Gaussian 09 GINC-KIMIK2132 CBGUSER 000078601 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.60219999999993 0 1 AuxInfo=1/0/N:14,16,10,12,15,11,3,9,5,4,13,7,6,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17104.inp" -scrdir="/scratch/" chk=000078601.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 13 8 4 5 17 18 6 9 7 10 8 11 8 12 13 19 14 20 15 21 16 22 15 16 24 23 25 1.721 1.2253 1.504 1.504 1.0975 1.0975 1.3989 1.4038 1.3989 1.4037 1.4788 1.4011 1.4788 1.4011 1.395 1.0884 1.395 1.0876 1.3943 1.0868 1.3945 1.0867 1.392 1.392 1.086 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 4 4 4 5 5 17 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 4 4 13 5 5 14 6 6 15 7 7 16 1 1 9 10 10 16 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 19 19 14 20 20 15 21 21 16 22 22 9 15 15 16 24 24 13 23 23 14 25 25 115.6015 108.1428 108.1392 108.1402 108.1403 108.4937 122.3899 118.8086 118.8015 122.3872 118.8053 118.8075 120.0702 120.4639 119.4659 120.0723 120.4611 119.4667 120.2635 120.2575 119.4789 120.7666 119.3226 119.9108 120.765 120.1364 119.0986 120.0159 121.3104 118.6738 120.0196 121.3288 118.6516 120.0206 120.041 119.9384 119.9469 120.0006 120.0524 120.0138 119.1645 120.8218 120.0 119.9877 120.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 1 1 9 9 10 10 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 13 19 13 19 8 12 8 12 14 20 14 20 2 7 2 7 15 21 15 21 2 6 2 6 16 22 16 22 1 15 1 15 16 24 16 24 13 23 13 23 14 25 14 25 11 23 11 23 12 25 12 25 -0.0931 179.9379 -121.446 58.585 121.2571 -58.7119 0.0737 -179.9472 121.428 -58.5929 -121.2759 58.7032 0.0272 -179.9646 179.9962 0.0044 179.9753 -0.0236 0.0052 -179.9938 0.0106 179.9891 -179.9685 0.01 -179.9996 0.0142 -0.0198 179.9941 179.962 0.0622 -0.0461 -179.9458 -0.0142 179.9998 179.9939 0.0079 -179.9809 -0.0811 0.0404 179.9402 0.0141 -179.9988 179.9927 -0.0202 179.9802 -0.0051 -0.0208 179.9939 0.0054 -179.9905 179.9917 -0.0042 0.0143 -179.9835 -179.9992 0.0029 -0.0287 179.989 179.9839 0.0016 -179.99 0.0078 -0.0048 179.993 0.019 -179.9987 -179.9851 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6329 LenP2D= 21573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.43D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.01255 0.01402 0.01591 0.01626 0.01805 0.01832 0.02093 0.02094 0.02103 0.02104 0.02116 0.02118 0.02165 0.02167 0.02170 0.02171 0.02180 0.02181 0.03567 0.04204 0.06522 0.09855 0.10621 0.11415 0.15701 0.16000 0.16000 0.16001 0.16002 0.16039 0.16431 0.21984 0.22212 0.22584 0.23728 0.24098 0.24554 0.24720 0.24999 0.25001 0.25007 0.27487 0.31130 0.31568 0.33830 0.33956 0.34253 0.34932 0.35037 0.35124 0.35155 0.35194 0.35207 0.35275 0.35538 0.39872 0.41677 0.41732 0.41820 0.44591 0.45140 0.45639 0.45915 0.45975 0.46611 0.46678 0.49871 0.88079 RFO step: Lambda=-2.82998856D-06. 1 2 3 0.00165563 0.00000465 0.00000000 0.00000326 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A43 A44 A45 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 D66 D67 D68 3.44213 2.40741 2.86593 2.86770 2.09752 2.09756 2.68832 2.67858 2.68903 2.67868 2.82223 2.68702 2.82102 2.68785 2.65256 2.06931 2.66297 2.07309 2.65339 2.06858 2.65413 2.06900 2.67019 2.68138 2.07050 2.06584 2.06928 2.02219 1.89993 1.90022 1.90093 1.90122 1.82964 2.12433 2.07867 2.08019 2.12541 2.08381 2.07397 2.12122 2.09268 2.06928 2.11971 2.09477 2.06871 2.11126 2.11838 2.05350 2.08589 2.10069 2.09661 2.11032 2.08299 2.08988 2.11368 2.05559 2.11392 2.10478 2.05294 2.12547 2.07479 2.07435 2.13404 2.09632 2.09188 2.09499 2.05990 2.11944 2.10385 2.08622 2.10048 2.09648 -0.00174 3.13946 -2.15044 0.99077 2.14757 -0.99441 0.00175 -3.13944 2.14992 -0.99127 -2.14704 0.99497 -0.00153 3.14082 3.14045 -0.00039 -3.14094 0.00036 0.00028 3.14157 0.00152 -3.14082 -3.14048 0.00037 3.14094 -0.00036 -0.00026 -3.14156 3.13534 0.00473 -0.00700 -3.13760 0.00027 3.14142 -3.14059 0.00056 -3.13528 -0.00472 0.00704 3.13760 -0.00028 -3.14142 3.14059 -0.00055 3.14140 -0.00005 0.00011 -3.14135 0.00006 -3.14143 3.14136 -0.00014 -0.00004 3.14143 -3.14117 0.00030 0.00008 -3.14140 3.14120 -0.00028 -3.14152 0.00019 -0.00007 -3.14154 0.00003 3.14151 3.14152 -0.00018 0.00004 -0.00029 0.00002 0.00004 -0.00004 -0.00004 -0.00004 0.00010 -0.00001 0.00004 0.00012 -0.00007 0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00003 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00005 0.00004 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00005 0.00008 -0.00003 -0.00002 0.00010 -0.00008 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00001 0.00009 0.00005 0.00007 0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00009 -0.00005 -0.00007 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00025 -0.00021 0.00028 -0.00017 -0.00002 0.00001 -0.00006 -0.00003 -0.00025 0.00021 -0.00029 0.00017 0.00002 -0.00001 0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 0.00052 0.00015 0.00016 0.00019 0.00020 0.00017 -0.00023 0.00011 -0.00007 -0.00014 0.00016 0.00002 0.00012 0.00014 0.00008 0.00010 0.00009 -0.00002 0.00010 0.00008 0.00013 0.00023 0.00009 0.00008 0.00002 0.00003 -0.00003 0.00046 0.00009 0.00039 0.00003 -0.00105 -0.00024 0.00012 0.00012 -0.00013 0.00024 -0.00011 0.00053 -0.00042 -0.00010 0.00040 -0.00009 -0.00031 0.00030 0.00025 -0.00052 0.00024 0.00007 -0.00031 0.00020 -0.00030 0.00009 0.00043 -0.00073 0.00030 0.00022 -0.00096 0.00073 0.00003 0.00017 -0.00020 -0.00002 -0.00009 0.00012 -0.00017 0.00038 -0.00021 -0.00020 0.00003 0.00017 0.00088 0.00132 0.00002 0.00046 0.00097 0.00141 -0.00087 -0.00133 0.00003 -0.00044 -0.00099 -0.00145 0.00147 0.00080 0.00103 0.00036 -0.00068 -0.00043 -0.00025 0.00000 -0.00150 -0.00081 -0.00103 -0.00035 0.00069 0.00044 0.00024 -0.00001 0.00553 -0.00375 0.00619 -0.00309 -0.00027 0.00013 -0.00091 -0.00052 -0.00556 0.00376 -0.00623 0.00309 0.00028 -0.00014 0.00094 0.00052 0.00014 0.00004 -0.00010 -0.00020 -0.00005 -0.00012 0.00020 0.00013 0.00006 0.00015 -0.00035 -0.00026 -0.00008 -0.00018 0.00035 0.00026 -0.00004 -0.00014 0.00006 -0.00003 -0.00003 0.00006 0.00004 0.00013 0.00048 -0.00079 -0.00022 -0.00023 -0.00030 -0.00031 -0.00030 0.00039 -0.00019 0.00010 0.00022 -0.00026 -0.00007 -0.00020 -0.00028 -0.00015 -0.00018 -0.00014 0.00006 -0.00017 -0.00013 -0.00020 -0.00040 -0.00015 -0.00013 -0.00006 -0.00005 0.00006 -0.00038 -0.00044 -0.00027 -0.00033 0.00152 0.00036 -0.00018 -0.00018 0.00018 -0.00036 0.00017 -0.00081 0.00066 0.00015 -0.00061 0.00013 0.00048 -0.00043 -0.00037 0.00082 -0.00044 -0.00007 0.00051 -0.00030 0.00043 -0.00013 -0.00065 0.00104 -0.00039 -0.00034 0.00141 -0.00107 -0.00010 -0.00033 0.00043 0.00002 0.00016 -0.00019 0.00018 -0.00050 0.00032 0.00031 -0.00003 -0.00028 0.00029 0.00035 0.00092 0.00098 -0.00045 -0.00039 -0.00030 -0.00036 -0.00098 -0.00104 0.00050 0.00044 0.00027 0.00014 0.00021 0.00007 -0.00012 -0.00005 -0.00006 0.00001 -0.00025 -0.00012 -0.00019 -0.00006 0.00012 0.00005 0.00006 -0.00001 0.00108 -0.00082 0.00122 -0.00068 -0.00003 0.00003 -0.00017 -0.00011 -0.00110 0.00081 -0.00123 0.00068 0.00002 -0.00002 0.00015 0.00011 0.00005 0.00001 -0.00003 -0.00007 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00002 -0.00008 -0.00004 0.00002 -0.00001 0.00007 0.00003 0.00000 -0.00005 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00004 0.00033 -0.00027 -0.00008 -0.00007 -0.00011 -0.00011 -0.00012 0.00016 -0.00009 0.00003 0.00008 -0.00010 -0.00006 -0.00008 -0.00014 -0.00006 -0.00007 -0.00005 0.00004 -0.00007 -0.00005 -0.00007 -0.00017 -0.00006 -0.00004 -0.00003 -0.00002 0.00002 0.00008 -0.00035 0.00012 -0.00030 0.00048 0.00012 -0.00006 -0.00005 0.00006 -0.00012 0.00006 -0.00028 0.00023 0.00005 -0.00021 0.00004 0.00016 -0.00013 -0.00012 0.00030 -0.00020 0.00000 0.00020 -0.00010 0.00014 -0.00004 -0.00022 0.00031 -0.00010 -0.00011 0.00046 -0.00034 -0.00007 -0.00016 0.00023 0.00000 0.00007 -0.00007 0.00001 -0.00013 0.00011 0.00011 0.00000 -0.00011 0.00117 0.00168 0.00094 0.00144 0.00051 0.00101 -0.00117 -0.00170 -0.00095 -0.00148 -0.00049 -0.00101 0.00174 0.00093 0.00124 0.00043 -0.00080 -0.00048 -0.00031 0.00001 -0.00175 -0.00094 -0.00122 -0.00041 0.00081 0.00049 0.00030 -0.00002 0.00662 -0.00457 0.00741 -0.00378 -0.00030 0.00016 -0.00108 -0.00063 -0.00666 0.00457 -0.00746 0.00377 0.00030 -0.00016 0.00109 0.00063 0.00019 0.00005 -0.00013 -0.00027 -0.00006 -0.00016 0.00025 0.00016 0.00003 0.00017 -0.00044 -0.00030 -0.00006 -0.00019 0.00042 0.00029 -0.00005 -0.00019 0.00010 -0.00004 -0.00006 0.00007 0.00004 0.00017 3.44246 2.40715 2.86585 2.86763 2.09742 2.09745 2.68820 2.67873 2.68894 2.67871 2.82231 2.68692 2.82097 2.68776 2.65242 2.06924 2.66289 2.07303 2.65343 2.06851 2.65408 2.06893 2.67002 2.68132 2.07045 2.06581 2.06926 2.02221 1.90001 1.89987 1.90105 1.90092 1.83012 2.12445 2.07860 2.08014 2.12547 2.08369 2.07403 2.12094 2.09291 2.06933 2.11950 2.09481 2.06887 2.11113 2.11826 2.05380 2.08569 2.10069 2.09681 2.11022 2.08313 2.08984 2.11346 2.05590 2.11383 2.10466 2.05339 2.12513 2.07473 2.07419 2.13426 2.09632 2.09195 2.09491 2.05991 2.11931 2.10396 2.08633 2.10049 2.09637 -0.00057 3.14114 -2.14950 0.99220 2.14808 -0.99339 0.00058 -3.14113 2.14896 -0.99275 -2.14752 0.99395 0.00022 -3.14143 -3.14149 0.00004 3.14145 -0.00012 -0.00003 3.14158 -0.00023 3.14143 3.14148 -0.00005 -3.14144 0.00014 0.00004 -3.14157 -3.14123 0.00016 0.00042 -3.14138 -0.00002 3.14158 3.14152 -0.00007 3.14124 -0.00015 -0.00042 3.14138 0.00002 -3.14158 -3.14151 0.00008 3.14159 -0.00001 -0.00002 3.14157 0.00000 -3.14159 -3.14157 0.00002 -0.00001 -3.14159 3.14157 0.00000 0.00002 3.14159 -3.14156 0.00000 -3.14157 0.00000 0.00003 -3.14158 -0.00003 3.14158 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000070 0.009842 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.617030e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 13 8 4 5 17 18 6 9 7 10 8 11 8 12 13 19 14 20 15 21 16 22 15 16 24 23 25 1.8215 1.2739 1.5166 1.5175 1.11 1.11 1.4226 1.4174 1.423 1.4175 1.4935 1.4219 1.4928 1.4223 1.4037 1.095 1.4092 1.097 1.4041 1.0946 1.4045 1.0949 1.413 1.4189 1.0957 1.0932 1.095 -DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A43 A44 A45 4 4 4 5 5 17 3 3 6 3 3 7 4 4 8 5 5 8 2 2 6 4 4 13 5 5 14 6 6 15 7 7 16 1 1 9 10 10 16 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 19 19 14 20 20 15 21 21 16 22 22 9 15 15 16 24 24 13 23 23 14 25 25 115.8629 108.858 108.8743 108.9154 108.9321 104.8307 121.715 119.0989 119.1861 121.7771 119.3933 118.8297 121.537 119.9017 118.5613 121.4504 120.0214 118.5282 120.966 121.374 117.6569 119.5127 120.3606 120.1268 120.9122 119.3464 119.7413 121.1047 117.7764 121.1189 120.5949 117.6247 121.7804 118.877 118.8517 122.2713 120.11 119.856 120.034 118.0235 121.4349 120.5416 119.5318 120.3489 120.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D66 D67 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 1 1 9 9 10 10 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 13 19 13 19 8 12 8 12 14 20 14 20 2 7 2 7 15 21 15 21 2 6 2 6 16 22 16 22 1 15 1 15 16 24 16 24 13 23 13 23 14 25 14 25 11 23 11 23 12 25 12 -0.0998 179.8781 -123.2111 56.7668 123.0467 -56.9754 0.1001 -179.8765 123.1813 -56.7953 -123.0161 57.0073 -0.0874 -180.0443 -180.0653 -0.0222 180.0375 0.0204 0.016 179.9988 0.0868 180.0442 180.0636 0.0209 -180.0376 -0.0205 -0.0149 -179.9979 -180.3584 0.2711 -0.4009 -179.7714 0.0156 179.99 180.0574 0.0318 180.3616 -0.2706 0.4036 179.7714 -0.0161 -179.9901 -180.0575 -0.0315 179.9892 -0.0029 0.0063 180.0142 0.0037 -179.9907 -180.0134 -0.0078 -0.0025 -180.0095 180.0239 0.017 0.0047 180.0108 -180.0224 -0.0163 -179.9961 0.0108 -0.0039 -179.997 0.0015 179.9955 179.9959 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,16,10,12,15,11,3,9,5,4,13,7,6,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.684947 0.000000 5.200131 4.170810 0.000000 4.014450 3.601761 1.503953 0.000000 6.525945 3.601701 1.504029 2.545355 0.000000 4.512463 2.348340 2.544143 1.398870 2.908479 0.000000 6.850582 2.348250 2.544164 2.908452 1.398853 2.554599 0.000000 5.991201 1.225318 2.945492 2.493342 2.493334 1.478808 1.478785 0.000000 2.703746 4.759609 2.503447 1.403791 3.834094 2.412388 4.312235 3.772319 0.000000 7.702010 4.759519 2.503411 3.833986 1.403720 4.312190 2.412387 3.772283 5.001006 0.000000 3.997840 2.790253 3.825628 2.430531 4.309287 1.401143 3.830357 2.487680 2.785647 5.712997 0.000000 8.229189 2.790097 3.825585 4.309197 2.430426 3.830307 1.401079 2.487615 5.712978 2.785631 4.974687 0.000000 1.720983 4.993654 3.796132 2.433168 4.978470 2.791485 5.169687 4.270218 1.395038 6.245839 2.413154 6.533950 0.000000 8.946500 4.993550 3.796050 4.978336 2.433032 5.169631 2.791468 4.270179 6.245800 1.394975 6.533959 2.413190 7.411352 0.000000 2.701484 4.183445 4.311219 2.807838 5.168292 2.421102 4.975675 3.769699 2.412895 6.543151 1.394278 6.224148 1.391999 7.533718 0.000000 9.177547 4.183512 4.311350 5.168400 2.807893 4.975855 2.421281 3.769872 6.543342 2.412959 6.224386 1.394497 7.533943 1.392014 7.396885 0.000000 5.310581 4.894668 1.097544 2.120014 2.120047 3.240818 3.240707 3.696573 2.761307 2.761289 4.424129 4.423877 4.082923 4.082721 4.757632 4.757513 0.000000 5.311562 4.893003 1.097539 2.119964 2.120045 3.239703 3.239843 3.694862 2.762127 2.762052 4.423022 4.423177 4.083252 4.083254 4.757181 4.757499 1.781402 0.000000 2.851689 5.717115 2.686982 2.156791 4.172941 3.397894 4.934932 4.647007 1.088403 5.124205 3.874050 6.320521 2.155231 6.465432 3.398686 6.974030 2.679358 2.681154 0.000000 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2.932543 1.422972 2.555126 0.000000 6.117078 1.273948 3.001062 2.544945 2.543630 1.493460 1.492821 0.000000 2.785256 4.859796 2.529824 1.417441 3.873742 2.449401 4.349978 3.831807 0.000000 7.840583 4.859875 2.534496 3.875939 1.417497 4.347991 2.445287 3.827837 5.058136 0.000000 4.092538 2.833094 3.865427 2.462196 4.352219 1.421910 3.850429 2.506551 2.822657 5.769585 0.000000 8.364684 2.840002 3.868495 4.354653 2.464384 3.850690 1.422348 2.505941 5.772030 2.818151 5.011243 0.000000 1.821497 5.049640 3.819426 2.437146 5.007983 2.802716 5.184844 4.295621 1.403673 6.295417 2.415044 6.569112 0.000000 9.095311 5.080992 3.838910 5.030138 2.459153 5.208189 2.827846 4.320152 6.313255 1.409182 6.592655 2.439385 7.466559 0.000000 2.792554 4.237153 4.373003 2.856634 5.232337 2.460934 5.015855 3.808807 2.466751 6.624294 1.404115 6.279978 1.413003 7.616518 0.000000 9.329814 4.244298 4.366498 5.226701 2.849229 5.010450 2.455447 3.804800 6.617104 2.450575 6.275562 1.404505 7.586958 1.418926 7.470871 0.000000 5.416053 5.029502 1.109962 2.149474 2.151034 3.292638 3.294801 3.783033 2.790858 2.797868 4.489668 4.493356 4.119583 4.136546 4.839577 4.833604 0.000000 5.418371 5.029511 1.109980 2.149698 2.151262 3.291909 3.294072 3.780534 2.792547 2.799579 4.489629 4.493317 4.121181 4.138176 4.840462 4.834489 1.759199 0.000000 2.906086 5.835830 2.735025 2.185695 4.233820 3.447117 4.995647 4.725816 1.095031 5.205212 3.917548 6.402646 2.170793 6.557869 3.452434 7.073912 2.717488 2.720070 0.000000 7.909235 5.830697 2.724624 4.222448 2.176461 4.983153 3.439342 4.715512 5.189384 1.097030 6.389417 3.915170 6.529188 2.173265 7.069617 3.443217 2.709322 2.711943 5.102806 0.000000 4.973415 2.465184 4.726765 3.438562 4.945561 2.161201 4.151013 2.668224 3.916808 6.337837 1.094645 5.082441 3.421746 6.975788 2.181395 6.440402 5.389005 5.388484 5.011805 7.078311 0.000000 8.768803 2.469987 4.727749 4.945315 3.439373 4.148521 2.160085 2.664946 6.338543 3.912444 5.079544 1.094868 6.948384 3.445834 6.439942 2.188864 5.390737 5.390211 7.088443 5.009462 4.912553 0.000000 2.921590 4.902798 5.465952 3.949722 6.299906 3.458489 5.992037 4.689306 3.452164 7.700066 2.183504 7.192185 2.182102 8.656757 1.093197 8.436456 5.908534 5.909505 4.346320 8.161800 2.539983 7.243762 0.000000 10.010937 6.153973 4.707338 6.003691 3.448308 6.276148 3.923495 5.415796 7.226719 2.173367 7.670954 3.432918 8.437516 1.095660 8.660922 2.184050 4.878294 4.880413 7.365117 2.498847 8.070648 4.357694 9.712629 0.000000 10.385470 4.901212 5.461454 6.293382 3.944239 5.982670 3.449258 4.679073 7.692668 3.442364 7.182544 2.173900 8.624737 2.184434 8.431696 1.095015 5.905803 5.906762 8.167326 4.346549 7.237269 2.534446 9.361244 2.516798 0.000000 1.2695334 0.2483730 0.2079990 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 7021 NPrTT= 35873 LenC2= 6315 LenP2D= 21427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.59D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.01496906135 -1072.39872477452 0.616244286837 -1073.00983419293 -0.611109418418 -1073.25801477346 -0.248180580526 -1073.26268692733 -0.004672153867 -1073.28368811158 -0.021001184249 -1073.28433608750 -0.000647975928 -1073.28443592788 -0.000099840377 -1073.28446324216 -0.000027314280 -1073.28446598019 -0.000002738034 -1073.28469931811 -0.000233337913 -1073.28469930684 0.000000011267 -1073.28469954856 -0.000000241715 -1073.28469970657 -0.000000158016 -1073.28469973430 -0.000000027733 -1073.28469973737 -0.000000003069 -1073.28469973755 -0.000000000173 -1073.28469973755 -0.000000000004 -1073.28469973756 -0.000000000013 -1073.28469974 19 1.069902176650e+03 -4.655318434567e+03 1.444534473609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626636. IVT= 124992 IEndB= 124992 NGot= 4160749568 MDV= 4009392441 LenX= 4009392441 LenY= 4009357404 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03437096e-01 1.30498523e+00 5.90529443e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.040343141 0.018245995 -0.000016105 -0.006185434 -0.070780883 0.000046537 0.000065852 -0.006910257 -0.000051114 0.004922843 0.009010654 0.000037820 -0.000072259 0.011782978 0.000032334 -0.012878168 -0.001570873 0.000083768 0.010445967 -0.002505845 0.000091880 0.003512391 0.040861457 -0.000187208 -0.000581199 0.010362861 -0.000004854 -0.000284102 0.007725268 -0.000023609 0.009027246 -0.004263780 -0.000024394 -0.011223819 -0.006863301 -0.000039261 -0.030410281 -0.005340460 -0.000002411 -0.004963143 0.012874354 -0.000007194 0.005917499 -0.017595490 0.000002662 -0.007355102 -0.012684231 0.000016199 0.000815073 0.007919742 -0.002565053 0.000814800 0.007913030 0.002601744 0.001466163 0.005282076 -0.000002808 0.001945346 0.006278580 0.000007473 -0.005657578 -0.004041123 0.000004060 0.005674736 -0.005607689 0.000004741 0.005447698 -0.001375173 0.000002157 -0.005192359 0.004166954 -0.000001415 -0.005595310 -0.002884845 -0.000005950 0.070780883 0.012570221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.29791440137 -1073.29796439927 -0.000049997897 -1073.29795932195 0.000005077316 -1073.29796541525 -0.000006093296 -1073.29796547046 -0.000000055210 -1073.29796552346 -0.000000053003 -1073.29796552496 -0.000000001502 -1073.29796552506 -0.000000000100 -1073.29796552506 -0.000000000005 -1073.29796552511 -0.000000000049 -1073.29796553 10 1.068894701423e+03 -4.621859498580e+03 1.428388212691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626636. IVT= 124992 IEndB= 124992 NGot= 4160749568 MDV= 4009392441 LenX= 4009392441 LenY= 4009357404 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713839 -18.750548 -9.990107 -9.983437 -9.948308 -9.940349 -9.932827 -9.931969 -9.931190 -9.930976 -9.926887 -9.926465 -9.925785 -9.921436 -9.919529 -9.917136 -9.192856 -7.018574 -7.005020 -7.004452 -0.944695 -0.826519 -0.803347 -0.778919 -0.737490 -0.708377 -0.698957 -0.683779 -0.649474 -0.597217 -0.569116 -0.556714 -0.544893 -0.502823 -0.486485 -0.457218 -0.436061 -0.425462 -0.423331 -0.422495 -0.403694 -0.394909 -0.380703 -0.377607 -0.368185 -0.367778 -0.356448 -0.351873 -0.330777 -0.326248 -0.314916 -0.308038 -0.291231 -0.278665 -0.250013 -0.239972 -0.233556 -0.233093 -0.206427 -0.109264 -0.063983 -0.057525 -0.049982 -0.023958 0.004779 0.080698 0.083080 0.084166 0.098487 0.105625 0.117884 0.122175 0.126627 0.139555 0.144970 0.154323 0.173000 0.179044 0.189731 0.200425 0.202686 0.212947 0.217648 0.226720 0.240282 0.250859 0.258748 0.266930 0.275216 0.281256 0.287383 0.296022 0.302642 0.318667 0.321816 0.327985 0.338167 0.345232 0.348621 0.350246 0.355236 0.362074 0.363655 0.364906 0.379559 0.385803 0.388791 0.395610 0.405031 0.406497 0.418820 0.433255 0.442964 0.453556 0.460040 0.472237 0.473463 0.481089 0.498186 0.506593 0.527712 0.537455 0.543226 0.565946 0.585875 0.607379 0.614954 0.618165 0.642450 0.649645 0.677350 0.683518 0.695042 0.713930 0.734585 0.785775 0.800144 0.808410 0.812190 0.844026 0.849230 0.885084 0.900983 0.921737 0.936127 0.951973 0.964459 0.989630 0.994317 1.005348 1.024297 1.071627 1.100746 1.105184 1.137404 1.155818 1.186286 1.194568 1.207041 1.258442 1.284482 1.319471 1.420874 1.445035 1.453843 1.704739 5.864823 5.898090 5.900249 8.807438 22.247228 22.414495 22.493121 22.542666 22.562301 22.574754 22.611524 22.656225 22.687100 22.705968 22.708860 22.714849 22.774081 22.776248 41.558339 217.710462 137.016870 29.117262 15.953995 15.956245 15.953974 15.954012 15.955050 15.953105 15.952174 15.954437 15.952244 15.954075 15.955774 15.954149 15.955523 15.954160 21.398097 20.479098 20.497401 20.497693 2.589878 1.782994 1.666064 2.087066 1.659510 1.761126 1.621074 1.908023 1.617558 1.621019 1.614585 1.518109 1.544419 1.479491 1.233081 1.398559 1.339276 1.369276 1.751176 0.907023 1.331495 1.325472 1.497118 1.355960 2.038925 1.202010 1.172773 1.721131 1.483357 1.232884 1.637432 1.573916 1.812099 2.383129 1.158858 1.367403 1.236943 1.715361 2.366438 1.754724 1.384337 1.491652 1.450196 2.683872 1.753834 1.197662 1.796230 1.126958 1.755178 1.404631 1.148441 1.161620 1.325767 1.237846 1.325498 1.366734 1.311724 1.489098 1.365167 1.377633 1.837211 1.153911 1.389065 1.642119 1.191205 1.079412 1.279464 1.290276 2.265333 1.160974 1.647869 1.348672 2.192045 1.924190 1.335743 1.859639 1.671902 1.827129 1.748494 1.432427 1.711939 2.246016 1.506200 1.744662 1.528574 1.965579 1.429931 2.033769 1.493769 2.074954 2.394280 1.440710 2.362284 1.499740 2.346552 2.225878 1.531917 2.061005 2.303155 2.582901 2.308296 1.566040 2.326069 2.381819 1.645249 3.073812 3.134494 2.097747 3.492604 2.867393 2.727392 3.177398 2.495446 2.369592 2.685435 2.493978 2.675243 2.570465 2.349835 2.570767 2.188726 2.741251 2.892809 2.890578 2.804351 2.952930 2.914778 2.897838 2.922329 2.999063 2.895356 2.575968 2.954270 3.288567 2.942007 2.814081 3.014419 2.872456 2.964150 3.008135 2.735284 2.836704 2.960894 3.011039 2.892132 5.128334 16.518654 16.514991 16.580070 34.865555 57.410884 57.406143 57.414483 57.406518 57.403637 57.405477 57.415402 57.402905 57.401262 57.386749 57.400825 57.392835 57.384286 57.382535 105.843005 561.933443 1.068894701423D+03 PT869.100S 2017-06-13T09:01:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H 0.007013 -0.203696 -0.717664 0.419753 0.394522 0.083585 0.074495 -0.053037 -0.346719 -0.393704 -0.362984 -0.366005 -0.185198 -0.236655 -0.210946 -0.235961 0.252546 0.252662 0.263754 0.245622 0.290779 0.287279 0.261209 0.238290 0.241060 0.00000 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0.54323 0.56595 0.58587 0.60738 0.61495 0.61816 0.64245 0.64964 0.67735 0.68352 0.69504 0.71393 0.73459 0.78578 0.80014 0.80841 0.81219 0.84403 0.84923 0.88508 0.90098 0.92174 0.93613 0.95197 0.96446 0.98963 0.99432 1.00535 1.02430 1.07163 1.10075 1.10518 1.13740 1.15582 1.18629 1.19457 1.20704 1.25844 1.28448 1.31947 1.42087 1.44504 1.45384 1.70474 5.86482 5.89809 5.90025 8.80744 22.24723 22.41449 22.49312 22.54267 22.56230 22.57475 22.61152 22.65622 22.68710 22.70597 22.70886 22.71485 22.77408 22.77625 41.55834 217.71046 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 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22402 0.97468 1.01020 1.08930 0.92806 1.78534 1.79990 1.80224 0.22861 0.22745 0.22787 0.70220 0.88790 0.91111 0.62677 0.90148 0.97625 1.13254 0.85915 0.97506 0.86495 1.34190 1.05049 0.97140 0.45592 0.21867 0.35998 1.17418 0.81411 0.71965 0.70615 0.87130 0.90561 0.93320 0.19626 0.17390 0.22970 1.17440 0.81375 0.75599 0.42966 0.91147 0.91726 0.74583 -0.09092 -0.26129 0.19829 1.17440 0.81377 0.75523 0.42877 0.90927 0.91901 0.74860 -0.07713 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0.20404 0.51097 0.22536 0.51553 0.25125 0.51525 0.24724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.047223 -0.230059 -0.724064 0.405564 0.392474 0.103890 0.099272 -0.067914 -0.345653 -0.384106 -0.350716 -0.356200 -0.112192 -0.229561 -0.235369 -0.238611 0.251471 0.251629 0.265234 0.240718 0.290829 0.286183 0.263672 0.233220 0.237513 0.00000 -6.72466141e-01 1.36244593e+00 2.77841075e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7092 3.4630 0.0071 3.8618 -93.4589 -96.6166 -102.6352 -7.5794 0.0118 -0.0074 4.1113 0.9537 -5.0650 -7.5794 0.0118 -0.0074 -194.7008 11.0484 0.0495 -30.0927 -32.3078 -0.0824 -29.9632 -9.8329 0.0446 0.0367 -5050.5814 -1149.4407 -117.5616 -229.0884 1.0214 -158.0169 0.0068 0.5217 0.1000 -974.4917 -954.7539 -214.2660 0.0537 0.1823 -30.6550 0 -1073.2979655 4.203E-9 2.084E-4 3.0566453,0.7090306,-3.7656759,-5.6351078,0.0087886,-0.0054941 C01 [X(C14H9Cl1O1)] -0.6724661 1.3624459 0.0027784 @ 0.000037426 0.000010182 0.000007373 0.000025339 0.000281627 0.000518089 0.000027514 0.000215074 0.000034560 -0.000127236 -0.000120662 0.000016765 -0.000004925 -0.000112973 0.000010907 0.000263510 0.000060358 0.000439533 -0.000162608 0.000023349 0.000443341 -0.000072287 -0.000306722 -0.001425965 0.000121431 0.000061190 -0.000048525 0.000015305 0.000073152 -0.000050621 -0.000205625 -0.000094927 0.000056492 0.000208989 -0.000061007 0.000058281 -0.000057733 -0.000055110 0.000002048 -0.000022173 0.000004222 0.000008824 0.000069037 0.000142438 -0.000022492 -0.000018391 0.000022491 -0.000027506 -0.000005201 -0.000064762 0.000004094 -0.000005620 -0.000076757 0.000007168 -0.000021757 0.000000773 -0.000002601 -0.000012167 -0.000008169 -0.000002300 0.000059732 0.000021404 -0.000013205 -0.000085541 0.000026887 -0.000012654 -0.000008296 -0.000026982 -0.000004415 -0.000010005 -0.000012839 0.000008878 -0.000008716 -0.000002237 -0.000006069 219.60219999999993 AuxInfo=1/0/N:14,16,10,12,15,11,3,9,5,4,13,7,6,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078601 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:14,16,10,12,15,11,3,9,5,4,13,7,6,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8710.inp" -scrdir="/scratch/" chk=000078601-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 000078601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001426 0.000206 0.010379 0.002598 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.336171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.2786384416 186 432 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,16,10,12,15,11,3,9,5,4,13,7,6,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.836146 0.000000 5.307722 4.274986 0.000000 4.109799 3.698915 1.516583 0.000000 6.647286 3.701180 1.517520 2.571140 0.000000 4.624204 2.410653 2.567523 1.422599 2.930529 0.000000 6.965364 2.414885 2.569445 2.932543 1.422971 2.555126 0.000000 6.117077 1.273948 3.001062 2.544945 2.543629 1.493460 1.492821 0.000000 2.785256 4.859797 2.529824 1.417442 3.873742 2.449401 4.349978 3.831807 0.000000 7.840583 4.859875 2.534497 3.875939 1.417497 4.347991 2.445286 3.827837 5.058137 0.000000 4.092538 2.833094 3.865427 2.462196 4.352220 1.421910 3.850429 2.506551 2.822657 5.769586 0.000000 8.364684 2.840002 3.868495 4.354653 2.464385 3.850691 1.422349 2.505941 5.772031 2.818151 5.011244 0.000000 1.821496 5.049640 3.819426 2.437147 5.007983 2.802716 5.184844 4.295621 1.403673 6.295417 2.415045 6.569112 0.000000 9.095310 5.080992 3.838910 5.030138 2.459153 5.208189 2.827846 4.320152 6.313255 1.409182 6.592655 2.439386 7.466559 0.000000 2.792554 4.237152 4.373002 2.856634 5.232337 2.460933 5.015855 3.808807 2.466751 6.624294 1.404115 6.279978 1.413004 7.616518 0.000000 9.329814 4.244297 4.366498 5.226700 2.849229 5.010450 2.455446 3.804799 6.617104 2.450575 6.275561 1.404504 7.586958 1.418926 7.470871 0.000000 5.416053 5.029502 1.109963 2.149474 2.151034 3.292637 3.294801 3.783033 2.790858 2.797868 4.489668 4.493357 4.119583 4.136546 4.839577 4.833604 0.000000 5.418371 5.029511 1.109980 2.149698 2.151263 3.291909 3.294072 3.780534 2.792548 2.799579 4.489630 4.493318 4.121182 4.138176 4.840462 4.834489 1.759199 0.000000 2.906086 5.835830 2.735025 2.185696 4.233820 3.447117 4.995647 4.725817 1.095031 5.205212 3.917549 6.402647 2.170794 6.557869 3.452435 7.073912 2.717487 2.720070 0.000000 7.909235 5.830697 2.724624 4.222448 2.176462 4.983153 3.439342 4.715512 5.189384 1.097030 6.389418 3.915170 6.529188 2.173265 7.069617 3.443218 2.709322 2.711942 5.102806 0.000000 4.973414 2.465184 4.726765 3.438561 4.945561 2.161201 4.151013 2.668224 3.916808 6.337837 1.094644 5.082441 3.421746 6.975788 2.181395 6.440401 5.389005 5.388484 5.011805 7.078311 0.000000 8.768802 2.469987 4.727749 4.945315 3.439373 4.148521 2.160084 2.664945 6.338543 3.912444 5.079544 1.094867 6.948384 3.445834 6.439942 2.188864 5.390736 5.390211 7.088443 5.009462 4.912553 0.000000 2.921589 4.902797 5.465951 3.949722 6.299905 3.458489 5.992036 4.689306 3.452164 7.700066 2.183503 7.192185 2.182102 8.656757 1.093197 8.436455 5.908533 5.909505 4.346320 8.161800 2.539982 7.243761 0.000000 10.010937 6.153973 4.707338 6.003690 3.448308 6.276148 3.923495 5.415796 7.226720 2.173367 7.670955 3.432918 8.437517 1.095660 8.660922 2.184051 4.878294 4.880413 7.365117 2.498847 8.070648 4.357695 9.712629 0.000000 10.385469 4.901212 5.461454 6.293382 3.944239 5.982670 3.449258 4.679073 7.692669 3.442364 7.182544 2.173900 8.624737 2.184434 8.431697 1.095016 5.905804 5.906763 8.167326 4.346550 7.237269 2.534447 9.361244 2.516798 0.000000 C14H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:14,16,10,12,15,11,3,9,5,4,13,7,6,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:25ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s4;s5;s6;s7;s1s9;s10;s11s13;s12s14;s3;s3;s9;s10;s11;s12;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2695335 0.2483731 0.2079990 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= 7021 NPrTT= 35873 LenC2= 6315 LenP2D= 21427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.59D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1073.05029732853 -1072.29329767453 0.756999654002 -1073.00205552105 -0.708757846515 -1073.23889876126 -0.236843240210 -1073.27015152919 -0.031252767932 -1073.29534307096 -0.025191541772 -1073.29716844387 -0.001825372905 -1073.29765847739 -0.000490033523 -1073.29772414504 -0.000065667649 -1073.29774043268 -0.000016287642 -1073.29774532152 -0.000004888835 -1073.29793420493 -0.000188883412 -1073.29793412291 0.000000082016 -1073.29793435927 -0.000000236363 -1073.29793451973 -0.000000160451 -1073.29793457607 -0.000000056341 -1073.29793457905 -0.000000002979 -1073.29793457931 -0.000000000268 -1073.29793457934 -0.000000000022 -1073.29793457937 -0.000000000038 -1073.29793458 20 1.068894956259e+03 -4.621859999337e+03 1.428388470056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509230. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 5.89D+02 1.39D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 1.68D+02 2.01D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 6.13D-01 1.43D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 5.93D-04 3.63D-03. 64 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 1.45D-07 3.12D-05. 15 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 2.12D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 3.04D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.097 0.002 169.652 -0.029 -0.022 63.279 460.754 18.286 417.230 -0.080 -0.192 97.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362.200S 2017-06-13T09:07:56.000+02:00 -100.71382 -18.75054 -9.99010 -9.98344 -9.94831 -9.94035 -9.93282 -9.93197 -9.93119 -9.93098 -9.92689 -9.92646 -9.92579 -9.92143 -9.91953 -9.91713 -9.19284 -7.01856 -7.00500 -7.00443 -0.94469 -0.82651 -0.80334 -0.77891 -0.73748 -0.70838 -0.69896 -0.68378 -0.64948 -0.59721 -0.56912 -0.55671 -0.54489 -0.50282 -0.48648 -0.45721 -0.43606 -0.42546 -0.42333 -0.42250 -0.40369 -0.39491 -0.38070 -0.37761 -0.36818 -0.36778 -0.35645 -0.35187 -0.33078 -0.32625 -0.31492 -0.30804 -0.29123 -0.27867 -0.25001 -0.23997 -0.23356 -0.23309 -0.20642 -0.10926 -0.06399 -0.05752 -0.04998 -0.02396 0.00478 0.08069 0.08308 0.08415 0.09849 0.10562 0.11788 0.12217 0.12663 0.13956 0.14497 0.15432 0.17300 0.17904 0.18973 0.20042 0.20268 0.21295 0.21765 0.22670 0.24019 0.25084 0.25875 0.26685 0.27522 0.28124 0.28740 0.29598 0.30265 0.31866 0.32184 0.32798 0.33817 0.34525 0.34864 0.35025 0.35524 0.36207 0.36362 0.36491 0.37955 0.38580 0.38879 0.39560 0.40503 0.40650 0.41884 0.43321 0.44297 0.45354 0.46005 0.47225 0.47349 0.48111 0.49820 0.50660 0.52772 0.53746 0.54323 0.56596 0.58590 0.60739 0.61496 0.61820 0.64246 0.64966 0.67737 0.68353 0.69504 0.71396 0.73463 0.78580 0.80018 0.80841 0.81219 0.84403 0.84924 0.88509 0.90099 0.92174 0.93615 0.95196 0.96439 0.98962 0.99429 1.00529 1.02430 1.07161 1.10071 1.10517 1.13741 1.15581 1.18629 1.19457 1.20702 1.25845 1.28446 1.31946 1.42089 1.44503 1.45385 1.70474 5.86482 5.89807 5.90025 8.80746 22.24723 22.41449 22.49312 22.54267 22.56230 22.57475 22.61153 22.65623 22.68710 22.70597 22.70886 22.71485 22.77408 22.77625 41.55834 217.71048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.047187 -0.230059 -0.724373 0.405617 0.392565 0.104052 0.099382 -0.068050 -0.345719 -0.384114 -0.350662 -0.356155 -0.112193 -0.229546 -0.235368 -0.238633 0.251494 0.251652 0.265230 0.240723 0.290800 0.286160 0.263659 0.233210 0.237516 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 Cl O C C C C C C C C C C C C C C -0.047187 -0.230059 -0.221226 0.405617 0.392565 0.104052 0.099382 -0.068050 -0.080489 -0.143391 -0.059862 -0.069995 -0.112193 0.003663 0.028291 -0.001117 0.00000 5.86755358e-01 -1.40142990e+00 2.68650749e-03 2.63097395e+02 2.11991577e-03 1.69652375e+02 -2.88639532e-02 -2.15467045e-02 6.32794892e+01 -12.8502 -11.7374 -0.0022 -0.0011 -0.0006 5.4774 34.5161 83.6250 121.6482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2522 83.6250 121.6476 149.6519 174.3843 208.4921 261.6205 277.0338 288.9954 347.0960 402.3356 415.1624 443.0813 464.0923 475.8188 532.0112 535.6825 568.5933 643.4058 660.3833 660.8028 702.4683 723.7834 743.2327 804.1799 831.8322 850.7189 868.5407 868.7433 892.1235 917.3875 960.6716 981.7593 992.0755 1008.0275 1034.8847 1074.3395 1095.4216 1106.9086 1166.9528 1173.3594 1196.4433 1200.2415 1205.4132 1218.9016 1265.4211 1303.7191 1324.7169 1388.7156 1393.9168 1406.1674 1425.4157 1446.6831 1467.2083 1479.1174 1544.0896 1569.2271 1592.3645 1605.6374 1620.3621 2957.8958 2994.9294 3118.8734 3138.3884 3148.7383 3153.1237 3155.5375 3168.0645 3177.8967 4.5134 6.5044 5.0605 9.0097 3.3182 2.9732 7.0037 6.0538 9.7890 6.9797 6.6178 3.1961 3.0241 3.1248 8.9673 4.2267 7.9950 5.4687 6.8449 6.1026 3.9812 6.2024 3.5738 1.5995 1.8448 5.3380 1.5451 4.6080 1.4337 1.3949 7.0819 2.2715 1.4496 1.3532 1.3464 2.1791 2.1607 2.1595 2.1885 1.9230 1.1020 2.9489 1.0987 1.4621 1.7484 1.3914 2.5488 2.2190 8.1149 8.3488 3.4255 1.1504 2.7930 2.6374 2.4604 10.8718 7.2794 7.2050 7.1923 6.9450 1.0607 1.0972 1.0879 1.0890 1.0925 1.0935 1.0890 1.1001 1.0969 0.0031 0.0268 0.0441 0.1189 0.0595 0.0761 0.2824 0.2737 0.4817 0.4954 0.6312 0.3246 0.3498 0.3965 1.1962 0.7048 1.3517 1.0417 1.6695 1.5680 1.0242 1.8033 1.1031 0.5206 0.7029 2.1762 0.6589 2.0481 0.6375 0.6541 3.5116 1.2351 0.8232 0.7847 0.8061 1.3750 1.4694 1.5267 1.5799 1.5429 0.8939 2.4871 0.9325 1.2517 1.5305 1.3128 2.5524 2.2943 9.2206 9.5575 3.9907 1.3771 3.4441 3.3452 3.1715 15.2721 10.5613 10.7639 10.9249 10.7435 5.4676 5.7983 6.2352 6.3196 6.3820 6.4054 6.3891 6.5055 6.5270 0.0011 1.7740 1.6835 1.1659 4.0771 4.7053 3.7776 0.1339 3.2244 11.7732 6.2290 6.0879 0.7728 4.2542 8.9823 3.3775 9.5848 1.1870 3.1827 3.7749 12.8662 9.2836 3.9100 80.4928 1.5630 5.5675 32.2497 16.6351 8.4722 11.7982 79.1962 6.7983 5.9365 1.8942 0.3496 5.0565 33.7554 12.0931 8.0110 14.2000 1.6911 21.3171 0.0174 5.8717 4.7940 1.7804 226.2179 83.2966 2.1148 4.4823 3.7946 22.6429 32.3748 14.6749 0.3852 134.2383 43.7689 80.0385 125.5017 7.1478 6.5167 5.6753 5.8380 11.2391 1.7873 9.2268 1.2813 31.4926 3.7077 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 -0.28 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 0.06 0.00 0.00 0.23 0.05 0.19 -0.44 -0.05 -0.19 -0.44 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.14 0.00 0.00 0.24 0.00 0.00 0.36 0.00 0.00 0.17 0.00 0.00 0.27 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.33 0.00 0.00 0.14 0.00 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