2 2 14 14 2 2 13 13 5 5 12 12 5 5 11 11 1 1 6 6 6 6 18 18 7 7 21 21 7 7 22 22 13 13 23 23 14 14 24 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 10 13 14 11 12 11 12 1 11 1 11 12 18 12 18 15 21 15 21 16 22 16 22 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 165.2406 -17.6489 -56.4209 129.1827 -179.6599 0.556 0.353 -179.4311 -2.3972 177.6621 -179.6519 0.4074 -177.3854 1.8479 -0.3431 178.8903 -175.004 3.9462 -0.9044 178.0459 175.0639 -4.464 0.7171 -178.8108 179.8591 0.0412 -0.3622 179.8198 -179.7982 0.5553 0.4245 -179.222 179.9994 -0.186 -0.06 179.7546 -0.0628 179.5762 -179.2892 0.3498 0.4021 179.7523 -178.5431 0.8071 -0.0252 -179.9601 179.4912 -0.4437 0.2626 179.7783 -179.0827 0.4331 -0.4551 -179.9707 179.4794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.58629999999988 AuxInfo=1/0/N:17,15,16,13,14,12,10,11,8,7,9,6,1,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s5;s1s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006930 0.000000 6.255192 6.271684 0.000000 5.216196 6.283208 2.195211 0.000000 5.128539 5.572693 1.254805 1.254759 0.000000 2.720180 1.363197 4.940868 4.941664 4.209755 0.000000 3.992324 1.383803 6.904060 7.110998 6.324736 2.349975 0.000000 3.995163 4.152799 2.305996 2.305938 1.419927 2.789828 4.940890 0.000000 1.725279 2.403817 4.721579 4.122566 3.714507 1.394900 3.440025 2.416008 0.000000 4.012758 2.373072 4.121143 4.721532 3.713949 1.394770 2.942102 2.416061 2.415897 0.000000 2.694020 3.670349 3.570146 2.728483 2.438182 2.415967 4.612828 1.394791 1.394853 2.789611 0.000000 4.514964 3.650538 2.726815 3.569478 2.437212 2.416149 4.254620 1.394896 2.789840 1.395070 2.415936 0.000000 4.154638 2.386692 6.824007 6.953957 6.235537 2.844940 1.383482 4.953531 3.630960 3.350500 4.626614 4.409988 0.000000 5.199098 2.386295 7.911797 8.323951 7.453220 3.495692 1.383417 6.080813 4.699204 3.838668 5.870244 5.207165 2.415864 0.000000 5.474461 3.658507 7.793555 8.081092 7.326084 4.189061 2.396168 6.126083 5.004853 4.476516 5.919347 5.479904 1.394988 2.789697 0.000000 6.303924 3.658185 8.761686 9.286200 8.386816 4.655505 2.396097 7.068702 5.826384 4.852583 6.934854 6.139588 2.789747 1.394879 2.415992 0.000000 6.419416 4.150568 8.708528 9.178311 8.330610 4.933326 2.766765 7.088209 5.952278 5.118519 6.955683 6.257133 2.416080 2.415913 1.394930 1.394800 0.000000 4.885120 2.623428 4.765565 5.674090 4.579137 2.165419 2.842175 3.393959 3.407593 1.086867 3.876307 2.143911 3.408767 3.376914 4.311593 4.286297 4.686704 0.000000 2.812516 4.543528 3.932499 2.445009 2.684875 3.394126 5.504993 2.167639 2.143383 3.877465 1.088010 3.409499 5.430528 6.799646 6.707669 7.857282 7.817648 4.964218 0.000000 5.601544 4.504595 2.459512 3.945689 2.698352 3.386987 4.950465 2.176238 3.876296 2.133062 3.414269 1.086953 5.088922 5.738779 5.993084 6.553759 6.666577 2.431296 4.328928 0.000000 3.583059 2.654615 6.274082 6.174498 5.581221 2.681660 2.167539 4.371308 3.079557 3.295136 3.929666 4.100800 1.085687 3.409375 2.137859 3.875049 3.389590 3.663657 4.621797 4.874823 0.000000 5.487352 2.630022 8.218658 8.664328 7.778808 3.790094 2.153132 6.402043 5.015082 4.109599 6.201649 5.495535 3.400403 1.085834 3.875530 2.152984 3.399313 3.580658 7.137783 5.999354 4.310952 0.000000 5.942594 4.537594 8.016974 8.245842 7.562043 4.882807 3.382650 6.479194 5.515313 5.131797 6.283935 5.950109 2.154449 3.875860 1.086170 3.400202 2.154119 5.061812 6.980677 6.428656 2.456592 4.961692 0.000000 7.259362 4.536872 9.629895 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73233 -18.82657 -18.79954 -18.79931 -14.22131 -10.01090 -9.99413 -9.98542 -9.98468 -9.95396 -9.94876 -9.94594 -9.92334 -9.92326 -9.92246 -9.92172 -9.91755 -9.21292 -7.03872 -7.02482 -7.02381 -1.15068 -1.04108 -0.97983 -0.86470 -0.82232 -0.80894 -0.76577 -0.71366 -0.71038 -0.70478 -0.66110 -0.60485 -0.58749 -0.57791 -0.54963 -0.52915 -0.50010 -0.49712 -0.49201 -0.47033 -0.44937 -0.44126 -0.43996 -0.42460 -0.42183 -0.41648 -0.40255 -0.39517 -0.38158 -0.36237 -0.35148 -0.33867 -0.32831 -0.32527 -0.30772 -0.29554 -0.27517 -0.26647 -0.26606 -0.25094 -0.24832 -0.23998 -0.22628 -0.13935 -0.07942 -0.05608 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AuxInfo=1/0/N:17,15,16,13,14,12,10,11,8,7,9,6,1,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s5;s1s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956045 0.000000 6.413962 6.399371 0.000000 5.328040 6.365132 2.284169 0.000000 5.261083 5.672743 1.293423 1.292944 0.000000 2.795927 1.391860 5.022355 5.022000 4.283992 0.000000 4.338972 1.430381 7.110878 7.434757 6.585155 2.456654 0.000000 4.087352 4.197089 2.374134 2.376353 1.476047 2.807952 5.133570 0.000000 1.806571 2.396882 4.790989 4.165954 3.763534 1.423455 3.714937 2.417479 0.000000 4.115209 2.482275 4.178956 4.803000 3.776459 1.419580 2.946129 2.427072 2.452533 0.000000 2.777423 3.693462 3.647073 2.767126 2.487335 2.457713 4.902630 1.413701 1.399606 2.838866 0.000000 4.632140 3.748482 2.775199 3.652060 2.493771 2.450636 4.344963 1.412053 2.825603 1.404449 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8.573664 5.024581 0.000000 5.724354 4.658127 2.434012 3.978362 2.694986 3.450320 5.036702 2.169218 3.917801 2.184073 3.448943 1.092590 5.048996 5.988803 6.013198 6.819253 6.830581 2.526304 4.337653 0.000000 4.886590 2.721709 6.619700 7.090085 6.209048 2.950536 2.181678 4.911976 4.014835 3.037406 4.890746 4.120039 1.094851 3.453906 2.187066 3.930063 3.450988 2.808768 5.827264 4.672543 0.000000 5.011019 2.610907 8.329596 8.544428 7.768743 3.737723 2.166972 6.341529 4.764813 4.318885 5.990767 5.640522 3.446678 1.093821 3.927737 2.196203 3.455362 4.021067 6.856815 6.315148 4.341613 0.000000 7.200612 4.639512 8.574236 9.404827 8.398746 5.185599 3.422175 7.165972 6.417617 5.016025 7.316677 6.116523 2.171125 3.929367 1.095151 3.442773 2.181576 4.308119 8.298202 6.375253 2.512841 5.022769 0.000000 7.296657 4.586059 9.972535 10.562620 9.627528 5.684561 3.421014 8.229356 6.925733 5.896925 8.109334 7.245778 3.930520 2.172672 3.442720 1.095047 2.180772 5.195967 9.066705 7.678731 5.025033 2.528774 4.349827 0.000000 8.160591 5.327333 10.068278 10.915849 9.881967 6.223990 3.900882 8.555320 7.560599 6.161861 8.631860 7.430342 3.444843 3.444781 2.180154 2.179858 1.094875 5.304779 9.646046 7.696544 4.355491 4.363097 2.513556 2.513076 0.000000 0.7659681 0.2144613 0.1764296 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38606 LenC2= 6492 LenP2D= 21467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.39D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1201.05254981328 -1201.05965878706 -0.007108973776 -1201.38267677247 -0.323017985404 -1201.34656339463 0.036113377840 -1201.35856936223 -0.012005967602 -1201.42235267370 -0.063783311470 -1201.42438994235 -0.002037268649 -1201.42455695978 -0.000167017435 -1201.42462192436 -0.000064964579 -1201.42462417708 -0.000002252723 -1201.42452968268 0.000094494405 -1201.42452992847 -0.000000245790 -1201.42452975412 0.000000174353 -1201.42452995856 -0.000000204443 -1201.42453008400 -0.000000125443 -1201.42453008571 -0.000000001711 -1201.42453008599 -0.000000000272 -1201.42453008603 -0.000000000041 -1201.42453008602 0.000000000004 -1201.42453009 19 1.197968875822e+03 -5.268438459759e+03 1.646619990966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 4160749568 MDV= 3981717275 LenX= 3981717275 LenY= 3981679198 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08808021e+00 -3.52126067e-01 1.55948997e-01 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011890637 0.035135617 -0.008922317 -0.003935677 0.030642204 0.019694664 0.005910572 -0.049107420 0.015371188 0.028010848 0.037778055 -0.022855170 0.002693661 -0.000018430 -0.001077916 0.001331487 -0.009257386 0.000087681 -0.001366611 -0.004141746 -0.000621836 -0.023827625 0.007646408 0.005024309 0.015115936 -0.016197160 0.004277740 0.010680051 -0.011808767 0.001128278 0.005837559 0.012940147 -0.004811086 -0.008277766 -0.016672341 0.009076868 0.003086403 -0.003505464 -0.022838817 -0.009761636 0.001387792 0.018390778 -0.000016568 -0.002079395 -0.008870475 -0.008328873 -0.001453943 0.004338544 -0.011452052 -0.008109292 -0.006389746 -0.005674757 -0.000172243 0.001187990 0.004707762 -0.000281134 -0.001693806 0.006483482 -0.002676005 -0.000833921 0.006622603 0.002928381 -0.000384569 0.002520269 0.002639677 0.005378264 0.000742487 -0.001012393 -0.005958947 -0.004526728 -0.001323911 0.003895325 -0.004684190 -0.003281252 -0.002593023 0.049107420 0.012705005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1201.44704538408 -1201.44724588526 -0.000200501188 -1201.44724171664 0.000004168629 -1201.44724733798 -0.000005621348 -1201.44724516675 0.000002171228 -1201.44723063835 0.000014528401 -1201.44724494711 -0.000014308757 -1201.44724583988 -0.000000892769 -1201.44724594065 -0.000000100774 -1201.44724594245 -0.000000001799 -1201.44724594271 -0.000000000262 -1201.44724594278 -0.000000000064 -1201.44724594281 -0.000000000028 -1201.44724594 13 1.196720282093e+03 -5.196931407717e+03 1.611775092547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 4160749568 MDV= 3981717275 LenX= 3981717275 LenY= 3981679198 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723585 -18.839919 -18.802296 -18.802201 -14.214210 -10.018922 -9.997245 -9.995459 -9.985255 -9.955182 -9.952463 -9.950117 -9.937235 -9.935917 -9.934948 -9.934400 -9.931117 -9.202379 -7.028665 -7.014361 -7.013541 -1.111195 -1.024258 -0.955829 -0.845234 -0.805619 -0.798181 -0.750901 -0.712138 -0.706669 -0.703525 -0.653946 -0.603417 -0.584147 -0.574230 -0.544937 -0.525996 -0.497005 -0.480992 -0.472268 -0.471774 -0.445586 -0.437436 -0.435276 -0.424449 -0.418262 -0.410161 -0.404974 -0.396232 -0.380095 -0.359611 -0.350576 -0.343576 -0.326287 -0.323188 -0.316247 -0.285812 -0.271258 -0.262912 -0.259688 -0.254501 -0.249942 -0.240942 -0.228691 -0.141137 -0.080544 -0.065726 -0.064289 -0.049780 -0.037814 0.041802 0.061801 0.063309 0.071813 0.086450 0.103877 0.112229 0.118526 0.126470 0.130013 0.132150 0.138045 0.149513 0.158311 0.181753 0.186574 0.190729 0.198799 0.217019 0.230619 0.242053 0.252223 0.257429 0.269022 0.277730 0.285741 0.291939 0.304908 0.306535 0.313453 0.324294 0.331131 0.335179 0.336195 0.343716 0.347221 0.352517 0.361838 0.367582 0.371068 0.373499 0.384860 0.387349 0.392101 0.400130 0.414504 0.421734 0.431186 0.444053 0.456775 0.467687 0.492228 0.501894 0.512386 0.522585 0.526868 0.562126 0.566067 0.575999 0.582397 0.587412 0.594162 0.603977 0.630025 0.640183 0.661138 0.663476 0.672133 0.686194 0.690188 0.713662 0.727719 0.731992 0.760406 0.818881 0.850225 0.862516 0.876462 0.887073 0.887735 0.897168 0.913675 0.929270 0.944526 0.956937 0.997297 1.015553 1.037753 1.060929 1.082714 1.113754 1.148347 1.195585 1.206063 1.246350 1.274561 1.315792 1.375968 1.412528 1.457689 1.537047 1.744921 1.782448 5.859630 5.893447 5.895650 8.821900 22.210795 22.273673 22.488577 22.491745 22.530857 22.544366 22.594693 22.601537 22.632585 22.672767 22.734312 22.740078 31.341974 41.445173 41.541364 41.554571 217.726807 137.016876 29.115008 29.116773 29.116976 22.046868 15.956281 15.955055 15.956811 15.954521 15.953544 15.954397 15.954236 15.954540 15.956140 15.955958 15.954908 15.956213 21.398431 20.478715 20.497895 20.498584 2.492035 2.553622 2.815325 1.790294 1.586991 2.331700 1.931377 1.918228 1.641614 1.929596 2.010558 1.675253 1.632129 1.693093 1.844175 1.403122 2.216800 1.612214 1.407599 1.645621 1.485962 2.340632 1.420414 1.399498 1.704565 1.583032 1.324792 1.330774 1.611941 1.440052 1.471484 1.467177 1.675264 1.574087 1.698430 2.407375 2.347374 1.555894 2.376545 1.189801 1.670467 2.584451 1.820050 2.484450 1.466510 1.635089 1.431814 1.984733 2.701839 2.400296 2.872056 1.878237 1.899350 1.582986 1.625060 1.301955 1.189301 1.306380 1.491686 1.460409 1.833432 2.049872 2.408587 1.494611 1.491453 2.144737 1.280337 1.650509 1.379008 1.873315 1.459002 1.461275 1.401138 1.580316 1.510785 1.527689 1.640390 1.618395 1.431346 1.879373 1.619005 1.927228 1.692777 1.478941 1.646774 1.556445 1.952181 1.890869 1.932630 2.108190 1.602933 2.357026 1.975528 1.725903 2.162359 1.735833 1.688907 2.112126 1.853647 2.115935 2.094749 1.842762 2.688208 2.242282 2.590159 2.732369 2.133579 2.341702 2.491903 2.593905 2.912723 2.624490 1.952130 2.045082 2.502891 2.858970 2.516163 2.867628 2.832647 2.772837 2.492181 2.473258 2.429278 2.252913 2.815694 2.766676 2.726529 2.768833 2.818185 2.858584 2.787219 2.934440 2.802018 2.851386 3.013455 3.008462 3.060300 2.951004 2.789626 3.161445 2.577297 2.658780 2.771584 2.837051 2.996420 3.064875 3.993253 2.981294 2.901228 4.856046 5.367757 5.490653 16.516543 16.577668 16.514389 34.875167 57.408635 57.407057 57.406094 57.408596 57.406152 57.407617 57.394502 57.392989 57.394966 57.400111 57.383967 57.381805 80.066524 105.851979 105.840117 105.838344 561.961770 1.196720282093D+03 PT2063.300S 2017-06-19T22:19:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N C C C C C C C C C C C C H H H H H H H H 0.055755 -0.268143 -0.198488 -0.199506 0.025266 0.476819 0.354637 0.424950 -0.350291 -0.291131 -0.382339 -0.378028 -0.358971 -0.383265 -0.213099 -0.193512 -0.247724 0.274190 0.312511 0.293709 0.261488 0.265778 0.239631 0.240298 0.239465 0.00000 -10.01892 -9.99725 -9.99546 -9.98525 -9.95518 -9.95246 -9.95012 -9.93724 -9.93592 -9.93495 -9.93440 -9.93112 -9.20238 -7.02867 -7.01436 -7.01354 -1.11120 -1.02426 -0.95583 -0.84523 -0.80562 -0.79818 -0.75090 -0.71214 -0.70667 -0.70353 -0.65395 -0.60342 -0.58415 -0.57423 -0.54494 -0.52600 -0.49700 -0.48099 -0.47227 -0.47177 -0.44559 -0.43744 -0.43528 -0.42445 -0.41826 -0.41016 -0.40497 -0.39623 -0.38010 -0.35961 -0.35058 -0.34358 -0.32629 -0.32319 -0.31625 -0.28581 -0.27126 -0.26291 -0.25969 -0.25450 -0.24994 -0.24094 -0.22869 -0.14114 -0.08054 -0.06573 -0.06429 -0.04978 -0.03781 0.04180 0.06180 0.06331 0.07181 0.08645 0.10388 0.11223 0.11853 0.12647 0.13001 0.13215 0.13804 0.14951 0.15831 0.18175 0.18657 0.19073 0.19880 0.21702 0.23062 0.24205 0.25222 0.25743 0.26902 0.27773 0.28574 0.29194 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97491 1.00975 1.09477 0.92191 1.80298 1.78176 1.80246 0.22693 0.22892 0.22769 0.93028 0.65681 0.91577 0.93309 0.55207 0.96593 1.13227 0.85939 0.94174 0.90563 0.96790 1.19278 1.28929 0.15915 0.36609 0.45668 1.13276 0.85882 0.99127 0.92992 1.35559 0.88562 1.04407 0.44547 0.19288 0.37396 1.13276 0.85882 0.99142 0.92997 1.13208 1.11034 1.04279 0.32454 0.31328 0.37282 1.15966 0.83047 0.89410 0.64563 0.99858 0.94723 0.96412 0.16623 0.05992 0.31426 1.17445 0.81395 0.77812 0.28236 0.77974 0.93945 0.81240 -0.08382 -0.14884 0.18271 1.17446 0.81401 0.77450 0.32800 0.79391 0.80369 0.93225 -0.01874 0.10885 -0.06116 1.17436 0.81403 0.76612 0.35871 0.79065 0.93297 0.86027 -0.08850 -0.24471 0.22881 1.17440 0.81392 0.73371 0.75546 0.93831 0.77194 0.85112 0.06181 -0.05891 0.26123 1.17432 0.81411 0.75015 0.52715 0.94168 0.90447 0.79055 0.08305 0.05040 0.25434 1.17436 0.81402 0.75441 0.54972 0.93752 0.93076 0.75486 0.12418 0.12341 0.19938 1.17438 0.81405 0.75506 0.56677 0.90933 0.96283 0.74213 0.09371 0.14215 0.21155 1.17435 0.81411 0.75187 0.52828 0.91384 0.82695 0.88626 0.14372 0.18505 0.13671 1.17437 0.81410 0.75312 0.55140 0.88343 0.83310 0.90535 0.06244 0.20515 0.19243 1.17443 0.81415 0.75727 0.52450 0.87837 0.81169 0.91019 -0.00486 0.19619 0.13600 1.17443 0.81416 0.75826 0.51912 0.89779 0.80365 0.89861 0.11078 0.13901 0.07435 1.17442 0.81418 0.75566 0.53583 0.90563 0.81822 0.88017 0.13969 0.19328 0.02333 0.50943 0.20907 0.50114 0.18649 0.50541 0.20386 0.51183 0.21949 0.51038 0.22520 0.51451 0.24844 0.51454 0.24810 0.51459 0.24804 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 24 25 Cl O O O N C C C C C C C C C C C C H H H H H H H H 0.006136 -0.270909 -0.210377 -0.208822 0.019794 0.469471 0.350228 0.407289 -0.302985 -0.290215 -0.362602 -0.371964 -0.361140 -0.374906 -0.197928 -0.190162 -0.240396 0.281501 0.312368 0.290733 0.268683 0.264421 0.237049 0.237365 0.237368 0.00000 -2.58015268e+00 -5.81269598e-01 -1.22773969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5581 -1.4774 -0.3121 6.7297 -120.0109 -107.9045 -99.2148 11.6543 -1.5384 2.7221 -10.9675 1.1389 9.8286 11.6543 -1.5384 2.7221 -259.2902 -70.8109 -12.3498 -16.2298 -17.6835 5.0707 -17.1029 -27.4205 -6.4470 -11.1142 -6279.0917 -1473.9927 -320.9788 144.3995 -207.5471 -128.1744 -71.8610 -122.8906 -54.9549 -1247.8487 -937.7946 -300.6388 26.8839 -26.2910 -44.9345 0 -1201.4472459 6.636E-9 1.03E-4 -8.1540712,0.8467248,7.3073464,8.6647089,-1.1437526,2.0238379 C01 [X(C12H8Cl1N1O3)] -2.5801527 -0.5812696 -0.122774 @ 0.000018575 0.000060400 0.000010018 0.000074581 0.000275567 0.000104552 -0.000067542 0.000257654 0.000004979 -0.000221616 -0.000189200 0.000007731 0.000407094 -0.000113870 -0.000010224 0.000181017 -0.000031940 0.000009560 -0.000282234 -0.000297828 -0.000139496 -0.000170514 0.000043615 0.000008448 -0.000134390 -0.000191892 0.000001881 -0.000047359 -0.000015670 -0.000016570 0.000081538 0.000070515 0.000000684 0.000010326 0.000046440 0.000001519 0.000079269 0.000071529 0.000070610 0.000103311 0.000066771 -0.000019004 0.000005630 0.000003677 -0.000008485 -0.000041729 -0.000030008 -0.000006326 0.000005845 0.000020190 0.000020842 0.000027097 -0.000000978 0.000004635 -0.000005616 -0.000014604 0.000008507 0.000016355 -0.000000354 -0.000005386 -0.000035229 -0.000004154 -0.000014094 -0.000012148 -0.000014782 -0.000007692 -0.000011152 -0.000003035 0.000005612 0.000006602 -0.000002383 -0.000011217 0.000012287 -0.000005660 -0.000021085 241.58629999999988 AuxInfo=1/0/N:17,15,16,13,14,12,10,11,8,7,9,6,1,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s5;s1s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092603 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58629999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,10,11,8,7,9,6,1,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s5;s1s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14012.inp" -scrdir="/scratch/" chk=000092603-Freq.chk nprocshared=8 mem=31GB #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 000092603 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000423 0.000112 0.093103 0.034056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.765050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.9887722556 194 452 194 64 64 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 25 25 25 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 0 0 241.58629999999988 AuxInfo=1/0/N:17,15,16,13,14,12,10,11,8,7,9,6,1,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s5;s1s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956045 0.000000 6.413963 6.399371 0.000000 5.328040 6.365132 2.284170 0.000000 5.261084 5.672742 1.293423 1.292945 0.000000 2.795928 1.391859 5.022355 5.022000 4.283992 0.000000 4.338972 1.430381 7.110878 7.434757 6.585155 2.456654 0.000000 4.087353 4.197089 2.374133 2.376353 1.476046 2.807953 5.133570 0.000000 1.806571 2.396881 4.790989 4.165953 3.763534 1.423455 3.714938 2.417479 0.000000 4.115209 2.482275 4.178956 4.803000 3.776458 1.419580 2.946129 2.427072 2.452533 0.000000 2.777424 3.693462 3.647072 2.767126 2.487335 2.457713 4.902630 1.413701 1.399606 2.838866 0.000000 4.632140 3.748482 2.775199 3.652060 2.493771 2.450636 4.344963 1.412053 2.825603 1.404449 2.469252 0.000000 5.110715 2.475383 7.177051 7.700175 6.780726 3.093287 1.412056 5.411732 4.337580 3.231616 5.363245 4.509671 0.000000 5.186239 2.416607 8.136127 8.507710 7.649820 3.554357 1.408463 6.209197 4.758832 3.985391 5.973492 5.373984 2.466148 0.000000 6.467369 3.749626 8.265612 8.991371 8.003227 4.451042 2.429068 6.682675 5.737943 4.410039 6.741907 5.647719 1.412586 2.834261 0.000000 6.527081 3.712370 9.108049 9.689401 8.749241 4.782460 2.428221 7.341324 6.061774 4.987652 7.235193 6.357263 2.835488 1.413447 2.449126 0.000000 7.079271 4.232836 9.167119 9.907198 8.907408 5.146513 2.806006 7.548068 6.474537 5.164762 7.567669 6.476047 2.454280 2.453690 1.415180 1.414535 0.000000 4.971027 2.741051 4.843543 5.776355 4.662106 2.175241 2.646467 3.423436 3.441441 1.093321 3.932054 2.171392 2.770274 3.528422 3.704373 4.300128 4.374341 0.000000 2.934245 4.576934 3.975212 2.427029 2.690973 3.456934 5.863553 2.175133 2.181340 3.931351 1.092724 3.451671 6.342437 6.912069 7.738647 8.210273 8.573664 5.024581 0.000000 5.724355 4.658127 2.434012 3.978363 2.694986 3.450320 5.036702 2.169218 3.917801 2.184073 3.448943 1.092590 5.048996 5.988803 6.013198 6.819253 6.830581 2.526303 4.337653 0.000000 4.886591 2.721709 6.619700 7.090086 6.209048 2.950536 2.181678 4.911976 4.014836 3.037406 4.890747 4.120040 1.094850 3.453906 2.187065 3.930063 3.450988 2.808768 5.827265 4.672543 0.000000 5.011019 2.610907 8.329595 8.544428 7.768743 3.737722 2.166972 6.341530 4.764813 4.318885 5.990767 5.640522 3.446678 1.093821 3.927737 2.196203 3.455363 4.021068 6.856814 6.315148 4.341613 0.000000 7.200612 4.639512 8.574236 9.404827 8.398746 5.185599 3.422174 7.165972 6.417618 5.016025 7.316677 6.116523 2.171125 3.929367 1.095151 3.442773 2.181576 4.308119 8.298202 6.375253 2.512840 5.022769 0.000000 7.296656 4.586059 9.972534 10.562620 9.627527 5.684561 3.421013 8.229356 6.925733 5.896925 8.109334 7.245777 3.930520 2.172671 3.442721 1.095047 2.180772 5.195967 9.066705 7.678731 5.025032 2.528774 4.349827 0.000000 8.160591 5.327333 10.068278 10.915850 9.881967 6.223990 3.900882 8.555320 7.560599 6.161861 8.631861 7.430342 3.444844 3.444782 2.180155 2.179858 1.094876 5.304779 9.646047 7.696544 4.355491 4.363098 2.513556 2.513076 0.000000 C12H8ClNO3 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 0 0 241.58629999999988 AuxInfo=1/0/N:17,15,16,13,14,12,10,11,8,7,9,6,1,5,3,4,2/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25ClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s2;s5;s1s6;s6;s8s9;s8s10;s7;s7;s13;s14;s15s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7659680 0.2144613 0.1764296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38606 LenC2= 6492 LenP2D= 21467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.39D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1201.07722493436 -1201.03243918398 0.044785750378 -1201.39334416019 -0.360904976209 -1201.32770929559 0.065634864603 -1201.35746957545 -0.029760279860 -1201.44276728131 -0.085297705862 -1201.44594390002 -0.003176618710 -1201.44687536439 -0.000931464370 -1201.44704171581 -0.000166351421 -1201.44704555692 -0.000003841111 -1201.44720527516 -0.000159718241 -1201.44720518758 0.000000087588 -1201.44720539031 -0.000000202731 -1201.44720556806 -0.000000177757 -1201.44720559149 -0.000000023427 -1201.44720559820 -0.000000006712 -1201.44720559952 -0.000000001315 -1201.44720559954 -0.000000000018 -1201.44720559959 -0.000000000051 -1201.44720560 19 1.196720582104e+03 -5.196932002534e+03 1.611775442576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739950. IVT= 134540 IEndB= 134540 NGot= 4160749568 MDV= 3981716959 LenX= 3981716959 LenY= 3981678882 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613054. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 8.19D+02 2.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 4.84D+02 5.69D+00. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 1.58D+00 2.39D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 3.11D-03 5.79D-03. 65 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 7.13D-07 9.37D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 5.47D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 1.58D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.213 -0.618 157.089 -10.139 -6.437 91.421 495.759 -2.371 381.578 -33.128 -13.278 170.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT966.800S 2017-06-19T22:21:25.000+02:00 -100.72359 -18.83992 -18.80230 -18.80220 -14.21421 -10.01890 -9.99723 -9.99546 -9.98524 -9.95516 -9.95245 -9.95010 -9.93724 -9.93592 -9.93495 -9.93441 -9.93111 -9.20238 -7.02867 -7.01436 -7.01354 -1.11119 -1.02426 -0.95583 -0.84522 -0.80562 -0.79818 -0.75090 -0.71214 -0.70667 -0.70352 -0.65394 -0.60341 -0.58415 -0.57423 -0.54493 -0.52599 -0.49700 -0.48099 -0.47227 -0.47177 -0.44559 -0.43743 -0.43527 -0.42445 -0.41826 -0.41015 -0.40497 -0.39622 -0.38009 -0.35960 -0.35057 -0.34357 -0.32628 -0.32318 -0.31624 -0.28581 -0.27126 -0.26291 -0.25969 -0.25451 -0.24994 -0.24094 -0.22869 -0.14113 -0.08053 -0.06573 -0.06429 -0.04977 -0.03780 0.04180 0.06181 0.06331 0.07182 0.08646 0.10388 0.11223 0.11852 0.12647 0.13001 0.13215 0.13806 0.14952 0.15834 0.18174 0.18657 0.19072 0.19877 0.21703 0.23071 0.24206 0.25224 0.25749 0.26909 0.27774 0.28576 0.29194 0.30491 0.30652 0.31343 0.32430 0.33114 0.33520 0.33622 0.34374 0.34727 0.35255 0.36199 0.36764 0.37107 0.37350 0.38486 0.38734 0.39213 0.40012 0.41452 0.42174 0.43118 0.44408 0.45678 0.46769 0.49223 0.50189 0.51240 0.52260 0.52686 0.56213 0.56607 0.57599 0.58241 0.58741 0.59417 0.60399 0.62995 0.64020 0.66112 0.66348 0.67213 0.68621 0.69019 0.71367 0.72774 0.73203 0.76045 0.81886 0.85023 0.86252 0.87646 0.88709 0.88773 0.89716 0.91370 0.92927 0.94453 0.95694 0.99729 1.01556 1.03778 1.06096 1.08275 1.11375 1.14833 1.19563 1.20606 1.24633 1.27457 1.31579 1.37597 1.41253 1.45770 1.53704 1.74491 1.78245 5.85965 5.89344 5.89571 8.82191 22.21081 22.27367 22.48858 22.49176 22.53085 22.54438 22.59471 22.60154 22.63258 22.67278 22.73433 22.74008 31.34198 41.44517 41.54136 41.55457 217.72681 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 24 25 Cl O O O N C C C C C C C C C C C C H H H H H H H H 0.006067 -0.270910 -0.210400 -0.208816 0.019781 0.469563 0.350248 0.407325 -0.302961 -0.290163 -0.362501 -0.372031 -0.361211 -0.374973 -0.197919 -0.190168 -0.240366 0.281460 0.312322 0.290726 0.268700 0.264445 0.237042 0.237374 0.237366 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 O O O N C C C C C C C C C C C C 0.006067 -0.270910 -0.210400 -0.208816 0.019781 0.469563 0.350248 0.407325 -0.302961 -0.008704 -0.050179 -0.081305 -0.092511 -0.110528 0.039123 0.047206 -0.003000 0.00000 2.61409229e+00 -4.18689018e-01 -4.18029031e-02 2.62213340e+02 -6.17749277e-01 1.57088737e+02 -1.01388526e+01 -6.43722800e+00 9.14207551e+01 -6.9097 -3.5103 -0.0013 -0.0012 -0.0010 2.4461 22.2117 38.0874 59.0476 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 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|A|A|A|A|A|A 22.1866 38.0749 59.0415 63.0953 109.4300 156.2212 169.5447 177.8183 229.3009 298.3723 317.2484 345.3945 409.5846 411.8562 426.7749 445.7509 489.5160 521.8745 529.5594 606.4135 608.5319 632.3579 679.2932 686.0987 694.4010 723.4680 734.3532 772.7433 815.7864 832.4861 842.4500 871.4126 916.0029 920.7288 971.6399 979.9000 987.9196 994.3974 1018.9453 1029.0201 1076.1565 1102.4928 1139.8634 1153.1652 1172.8478 1181.6187 1211.3863 1241.2258 1254.5473 1307.2047 1354.3482 1381.6580 1396.0116 1413.6330 1441.7879 1462.8136 1470.6499 1579.0804 1590.8126 1598.9130 1609.6191 3137.3910 3146.3821 3158.4269 3166.6890 3168.5524 3179.0231 3186.2684 3190.8710 4.9312 5.4390 6.8352 13.9165 7.2463 15.7088 5.5457 7.5535 6.0833 6.7341 8.9925 10.4160 3.3631 5.0735 8.7232 3.4332 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