Gaussian 09 GINC-KIMIK2077 CBGUSER 000145730 EM64L-G09RevD.01 21-Jul-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 215.0343999999999 0 1 AuxInfo=1/0/N:4,5,9,10,13,14,6,7,11,12,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s6;s7;s1s8;s2s8;s9s11;s10s12;s4;s4;s5;s5;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23275.inp" -scrdir="/scratch/" chk=000145730.chk nprocshared=4 mem=3GB #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 000145730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 14 11 12 6 7 8 5 6 15 16 7 17 18 9 10 11 12 13 19 14 20 13 14 21 22 1.7304 1.7305 1.3697 1.3697 1.3964 1.5534 1.4999 1.0949 1.0948 1.4999 1.0949 1.0948 1.3841 1.3842 1.4074 1.4074 1.4049 1.085 1.4049 1.085 1.4088 1.4087 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 6 6 7 5 5 5 6 6 15 4 4 4 7 7 17 3 3 4 3 3 5 3 3 11 6 6 13 7 7 14 1 1 8 2 2 8 9 9 11 10 10 12 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 9 9 5 10 10 11 12 12 13 19 19 14 20 20 8 13 13 8 14 14 11 21 21 12 22 22 110.4978 124.7515 124.7507 103.4406 110.7955 110.8 111.1215 111.1237 109.4588 103.446 110.7949 110.8002 111.1137 111.1288 109.4569 111.3089 119.1428 129.5483 111.3068 119.1505 129.5428 116.1409 116.1353 127.7238 118.7574 120.9896 120.253 118.7467 120.9944 120.2589 125.7958 114.1981 120.0061 125.8258 114.1626 120.0115 121.2013 118.0609 120.7378 121.2053 118.0595 120.7352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 8 8 6 6 8 8 6 6 7 7 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 3 3 4 4 3 3 5 5 3 3 12 12 3 3 11 11 6 6 19 19 7 7 20 20 1 1 8 8 2 2 8 8 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 9 4 9 5 10 5 10 11 12 11 12 7 17 18 7 17 18 7 17 18 3 9 3 9 3 9 3 10 3 10 3 10 13 19 13 19 14 20 14 20 1 13 1 13 2 14 2 14 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 22 0.0215 179.9837 -179.9724 -0.0102 0.0021 -179.9952 179.996 -0.0013 0.0052 179.9992 -179.9879 0.0061 0.0328 -119.1091 119.195 -119.1155 121.7426 0.0468 119.1859 0.044 -121.6518 -0.0345 -179.9917 118.8889 -61.0683 -118.9643 61.0785 -0.0231 179.9739 118.8989 -61.1042 -118.9586 61.0383 0.0049 -179.986 179.9593 -0.0316 -0.0089 -179.9945 179.9944 0.0088 -179.9854 0.0047 0.0215 -179.9885 179.91 -0.0007 -0.0969 179.9925 0.0046 179.9908 179.9956 -0.0182 0.0142 -179.9752 179.9999 0.0105 179.9816 -0.0042 -0.0096 -179.9954 -179.9299 0.0592 -0.0093 179.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 5886 NPrTT= 29236 LenC2= 5399 LenP2D= 18313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00542 0.01553 0.01622 0.01862 0.01982 0.01983 0.01999 0.02000 0.02003 0.02004 0.02071 0.02117 0.02170 0.02175 0.02351 0.03923 0.04028 0.05622 0.05878 0.08280 0.08340 0.08354 0.10657 0.15354 0.15866 0.16000 0.16000 0.16940 0.22409 0.22767 0.22814 0.24504 0.24710 0.25000 0.25000 0.26259 0.28637 0.30668 0.30895 0.32461 0.32840 0.34251 0.34256 0.34263 0.34282 0.34979 0.34985 0.35394 0.35465 0.38235 0.41831 0.42871 0.43031 0.44501 0.45265 0.47150 0.47283 0.48730 0.50032 0.56591 RFO step: Lambda=-3.19712442D-06. 1 2 0.00042201 0.00000017 0.00000017 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.44981 3.44983 2.69989 2.69988 2.73187 2.97311 2.88267 2.08966 2.08965 2.88267 2.08966 2.08965 2.63151 2.63151 2.72450 2.72449 2.70256 2.06884 2.70256 2.06884 2.64743 2.64743 2.06801 2.06801 1.94022 2.17148 2.17148 1.83066 1.94478 1.94484 1.94191 1.94203 1.86148 1.83066 1.94476 1.94485 1.94191 1.94203 1.86148 1.91161 2.08055 2.29103 1.91162 2.08055 2.29102 1.98673 1.98673 2.30972 2.06689 2.13183 2.08447 2.06689 2.13183 2.08447 2.14625 2.00850 2.12844 2.14625 2.00849 2.12845 2.13228 2.08562 2.06529 2.13227 2.08563 2.06529 0.00012 -3.14159 -3.14144 0.00005 0.00016 -3.14150 -3.14148 0.00006 -0.00003 3.14154 -3.14158 -0.00001 0.00040 -2.10263 2.10362 -2.10264 2.07752 0.00058 2.10360 0.00058 -2.07636 -0.00033 3.14139 2.10461 -1.03685 -2.10539 1.03633 -0.00035 3.14131 2.10457 -1.03696 -2.10544 1.03622 -0.00002 -3.14159 3.14143 -0.00014 -0.00005 3.14156 3.14147 -0.00011 3.14157 -0.00001 0.00000 -3.14158 3.14152 -0.00005 -0.00010 3.14152 -0.00002 -3.14158 3.14156 -0.00001 0.00000 -3.14156 3.14158 0.00001 -3.14154 0.00002 0.00003 -3.14159 -3.14152 0.00005 0.00006 -3.14157 0.00017 0.00016 -0.00048 -0.00048 0.00001 -0.00023 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 0.00013 0.00012 -0.00065 -0.00065 0.00006 -0.00001 0.00006 -0.00001 0.00008 0.00008 -0.00009 -0.00009 0.00000 0.00000 0.00000 -0.00010 0.00004 0.00004 0.00002 0.00002 -0.00001 -0.00010 0.00004 0.00004 0.00002 0.00002 -0.00001 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00008 0.00008 -0.00015 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00008 -0.00008 0.00015 -0.00008 -0.00008 0.00015 -0.00023 0.00003 0.00020 -0.00023 0.00003 0.00020 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 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 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 -0.00021 -0.00021 -0.00057 -0.00057 -0.00040 -0.00009 -0.00042 -0.00013 -0.00013 -0.00042 -0.00013 -0.00014 0.00006 0.00006 -0.00083 -0.00083 0.00006 -0.00009 0.00006 -0.00009 0.00049 0.00049 -0.00020 -0.00020 0.00005 -0.00002 -0.00002 -0.00010 0.00021 0.00021 -0.00031 -0.00032 0.00029 -0.00010 0.00021 0.00021 -0.00031 -0.00031 0.00029 0.00008 0.00003 -0.00011 0.00008 0.00003 -0.00011 0.00030 0.00030 -0.00059 0.00005 -0.00016 0.00011 0.00005 -0.00016 0.00012 -0.00038 0.00035 0.00002 -0.00038 0.00035 0.00002 -0.00038 -0.00024 0.00062 -0.00038 -0.00024 0.00062 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00032 0.00032 0.00065 0.00000 -0.00032 0.00000 -0.00065 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00122 0.00121 -0.00068 -0.00068 0.00035 -0.00082 0.00033 0.00000 0.00000 0.00034 0.00000 0.00000 0.00021 0.00021 -0.00091 -0.00090 0.00023 0.00006 0.00023 0.00006 -0.00026 -0.00026 -0.00014 -0.00014 -0.00021 0.00011 0.00011 -0.00015 0.00005 0.00006 0.00019 0.00019 -0.00032 -0.00014 0.00006 0.00005 0.00020 0.00018 -0.00032 0.00025 -0.00003 -0.00023 0.00025 -0.00003 -0.00022 -0.00037 -0.00037 0.00075 0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00002 0.00021 -0.00107 0.00086 0.00021 -0.00107 0.00086 -0.00068 0.00013 0.00055 -0.00068 0.00013 0.00055 -0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00024 0.00010 -0.00022 -0.00040 -0.00007 0.00011 -0.00007 0.00027 0.00005 0.00000 0.00012 0.00007 -0.00004 -0.00009 0.00005 0.00005 0.00014 0.00014 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00003 0.00007 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00102 0.00101 -0.00125 -0.00125 -0.00005 -0.00091 -0.00008 -0.00014 -0.00014 -0.00008 -0.00014 -0.00014 0.00027 0.00027 -0.00174 -0.00174 0.00029 -0.00003 0.00029 -0.00003 0.00023 0.00023 -0.00034 -0.00034 -0.00017 0.00008 0.00008 -0.00025 0.00026 0.00027 -0.00012 -0.00013 -0.00003 -0.00024 0.00027 0.00026 -0.00012 -0.00013 -0.00003 0.00033 0.00001 -0.00034 0.00033 0.00001 -0.00033 -0.00008 -0.00008 0.00015 0.00016 -0.00026 0.00009 0.00016 -0.00025 0.00009 -0.00017 -0.00072 0.00089 -0.00016 -0.00072 0.00088 -0.00106 -0.00011 0.00117 -0.00106 -0.00012 0.00118 -0.00001 0.00002 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00009 -0.00022 0.00010 0.00025 -0.00007 -0.00021 -0.00007 -0.00038 0.00004 0.00000 0.00014 0.00010 -0.00007 -0.00011 0.00005 0.00005 0.00017 0.00017 -0.00004 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00006 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 3.45083 3.45084 2.69863 2.69863 2.73182 2.97220 2.88259 2.08952 2.08951 2.88258 2.08952 2.08951 2.63178 2.63178 2.72276 2.72275 2.70285 2.06881 2.70285 2.06881 2.64766 2.64766 2.06767 2.06767 1.94005 2.17157 2.17156 1.83042 1.94505 1.94511 1.94179 1.94190 1.86145 1.83042 1.94504 1.94511 1.94179 1.94190 1.86145 1.91194 2.08055 2.29069 1.91194 2.08056 2.29068 1.98666 1.98666 2.30987 2.06706 2.13157 2.08456 2.06705 2.13157 2.08456 2.14608 2.00778 2.12933 2.14608 2.00778 2.12933 2.13121 2.08550 2.06647 2.13121 2.08551 2.06647 0.00011 -3.14156 -3.14147 0.00005 0.00013 -3.14152 -3.14148 0.00005 -0.00003 3.14155 3.14158 -0.00003 0.00035 -2.10253 2.10340 -2.10254 2.07777 0.00051 2.10339 0.00051 -2.07674 -0.00029 3.14139 2.10475 -1.03675 -2.10546 1.03622 -0.00030 3.14136 2.10473 -1.03679 -2.10548 1.03618 -0.00002 3.14159 3.14148 -0.00010 -0.00003 3.14157 3.14149 -0.00009 3.14158 0.00000 0.00001 -3.14158 3.14157 -0.00002 -0.00004 3.14156 -0.00002 -3.14159 3.14156 -0.00001 -0.00001 -3.14158 3.14157 -0.00001 -3.14156 0.00002 0.00003 -3.14158 -3.14155 0.00002 0.00003 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000651 0.000119 0.001651 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.893470e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 14 11 12 6 7 8 5 6 15 16 7 17 18 9 10 11 12 13 19 14 20 13 14 21 22 1.8256 1.8256 1.4287 1.4287 1.4456 1.5733 1.5254 1.1058 1.1058 1.5254 1.1058 1.1058 1.3925 1.3925 1.4417 1.4417 1.4301 1.0948 1.4301 1.0948 1.401 1.401 1.0943 1.0943 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A37 A38 A39 A40 A41 A42 6 6 7 5 5 5 6 6 15 4 4 4 7 7 17 3 3 4 3 3 5 3 3 11 6 6 13 7 7 14 1 1 8 2 2 8 9 9 11 10 10 12 3 3 3 4 4 4 4 4 4 5 5 5 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 7 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 9 9 5 10 10 11 12 12 13 19 19 14 20 20 8 13 13 8 14 14 11 21 21 12 22 22 111.1664 124.4169 124.4167 104.8893 111.4278 111.4309 111.2635 111.27 106.6552 104.8894 111.4268 111.4318 111.2632 111.2703 106.6552 109.5273 119.2065 131.2661 109.5276 119.2066 131.2657 113.8314 113.8313 132.3373 118.4242 122.1448 119.4311 118.4243 122.1446 119.4311 122.971 115.0783 121.9506 122.9708 115.0782 121.951 122.1704 119.4971 118.3325 122.17 119.4976 118.3325 -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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 8 8 6 6 8 8 6 6 7 7 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 3 3 4 4 3 3 5 5 3 3 12 12 3 3 11 11 6 6 19 19 7 7 20 20 1 1 8 8 2 2 8 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 4 9 4 9 5 10 5 10 11 12 11 12 7 17 18 7 17 18 7 17 18 3 9 3 9 3 9 3 10 3 10 3 10 13 19 13 19 14 20 14 20 1 13 1 13 2 14 2 14 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 0.0068 -179.9996 -179.991 0.0026 0.0089 -179.9944 -179.9934 0.0033 -0.0018 179.9971 180.0008 -0.0004 0.0229 -120.4716 120.5285 -120.4724 119.0332 0.0333 120.5276 0.0332 -118.9667 -0.0188 179.9887 120.5853 -59.4073 -120.6301 59.3773 -0.02 179.9839 120.5828 -59.4134 -120.6326 59.3713 -0.0012 180.0 179.9908 -0.008 -0.003 179.9979 179.9929 -0.0062 179.9984 -0.0004 -0.0002 -179.999 179.9959 -0.0028 -0.0055 179.9958 -0.0009 -179.9993 179.9979 -0.0005 -0.0001 -179.9983 179.999 0.0008 -179.9971 0.0012 0.0018 -179.9999 -179.9956 0.0026 0.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.0343999999999 AuxInfo=1/0/N:4,5,9,10,13,14,6,7,11,12,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s6;s7;s1s8;s2s8;s9s11;s10s12;s4;s4;s5;s5;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108400 0.000000 4.033563 4.033824 0.000000 6.012328 6.401420 2.370450 0.000000 6.401104 6.012242 2.370371 1.553400 0.000000 4.523437 5.240212 1.369742 1.499892 2.397051 0.000000 5.239725 4.523304 1.369671 2.397146 1.499901 2.250800 0.000000 2.797105 2.797577 1.396400 3.718018 3.717947 2.450853 2.450782 0.000000 3.978381 5.527487 2.374567 2.609453 3.763891 1.384129 3.546407 2.840437 0.000000 5.526929 3.978040 2.374672 3.764044 2.609477 3.546553 1.384214 2.840553 4.736800 0.000000 1.730393 3.294173 2.379570 4.283775 4.719675 2.800642 3.678396 1.407378 2.451328 4.240153 0.000000 3.293414 1.730509 2.379495 4.719673 4.283613 3.678411 2.800468 1.407373 4.240020 2.451289 2.526900 0.000000 2.641444 4.701854 2.727317 3.846309 4.727949 2.400150 4.088318 2.438915 1.404923 5.002700 1.408751 3.779177 0.000000 4.701049 2.640978 2.727279 4.727981 3.846212 4.088345 2.400053 2.438927 5.002566 1.404881 3.779173 1.408693 4.866700 0.000000 6.533315 7.066291 3.107020 1.094920 2.195363 2.152230 3.142791 4.387400 2.971938 4.457687 4.838629 5.412952 4.262001 5.431904 0.000000 6.533884 7.066589 3.107468 1.094846 2.195365 2.152202 3.143285 4.388031 2.971993 4.458389 4.839210 5.413724 4.262399 5.432673 1.787800 0.000000 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154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70192 -100.70190 -9.96127 -9.96125 -9.93296 -9.91472 -9.91469 -9.91309 -9.91308 -9.90923 -9.90839 -9.90832 -9.90788 -9.90787 -9.18314 -9.18311 -7.00867 -7.00865 -6.99512 -6.99510 -6.99409 -6.99407 -0.85220 -0.81455 -0.81076 -0.75241 -0.74417 -0.69545 -0.65891 -0.65600 -0.59087 -0.58039 -0.55565 -0.52003 -0.47340 -0.47113 -0.44515 -0.43786 -0.42158 -0.40431 -0.39117 -0.38010 -0.37587 -0.37565 -0.34881 -0.33046 -0.32510 -0.32454 -0.31690 -0.31308 -0.31036 -0.29077 -0.27058 -0.24158 -0.24032 -0.23647 -0.18240 -0.07556 -0.04870 -0.00895 0.01522 0.03305 0.04053 0.08040 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2.770447 3.906850 4.801921 2.424940 4.190389 2.485768 1.430136 5.107496 1.400959 3.876977 0.000000 4.837885 2.731933 2.770451 4.801922 3.906843 4.190394 2.424940 2.485769 5.107501 1.430134 3.876983 1.400960 4.954554 0.000000 6.706642 7.255320 3.172795 1.105800 2.229177 2.184780 3.222637 4.501499 3.025434 4.550335 4.914602 5.516598 4.335886 5.531317 0.000000 6.706991 7.255840 3.173148 1.105794 2.229212 2.184858 3.223053 4.501913 3.025374 4.550873 4.914905 5.517122 4.335995 5.531899 1.773838 0.000000 7.255307 6.706636 3.172773 2.229164 1.105800 3.222625 2.184772 4.501486 4.550340 3.025452 5.516597 4.914592 5.531317 4.335896 2.969512 2.381297 0.000000 7.255845 6.706987 3.173166 2.229224 1.105795 3.223071 2.184858 4.501918 4.550878 3.025336 5.517131 4.914889 5.531899 4.335966 2.381331 2.969228 1.773839 0.000000 4.913697 6.765025 3.444850 2.989223 4.416735 2.181736 4.538707 4.019431 1.094783 5.814198 3.455827 5.446723 2.186897 6.170545 3.109574 3.109282 5.066321 5.066841 0.000000 6.765025 4.913702 3.444848 4.416725 2.989209 4.538706 2.181734 4.019428 5.814196 1.094783 5.446725 3.455824 6.170540 2.186896 5.066301 5.066839 3.109609 3.109215 6.719692 0.000000 2.781109 5.470434 3.864705 4.826826 5.843714 3.415613 5.284301 3.461369 2.187254 6.184654 2.148368 4.775644 1.094344 5.947128 5.155319 5.155364 6.557212 6.557821 2.506918 7.254599 0.000000 5.470436 2.781111 3.864708 5.843716 4.826821 5.284307 3.415616 3.461368 6.184657 2.187258 4.775646 2.148369 5.947125 1.094344 6.557209 6.557826 5.155340 5.155329 7.254603 2.506925 6.896831 0.000000 0.8216031 0.4915242 0.3087305 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= 170 170 170 170 170 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 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= 5886 NPrTT= 29236 LenC2= 5376 LenP2D= 18114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.09905619633 -1381.10775158720 -0.008695390873 -1381.29960536785 -0.191853780645 -1381.26680223146 0.032803136386 -1381.38052342551 -0.113721194050 -1381.38160912297 -0.001085697458 -1381.38207371684 -0.000464593864 -1381.38213910934 -0.000065392505 -1381.38214025470 -0.000001145360 -1381.38235118142 -0.000210926720 -1381.38235159819 -0.000000416765 -1381.38235153988 0.000000058310 -1381.38235161419 -0.000000074313 -1381.38235162105 -0.000000006864 -1381.38235162127 -0.000000000213 -1381.38235162127 -0.000000000007 -1381.38235162124 0.000000000035 -1381.38235162 17 1.377642055689e+03 -5.335333345725e+03 1.537865013202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64589027e+00 2.37466198e-04 1.13619938e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.042490694 -0.005484965 -0.000015117 0.042477056 0.005408973 0.000005412 0.009984539 -0.000032575 -0.000003774 -0.004093586 0.002691350 -0.000004827 -0.004084797 -0.002692667 0.000063736 -0.017103801 -0.046403978 -0.000040255 -0.017129936 0.046506243 -0.000024706 0.031946596 -0.000002039 -0.000024276 -0.012085774 -0.004421375 0.000001070 -0.012108540 0.004326886 0.000001111 -0.030697516 -0.030907975 0.000015617 -0.030604459 0.030933078 0.000056059 0.007946757 0.002763333 0.000022934 0.007881488 -0.002721349 -0.000021531 -0.005197609 -0.004938564 -0.002572284 -0.005231530 -0.004954324 0.002600564 -0.005215630 0.004945237 0.002590344 -0.005236944 0.004973524 -0.002637511 -0.002679381 -0.006628907 0.000002271 -0.002684417 0.006635832 -0.000005203 0.005711946 -0.001521128 -0.000007179 0.005714842 0.001525390 -0.000002455 0.046506243 0.014775249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1381.40428515710 -1381.40429763565 -0.000012478552 -1381.40429489899 0.000002736662 -1381.40430417196 -0.000009272973 -1381.40430431388 -0.000000141922 -1381.40430432507 -0.000000011189 -1381.40430432589 -0.000000000819 -1381.40430432600 -0.000000000106 -1381.40430432606 -0.000000000060 -1381.40430432605 0.000000000010 -1381.40430433 10 1.376425094246e+03 -5.282209721017e+03 1.512032311350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698435 -100.698434 -9.973018 -9.972998 -9.948346 -9.927922 -9.927904 -9.926959 -9.924229 -9.924218 -9.919890 -9.919882 -9.918972 -9.918916 -9.177562 -9.177539 -7.003542 -7.003540 -6.989635 -6.989632 -6.988915 -6.988898 -0.833413 -0.791623 -0.790602 -0.745337 -0.733687 -0.693201 -0.662709 -0.652880 -0.593871 -0.580188 -0.554453 -0.514143 -0.473523 -0.469447 -0.443020 -0.430029 -0.420203 -0.396688 -0.394049 -0.379988 -0.369839 -0.369253 -0.346827 -0.330950 -0.329329 -0.317449 -0.317144 -0.315977 -0.299225 -0.284402 -0.268750 -0.242330 -0.241872 -0.236843 -0.191555 -0.080928 -0.059490 -0.022819 -0.018593 -0.004138 0.031539 0.076037 0.082564 0.099299 0.107134 0.118111 0.122865 0.137453 0.158663 0.166071 0.171020 0.173133 0.191079 0.194874 0.209536 0.222165 0.223846 0.248211 0.248528 0.250403 0.270198 0.282707 0.285901 0.286043 0.303323 0.314425 0.315460 0.321687 0.338936 0.342975 0.347929 0.352885 0.358666 0.372346 0.383372 0.386192 0.399533 0.404449 0.414244 0.427896 0.430656 0.434491 0.462747 0.471294 0.474070 0.499058 0.507167 0.519304 0.528170 0.553831 0.559406 0.577711 0.585606 0.625402 0.626845 0.646400 0.655243 0.661578 0.692206 0.712718 0.716858 0.738767 0.759213 0.789336 0.813531 0.826502 0.895467 0.906207 0.947861 0.949494 0.951799 0.967136 0.984317 1.028337 1.035479 1.036672 1.102921 1.134449 1.138771 1.163378 1.165232 1.172403 1.181463 1.221641 1.224847 1.386548 1.409905 1.510030 5.867270 5.870527 5.895328 5.911030 5.925187 6.011051 8.803795 8.883540 22.239478 22.491426 22.551753 22.577705 22.595643 22.601512 22.639389 22.678602 22.679841 22.704426 22.768039 22.797619 217.708480 217.788445 137.016813 137.016829 15.955119 15.957424 15.954058 15.954073 15.952073 15.950809 15.954292 15.955431 15.954200 15.955065 15.958300 15.956213 21.397952 21.397992 20.478692 20.478738 20.497302 20.497355 20.497521 20.497891 1.600723 2.022700 2.161488 2.097995 2.035465 1.657563 1.920174 1.847540 1.715836 1.502687 1.366830 1.747221 1.515435 1.217864 1.616581 0.869215 1.273102 1.822803 1.436984 1.298277 1.870452 1.033176 1.018001 1.454792 1.467627 1.372662 1.764300 1.505764 1.572894 2.245770 1.756570 1.510919 2.598326 1.489289 1.591381 1.515452 1.425971 2.761615 1.599802 2.701446 1.607230 1.069036 1.142945 1.171350 1.671547 1.172064 1.399246 1.242851 1.330205 1.655461 1.596506 1.170738 1.236772 0.953810 1.127668 1.643341 0.832852 1.719697 1.204254 1.684585 1.511115 1.217336 1.823969 1.221292 1.454487 1.191551 1.939327 2.225286 1.405588 1.834555 1.799456 1.882332 2.198279 1.378247 1.708050 1.773083 2.192083 1.493128 2.587033 1.497328 1.801518 2.463275 1.306109 1.580407 2.580364 2.685327 1.594566 2.313843 2.064707 2.441003 2.554611 2.715718 1.649902 2.717778 3.362286 3.008339 3.177204 2.639342 3.056078 2.561715 3.234724 2.000448 2.598994 2.480431 2.395383 2.588880 3.081103 2.941194 3.098176 3.103539 2.964356 3.065847 3.008763 3.106686 2.504141 3.050133 2.758175 3.399527 2.788798 2.703479 2.880474 3.012954 3.082118 3.387347 3.155525 2.971544 2.997129 2.870854 16.524795 16.521684 16.516441 16.576514 16.587397 16.508515 34.860279 34.882630 57.411578 57.407182 57.415197 57.408465 57.405356 57.404923 57.407363 57.400519 57.379401 57.396590 57.392682 57.381167 561.914818 562.001462 1.376425094246D+03 PT941.800S 2017-07-21T13:47:34.000+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 Cl Cl C C C C C C C C C C C C H H H H H H H H 0.020075 0.019966 -0.147657 -0.554357 -0.554372 0.344904 0.344812 0.754664 -0.434841 -0.434884 -0.443147 -0.442900 -0.224744 -0.224669 0.242255 0.242248 0.242252 0.242272 0.250699 0.250725 0.253332 0.253367 0.00000 -9.92792 -9.92790 -9.92696 -9.92423 -9.92422 -9.91989 -9.91988 -9.91897 -9.91892 -9.17756 -9.17754 -7.00354 -7.00354 -6.98964 -6.98963 -6.98891 -6.98890 -0.83341 -0.79162 -0.79060 -0.74534 -0.73369 -0.69320 -0.66271 -0.65288 -0.59387 -0.58019 -0.55445 -0.51414 -0.47352 -0.46945 -0.44302 -0.43003 -0.42020 -0.39669 -0.39405 -0.37999 -0.36984 -0.36925 -0.34683 -0.33095 -0.32933 -0.31745 -0.31714 -0.31598 -0.29923 -0.28440 -0.26875 -0.24233 -0.24187 -0.23684 -0.19156 -0.08093 -0.05949 -0.02282 -0.01859 -0.00414 0.03154 0.07604 0.08256 0.09930 0.10713 0.11811 0.12287 0.13745 0.15866 0.16607 0.17102 0.17313 0.19108 0.19487 0.20954 0.22216 0.22385 0.24821 0.24853 0.25040 0.27020 0.28271 0.28590 0.28604 0.30332 0.31443 0.31546 0.32169 0.33894 0.34297 0.34793 0.35289 0.35867 0.37235 0.38337 0.38619 0.39953 0.40445 0.41424 0.42790 0.43066 0.43449 0.46275 0.47129 0.47407 0.49906 0.50717 0.51930 0.52817 0.55383 0.55941 0.57771 0.58561 0.62540 0.62685 0.64640 0.65524 0.66158 0.69221 0.71272 0.71686 0.73877 0.75921 0.78934 0.81353 0.82650 0.89547 0.90621 0.94786 0.94949 0.95180 0.96714 0.98432 1.02834 1.03548 1.03667 1.10292 1.13445 1.13877 1.16338 1.16523 1.17240 1.18146 1.22164 1.22485 1.38655 1.40991 1.51003 5.86727 5.87053 5.89533 5.91103 5.92519 6.01105 8.80379 8.88354 22.23948 22.49143 22.55175 22.57770 22.59564 22.60151 22.63939 22.67860 22.67984 22.70443 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-0.00052 -1.46343 1.25826 0.86879 0.93253 1.18836 -0.00009 0.75658 0.00036 -1.86413 0.12282 -0.81996 -0.10641 0.38315 0.31834 -0.13762 0.52433 0.98810 0.38963 1.78269 -0.69800 1.08090 -0.00199 0.22878 -0.91475 -1.84077 -1.26290 0.00066 -0.55353 0.08286 -0.50296 1.61089 1.52834 2.56144 -2.02737 -1.04820 0.04184 0.00000 -0.00001 0.04433 0.01379 0.05078 -0.25847 0.12157 -0.03804 0.08706 0.05843 -0.01509 -0.01509 0.10934 0.00780 0.03310 -0.02438 0.10476 -0.05791 -0.03975 -0.05258 0.02493 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97479 1.00992 1.09113 0.92338 1.78213 1.80295 1.80235 0.22898 0.22719 0.22786 0.66018 0.92720 0.91258 0.57437 0.94105 0.97591 0.74384 1.22401 0.97479 1.00992 1.09113 0.92338 1.78213 1.80296 1.80235 0.22898 0.22719 0.22786 0.66011 0.92725 0.91258 0.57430 0.94113 0.97591 1.17433 0.81364 0.75213 0.51132 0.90711 0.92864 0.78265 -0.04672 0.11982 0.23250 1.17426 0.81419 0.72165 0.66065 0.88053 0.85885 0.93352 0.13001 0.13315 0.24132 1.17426 0.81419 0.72165 0.66065 0.88050 0.85888 0.93352 0.12998 0.13317 0.24132 1.17440 0.81378 0.75981 0.38984 0.89532 0.93113 0.75597 -0.12798 -0.11357 0.20330 1.17440 0.81378 0.75981 0.38984 0.89533 0.93112 0.75597 -0.12796 -0.11360 0.20330 1.17431 0.81382 0.75164 0.41505 0.90322 0.90279 0.80921 -0.37626 -0.30759 0.19090 1.17435 0.81408 0.74752 0.57031 0.90738 0.94319 0.77594 0.11040 0.14437 0.24419 1.17435 0.81408 0.74752 0.57031 0.90737 0.94321 0.77594 0.11031 0.14445 0.24419 1.17447 0.81386 0.73713 0.74694 0.75368 0.93670 0.84164 -0.00377 0.08634 0.26260 1.17447 0.81386 0.73713 0.74694 0.75365 0.93673 0.84164 -0.00386 0.08643 0.26260 1.17439 0.81407 0.75491 0.50342 0.91445 0.93024 0.76537 0.02522 0.09702 0.23348 1.17439 0.81407 0.75491 0.50342 0.91448 0.93021 0.76537 0.02534 0.09691 0.23348 0.51072 0.25010 0.51072 0.25011 0.51072 0.25010 0.51072 0.25011 0.51489 0.23558 0.51489 0.23558 0.51141 0.23637 0.51141 0.23637 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 C C C C C C C C C C C C H H H H H H H H -0.029824 -0.029828 -0.175424 -0.548138 -0.548138 0.318014 0.318020 0.722910 -0.431724 -0.431722 -0.349599 -0.349595 -0.212573 -0.212579 0.239179 0.239164 0.239178 0.239164 0.249537 0.249537 0.252220 0.252222 0.00000 -1.94463024e+00 4.88513911e-04 2.25776582e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9428 0.0012 0.0001 4.9428 -94.0349 -83.9683 -97.5255 0.0025 0.0000 -0.0003 -2.1920 7.8746 -5.6826 0.0025 0.0000 -0.0003 -164.1016 0.0412 0.0094 -49.8527 0.0174 0.0039 -43.8138 0.0124 0.0013 -0.0004 -2679.1635 -1492.3876 -119.4816 0.1315 0.0380 0.1728 -0.0007 0.0373 0.0193 -722.1377 -468.7646 -324.0623 0.0017 0.0123 0.0372 0 -1381.4043043 3.355E-9 2.495E-4 -1.6296663,5.8545532,-4.2248868,0.0018879,-0.0000186,-0.0002355 C01 [X(C12H8Cl2)] -1.9446302 0.0004885 0.0000226 @ 0.000163393 -0.000025652 0.000000303 0.000161147 0.000025673 -0.000000894 -0.000497056 -0.000000908 -0.000001582 -0.000068863 0.000102232 0.000000485 -0.000069015 -0.000102678 0.000000851 0.000220093 0.000652720 -0.000001787 0.000220302 -0.000651401 -0.000000472 0.000537489 -0.000001457 -0.000000357 -0.000011526 -0.000057135 0.000000818 -0.000013485 0.000058052 0.000000272 -0.000587179 0.000827259 0.000000705 -0.000584089 -0.000824436 0.000000324 0.000332102 -0.000336765 0.000000047 0.000333414 0.000334619 0.000000974 0.000031309 0.000004844 0.000030951 0.000031983 0.000004232 -0.000030274 0.000030852 -0.000004007 -0.000031163 0.000032460 -0.000005425 0.000030447 -0.000019217 0.000020400 -0.000000284 -0.000019083 -0.000020627 0.000000561 -0.000112332 0.000042497 0.000000149 -0.000112699 -0.000042038 -0.000000075 215.0343999999999 AuxInfo=1/0/N:4,5,9,10,13,14,6,7,11,12,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s6;s7;s1s8;s2s8;s9s11;s10s12;s4;s4;s5;s5;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000145730 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 215.0343999999999 0 1 AuxInfo=1/0/N:4,5,9,10,13,14,6,7,11,12,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s6;s7;s1s8;s2s8;s9s11;s10s12;s4;s4;s5;s5;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23706.inp" -scrdir="/scratch/" chk=000145730-Freq.chk nprocshared=4 mem=3GB #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 000145730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.000827 0.000250 0.001633 0.000639 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -3.267655e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.3479585835 172 392 172 57 57 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 0 215.0343999999999 AuxInfo=1/0/N:4,5,9,10,13,14,6,7,11,12,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s6;s7;s1s8;s2s8;s9s11;s10s12;s4;s4;s5;s5;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.217577 0.000000 4.154687 4.154688 0.000000 6.167359 6.564947 2.413545 0.000000 6.564943 6.167354 2.413543 1.573300 0.000000 4.657995 5.411240 1.428719 1.525446 2.456750 0.000000 5.411236 4.657994 1.428716 2.456747 1.525440 2.357234 0.000000 2.876811 2.876811 1.445645 3.809501 3.809497 2.542817 2.542813 0.000000 4.101698 5.695329 2.433519 2.658617 3.834377 1.392533 3.657497 2.925401 0.000000 5.695327 4.101700 2.433517 3.834373 2.658607 3.657498 1.392533 2.925397 4.852356 0.000000 1.825563 3.437945 2.419251 4.342659 4.796711 2.839166 3.778672 1.441743 2.478210 4.352039 0.000000 3.437948 1.825571 2.419246 4.796707 4.342646 3.778670 2.839157 1.441738 4.352037 2.478204 2.637631 0.000000 2.731928 4.837880 2.770447 3.906850 4.801921 2.424940 4.190388 2.485767 1.430135 5.107496 1.400959 3.876977 0.000000 4.837885 2.731934 2.770451 4.801922 3.906843 4.190394 2.424940 2.485770 5.107502 1.430133 3.876983 1.400961 4.954554 0.000000 6.706643 7.255321 3.172795 1.105800 2.229178 2.184780 3.222637 4.501500 3.025434 4.550336 4.914603 5.516599 4.335885 5.531317 0.000000 6.706991 7.255840 3.173148 1.105793 2.229213 2.184857 3.223053 4.501913 3.025374 4.550874 4.914905 5.517121 4.335994 5.531899 1.773838 0.000000 7.255308 6.706637 3.172773 2.229165 1.105801 3.222625 2.184773 4.501487 4.550341 3.025453 5.516598 4.914593 5.531317 4.335896 2.969512 2.381297 0.000000 7.255845 6.706987 3.173166 2.229224 1.105794 3.223070 2.184857 4.501918 4.550878 3.025336 5.517131 4.914889 5.531898 4.335965 2.381331 2.969228 1.773839 0.000000 4.913697 6.765025 3.444851 2.989224 4.416736 2.181736 4.538707 4.019431 1.094783 5.814198 3.455827 5.446723 2.186897 6.170546 3.109574 3.109282 5.066322 5.066841 0.000000 6.765025 4.913702 3.444848 4.416725 2.989209 4.538705 2.181734 4.019428 5.814196 1.094783 5.446725 3.455824 6.170539 2.186896 5.066302 5.066838 3.109609 3.109215 6.719692 0.000000 2.781109 5.470434 3.864705 4.826826 5.843714 3.415614 5.284301 3.461369 2.187254 6.184654 2.148368 4.775643 1.094344 5.947127 5.155319 5.155363 6.557212 6.557820 2.506917 7.254598 0.000000 5.470436 2.781111 3.864708 5.843716 4.826821 5.284308 3.415617 3.461369 6.184658 2.187258 4.775646 2.148369 5.947125 1.094344 6.557210 6.557826 5.155341 5.155330 7.254604 2.506925 6.896831 0.000000 C12H8Cl2 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 0 215.0343999999999 AuxInfo=1/0/N:4,5,9,10,13,14,6,7,11,12,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s3s5;s3;s6;s7;s1s8;s2s8;s9s11;s10s12;s4;s4;s5;s5;s9;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8216030 0.4915242 0.3087305 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= 5886 NPrTT= 29236 LenC2= 5376 LenP2D= 18114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.17668835824 -1381.18693110788 -0.010242749647 -1381.32829826473 -0.141367156845 -1381.30719225872 0.021106006009 -1381.40019506838 -0.093002809665 -1381.40378830855 -0.003593240164 -1381.40405787098 -0.000269562435 -1381.40409061560 -0.000032744612 -1381.40409360511 -0.000002989517 -1381.40430390074 -0.000210295627 -1381.40430421140 -0.000000310663 -1381.40430407072 0.000000140686 -1381.40430430550 -0.000000234781 -1381.40430432634 -0.000000020840 -1381.40430432685 -0.000000000511 -1381.40430432704 -0.000000000194 -1381.40430432705 -0.000000000007 -1381.40430433 17 1.376425093743e+03 -5.282209612265e+03 1.512032255612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280401. 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= 14878 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= 9.50D-15 1.45D-09 XBig12= 5.26D+02 1.70D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 1.37D+02 2.82D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.15D+00 2.14D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 1.41D-03 5.18D-03. 57 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 4.54D-07 7.38D-05. 13 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 4.92D-11 7.69D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 8.16D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.018 0.000 178.654 0.004 0.004 62.125 414.123 0.000 386.058 0.009 0.013 96.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.500S 2017-07-21T13:52:49.000+02:00 -100.69843 -100.69843 -9.97302 -9.97300 -9.94835 -9.92792 -9.92790 -9.92696 -9.92423 -9.92422 -9.91989 -9.91988 -9.91897 -9.91892 -9.17756 -9.17754 -7.00354 -7.00354 -6.98964 -6.98963 -6.98891 -6.98890 -0.83341 -0.79162 -0.79060 -0.74534 -0.73369 -0.69320 -0.66271 -0.65288 -0.59387 -0.58019 -0.55445 -0.51414 -0.47352 -0.46945 -0.44302 -0.43003 -0.42020 -0.39669 -0.39405 -0.37999 -0.36984 -0.36925 -0.34683 -0.33095 -0.32933 -0.31745 -0.31714 -0.31598 -0.29923 -0.28440 -0.26875 -0.24233 -0.24187 -0.23684 -0.19156 -0.08093 -0.05949 -0.02282 -0.01859 -0.00414 0.03154 0.07604 0.08256 0.09930 0.10713 0.11811 0.12287 0.13745 0.15866 0.16607 0.17102 0.17313 0.19108 0.19487 0.20954 0.22216 0.22385 0.24821 0.24853 0.25040 0.27020 0.28271 0.28590 0.28604 0.30332 0.31443 0.31546 0.32169 0.33894 0.34297 0.34793 0.35289 0.35867 0.37235 0.38337 0.38619 0.39953 0.40445 0.41424 0.42790 0.43066 0.43449 0.46275 0.47129 0.47407 0.49906 0.50717 0.51930 0.52817 0.55383 0.55941 0.57771 0.58561 0.62540 0.62685 0.64640 0.65524 0.66158 0.69221 0.71272 0.71686 0.73877 0.75921 0.78934 0.81353 0.82650 0.89547 0.90621 0.94786 0.94949 0.95180 0.96714 0.98432 1.02834 1.03548 1.03667 1.10292 1.13445 1.13877 1.16338 1.16523 1.17240 1.18146 1.22164 1.22485 1.38655 1.40990 1.51003 5.86727 5.87053 5.89533 5.91103 5.92519 6.01105 8.80379 8.88354 22.23948 22.49143 22.55175 22.57770 22.59564 22.60151 22.63939 22.67860 22.67984 22.70443 22.76804 22.79762 217.70848 217.78845 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 C C C C C C C C C C C C H H H H H H H H -0.029823 -0.029829 -0.175424 -0.548138 -0.548139 0.318014 0.318019 0.722910 -0.431724 -0.431722 -0.349600 -0.349595 -0.212572 -0.212579 0.239178 0.239164 0.239178 0.239165 0.249537 0.249537 0.252220 0.252221 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 Cl Cl C C C C C C C C C C C C -0.029823 -0.029829 -0.175424 -0.069795 -0.069797 0.318014 0.318019 0.722910 -0.182186 -0.182185 -0.349600 -0.349595 0.039648 0.039642 0.00000 1.94463353e+00 5.47511598e-06 2.28901832e-05 2.02017697e+02 -2.00287828e-06 1.78654399e+02 3.86653012e-03 3.81499802e-03 6.21251665e+01 -0.0032 -0.0025 -0.0024 1.1098 12.1513 12.3864 48.3840 84.7684 113.2819 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 48.3804 84.7684 113.2818 185.2515 190.7599 233.7144 296.1531 301.8875 314.4430 370.7109 462.8850 465.0684 472.3260 508.2279 554.9926 570.0255 609.6042 618.5080 689.1582 711.8907 743.8966 808.2261 814.6947 822.8330 848.7827 851.3443 935.6897 946.5056 964.3985 1013.2335 1025.8167 1060.5338 1119.6656 1124.7922 1148.6213 1198.0783 1207.7815 1222.1337 1225.2903 1231.4593 1293.6877 1338.5848 1348.9678 1368.5529 1441.7514 1444.1431 1449.6148 1469.5674 1502.8457 1573.8014 1610.4997 1613.8706 2992.6907 3004.9857 3035.8289 3057.2152 3142.6777 3142.8881 3165.8553 3166.0255 7.2891 1.9305 4.6926 4.4243 31.0436 12.2878 4.3763 4.2304 9.4504 11.2821 4.3695 3.3390 4.0658 5.5781 6.5359 6.8145 4.0850 3.5826 6.4739 7.0122 2.4788 6.3457 1.8964 1.2752 5.7324 1.4154 1.3736 1.3621 3.2207 1.9532 3.9983 4.0257 1.9426 2.6119 1.1678 1.4889 1.0997 1.9160 1.7100 1.5551 2.0815 2.5150 2.6203 4.8236 1.7840 4.5769 1.6142 1.1324 4.3504 7.7848 7.4249 8.7710 1.0592 1.0620 1.1027 1.1023 1.0895 1.0898 1.0957 1.0955 0.0101 0.0082 0.0355 0.0895 0.6656 0.3955 0.2261 0.2272 0.5505 0.9135 0.5516 0.4255 0.5344 0.8489 1.1861 1.3046 0.8944 0.8075 1.8116 2.0938 0.8082 2.4423 0.7416 0.5087 2.4332 0.6044 0.7086 0.7190 1.7649 1.1815 2.4789 2.6677 1.4349 1.9470 0.9077 1.2592 0.9452 1.6861 1.5126 1.3894 2.0525 2.6551 2.8093 5.3229 2.1848 5.6240 1.9986 1.4408 5.7891 11.3605 11.3465 13.4598 5.5895 5.6501 5.9875 6.0702 6.3396 6.3422 6.4704 6.4696 0.0000 0.0000 0.1496 8.2994 0.7452 0.4195 1.7675 0.0000 0.2323 7.2444 0.9068 0.1722 0.0000 13.0265 0.0660 1.4413 12.5241 0.0000 9.8503 14.5812 5.8833 11.6915 14.8190 0.0000 20.6741 73.2567 0.0000 0.9700 0.0370 0.0000 43.7511 0.9345 34.9251 4.7860 0.5400 2.7506 0.0001 23.1720 8.2216 8.2124 6.0631 31.0803 56.1314 1.4926 2.1040 31.8721 3.8990 5.8179 0.0853 17.4127 18.0471 1.0884 17.2487 46.4982 0.0001 28.1762 13.6278 6.5882 12.9128 0.0068 17 17 6 6 6 6 6 6 6 6 6 6 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