Gaussian 09 GINC-KIMIK2031 CBGUSER 000093444 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.2993999999999 0 1 AuxInfo=1/0/N:19,17,18,12,13,9,8,10,11,15,14,16,3,4,1,2,6,5,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s11;s6s10;s7s14s15;s12;s13;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7904.inp" -scrdir="/scratch/" chk=000093444.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 000093444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 14 15 17 17 18 18 19 10 11 12 13 14 15 16 9 10 11 12 13 15 14 17 18 16 16 19 20 19 21 22 1.7445 1.7441 1.7311 1.7311 1.7431 1.7432 1.7434 1.4553 1.3961 1.3961 1.395 1.3949 1.395 1.395 1.395 1.3949 1.3948 1.3949 1.395 1.0871 1.3951 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 4 4 9 5 5 11 6 6 10 7 7 14 12 12 19 13 13 19 17 17 18 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 9 17 17 9 18 18 11 16 16 10 16 16 14 15 15 19 20 20 19 21 21 18 22 22 120.0569 120.1088 119.8343 120.0053 120.0025 119.9922 119.5331 120.3902 120.0768 119.4795 120.4356 120.0849 122.3007 117.6859 120.0134 122.304 117.6892 120.0068 119.8765 120.1258 119.9976 119.9165 120.0799 120.0036 119.9829 120.0143 120.0028 119.9868 120.9977 119.0156 119.999 120.9973 119.0038 120.0019 119.9962 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 4 4 9 9 5 5 11 11 6 6 10 10 12 12 20 20 13 13 21 21 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 3 17 3 17 4 18 4 18 6 16 6 16 5 16 5 16 19 20 19 20 19 21 19 21 7 15 7 15 7 14 7 14 18 22 18 22 17 22 17 22 89.9971 -90.0306 -90.0074 89.9649 -0.042 -179.995 179.9625 0.0095 -0.0593 179.9855 179.9362 -0.019 -0.0569 179.9913 179.9708 0.019 0.0051 -179.9676 179.9774 0.0047 0.0852 -179.9431 -179.9621 0.0095 -0.0154 -179.9452 179.9394 0.0095 -179.9872 0.0257 -0.0332 179.9796 -179.9881 0.0153 -0.0142 179.9892 0.0513 -179.9202 179.981 0.0095 -0.0189 179.9526 -179.9905 -0.019 0.0237 -179.9844 -179.9889 0.003 0.0 -179.9919 179.9966 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 11026 NPrTT= 51761 LenC2= 8853 LenP2D= 26367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.76D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01357 0.01891 0.01894 0.02142 0.02147 0.02148 0.02152 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.14979 0.16000 0.16000 0.16283 0.22179 0.23506 0.24992 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25007 0.25104 0.25407 0.27856 0.31046 0.31134 0.31160 0.31188 0.31891 0.32398 0.35151 0.35176 0.35283 0.37606 0.42395 0.42576 0.42647 0.42741 0.46307 0.46377 0.46451 0.46462 0.46470 0.46478 0.46523 0.50588 RFO step: Lambda=-7.25509722D-06. 1 2 0.00079178 0.00000056 0.00000044 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.40754 3.40754 3.43363 3.43363 3.39822 3.39821 3.39672 2.82962 2.67510 2.67510 2.67849 2.67850 2.67032 2.67032 2.65965 2.65965 2.67431 2.67432 2.66836 2.06588 2.66836 2.06588 2.06840 2.11291 2.11289 2.05738 2.12573 2.12573 2.03172 2.07039 2.09088 2.12191 2.07041 2.09087 2.12191 2.07640 2.06566 2.14112 2.07639 2.06567 2.14113 2.10239 2.09511 2.08569 2.10236 2.09514 2.08568 2.09469 2.09470 2.09379 2.07403 2.09527 2.11388 2.07403 2.09527 2.11388 2.10434 2.08942 2.08942 1.57078 -1.57075 -1.57085 1.57080 -0.00001 3.14157 -3.14156 0.00001 -0.00007 -3.14152 3.14148 0.00004 0.00001 -3.14151 3.14154 0.00002 -0.00011 3.14157 3.14154 0.00004 -0.00002 3.14152 3.14159 -0.00006 0.00007 -3.14148 3.14151 -0.00004 -3.14157 0.00002 -0.00005 3.14154 -3.14157 0.00003 -0.00007 3.14153 -0.00003 -3.14156 3.14153 -0.00001 0.00006 3.14159 -3.14148 0.00006 0.00002 -3.14157 -3.14157 0.00002 0.00004 -3.14156 -3.14157 0.00002 -0.00025 -0.00025 0.00039 0.00039 -0.00063 -0.00063 -0.00053 -0.00106 0.00004 0.00004 -0.00023 -0.00023 -0.00036 -0.00036 -0.00027 -0.00027 -0.00001 -0.00002 0.00001 -0.00008 0.00001 -0.00008 -0.00008 0.00005 0.00006 -0.00011 0.00016 0.00015 -0.00031 0.00005 -0.00012 0.00006 0.00005 -0.00011 0.00007 0.00005 -0.00033 0.00028 0.00005 -0.00033 0.00028 -0.00014 0.00015 -0.00001 -0.00013 0.00014 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00006 -0.00015 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00098 0.00098 0.00219 0.00219 0.00036 0.00036 0.00047 -0.00107 -0.00029 -0.00029 -0.00025 -0.00025 -0.00043 -0.00043 -0.00040 -0.00040 -0.00032 -0.00032 -0.00004 -0.00022 -0.00005 -0.00022 -0.00003 0.00026 0.00025 -0.00051 0.00070 0.00070 -0.00140 -0.00043 0.00005 0.00037 -0.00042 0.00005 0.00038 -0.00060 -0.00052 0.00112 -0.00060 -0.00052 0.00112 0.00023 -0.00011 -0.00012 0.00022 -0.00010 -0.00012 0.00000 0.00000 0.00001 -0.00039 0.00000 0.00039 -0.00039 -0.00001 0.00040 -0.00006 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00006 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00006 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00124 -0.00125 0.00033 0.00033 -0.00219 -0.00219 -0.00190 -0.00219 0.00040 0.00040 -0.00031 -0.00031 -0.00050 -0.00051 -0.00032 -0.00032 0.00029 0.00027 0.00017 -0.00007 0.00018 -0.00008 -0.00019 0.00011 0.00012 -0.00024 0.00036 0.00036 -0.00073 0.00048 -0.00061 0.00012 0.00046 -0.00059 0.00013 0.00044 -0.00103 0.00059 0.00045 -0.00103 0.00058 -0.00075 0.00073 0.00002 -0.00072 0.00069 0.00003 0.00005 0.00002 -0.00007 0.00004 0.00061 -0.00065 0.00005 0.00061 -0.00066 -0.00053 0.00026 0.00027 0.00004 -0.00002 0.00012 0.00006 0.00004 0.00005 -0.00004 -0.00002 0.00016 -0.00015 0.00023 -0.00007 0.00007 -0.00010 0.00013 -0.00004 0.00017 -0.00001 0.00011 -0.00007 -0.00003 0.00012 -0.00005 0.00010 -0.00009 -0.00022 0.00021 0.00009 -0.00006 -0.00009 0.00010 0.00007 -0.00006 -0.00010 0.00011 0.00008 0.00000 -0.00013 0.00013 -0.00001 -0.00007 0.00007 -0.00022 -0.00008 -0.00005 -0.00005 -0.00002 -0.00002 -0.00005 -0.00006 -0.00002 -0.00002 -0.00026 -0.00026 0.00252 0.00253 -0.00183 -0.00183 -0.00142 -0.00326 0.00011 0.00011 -0.00056 -0.00056 -0.00093 -0.00093 -0.00072 -0.00072 -0.00004 -0.00005 0.00013 -0.00029 0.00013 -0.00029 -0.00022 0.00037 0.00037 -0.00074 0.00106 0.00106 -0.00212 0.00005 -0.00055 0.00050 0.00004 -0.00055 0.00051 -0.00016 -0.00155 0.00171 -0.00015 -0.00155 0.00170 -0.00052 0.00062 -0.00010 -0.00049 0.00059 -0.00009 0.00005 0.00001 -0.00006 -0.00035 0.00061 -0.00026 -0.00035 0.00060 -0.00026 -0.00059 0.00029 0.00030 0.00002 -0.00003 0.00008 0.00003 0.00001 0.00005 -0.00005 -0.00001 0.00013 -0.00012 0.00019 -0.00006 0.00005 -0.00008 0.00010 -0.00003 0.00013 -0.00001 0.00009 -0.00006 -0.00003 0.00011 -0.00006 0.00007 -0.00009 -0.00017 0.00016 0.00008 -0.00005 -0.00007 0.00008 0.00006 -0.00005 -0.00008 0.00009 0.00006 0.00001 -0.00010 0.00009 -0.00002 -0.00002 0.00008 -0.00016 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 3.40727 3.40728 3.43616 3.43616 3.39638 3.39638 3.39529 2.82636 2.67521 2.67521 2.67793 2.67793 2.66939 2.66939 2.65893 2.65893 2.67427 2.67426 2.66849 2.06558 2.66849 2.06558 2.06818 2.11328 2.11327 2.05664 2.12680 2.12680 2.02959 2.07044 2.09033 2.12241 2.07045 2.09032 2.12241 2.07624 2.06412 2.14283 2.07624 2.06412 2.14283 2.10187 2.09573 2.08559 2.10187 2.09573 2.08559 2.09474 2.09472 2.09373 2.07368 2.09588 2.11362 2.07368 2.09588 2.11362 2.10375 2.08972 2.08972 1.57080 -1.57078 -1.57077 1.57084 0.00000 -3.14157 3.14157 0.00000 0.00006 3.14155 -3.14152 -0.00002 0.00006 -3.14159 -3.14155 -0.00001 0.00002 3.14157 -3.14156 -0.00002 -0.00004 -3.14156 3.14153 0.00001 -0.00002 3.14153 -3.14152 0.00003 3.14156 -0.00005 0.00002 -3.14159 3.14156 -0.00005 0.00002 -3.14159 -0.00002 3.14153 -3.14157 -0.00002 0.00003 -3.14152 3.14155 0.00000 -0.00002 3.14158 -3.14159 0.00001 -0.00001 3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001062 0.000188 0.003571 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.979816e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 14 15 17 17 18 18 19 10 11 12 13 14 15 16 9 10 11 12 13 15 14 17 18 16 16 19 20 19 21 22 1.8032 1.8032 1.817 1.817 1.7983 1.7983 1.7975 1.4974 1.4156 1.4156 1.4174 1.4174 1.4131 1.4131 1.4074 1.4074 1.4152 1.4152 1.412 1.0932 1.412 1.0932 1.0946 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = -0.0001 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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 4 4 9 5 5 11 6 6 10 7 7 14 12 12 19 13 13 19 17 17 18 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 9 17 17 9 18 18 11 16 16 10 16 16 14 15 15 19 20 20 19 21 21 18 22 22 121.0607 121.0598 117.8795 121.7955 121.7956 116.4089 118.6245 119.7987 121.5768 118.6258 119.7978 121.5764 118.9689 118.3538 122.6773 118.9685 118.3541 122.6775 120.4578 120.0412 119.5011 120.4564 120.0429 119.5007 120.0169 120.0175 119.9656 118.8334 120.0503 121.1163 118.8331 120.0504 121.1165 120.5698 119.7152 119.715 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 4 4 9 9 5 5 11 11 6 6 10 10 12 12 20 20 13 13 21 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 3 17 3 17 4 18 4 18 6 16 6 16 5 16 5 16 19 20 19 20 19 21 19 21 7 15 7 15 7 14 7 14 18 22 18 22 17 22 17 89.999 -89.9974 -90.0033 90.0003 -0.0006 -180.0015 180.0016 0.0007 -0.0042 180.0044 -180.0064 0.0022 0.0005 -179.9953 -180.0029 0.0013 -0.0063 179.999 -180.0029 0.0023 -0.001 -180.0043 180.0 -0.0034 0.0041 180.0063 -180.0046 -0.0024 180.0011 0.0013 -0.0031 -180.003 180.0012 0.0019 -0.0041 -180.0034 -0.0015 180.0018 -180.0037 -0.0004 0.0032 -180.0001 180.0065 0.0032 0.0013 180.0014 -179.9989 0.0012 0.0022 180.0021 -179.9986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.2993999999999 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97497 1.00902 1.09578 0.92204 1.79836 1.78743 1.80220 0.22709 0.22804 0.22718 0.87442 0.73452 0.91824 0.80595 0.61254 0.93738 0.74384 1.22401 0.97497 1.00902 1.09577 0.92204 1.79834 1.78745 1.80220 0.22709 0.22803 0.22718 0.87424 0.73483 0.91824 0.80562 0.61267 0.93731 0.74382 1.22403 0.97468 1.00935 1.09098 0.92733 1.79975 1.80224 1.78656 0.22700 0.22726 0.22807 0.89140 0.91787 0.72386 0.85544 0.94423 0.60137 0.74382 1.22403 0.97468 1.00935 1.09098 0.92732 1.79975 1.80224 1.78656 0.22700 0.22726 0.22807 0.89137 0.91788 0.72389 0.85539 0.94423 0.60141 0.74384 1.22400 0.97490 1.00926 1.09624 0.91544 1.79879 1.78694 1.80226 0.22707 0.22816 0.22741 0.88006 0.72763 0.91670 0.81061 0.60291 0.94832 0.74384 1.22400 0.97490 1.00926 1.09624 0.91545 1.79878 1.78695 1.80226 0.22707 0.22816 0.22741 0.87987 0.72778 0.91669 0.81042 0.60319 0.94835 0.74384 1.22400 0.97492 1.00928 1.09713 0.91289 1.78109 1.80456 1.80226 0.22871 0.22651 0.22740 0.65217 0.95466 0.91676 0.49630 0.90896 0.94709 1.17422 0.81374 0.74933 0.32039 0.92313 0.90430 0.82203 -0.13522 -0.45315 0.21783 1.17421 0.81374 0.74717 0.33805 0.90849 0.83581 0.91088 -0.13088 0.22918 -0.33799 1.17431 0.81377 0.73419 0.71576 0.90175 0.84290 0.85963 0.06217 0.02786 0.24353 1.17431 0.81377 0.73419 0.71579 0.90187 0.84296 0.85968 0.06170 0.02840 0.24353 1.17434 0.81377 0.74292 0.70068 0.92928 0.84042 0.83176 0.06775 0.24943 -0.03032 1.17434 0.81377 0.74292 0.70055 0.92932 0.84044 0.83183 0.06766 0.24942 -0.03034 1.17429 0.81387 0.73470 0.64544 0.90600 0.83529 0.87141 -0.04515 -0.06929 0.23515 1.17429 0.81387 0.73470 0.64557 0.90602 0.83519 0.87139 -0.04581 -0.06879 0.23515 1.17429 0.81387 0.73271 0.68822 0.80521 0.93664 0.86859 -0.04960 -0.06561 0.23326 1.17434 0.81404 0.75309 0.50235 0.90788 0.77571 0.95185 -0.00905 0.22248 0.13480 1.17434 0.81404 0.75309 0.50234 0.90791 0.77572 0.95184 -0.00914 0.22248 0.13488 1.17439 0.81412 0.75767 0.52339 0.95341 0.75328 0.91619 0.14038 0.23165 -0.05308 0.51463 0.22304 0.51465 0.22302 0.51769 0.23639 -3.0632 0.0015 -0.0004 3.0632 -140.8622 -159.0008 -155.3671 0.0002 -0.0027 -0.0092 10.8812 -7.2575 -3.6237 0.0002 -0.0027 -0.0092 -240.5301 0.0130 0.0268 -45.1314 0.0119 0.0032 -58.3456 0.0035 -0.0015 0.0290 -5373.5884 -2476.3888 -1472.7950 -0.0293 0.0047 0.0209 0.0620 0.0633 -0.1452 -1414.9940 -1176.9917 -685.6494 -0.1590 -0.0171 0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2993999999999 AuxInfo=1/0/N:19,17,18,12,13,9,8,10,11,15,14,16,3,4,1,2,6,5,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s11;s6s10;s7s14s15;s12;s13;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538552 0.000000 4.103566 4.103787 0.000000 4.103642 4.103419 5.580480 0.000000 6.419321 3.220731 5.905551 5.905198 0.000000 3.220711 6.419323 5.905364 5.905369 5.567276 0.000000 5.566362 5.566336 6.622251 6.621942 3.214622 3.214689 0.000000 2.775097 2.775115 3.102617 3.102611 4.122593 4.122575 4.648806 0.000000 3.066736 3.066747 2.793783 2.793779 5.323966 5.323949 6.146177 1.497371 0.000000 1.803191 4.084615 3.689438 3.689459 4.616145 2.794017 4.101792 1.415601 2.536400 0.000000 4.084604 1.803191 3.689491 3.689383 2.794042 4.616147 4.101788 1.415602 2.536390 2.425280 0.000000 3.658100 3.658219 1.817000 4.092312 6.093684 6.093591 6.997530 2.547084 1.417397 3.430699 3.430719 0.000000 3.658088 3.658098 4.092316 1.817000 6.093574 6.093567 6.997411 2.547088 1.417400 3.430691 3.430700 2.409389 0.000000 4.621074 2.789397 4.640990 4.640790 1.798258 4.108255 2.789025 2.468931 3.841430 2.817891 1.413075 4.712099 4.712039 0.000000 2.789406 4.621079 4.640910 4.640887 4.108244 1.798255 2.789039 2.468931 3.841436 1.413071 2.817896 4.712068 4.712046 2.450747 0.000000 4.105690 4.105681 5.049187 5.049027 2.790072 2.790098 1.797465 2.851341 4.348712 2.443160 2.443162 5.236026 5.235966 1.415182 1.415189 0.000000 4.607000 4.607210 2.776927 4.625863 7.351293 7.351140 8.390404 3.851875 2.478699 4.708972 4.709031 1.407424 2.808978 6.048635 6.048574 6.617433 0.000000 4.607039 4.607070 4.625869 2.776931 7.351174 7.351150 8.390305 3.851881 2.478705 4.708988 4.709001 2.808985 1.407425 6.048574 6.048575 6.617387 2.452710 0.000000 5.007016 5.007164 4.093064 4.093064 7.899057 7.898949 9.000175 4.351369 2.853998 5.224392 5.224438 2.427248 2.427244 6.609354 6.609315 7.202710 1.412037 1.412036 0.000000 5.334790 5.335077 2.892401 5.719033 8.044278 8.044060 9.098402 4.718520 3.460607 5.511810 5.511895 2.171846 3.902096 6.804258 6.804167 7.365910 1.093214 3.448700 2.187331 0.000000 5.334869 5.334837 5.719040 2.892409 8.044067 8.044089 9.098236 4.718526 3.460613 5.511842 5.511836 3.902103 2.171848 6.804151 6.804172 7.365833 3.448703 1.093215 2.187334 4.361878 0.000000 5.949787 5.949959 4.950427 4.950428 8.931734 8.931604 10.094726 5.445919 3.948549 6.294174 6.294230 3.420880 3.420876 7.687612 7.687564 8.297261 2.173501 2.173498 1.094550 2.519583 2.519583 0.000000 0.2847841 0.1638016 0.1399981 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= 239 239 239 239 239 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 11026 NPrTT= 51761 LenC2= 8762 LenP2D= 26026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.33D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 239 239 239 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3677.97815332590 -3678.01808312372 -0.039929797817 -3678.17536309556 -0.157279971841 -3678.20288301580 -0.027519920242 -3678.23881630434 -0.035933288533 -3678.24154878740 -0.002732483064 -3678.24213473854 -0.000585951143 -3678.24214338530 -0.000008646758 -3678.24214493264 -0.000001547343 -3678.24232195473 -0.000177022086 -3678.24232270240 -0.000000747666 -3678.24232241470 0.000000287699 -3678.24232277439 -0.000000359692 -3678.24232277906 -0.000000004672 -3678.24232278025 -0.000000001188 -3678.24232278037 -0.000000000123 -3678.24232278039 -0.000000000020 -3678.24232278 17 3.668341981848e+03 -1.365844513844e+04 3.840915162582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 939524096 MDV= 431192586 LenX= 431192586 LenY= 431128641 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20515579e+00 6.03508336e-04 -1.45249184e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.013713567 -0.022366069 -0.000046526 -0.013726946 0.022574339 0.000035206 0.021305767 -0.000044137 0.031074474 0.021303119 0.000047353 -0.031070785 0.014224896 0.023442662 0.000043522 0.014125383 -0.023424606 -0.000023625 0.026177825 -0.000020837 0.000006324 0.003807911 -0.000177377 0.000016778 0.007481829 0.000088640 0.000105459 0.007852845 0.011723052 0.000082107 0.007755313 -0.011887190 -0.000033078 -0.026421348 -0.000034925 -0.018234002 -0.026441349 -0.000005775 0.018158550 -0.003501053 -0.000695781 -0.000041706 -0.003327445 0.000711800 -0.000016825 -0.005280030 0.000059044 -0.000004480 -0.010812029 0.000015810 0.009950134 -0.010957640 0.000005265 -0.009889834 -0.004231112 -0.000012887 -0.000064666 -0.000048679 -0.000009583 0.005623016 -0.000065979 0.000010693 -0.005658006 -0.005507711 0.000000509 -0.000012033 0.031074474 0.012022037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3678.26191914265 -3678.26197289706 -0.000053754407 -3678.26196270238 0.000010194677 -3678.26199171399 -0.000029011610 -3678.26199252971 -0.000000815721 -3678.26199266893 -0.000000139222 -3678.26199267531 -0.000000006375 -3678.26199267569 -0.000000000377 -3678.26199267582 -0.000000000131 -3678.26199267588 -0.000000000063 -3678.26199268 10 3.666948499178e+03 -1.354789668049e+04 3.786506660444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 939524096 MDV= 431192586 LenX= 431192586 LenY= 431128641 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737223 -100.735633 -100.735632 -100.734419 -100.734418 -100.724475 -100.724475 -10.016476 -10.013005 -10.012977 -10.011581 -10.011578 -9.996866 -9.996855 -9.980228 -9.970237 -9.946560 -9.944063 -9.944039 -9.216012 -9.214435 -9.214421 -9.213261 -9.213248 -9.203436 -9.203422 -7.042625 -7.041035 -7.041035 -7.039630 -7.039630 -7.029330 -7.029329 -7.027910 -7.026889 -7.026288 -7.026287 -7.025347 -7.025346 -7.025210 -7.025208 -7.024337 -7.024336 -7.015475 -7.015473 -7.014940 -7.014939 -0.886997 -0.852977 -0.842468 -0.828056 -0.811166 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-1482.8500 -1231.6688 -714.4173 -0.3514 -0.0099 -0.0047 0 -3678.2619927 7.902E-9 3.651E-4 9.872074,-6.0771094,-3.7949646,0.0002493,0.000569,-0.0035478 C01 [X(C12H3Cl7)] -1.3613317 -0.0000394 -0.0000858 @ 0.000170538 0.000194547 0.000001881 0.000169181 -0.000196228 0.000002957 0.000097867 0.000001454 0.000396195 0.000097272 -0.000002117 -0.000396668 -0.000389176 -0.000507772 -0.000000394 -0.000384849 0.000509452 0.000001679 -0.000527080 -0.000002045 0.000002095 -0.001222677 0.000005455 0.000000095 0.001260145 -0.000004942 -0.000000277 0.000270406 -0.000183268 0.000002448 0.000276271 0.000184326 -0.000008602 -0.000469479 -0.000003925 -0.001013003 -0.000468350 0.000007024 0.001013977 0.000072716 0.000538346 0.000001940 0.000073839 -0.000535534 -0.000004511 0.000429260 -0.000004753 -0.000000557 0.000390321 0.000002034 0.000362362 0.000393238 -0.000002383 -0.000362848 -0.000253800 0.000000176 0.000000469 -0.000033501 0.000000703 -0.000113072 -0.000033377 -0.000000690 0.000113533 0.000081236 0.000000140 0.000000301 392.2993999999999 AuxInfo=1/0/N:19,17,18,12,13,9,8,10,11,15,14,16,3,4,1,2,6,5,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s11;s6s10;s7s14s15;s12;s13;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000093444 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.2993999999999 0 1 AuxInfo=1/0/N:19,17,18,12,13,9,8,10,11,15,14,16,3,4,1,2,6,5,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s11;s6s10;s7s14s15;s12;s13;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8276.inp" -scrdir="/scratch/" chk=000093444-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 000093444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001260 0.000365 0.003289 0.001136 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -8.888406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2416.1794927544 252 552 252 97 97 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 22 22 22 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 0 392.2993999999999 AuxInfo=1/0/N:19,17,18,12,13,9,8,10,11,15,14,16,3,4,1,2,6,5,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s11;s6s10;s7s14s15;s12;s13;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538552 0.000000 4.103566 4.103787 0.000000 4.103642 4.103419 5.580480 0.000000 6.419321 3.220731 5.905551 5.905197 0.000000 3.220712 6.419322 5.905365 5.905368 5.567276 0.000000 5.566363 5.566335 6.622251 6.621942 3.214621 3.214689 0.000000 2.775098 2.775114 3.102617 3.102611 4.122592 4.122576 4.648806 0.000000 3.066735 3.066748 2.793783 2.793779 5.323966 5.323949 6.146177 1.497371 0.000000 1.803192 4.084615 3.689438 3.689459 4.616145 2.794017 4.101792 1.415601 2.536400 0.000000 4.084604 1.803191 3.689492 3.689383 2.794041 4.616146 4.101787 1.415602 2.536390 2.425280 0.000000 3.658100 3.658219 1.817000 4.092312 6.093684 6.093592 6.997530 2.547084 1.417397 3.430699 3.430720 0.000000 3.658089 3.658098 4.092317 1.817001 6.093574 6.093568 6.997411 2.547088 1.417400 3.430691 3.430700 2.409389 0.000000 4.621074 2.789397 4.640991 4.640790 1.798258 4.108255 2.789025 2.468930 3.841430 2.817891 1.413074 4.712100 4.712039 0.000000 2.789406 4.621079 4.640911 4.640886 4.108244 1.798254 2.789039 2.468931 3.841436 1.413072 2.817896 4.712069 4.712047 2.450747 0.000000 4.105690 4.105681 5.049187 5.049027 2.790072 2.790097 1.797465 2.851341 4.348712 2.443161 2.443162 5.236026 5.235966 1.415182 1.415189 0.000000 4.607000 4.607211 2.776926 4.625863 7.351293 7.351140 8.390404 3.851876 2.478699 4.708971 4.709032 1.407423 2.808978 6.048635 6.048574 6.617433 0.000000 4.607039 4.607070 4.625869 2.776932 7.351174 7.351151 8.390305 3.851882 2.478705 4.708988 4.709001 2.808984 1.407425 6.048575 6.048575 6.617388 2.452711 0.000000 5.007016 5.007164 4.093064 4.093064 7.899057 7.898950 9.000175 4.351369 2.853998 5.224391 5.224438 2.427247 2.427243 6.609354 6.609315 7.202710 1.412037 1.412036 0.000000 5.334790 5.335078 2.892401 5.719034 8.044279 8.044061 9.098403 4.718521 3.460608 5.511811 5.511896 2.171847 3.902096 6.804258 6.804168 7.365910 1.093214 3.448701 2.187331 0.000000 5.334869 5.334837 5.719039 2.892409 8.044066 8.044088 9.098235 4.718525 3.460613 5.511841 5.511836 3.902102 2.171848 6.804150 6.804172 7.365833 3.448702 1.093214 2.187333 4.361878 0.000000 5.949787 5.949960 4.950427 4.950429 8.931734 8.931605 10.094726 5.445920 3.948549 6.294174 6.294231 3.420880 3.420876 7.687612 7.687564 8.297261 2.173502 2.173498 1.094551 2.519583 2.519584 0.000000 C12H3Cl7 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 0 392.2993999999999 AuxInfo=1/0/N:19,17,18,12,13,9,8,10,11,15,14,16,3,4,1,2,6,5,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s4s9;s5s11;s6s10;s7s14s15;s12;s13;s17s18;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2847841 0.1638016 0.1399981 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= 11026 NPrTT= 51761 LenC2= 8762 LenP2D= 26026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.33D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 239 239 239 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3678.04214323189 -3678.06915879154 -0.027015559646 -3678.18702010669 -0.117861315151 -3678.23095510979 -0.043935003094 -3678.25864866597 -0.027693556183 -3678.26109441210 -0.002445746128 -3678.26177028906 -0.000675876960 -3678.26178331047 -0.000013021414 -3678.26178511831 -0.000001807836 -3678.26199197904 -0.000206860735 -3678.26199252206 -0.000000543023 -3678.26199200984 0.000000512222 -3678.26199268633 -0.000000676486 -3678.26199269022 -0.000000003896 -3678.26199269153 -0.000000001306 -3678.26199269168 -0.000000000147 -3678.26199269167 0.000000000011 -3678.26199269166 0.000000000004 -3678.26199269 18 3.666948498900e+03 -1.354789660805e+04 3.786506623699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428923. IVT= 212530 IEndB= 212530 NGot= 939524096 MDV= 431192186 LenX= 431192186 LenY= 431128241 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= 31878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223546. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.18D-14 1.45D-09 XBig12= 4.90D+02 1.02D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.18D-14 1.45D-09 XBig12= 7.09D+01 1.39D+00. 66 vectors produced by pass 2 Test12= 2.18D-14 1.45D-09 XBig12= 8.17D-01 1.88D-01. 66 vectors produced by pass 3 Test12= 2.18D-14 1.45D-09 XBig12= 3.27D-03 8.54D-03. 66 vectors produced by pass 4 Test12= 2.18D-14 1.45D-09 XBig12= 1.69D-06 1.75D-04. 32 vectors produced by pass 5 Test12= 2.18D-14 1.45D-09 XBig12= 4.38D-10 2.58D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.45D-09 XBig12= 1.74D-13 4.33D-08. 2 vectors produced by pass 7 Test12= 2.18D-14 1.45D-09 XBig12= 8.38D-16 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.557 -0.002 183.790 0.001 -0.002 146.925 459.274 -0.005 357.797 0.003 -0.005 281.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1846.500S 2017-06-30T10:17:13.000+02:00 -100.73722 -100.73563 -100.73563 -100.73442 -100.73442 -100.72448 -100.72448 -10.01648 -10.01300 -10.01298 -10.01158 -10.01158 -9.99687 -9.99686 -9.98023 -9.97024 -9.94656 -9.94406 -9.94404 -9.21601 -9.21444 -9.21442 -9.21326 -9.21325 -9.20344 -9.20342 -7.04262 -7.04104 -7.04103 -7.03963 -7.03963 -7.02933 -7.02933 -7.02791 -7.02689 -7.02629 -7.02629 -7.02535 -7.02535 -7.02521 -7.02521 -7.02434 -7.02434 -7.01548 -7.01547 -7.01494 -7.01494 -0.88700 -0.85298 -0.84247 -0.82806 -0.81117 -0.80153 -0.79267 -0.77197 -0.77013 -0.73393 -0.68913 -0.68560 -0.68428 -0.60751 -0.57668 -0.56976 -0.56518 -0.50679 -0.50267 -0.47546 -0.46489 -0.44573 -0.43409 -0.42708 -0.42174 -0.41750 -0.41131 -0.39638 -0.39545 -0.37704 -0.36211 -0.35890 -0.35882 -0.34400 -0.33268 -0.31335 -0.31222 -0.31212 -0.30814 -0.30104 -0.29611 -0.29186 -0.28902 -0.28753 -0.28280 -0.27390 -0.25112 -0.24746 -0.24181 -0.23994 -0.10285 -0.09002 -0.08515 -0.07937 -0.07152 -0.05315 -0.04809 -0.02951 -0.00924 -0.00332 0.01761 0.04420 0.06103 0.10118 0.11757 0.12307 0.15974 0.16257 0.18180 0.18666 0.18689 0.21644 0.22441 0.23357 0.23675 0.24042 0.25137 0.26972 0.29793 0.30404 0.30517 0.30899 0.31924 0.32583 0.33215 0.34055 0.34074 0.34848 0.34861 0.34982 0.35625 0.35928 0.37728 0.38072 0.38931 0.39873 0.40255 0.40834 0.41673 0.43820 0.43838 0.45489 0.46424 0.47647 0.48607 0.49104 0.50179 0.50728 0.53296 0.54888 0.55583 0.58042 0.58080 0.59110 0.59535 0.61612 0.63135 0.64611 0.65616 0.65634 0.66678 0.68561 0.68877 0.69671 0.70718 0.72354 0.72569 0.73027 0.73864 0.74580 0.74826 0.77782 0.78955 0.80710 0.82246 0.83118 0.86676 0.88838 0.90160 0.90373 0.91593 0.94080 0.94410 0.96460 1.00119 1.01827 1.03261 1.04267 1.13152 1.13355 1.15866 1.16626 1.17794 1.21708 1.23043 1.23786 1.30300 1.41612 5.80833 5.81894 5.83915 5.84369 5.84888 5.86469 5.86637 5.86735 5.87320 5.87690 5.88062 5.88498 5.89166 5.89296 5.89827 5.89869 5.90359 5.91525 5.91826 5.96427 5.99124 8.62639 8.78220 8.79047 8.85202 8.86750 8.92292 8.94781 22.17657 22.39016 22.50584 22.51632 22.53546 22.55840 22.61917 22.62737 22.63495 22.65249 22.74978 22.76637 217.50995 217.68762 217.69459 217.76299 217.77805 217.84497 217.86182 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.045321 0.045322 -0.019746 -0.019747 0.058538 0.058539 0.067209 0.593907 0.473518 -0.306051 -0.306059 -0.257654 -0.257653 -0.082121 -0.082138 -0.111355 -0.232488 -0.232489 -0.207750 0.264415 0.264415 0.244066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.045321 0.045322 -0.019746 -0.019747 0.058538 0.058539 0.067209 0.593907 0.473518 -0.306051 -0.306059 -0.257654 -0.257653 -0.082121 -0.082138 -0.111355 0.031927 0.031926 0.036316 0.00000 -1.36132910e+00 3.09383604e-05 7.43266599e-05 2.56557034e+02 -1.76985613e-03 1.83790067e+02 7.91888653e-04 -1.92999128e-03 1.46925142e+02 -0.0021 -0.0004 0.0008 6.2439 8.1127 8.8155 22.6723 35.4950 53.4378 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 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 22.6710 35.4942 53.4311 66.6954 74.7689 86.5285 94.5702 132.0632 189.4404 194.6588 203.5135 204.4892 206.2172 216.3908 255.5028 297.3874 310.4197 328.1159 328.9658 329.3636 355.3393 387.0325 400.1078 470.5680 496.3546 525.6746 587.5814 601.6034 608.6856 637.7402 641.2133 705.5540 740.8695 749.8451 781.7077 785.5297 818.4925 837.0320 896.9364 975.6396 1003.0909 1064.9417 1069.8042 1143.5970 1155.9486 1194.0275 1244.4571 1313.1548 1330.7642 1354.2442 1356.2002 1415.2214 1451.0895 1518.2677 1554.4171 1560.5583 1596.2630 3152.2426 3173.4980 3184.0045 22.9973 19.0717 6.8904 34.1373 30.9434 28.1542 30.5904 28.0555 14.0781 4.5865 32.6653 31.1357 25.0278 34.4643 18.8107 8.4088 16.6367 30.3903 12.4850 8.9156 31.9160 8.7943 13.9071 9.2166 4.8146 5.3167 12.0927 12.0842 7.8826 10.3569 7.8501 8.6743 9.2333 2.9414 11.6492 1.7574 12.8907 9.3006 1.3672 1.3353 9.4570 2.7455 6.1655 4.0173 1.4485 1.4044 5.6423 12.0474 12.0033 10.2750 5.1002 2.2234 4.2804 12.0008 11.2333 6.9242 8.7822 1.0877 1.0931 1.0996 0.0070 0.0142 0.0116 0.0895 0.1019 0.1242 0.1612 0.2883 0.2977 0.1024 0.7971 0.7671 0.6271 0.9508 0.7235 0.4382 0.9445 1.9277 0.7960 0.5698 2.3743 0.7761 1.3117 1.2025 0.6989 0.8656 2.4598 2.5769 1.7207 2.4818 1.9016 2.5442 2.9860 0.9744 4.1941 0.6389 5.0881 3.8392 0.6480 0.7489 5.6064 1.8346 4.1575 3.0955 1.1404 1.1797 5.1483 12.2399 12.5243 11.1026 5.5269 2.6237 5.3103 16.2988 15.9916 9.9353 13.1844 6.3678 6.4861 6.5679 0.0000 0.2189 1.5337 0.0000 0.0531 0.0155 0.0621 0.1133 0.0600 0.0000 0.2929 0.0543 0.3974 0.0001 0.3144 1.2007 0.7338 0.0353 0.0000 0.0041 0.3170 4.7057 12.6332 2.1760 1.3064 0.0000 25.5002 0.0000 2.8748 0.1341 77.4496 18.8668 71.3427 4.5606 5.3339 57.5792 0.5386 6.9401 0.0000 0.3366 6.2151 7.8373 6.9566 1.6574 7.7285 13.4835 59.7884 170.2398 11.2772 3.6494 88.0285 69.1482 0.0006 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