Gaussian 09 GINC-KIMIK2075 CBGUSER 000211722 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 261.7067999999999 0 1 AuxInfo=1/0/N:11,7,16,15,14,13,12,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s1s9;s9;s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22823.inp" -scrdir="/scratch/" chk=000211722.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000211722 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 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 11 12 13 13 14 14 15 15 16 12 6 10 10 8 8 9 10 7 8 17 11 18 19 12 13 20 21 22 14 15 23 16 24 16 25 26 1.7186 1.8243 1.7749 1.6107 1.2008 1.4539 1.4502 1.3922 1.527 1.5168 1.1207 1.5236 1.1113 1.1148 1.4073 1.4025 1.0977 1.0965 1.0983 1.3953 1.3978 1.0914 1.3986 1.0907 1.3991 1.0904 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 6 8 8 9 2 2 2 7 7 8 6 6 6 11 11 18 4 4 5 5 5 12 2 2 3 7 7 7 20 20 21 1 1 9 9 9 15 12 12 16 13 13 16 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 10 10 7 8 17 8 17 17 11 18 19 18 19 19 5 6 6 12 13 13 3 5 5 20 21 22 21 22 22 9 14 14 15 23 23 16 24 24 16 25 25 15 26 26 95.5063 120.3022 118.0807 121.4569 110.5313 106.309 108.8367 111.3833 110.5089 109.1511 112.163 110.6261 108.7738 110.0197 109.639 105.3851 121.5803 127.1934 111.2136 119.5192 120.6346 119.8452 123.8888 108.8644 127.246 112.232 112.2119 110.729 107.5853 106.739 107.0404 119.6085 119.6183 120.7714 119.2296 120.3749 120.3943 119.1148 120.1679 120.7173 120.6383 119.4681 119.8936 120.3987 119.6397 119.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 8 8 8 17 17 17 2 2 7 7 17 17 6 6 6 18 18 18 19 19 19 5 5 13 13 5 5 12 12 1 1 9 9 9 9 23 23 12 12 24 24 13 13 25 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 17 3 5 4 6 4 6 12 13 12 13 2 3 2 3 11 18 19 11 18 19 11 18 19 4 5 4 5 4 5 20 21 22 20 21 22 20 21 22 1 14 1 14 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 119.5101 -1.5031 -118.953 -178.9569 1.3447 -6.1076 175.098 178.4251 -0.3693 -57.8599 121.7877 117.4517 -62.9008 -0.7891 179.5255 -176.2014 4.1132 70.4851 -52.765 -168.0644 -171.5666 65.1833 -50.1161 -50.0583 -173.3084 71.3922 -177.421 1.2897 62.1145 -119.1748 -60.1804 118.5303 -63.6402 57.6556 177.1921 59.9502 -178.754 -59.2175 175.407 -63.2972 56.2393 0.0813 179.6045 -179.5691 -0.0458 -179.9727 0.4407 -0.3263 -179.9129 179.9042 -0.1811 0.3809 -179.7043 0.3637 -179.6322 179.9503 -0.0456 -0.3447 179.6998 179.741 -0.2144 -0.0273 179.928 179.9686 -0.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 8256 NPrTT= 40266 LenC2= 7326 LenP2D= 23077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00409 0.00448 0.00598 0.01233 0.01373 0.01739 0.02051 0.02086 0.02098 0.02108 0.02116 0.02124 0.02137 0.02693 0.02937 0.03573 0.04368 0.04774 0.04887 0.05408 0.05523 0.05637 0.08033 0.08368 0.12221 0.15712 0.15811 0.15949 0.16000 0.16002 0.16007 0.16049 0.16063 0.17418 0.21085 0.21919 0.22021 0.22921 0.24089 0.24568 0.24941 0.25040 0.25068 0.25643 0.26788 0.27715 0.29854 0.29927 0.30244 0.30786 0.31803 0.32079 0.32495 0.33880 0.33968 0.34088 0.34650 0.34711 0.34773 0.34825 0.36903 0.38332 0.41796 0.42643 0.44144 0.45470 0.45730 0.46586 0.48277 0.48505 0.97551 RFO step: Lambda=-9.46242197D-08. 1 2 3 0.00233521 0.00000230 0.00000000 0.00000148 0.00000021 0.00000021 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 A46 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 3.43317 3.60407 3.44523 3.17077 2.36493 2.69289 2.73176 2.66626 2.92281 2.89148 2.08685 2.91181 2.08970 2.09275 2.66968 2.66722 2.08930 2.09025 2.08664 2.65926 2.66510 2.06801 2.67048 2.06656 2.67175 2.06792 2.06903 1.61522 2.08977 2.07302 2.12012 1.96452 1.85204 1.87216 1.94751 1.92529 1.89879 1.96853 1.90404 1.86458 1.92915 1.92385 1.87006 2.15743 2.16231 1.96326 2.10700 2.09302 2.08305 2.15600 1.91783 2.20935 1.94499 1.94193 1.92736 1.88699 1.87888 1.88121 2.09303 2.07645 2.11368 2.09734 2.07355 2.11229 2.07854 2.09278 2.11187 2.09252 2.09163 2.09903 2.10124 2.08252 2.09943 2.06822 -0.06667 -2.09412 -3.10511 0.03983 -0.06126 3.05985 3.10492 -0.05716 -1.38287 1.74218 1.73346 -1.42467 0.00201 -3.13612 -3.11456 0.03050 1.14667 -1.00409 -3.02012 -3.05643 1.07599 -0.94004 -0.94366 -3.09443 1.17273 -3.08270 0.07944 1.05482 -2.06622 -1.07331 2.08883 -1.08114 1.02635 3.11466 1.05561 -3.12009 -1.03178 3.11968 -1.05602 1.03229 -0.02509 3.12424 3.13295 -0.00090 -3.12675 0.01879 -0.00147 -3.13912 -3.13172 0.00807 0.00221 -3.14119 0.00249 -3.13931 3.14004 -0.00175 -0.00117 3.14035 -3.14093 0.00059 -0.00116 3.14051 3.14064 -0.00088 -0.00002 -0.00009 0.00005 0.00005 0.00000 0.00002 0.00001 -0.00017 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00023 0.00005 0.00013 0.00002 -0.00014 0.00002 -0.00023 -0.00003 -0.00003 0.00009 0.00002 0.00000 -0.00003 0.00005 0.00000 -0.00004 -0.00003 -0.00005 -0.00003 -0.00009 0.00002 -0.00010 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00006 0.00000 -0.00006 0.00016 -0.00002 -0.00008 0.00012 -0.00003 -0.00016 -0.00014 0.00004 -0.00007 -0.00003 0.00008 0.00012 0.00003 -0.00010 0.00007 -0.00002 0.00003 -0.00002 0.00014 0.00001 -0.00014 -0.00010 0.00000 0.00009 -0.00004 0.00003 0.00002 -0.00007 0.00005 0.00003 -0.00001 -0.00008 0.00008 -0.00005 0.00001 0.00005 0.00000 -0.00004 0.00004 0.00006 -0.00009 0.00003 0.00075 0.00053 0.00076 -0.00033 -0.00027 0.00053 0.00053 0.00053 0.00053 -0.00258 -0.00288 -0.00258 -0.00288 -0.00009 -0.00004 -0.00010 -0.00004 -0.00037 -0.00027 -0.00040 -0.00020 -0.00011 -0.00023 -0.00035 -0.00025 -0.00038 -0.00067 -0.00066 -0.00092 -0.00092 -0.00085 -0.00084 -0.00020 -0.00032 -0.00024 -0.00026 -0.00038 -0.00030 -0.00009 -0.00020 -0.00012 0.00010 0.00010 0.00040 0.00040 0.00008 0.00019 -0.00021 -0.00010 -0.00029 -0.00006 -0.00029 -0.00006 -0.00007 0.00020 -0.00018 0.00009 0.00000 0.00017 -0.00024 -0.00007 0.00018 0.00001 -0.00009 -0.00026 -0.00007 -0.00030 0.00013 0.00003 -0.00003 0.00017 0.00001 -0.00021 0.00007 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00008 0.00000 0.00008 0.00007 0.00009 0.00019 -0.00005 -0.00020 -0.00008 -0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00011 -0.00009 0.00004 -0.00006 0.00002 -0.00014 0.00002 0.00012 0.00000 -0.00003 -0.00002 0.00004 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00003 0.00006 -0.00004 0.00014 0.00009 0.00006 -0.00015 -0.00010 0.00007 0.00011 -0.00004 0.00000 -0.00038 -0.00019 -0.00027 -0.00007 0.00009 0.00014 -0.00003 0.00002 0.00004 0.00006 0.00001 0.00016 0.00019 0.00014 -0.00011 -0.00009 -0.00013 -0.00003 -0.00007 -0.00015 -0.00018 0.00019 0.00015 -0.00022 -0.00019 -0.00022 -0.00021 -0.00018 -0.00022 -0.00020 -0.00017 -0.00021 0.00012 -0.00033 -0.00007 -0.00052 -0.00003 0.00001 0.00016 0.00020 -0.00002 -0.00030 0.00043 0.00014 0.00028 -0.00014 0.00024 -0.00018 0.00002 -0.00025 0.00031 0.00003 -0.00037 -0.00009 0.00005 0.00033 -0.00021 -0.00052 0.00018 0.00016 0.00000 0.00003 0.00003 -0.00045 0.00004 0.00002 0.00009 0.00004 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00009 0.00002 -0.00009 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00023 0.00007 0.00011 0.00007 -0.00023 -0.00024 -0.00018 0.00008 -0.00005 -0.00005 0.00007 0.00014 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00010 -0.00003 0.00007 0.00000 0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00009 0.00011 -0.00003 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00089 0.00062 0.00081 -0.00048 -0.00037 0.00061 0.00064 0.00049 0.00053 -0.00297 -0.00307 -0.00285 -0.00295 -0.00001 0.00010 -0.00012 -0.00002 -0.00033 -0.00021 -0.00038 -0.00004 0.00008 -0.00009 -0.00046 -0.00034 -0.00051 -0.00070 -0.00073 -0.00107 -0.00110 -0.00066 -0.00069 -0.00042 -0.00051 -0.00046 -0.00047 -0.00056 -0.00052 -0.00029 -0.00038 -0.00033 0.00022 -0.00022 0.00033 -0.00012 0.00005 0.00020 -0.00005 0.00009 -0.00031 -0.00036 0.00014 0.00009 0.00021 0.00005 0.00006 -0.00010 0.00002 -0.00008 0.00007 -0.00003 -0.00019 -0.00009 -0.00004 0.00007 3.43296 3.60354 3.44541 3.17093 2.36492 2.69293 2.73179 2.66582 2.92284 2.89150 2.08695 2.91185 2.08969 2.09271 2.66970 2.66723 2.08929 2.09024 2.08660 2.65927 2.66501 2.06803 2.67039 2.06656 2.67177 2.06790 2.06903 1.61522 2.08976 2.07301 2.12015 1.96474 1.85211 1.87227 1.94758 1.92506 1.89855 1.96835 1.90412 1.86453 1.92910 1.92392 1.87019 2.15744 2.16232 1.96323 2.10703 2.09299 2.08305 2.15599 1.91785 2.20933 1.94489 1.94189 1.92743 1.88699 1.87893 1.88122 2.09300 2.07648 2.11368 2.09732 2.07346 2.11239 2.07851 2.09274 2.11193 2.09254 2.09162 2.09903 2.10127 2.08249 2.09942 2.06911 -0.06605 -2.09330 -3.10559 0.03945 -0.06065 3.06049 3.10541 -0.05663 -1.38583 1.73911 1.73061 -1.42763 0.00200 -3.13601 -3.11468 0.03049 1.14634 -1.00430 -3.02050 -3.05647 1.07607 -0.94013 -0.94412 -3.09476 1.17222 -3.08340 0.07871 1.05376 -2.06732 -1.07397 2.08815 -1.08156 1.02585 3.11420 1.05513 -3.12065 -1.03230 3.11939 -1.05639 1.03196 -0.02487 3.12402 3.13328 -0.00102 -3.12670 0.01899 -0.00152 -3.13902 -3.13202 0.00771 0.00235 -3.14111 0.00269 -3.13926 3.14010 -0.00185 -0.00115 3.14026 -3.14086 0.00055 -0.00135 3.14042 3.14060 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000019 0.009288 0.002335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.387651e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 11 12 13 13 14 14 15 15 16 12 6 10 10 8 8 9 10 7 8 17 11 18 19 12 13 20 21 22 14 15 23 16 24 16 25 26 1.8168 1.9072 1.8231 1.6779 1.2515 1.425 1.4456 1.4109 1.5467 1.5301 1.1043 1.5409 1.1058 1.1074 1.4127 1.4114 1.1056 1.1061 1.1042 1.4072 1.4103 1.0943 1.4132 1.0936 1.4138 1.0943 1.0949 -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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 8 8 9 2 2 2 7 7 8 6 6 6 11 11 18 4 4 5 5 5 12 2 2 3 7 7 7 20 20 21 1 1 9 9 9 15 12 12 16 13 13 16 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 10 10 7 8 17 8 17 17 11 18 19 18 19 19 5 6 6 12 13 13 3 5 5 20 21 22 21 22 22 9 14 14 15 23 23 16 24 24 16 25 25 15 26 26 92.5451 119.7351 118.7754 121.4741 112.5586 106.114 107.2669 111.5842 110.3108 108.7926 112.7884 109.0934 106.8325 110.5319 110.2284 107.1464 123.6115 123.8911 112.4863 120.7222 119.921 119.3501 123.5295 109.8836 126.5866 111.4399 111.2642 110.4293 108.1166 107.652 107.7852 119.9217 118.972 121.1048 120.1686 118.8059 121.0251 119.0914 119.9075 121.0011 119.8928 119.8416 120.2656 120.3921 119.3196 120.2883 -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 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 10 10 10 6 6 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 8 8 8 17 17 17 2 2 7 7 17 17 6 6 6 18 18 18 19 19 19 5 5 13 13 5 5 12 12 1 1 9 9 9 9 23 23 12 12 24 24 13 13 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 17 3 5 4 6 4 6 12 13 12 13 2 3 2 3 11 18 19 11 18 19 11 18 19 4 5 4 5 4 5 20 21 22 20 21 22 20 21 22 1 14 1 14 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 118.5002 -3.82 -119.984 -177.9095 2.282 -3.5097 175.3167 177.8987 -3.2749 -79.2324 99.8196 99.3202 -81.6278 0.115 -179.6862 -178.4511 1.7477 65.6996 -57.5301 -173.04 -175.1206 61.6496 -53.8602 -54.0678 -177.2975 67.1926 -176.6257 4.5518 60.437 -118.3856 -61.496 119.6814 -61.9447 58.8058 178.457 60.4817 -178.7678 -59.1166 178.7443 -60.5053 59.1459 -1.4375 179.006 179.5051 -0.0515 -179.1493 1.0768 -0.0842 -179.8581 -179.4341 0.4622 0.1265 -179.9772 0.1425 -179.8693 179.9113 -0.1005 -0.0671 179.9287 -179.9622 0.0335 -0.0663 179.938 179.9455 -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 0 0 0 0 261.7067999999999 AuxInfo=1/0/N:11,7,16,15,14,13,12,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s1s9;s9;s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819871 0.000000 4.861016 2.988764 0.000000 2.924034 3.862220 5.002191 0.000000 2.979989 2.585826 2.692034 2.320383 0.000000 4.126642 1.824311 4.248742 2.438143 2.451585 0.000000 4.161325 2.759296 5.248268 3.082388 3.534889 1.526969 0.000000 3.038927 2.680079 3.986221 1.200790 1.453875 1.516780 2.514192 0.000000 2.706276 3.988915 3.125482 2.826292 1.450154 3.817295 4.764536 2.518785 0.000000 3.951273 1.774905 1.610696 3.544624 1.392220 2.664546 3.749224 2.440818 2.479599 0.000000 5.647804 3.288687 6.132245 4.469247 4.823213 2.531496 1.523642 3.869953 6.155021 4.742483 0.000000 1.718580 4.896206 4.146535 3.071321 2.468713 4.480422 5.052611 3.117312 1.407309 3.533910 6.542980 0.000000 4.009477 4.776788 3.295961 3.871669 2.478443 4.830818 5.973911 3.609486 1.402498 3.149746 7.284295 2.431466 0.000000 2.696375 6.233322 5.071227 4.220616 3.754484 5.851133 6.417749 4.439305 2.436486 4.750566 7.919419 1.395265 2.819168 0.000000 4.504009 6.133634 4.390967 4.828510 3.750233 6.118604 7.160689 4.790992 2.415701 4.462214 8.538353 2.785448 1.397845 2.427705 0.000000 3.991517 6.753009 5.164033 4.973191 4.245797 6.547460 7.350660 5.127036 2.795791 5.119093 8.816332 2.408662 2.429985 1.398561 1.399108 0.000000 5.046301 2.429855 4.941880 2.800418 3.184164 1.120669 2.187830 2.161435 4.492491 3.407842 2.722686 5.269167 5.321202 6.585729 6.624324 7.167784 0.000000 3.646045 2.897404 4.965993 3.446232 3.508004 2.182274 1.111347 2.819879 4.615132 3.627643 2.171625 4.720765 5.911524 6.063144 7.023628 7.089410 3.113408 0.000000 4.024481 3.733572 6.025590 2.776741 3.934185 2.161017 1.114766 2.672933 4.968918 4.476381 2.169309 5.057275 6.214541 6.342587 7.294501 7.350811 2.588374 1.770640 0.000000 6.075835 2.930680 5.766511 5.088768 4.955238 2.842802 2.189075 4.276475 6.346920 4.559027 1.097702 6.855009 7.401763 8.246794 8.702421 9.073454 3.098162 2.537706 3.100721 0.000000 6.310834 3.724102 6.670626 4.645278 5.239946 2.795608 2.187908 4.158120 6.586852 5.229481 1.096502 7.079424 7.617931 8.443848 8.897688 9.261991 2.524662 3.101018 2.554232 1.770470 0.000000 6.002792 4.260579 6.983019 5.134550 5.655318 3.485553 2.170812 4.672681 6.907776 5.630625 1.098322 7.117407 8.119449 8.460104 9.315087 9.466192 3.737694 2.510939 2.487859 1.762309 1.764784 0.000000 4.875474 4.572205 3.064110 4.264917 2.710669 4.839210 6.153566 3.838661 2.169360 3.051091 7.323881 3.423867 1.091391 3.910555 2.165375 3.419594 5.175870 6.208750 6.504442 7.347249 7.564171 8.249900 0.000000 2.846591 7.020540 5.977562 4.808627 4.627593 6.531885 6.893360 5.149205 3.424243 5.630999 8.405011 2.160089 3.909872 1.090718 3.419620 2.168877 7.307609 6.455715 6.711620 8.793403 8.978459 8.828481 5.001262 0.000000 5.594442 6.872516 4.933524 5.745302 4.629735 6.964596 8.100778 5.691699 3.403373 5.202797 9.432091 3.875874 2.154695 3.413723 1.090438 2.160391 7.380715 8.010930 8.264125 9.553189 9.738264 10.256044 2.486472 4.318627 0.000000 4.853098 7.836620 6.121389 5.959666 5.335989 7.625615 8.397017 6.189522 3.885974 6.184932 9.875458 3.397101 3.415333 2.156978 2.160915 1.090193 8.233171 8.112624 8.351434 10.147625 10.323563 10.498316 4.316591 2.494871 2.487037 0.000000 0.6381274 0.3125249 0.2419811 -10.04059 -10.01264 -9.97709 -9.97390 -9.96581 -9.92932 -9.92754 -9.92571 -9.92281 -9.92161 -9.89760 -9.20060 -7.72214 -7.66367 -7.02602 -7.01237 -7.01180 -5.74482 -5.73955 -5.73183 -5.68621 -5.68086 -5.67367 -1.02442 -0.92875 -0.84620 -0.79821 -0.78208 -0.75206 -0.71290 -0.69378 -0.68055 -0.64151 -0.59723 -0.58988 -0.56654 -0.55182 -0.52768 -0.47964 -0.46279 -0.45333 -0.45120 -0.42270 -0.41640 -0.40678 -0.40449 -0.39941 -0.37757 -0.37539 -0.35629 -0.35480 -0.35149 -0.34033 -0.33779 -0.33567 -0.32531 -0.30884 -0.30505 -0.28251 -0.26641 -0.25022 -0.23916 -0.23003 -0.22113 -0.19948 -0.09317 -0.06796 -0.05393 -0.03400 -0.01011 0.00650 0.02404 0.07577 0.08346 0.09283 0.10120 0.10677 0.11393 0.12233 0.12968 0.13543 0.13956 0.14135 0.15584 0.16391 0.17753 0.18384 0.19306 0.20143 0.21056 0.21715 0.22606 0.24146 0.25151 0.25868 0.26122 0.27257 0.27736 0.28909 0.29745 0.30772 0.30975 0.32210 0.32910 0.33655 0.34627 0.34868 0.35251 0.36712 0.37863 0.38314 0.38986 0.39445 0.40337 0.41108 0.41393 0.42683 0.43661 0.45132 0.46074 0.47150 0.48553 0.50694 0.51073 0.52827 0.54136 0.55250 0.56417 0.57055 0.58764 0.59826 0.61684 0.62776 0.63748 0.66322 0.66706 0.67739 0.69198 0.71888 0.72620 0.73274 0.75371 0.78430 0.82026 0.83570 0.85335 0.86420 0.88553 0.91430 0.91840 0.94705 0.95760 0.96735 0.97828 0.99278 1.01667 1.04301 1.06806 1.08132 1.09621 1.10142 1.13448 1.14673 1.17517 1.21024 1.24669 1.29724 1.37010 1.44020 1.47944 1.70880 5.11131 5.11309 5.12405 5.17432 5.21122 5.24439 5.88406 5.89819 5.94411 7.35661 7.52396 8.92118 22.27367 22.40744 22.41983 22.51442 22.54431 22.56009 22.61190 22.63546 22.64574 22.65784 22.77005 31.49633 41.54280 191.59841 191.79764 217.84922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71922 -88.11815 -88.05885 -18.78252 -14.08181 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0.21692 -1.20575 -1.11324 1.08817 -0.51334 0.23657 0.27373 0.36911 -0.35488 -0.02769 -0.15826 0.06362 0.55835 -0.09810 0.45798 -0.21443 -0.32465 -1.30647 0.33509 0.33844 -0.86228 -0.29973 -2.35270 0.56036 -2.23757 -1.17029 -0.32199 0.17873 -0.17922 0.01036 0.55761 -0.44522 -0.24130 0.48134 -0.31971 0.63222 0.02609 0.30398 -0.04926 -0.07853 -0.37053 -0.96546 0.15763 0.29137 0.39432 0.27764 -0.35017 0.54145 0.55052 -0.08528 0.66600 1.28750 -1.29663 -1.02547 -0.30134 -1.41453 -0.71368 3.07303 1.03284 0.96841 -0.48970 1.29602 -2.14735 -0.15034 0.01988 -0.02358 0.02900 0.02981 -0.03300 -0.02727 0.00525 -0.07514 0.03406 -0.01162 -0.02277 -0.17326 -0.08128 0.01311 0.00365 -0.13037 0.00442 -0.07769 -0.00208 0.03845 0.01325 0.00009 0.03640 -0.04907 -0.00734 -0.00213 -0.00502 -0.03848 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|26 H 1S|2S 0.74382 1.22404 0.97467 1.00907 1.08938 0.92667 1.79546 1.79933 1.79417 0.22727 0.22737 0.22764 0.83765 0.88252 0.81846 0.77057 0.87637 0.75545 0.74108 1.22728 0.97845 1.00679 1.08845 0.85064 1.79338 1.79332 1.80944 0.21099 0.21136 0.20875 0.64345 0.64017 0.84534 0.37875 0.36377 0.85172 0.74102 1.22738 0.97726 1.00864 1.07512 0.84197 1.80519 1.79603 1.79658 0.20992 0.21209 0.21205 0.78628 0.66003 0.66233 0.69324 0.39770 0.68774 1.13246 0.85916 0.97759 0.83496 1.28924 1.11078 1.00870 0.36496 0.20933 0.33656 1.15923 0.83092 0.82372 0.73234 0.96582 0.97609 1.13797 0.15635 0.00294 0.44272 1.17428 0.81397 0.71156 0.79503 0.89823 0.81574 0.93784 0.12236 0.07438 0.28985 1.17428 0.81427 0.72577 0.59378 0.87030 0.92252 0.87073 0.04052 0.18716 0.13123 1.17452 0.81389 0.79492 0.19965 0.89739 0.85755 0.74059 0.06492 0.04350 0.12689 1.17431 0.81400 0.75881 0.27879 0.79763 0.88728 0.90628 -0.12899 0.06297 -0.16878 1.17445 0.81407 0.78513 0.63707 0.90151 0.91473 0.77402 0.22552 0.14385 0.28801 1.17421 0.81435 0.72534 0.68197 0.86539 0.93081 0.92961 0.12207 0.22210 0.22356 1.17435 0.81382 0.74908 0.66636 0.90755 0.85577 0.84041 0.07219 0.17589 0.07349 1.17438 0.81402 0.75917 0.51581 0.92513 0.81752 0.87849 0.02627 0.21939 0.18927 1.17435 0.81406 0.75379 0.51021 0.89998 0.83345 0.89842 -0.01785 0.19996 0.15988 1.17437 0.81415 0.75570 0.51467 0.92485 0.81742 0.88397 0.03896 0.17341 0.11864 1.17440 0.81414 0.75786 0.52633 0.94735 0.80434 0.86514 0.13908 0.14712 0.04421 0.49829 0.19077 0.50812 0.25480 0.50708 0.25015 0.51249 0.25550 0.51354 0.27025 0.51239 0.25330 0.51261 0.21370 0.51282 0.22909 0.51666 0.24447 0.51681 0.24334 0.0334 -1.5238 -0.5029 1.6050 -91.5884 -129.6714 -111.1680 3.8076 -1.3635 -3.9954 19.2209 -18.8621 -0.3587 3.8076 -1.3635 -3.9954 87.6459 -67.6512 -15.6120 26.7984 -42.5349 -4.0259 22.8429 -17.3961 4.5055 -11.5368 -3635.7499 -1615.7075 -667.3357 66.9461 -5.5408 55.8752 194.0501 4.3173 187.7579 -941.9741 -748.3547 -361.1367 25.8608 -0.6027 32.5697 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 0 261.7067999999999 AuxInfo=1/0/N:11,7,16,15,14,13,12,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s1s9;s9;s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837648 0.000000 4.458947 3.085224 0.000000 3.671406 3.979853 5.115422 0.000000 3.075639 2.657871 2.761914 2.360345 0.000000 4.418375 1.907189 4.352945 2.458237 2.457594 0.000000 4.449800 2.879734 5.379378 3.081581 3.548788 1.546682 0.000000 3.478228 2.756537 4.041311 1.251466 1.425017 1.530108 2.544532 0.000000 2.803022 4.055342 3.168085 2.843629 1.445587 3.814389 4.766907 2.482713 0.000000 3.785298 1.823138 1.677901 3.607600 1.410924 2.696295 3.808443 2.440714 2.492037 0.000000 5.851871 3.365617 6.254520 4.506236 4.848803 2.571513 1.540864 3.923618 6.171208 4.793844 0.000000 1.816754 4.938334 3.932225 3.385950 2.484392 4.592055 5.168191 3.271861 1.412736 3.439394 6.642201 0.000000 4.114827 4.882471 3.624529 3.626258 2.473324 4.734858 5.894774 3.420964 1.411431 3.293394 7.242077 2.437753 0.000000 2.785244 6.294709 4.898764 4.458310 3.778163 5.948965 6.522781 4.554245 2.455637 4.696606 8.017635 1.407222 2.831635 0.000000 4.629348 6.248820 4.648460 4.642317 3.766174 6.059324 7.115218 4.660644 2.445771 4.586041 8.524328 2.812648 1.410309 2.453063 0.000000 4.101569 6.848064 5.197005 4.987903 4.269738 6.569366 7.381035 5.118955 2.824246 5.157815 8.861599 2.431263 2.444453 1.413157 1.413828 0.000000 5.415285 2.471271 5.033577 2.794823 3.177884 1.104314 2.190317 2.156247 4.472469 3.422374 2.783661 5.401387 5.155096 6.695198 6.496209 7.160797 0.000000 3.703997 3.031137 5.082824 3.391879 3.477345 2.175777 1.105820 2.794918 4.570783 3.670171 2.189138 4.724924 5.848000 6.072834 6.986599 7.078938 3.094940 0.000000 4.573044 3.832343 6.146383 2.749834 3.941291 2.147239 1.107434 2.697252 4.969481 4.525202 2.186481 5.267013 6.055472 6.526037 7.181035 7.381213 2.531932 1.780820 0.000000 6.078610 2.957634 5.850469 5.108823 4.947329 2.860826 2.200468 4.295119 6.330518 4.571995 1.105612 6.857118 7.387906 8.260093 8.708312 9.088694 3.152892 2.554103 3.113875 0.000000 6.641725 3.774548 6.794444 4.698367 5.279118 2.833802 2.198636 4.225499 6.618885 5.281120 1.106114 7.236886 7.546855 8.593866 8.858502 9.320121 2.593939 3.114112 2.548118 1.790647 0.000000 6.189899 4.349158 7.102817 5.159798 5.673743 3.525825 2.186617 4.724401 6.913963 5.682371 1.104201 7.207345 8.067670 8.549149 9.290682 9.500670 3.797554 2.529481 2.525869 1.783824 1.785745 0.000000 4.965916 4.673902 3.623567 3.839841 2.676076 4.639365 5.983840 3.518932 2.162920 3.268499 7.203512 3.423537 1.094342 3.925841 2.185748 3.443499 4.862301 6.101807 6.202011 7.301345 7.378536 8.122842 0.000000 2.904224 7.063326 5.694044 5.166717 4.653206 6.676336 7.049942 5.332996 3.442364 5.531795 8.541699 2.170435 3.925158 1.093579 3.449268 2.187431 7.486497 6.485188 7.001759 8.809146 9.191747 8.959046 5.019295 0.000000 5.723632 7.000729 5.315827 5.454372 4.644238 6.860118 8.012392 5.502506 3.435718 5.373463 9.382597 3.906941 2.173096 3.444902 1.094294 2.180811 7.178662 7.961512 8.068981 9.555323 9.637963 10.195774 2.518899 4.356085 0.000000 4.955725 7.936767 6.154971 5.973026 5.364604 7.650796 8.429934 6.185586 3.919119 6.229075 9.923674 3.421488 3.438566 2.170504 2.181543 1.094883 8.227875 8.105755 8.384579 10.166874 10.384445 10.534936 4.353773 2.512611 2.517569 0.000000 0.6095212 0.2886871 0.2490365 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 40266 LenC2= 7279 LenP2D= 22909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1810.02548118725 -1809.85725059200 0.168230595243 -1810.21638335505 -0.359132763043 -1810.22555818003 -0.009174824983 -1810.34706232380 -0.121504143771 -1810.35216222186 -0.005099898061 -1810.35299348896 -0.000831267097 -1810.35317727487 -0.000183785909 -1810.35319444782 -0.000017172949 -1810.35317806537 0.000016382449 -1810.35317680188 0.000001263482 -1810.35317866034 -0.000001858458 -1810.35317864086 0.000000019485 -1810.35317876740 -0.000000126544 -1810.35317877112 -0.000000003719 -1810.35317877162 -0.000000000496 -1810.35317877166 -0.000000000040 -1810.35317877165 0.000000000011 -1810.35317877 18 1.805224900835e+03 -7.204327963334e+03 2.124424654108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31242000e-02 -5.99496053e-01 -1.97856629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023433250 -0.016532334 0.038356838 -0.025721043 0.030033205 -0.003549236 0.024454229 0.049781737 0.005779181 0.015908862 -0.070029824 -0.009226500 0.007012388 -0.013918699 0.001970377 -0.002693766 -0.016292075 -0.008241113 0.000115618 -0.015212352 0.011369762 -0.003311428 0.065690113 -0.003642514 -0.012964763 -0.000455202 -0.003832476 -0.010619551 -0.033434350 -0.004536422 -0.007420920 0.000453503 0.004057934 0.013777224 0.011593096 -0.020862356 -0.003045675 0.002844749 -0.004179728 0.006101767 -0.004099849 0.004567990 0.006616347 0.005682798 -0.008972105 0.009568756 -0.001882121 0.001845260 0.005002035 0.001004211 0.008563781 0.000559947 0.000916770 -0.004151733 -0.000332388 0.003758554 -0.002698128 0.000047274 0.005621949 -0.000212652 -0.000992708 -0.002683480 -0.005889916 -0.001604128 -0.001989704 0.003427040 -0.001836705 0.000098496 -0.000323050 -0.000065353 -0.001278312 0.001846931 0.001776591 0.001041983 -0.002034157 0.003100640 -0.000712862 0.000566992 0.070029824 0.016171768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1810.37366695552 -1810.37379696444 -0.000130008919 -1810.37379697561 -0.000000011171 -1810.37383440612 -0.000037430512 -1810.37383309094 0.000001315178 -1810.37383495819 -0.000001867244 -1810.37383494192 0.000000016265 -1810.37383501296 -0.000000071037 -1810.37383501350 -0.000000000545 -1810.37383501373 -0.000000000230 -1810.37383501371 0.000000000020 -1810.37383501373 -0.000000000015 -1810.37383501 12 1.804236141463e+03 -7.146605264263e+03 2.096159821655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719408 -88.123759 -88.064968 -18.779768 -14.090998 -10.042195 -10.022607 -9.987960 -9.981590 -9.969910 -9.937547 -9.936757 -9.935398 -9.931400 -9.923523 -9.900804 -9.198298 -7.724934 -7.666859 -7.024224 -7.010248 -7.009897 -5.747639 -5.743129 -5.734861 -5.690060 -5.684306 -5.676990 -0.996889 -0.923889 -0.828744 -0.783577 -0.774581 -0.739876 -0.709859 -0.692042 -0.682617 -0.637143 -0.599280 -0.589016 -0.573266 -0.551987 -0.527833 -0.475821 -0.459078 -0.450880 -0.446204 -0.418649 -0.417067 -0.404002 -0.401963 -0.395231 -0.375069 -0.365639 -0.354495 -0.352151 -0.346018 -0.340466 -0.336893 -0.332737 -0.323362 -0.306380 -0.303862 -0.283544 -0.259345 -0.247577 -0.244928 -0.237725 -0.221336 -0.200162 -0.103574 -0.073181 -0.062501 -0.046789 -0.034886 -0.027644 0.002739 0.066472 0.070401 0.086975 0.093896 0.101968 0.105754 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22.549582 22.601475 22.621699 22.633582 22.641532 22.750194 31.493100 41.535021 191.558112 191.737671 217.742746 137.016862 121.095885 121.096030 29.116584 22.044057 15.956012 15.958055 15.955322 15.955574 15.956112 15.954530 15.954704 15.956091 15.955857 15.958244 15.957351 21.398333 18.392445 18.391348 20.479057 20.497837 20.497805 17.453651 17.459804 17.472102 17.450268 17.462155 17.470634 2.436019 2.130551 1.884047 2.151258 1.858341 1.893931 1.697662 1.838935 2.002422 2.033676 1.656005 1.884452 1.609851 1.402114 1.539284 1.370720 1.333257 1.645430 1.268549 1.452210 1.360733 1.573457 1.658764 2.023549 1.382232 1.243073 1.515828 1.715867 1.495054 1.689637 1.562841 1.568185 1.261995 1.430921 1.727975 2.386705 1.417935 1.859558 2.313913 1.685633 1.906004 1.936788 2.024545 1.590138 1.505520 2.154936 2.447783 2.349203 2.482345 1.809458 2.013412 1.530796 1.553743 1.351804 1.218053 1.176566 1.197031 1.672174 1.349396 1.480301 1.501227 1.414452 1.345557 1.177081 1.890984 1.257176 1.465695 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495.300422 561.974741 1.804236141463D+03 PT2342S 2017-11-19T07:41:37.000+01:00 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 26 Cl S S O N C C C C C C C C C C C H H H H H H H H H H 0.020106 0.356867 0.209430 -0.123746 -0.228101 -0.633246 -0.330565 0.286186 0.617694 -0.658359 -0.689403 -0.328904 -0.319444 -0.226234 -0.216151 -0.219959 0.310948 0.237082 0.242771 0.232012 0.216208 0.234316 0.273690 0.258090 0.238864 0.239847 0.00000 -10.04220 -10.02261 -9.98796 -9.98159 -9.96991 -9.93755 -9.93676 -9.93540 -9.93140 -9.92352 -9.90080 -9.19830 -7.72493 -7.66686 -7.02422 -7.01025 -7.00990 -5.74764 -5.74313 -5.73486 -5.69006 -5.68431 -5.67699 -0.99689 -0.92389 -0.82874 -0.78358 -0.77458 -0.73988 -0.70986 -0.69204 -0.68262 -0.63714 -0.59928 -0.58902 -0.57327 -0.55199 -0.52783 -0.47582 -0.45908 -0.45088 -0.44620 -0.41865 -0.41707 -0.40400 -0.40196 -0.39523 -0.37507 -0.36564 -0.35450 -0.35215 -0.34602 -0.34047 -0.33689 -0.33274 -0.32336 -0.30638 -0.30386 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71941 -88.12376 -88.06497 -18.77977 -14.09100 -10.04220 -10.02261 -9.98796 -9.98159 -9.96991 -9.93755 -9.93676 -9.93540 -9.93140 -9.92352 -9.90080 -9.19830 -7.72493 -7.66686 -7.02422 -7.01025 -7.00990 -5.74764 -5.74313 -5.73486 -5.69006 -5.68431 -5.67699 -0.99689 -0.92389 -0.82874 -0.78358 -0.77458 -0.73988 -0.70986 -0.69204 -0.68262 -0.63714 -0.59928 -0.58902 -0.57327 -0.55199 -0.52783 -0.47582 -0.45908 -0.45088 -0.44620 -0.41865 -0.41707 -0.40400 -0.40196 -0.39523 -0.37507 -0.36564 -0.35450 -0.35215 -0.34602 -0.34047 -0.33689 -0.33274 -0.32336 -0.30638 -0.30386 -0.28354 -0.25934 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1.07745 0.39183 -1.26545 -1.51081 0.06758 1.31749 -1.28926 2.82428 0.83892 1.24177 0.18041 -1.61217 -1.85261 -0.16927 -0.00251 0.01401 0.02476 0.03948 -0.02757 -0.01412 0.00598 -0.06334 0.01921 0.00159 -0.01480 -0.14274 -0.08447 0.01356 0.00381 -0.12631 0.01823 -0.07194 -0.00044 0.04693 0.01906 0.00483 -0.03938 -0.03750 -0.00070 0.00080 -0.00239 -0.03195 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|26 H 1S|2S 0.74384 1.22401 0.97485 1.00979 1.09109 0.92714 1.79614 1.80160 1.78960 0.22769 0.22758 0.22835 0.84047 0.90665 0.75579 0.82808 0.94422 0.71059 0.74112 1.22723 0.97919 1.00659 1.09358 0.86547 1.79202 1.79307 1.80875 0.21151 0.21166 0.20914 0.62088 0.63232 0.83246 0.39157 0.42566 0.85269 0.74106 1.22733 0.97788 1.00857 1.08066 0.85813 1.80424 1.79509 1.79615 0.21029 0.21211 0.21230 0.77067 0.64877 0.65293 0.71157 0.45722 0.68462 1.13255 0.85910 0.98063 0.85682 1.29388 1.06357 1.01101 0.39835 0.22986 0.35090 1.15922 0.83093 0.82324 0.73967 0.97034 0.97925 1.13285 0.12735 0.02139 0.41540 1.17439 0.81396 0.71550 0.78988 0.88691 0.77813 0.93750 0.10722 0.10229 0.27403 1.17430 0.81427 0.72715 0.60156 0.86531 0.90450 0.88441 0.04526 0.14813 0.15395 1.17457 0.81394 0.79495 0.22371 0.89092 0.84504 0.73463 0.07594 0.03298 0.13722 1.17432 0.81401 0.75871 0.30705 0.79797 0.86599 0.92048 -0.13342 0.12486 -0.23178 1.17463 0.81408 0.77936 0.67151 0.87426 0.87636 0.75505 0.20609 0.14761 0.28207 1.17424 0.81437 0.72433 0.69142 0.85771 0.92567 0.92473 0.12478 0.22336 0.21802 1.17449 0.81382 0.74619 0.71203 0.89146 0.83818 0.80568 0.05782 0.20778 0.01164 1.17441 0.81403 0.75925 0.52969 0.91962 0.78457 0.90345 0.03590 0.21807 0.15715 1.17438 0.81408 0.75477 0.52805 0.89155 0.80009 0.92497 -0.00930 0.21586 0.13302 1.17440 0.81417 0.75635 0.52605 0.91464 0.78428 0.91008 0.03555 0.19991 0.10386 1.17443 0.81416 0.75848 0.53783 0.94093 0.77402 0.88390 0.13999 0.19357 -0.00199 0.50525 0.19342 0.51034 0.25490 0.50854 0.24698 0.50920 0.26266 0.50988 0.27788 0.50973 0.25881 0.51147 0.23169 0.51048 0.23051 0.51403 0.24741 0.51411 0.24673 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 26 Cl S S O N C C C C C C C C C C C H H H H H H H H H H -0.027475 0.305082 0.150400 -0.176659 -0.199630 -0.579813 -0.318832 0.276110 0.601808 -0.581039 -0.678618 -0.259103 -0.296127 -0.227459 -0.219306 -0.215340 0.301329 0.234762 0.244482 0.228149 0.212245 0.231458 0.256842 0.259014 0.238558 0.239161 0.00000 1.42782510e-01 -5.97397708e-01 -4.39459097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3629 -1.5184 -1.1170 1.9196 -89.8676 -130.9817 -111.3303 2.5522 -1.3657 -5.5452 20.8589 -20.2552 -0.6038 2.5522 -1.3657 -5.5452 89.4283 -96.8196 -57.6081 20.8998 -55.6334 -19.8172 26.2370 -25.6665 -8.9460 -6.7860 -3648.4438 -1567.7506 -828.9254 48.4198 -17.0992 64.6628 73.4120 -16.7782 69.0322 -950.4183 -766.9134 -394.0142 -5.6867 -2.7826 27.1736 0 -1810.373835 4.712E-9 4.228E-5 15.5081104,-15.0592353,-0.4488751,1.8975213,-1.0153641,-4.1226847 C01[X(C11H10Cl1N1O1S2)] 0.1427825 -0.5973977 -0.4394591 @ 0.000017311 0.000006104 -0.000010372 -0.000044719 -0.000080340 -0.000019384 0.000020355 0.000050412 0.000001325 -0.000000913 -0.000006430 0.000005727 -0.000056753 0.000186058 0.000037834 0.000012768 0.000127164 0.000026200 0.000015516 -0.000042510 0.000033176 -0.000020434 -0.000013097 -0.000021982 -0.000022640 -0.000008375 -0.000009244 0.000084074 -0.000215797 -0.000036994 -0.000022196 0.000006179 0.000011625 0.000022702 0.000020998 0.000015688 0.000047044 -0.000019293 -0.000027259 0.000027894 -0.000007904 -0.000011191 -0.000039006 0.000015942 -0.000003514 -0.000024526 -0.000011796 0.000011798 -0.000006978 -0.000029202 -0.000008037 -0.000004883 0.000008261 0.000003304 -0.000000993 0.000007730 0.000001182 0.000009876 -0.000004796 0.000006656 0.000004717 -0.000002359 0.000013287 0.000004597 0.000003678 0.000003121 -0.000014561 0.000000872 -0.000004035 -0.000001458 0.000009955 -0.000004307 -0.000006189 -0.000004978 -0.000005685 -0.000000604 0.000003522 -0.000008918 261.7067999999999 AuxInfo=1/0/N:11,7,16,15,14,13,12,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s1s9;s9;s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000211722 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10ClNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.7067999999999 0 1 AuxInfo=1/0/N:11,7,16,15,14,13,12,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s1s9;s9;s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23449.inp" -scrdir="/scratch/" chk=000211722-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 000211722 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 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000269 0.000065 0.082497 0.028617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.888851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.8355119262 204 460 204 70 70 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 26 26 26 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 0 261.7067999999999 AuxInfo=1/0/N:11,7,16,15,14,13,12,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s1s9;s9;s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837648 0.000000 4.458946 3.085224 0.000000 3.671406 3.979853 5.115422 0.000000 3.075638 2.657871 2.761913 2.360345 0.000000 4.418375 1.907190 4.352945 2.458236 2.457594 0.000000 4.449800 2.879733 5.379378 3.081581 3.548788 1.546682 0.000000 3.478228 2.756537 4.041311 1.251465 1.425017 1.530108 2.544532 0.000000 2.803022 4.055342 3.168085 2.843628 1.445587 3.814388 4.766907 2.482712 0.000000 3.785298 1.823138 1.677900 3.607600 1.410924 2.696296 3.808444 2.440714 2.492037 0.000000 5.851870 3.365616 6.254520 4.506236 4.848802 2.571512 1.540864 3.923618 6.171207 4.793844 0.000000 1.816754 4.938334 3.932225 3.385949 2.484391 4.592054 5.168190 3.271860 1.412736 3.439394 6.642200 0.000000 4.114827 4.882472 3.624529 3.626258 2.473324 4.734858 5.894775 3.420964 1.411431 3.293394 7.242077 2.437753 0.000000 2.785245 6.294709 4.898764 4.458310 3.778163 5.948964 6.522780 4.554245 2.455637 4.696606 8.017634 1.407222 2.831635 0.000000 4.629349 6.248821 4.648460 4.642317 3.766174 6.059324 7.115218 4.660643 2.445772 4.586041 8.524327 2.812649 1.410308 2.453063 0.000000 4.101569 6.848064 5.197005 4.987903 4.269738 6.569366 7.381035 5.118955 2.824246 5.157815 8.861599 2.431263 2.444453 1.413156 1.413829 0.000000 5.415285 2.471271 5.033577 2.794823 3.177884 1.104314 2.190317 2.156247 4.472468 3.422374 2.783661 5.401387 5.155095 6.695197 6.496208 7.160796 0.000000 3.703997 3.031137 5.082824 3.391879 3.477345 2.175777 1.105820 2.794918 4.570783 3.670171 2.189138 4.724924 5.848000 6.072834 6.986599 7.078937 3.094940 0.000000 4.573044 3.832343 6.146382 2.749834 3.941291 2.147238 1.107435 2.697252 4.969480 4.525202 2.186481 5.267012 6.055472 6.526036 7.181035 7.381213 2.531932 1.780820 0.000000 6.078610 2.957634 5.850469 5.108824 4.947329 2.860826 2.200468 4.295120 6.330518 4.571996 1.105612 6.857118 7.387906 8.260093 8.708312 9.088694 3.152893 2.554103 3.113876 0.000000 6.641725 3.774548 6.794444 4.698367 5.279119 2.833802 2.198636 4.225500 6.618885 5.281120 1.106115 7.236886 7.546855 8.593866 8.858502 9.320121 2.593940 3.114112 2.548117 1.790647 0.000000 6.189898 4.349158 7.102817 5.159798 5.673743 3.525825 2.186617 4.724401 6.913963 5.682372 1.104202 7.207344 8.067671 8.549149 9.290682 9.500670 3.797554 2.529481 2.525869 1.783825 1.785745 0.000000 4.965916 4.673902 3.623567 3.839841 2.676076 4.639365 5.983840 3.518932 2.162920 3.268499 7.203512 3.423537 1.094342 3.925841 2.185748 3.443499 4.862300 6.101807 6.202011 7.301345 7.378536 8.122842 0.000000 2.904224 7.063326 5.694043 5.166716 4.653206 6.676335 7.049942 5.332996 3.442364 5.531795 8.541698 2.170435 3.925158 1.093579 3.449268 2.187431 7.486496 6.485188 7.001759 8.809146 9.191747 8.959045 5.019295 0.000000 5.723632 7.000729 5.315826 5.454371 4.644238 6.860118 8.012391 5.502505 3.435718 5.373462 9.382596 3.906940 2.173095 3.444902 1.094293 2.180812 7.178661 7.961511 8.068980 9.555322 9.637963 10.195773 2.518899 4.356086 0.000000 4.955725 7.936767 6.154970 5.973025 5.364604 7.650795 8.429934 6.185585 3.919119 6.229075 9.923674 3.421487 3.438566 2.170504 2.181543 1.094883 8.227875 8.105754 8.384578 10.166874 10.384445 10.534935 4.353773 2.512612 2.517569 0.000000 C11H10ClNOS2 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 0 261.7067999999999 AuxInfo=1/0/N:11,7,16,15,14,13,12,9,6,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:26ClSS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s5;s2s3s5;s7;s1s9;s9;s12;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6095213 0.2886871 0.2490365 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= 8256 NPrTT= 40266 LenC2= 7279 LenP2D= 22909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1810.04936403112 -1809.46758725223 0.581776778895 -1810.00425626910 -0.536669016874 -1810.30913266761 -0.304876398511 -1810.31392617564 -0.004793508024 -1810.37064999400 -0.056723818367 -1810.37289671741 -0.002246723403 -1810.37373975085 -0.000843033442 -1810.37378549949 -0.000045748640 -1810.37380046398 -0.000014964491 -1810.37380231172 -0.000001847739 -1810.37388127523 -0.000078963516 -1810.37388120308 0.000000072152 -1810.37388122870 -0.000000025615 -1810.37388156348 -0.000000334782 -1810.37388158348 -0.000000020003 -1810.37388158408 -0.000000000603 -1810.37388158426 -0.000000000176 -1810.37388158426 0.000000000005 -1810.37388158429 -0.000000000034 -1810.37388158 20 1.804235939736e+03 -7.146604666703e+03 2.096159333457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939934. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.16D-14 1.23D-09 XBig12= 4.30D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.16D-14 1.23D-09 XBig12= 1.80D+02 3.10D+00. 78 vectors produced by pass 2 Test12= 1.16D-14 1.23D-09 XBig12= 1.18D+00 1.51D-01. 78 vectors produced by pass 3 Test12= 1.16D-14 1.23D-09 XBig12= 1.24D-03 2.83D-03. 66 vectors produced by pass 4 Test12= 1.16D-14 1.23D-09 XBig12= 2.12D-07 3.72D-05. 14 vectors produced by pass 5 Test12= 1.16D-14 1.23D-09 XBig12= 1.89D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.23D-09 XBig12= 3.46D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.081 16.837 159.940 -3.397 4.390 129.282 395.094 53.308 358.465 10.468 38.381 269.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1446S 2017-11-19T07:47:46.000+01:00 -100.71941 -88.12377 -88.06499 -18.77977 -14.09100 -10.04220 -10.02261 -9.98796 -9.98158 -9.96991 -9.93754 -9.93676 -9.93540 -9.93140 -9.92352 -9.90081 -9.19830 -7.72495 -7.66688 -7.02423 -7.01025 -7.00990 -5.74765 -5.74314 -5.73487 -5.69008 -5.68432 -5.67701 -0.99689 -0.92389 -0.82874 -0.78358 -0.77458 -0.73988 -0.70986 -0.69204 -0.68262 -0.63715 -0.59928 -0.58902 -0.57326 -0.55199 -0.52783 -0.47582 -0.45908 -0.45088 -0.44621 -0.41865 -0.41707 -0.40400 -0.40197 -0.39523 -0.37507 -0.36564 -0.35450 -0.35215 -0.34602 -0.34047 -0.33689 -0.33274 -0.32336 -0.30638 -0.30386 -0.28355 -0.25934 -0.24758 -0.24493 -0.23772 -0.22134 -0.20019 -0.10358 -0.07318 -0.06250 -0.04679 -0.03488 -0.02764 0.00273 0.06647 0.07039 0.08696 0.09389 0.10197 0.10575 0.11622 0.12360 0.13032 0.13218 0.13842 0.15406 0.16349 0.16869 0.17916 0.19094 0.19523 0.20268 0.20965 0.21735 0.23850 0.24828 0.25783 0.26032 0.27135 0.27625 0.28406 0.29554 0.29942 0.30164 0.31493 0.31917 0.32650 0.33637 0.34319 0.34633 0.35106 0.36535 0.37462 0.38260 0.39095 0.40030 0.40592 0.41033 0.41383 0.43665 0.44163 0.44976 0.47602 0.48559 0.48699 0.50227 0.51612 0.52608 0.53858 0.55538 0.56530 0.58026 0.59105 0.59650 0.60672 0.62381 0.65886 0.66481 0.68226 0.69290 0.70910 0.72125 0.73664 0.73993 0.78730 0.80462 0.82129 0.84181 0.85443 0.87990 0.89339 0.91117 0.93086 0.94252 0.94875 0.96185 0.98184 1.01095 1.02776 1.05742 1.07095 1.09023 1.09457 1.13406 1.14098 1.16510 1.21312 1.22519 1.27119 1.35498 1.43604 1.47734 1.69803 5.10551 5.10725 5.12130 5.16054 5.18409 5.22460 5.87631 5.89848 5.91769 7.32643 7.47728 8.83603 22.27245 22.39938 22.40024 22.50225 22.54340 22.54958 22.60147 22.62170 22.63358 22.64153 22.75020 31.49309 41.53502 191.55809 191.73765 217.74275 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 26 Cl S S O N C C C C C C C C C C C H H H H H H H H H H -0.027480 0.305122 0.150303 -0.176597 -0.199540 -0.579856 -0.318853 0.275842 0.601742 -0.580899 -0.678614 -0.258990 -0.296050 -0.227559 -0.219281 -0.215330 0.301335 0.234779 0.244505 0.228149 0.212249 0.231459 0.256823 0.259040 0.238540 0.239159 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 S S O N C C C C C C C C C C C -0.027480 0.305122 0.150303 -0.176597 -0.199540 -0.278520 0.160432 0.275842 0.601742 -0.580899 -0.006758 -0.258990 -0.039227 0.031481 0.019259 0.023829 0.00000 1.48252870e-01 -4.27388380e-01 -6.04686062e-01 2.17081454e+02 1.68372869e+01 1.59940276e+02 -3.39706318e+00 4.38993406e+00 1.29282291e+02 -9.7009 -2.9126 -0.0026 -0.0017 -0.0011 5.2171 20.3612 33.8649 57.7079 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 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|A|A|A 20.3488 33.8012 57.7013 66.5518 94.9961 100.8386 146.0218 160.3547 198.7711 221.4773 261.5466 264.5568 289.0900 322.6474 351.6103 394.0365 403.9347 446.9094 455.6956 492.3183 512.3185 538.4140 575.1586 626.1465 669.5707 672.5407 696.6311 737.6434 764.9228 790.5610 813.6548 865.1876 890.6861 948.9305 965.6891 990.1676 1008.4563 1025.9018 1045.6734 1046.4899 1079.0697 1093.6715 1125.0383 1169.2007 1176.2525 1190.4737 1229.1995 1238.3915 1258.1922 1281.5114 1314.4766 1337.9603 1375.3019 1395.1662 1428.1327 1458.7269 1467.9543 1474.7605 1482.9431 1584.7786 1601.8889 1643.0767 2980.5622 2995.4272 3041.3148 3056.0969 3080.7357 3085.9278 3144.6212 3157.2920 3170.9791 3180.9862 8.4304 5.2431 8.6496 5.9238 6.5479 2.9320 5.5315 3.0682 7.8249 1.3340 8.2934 4.0188 5.9086 9.2641 3.3485 9.9071 10.0818 3.6306 6.9574 9.8739 5.9703 5.3267 7.8373 6.3738 5.4088 3.8491 4.4878 3.0556 1.6002 2.7228 1.7361 1.4194 2.2015 1.5676 3.5970 1.3458 9.0643 3.8831 2.2782 1.8123 1.9257 2.3859 1.6175 1.9677 1.4581 1.3615 5.4664 1.3460 1.6002 1.1668 4.4731 1.3876 11.0898 1.2103 2.2086 1.0728 2.8063 1.0482 1.0472 6.7738 7.3351 12.5368 1.0363 1.0603 1.0899 1.0955 1.1015 1.0989 1.0862 1.0909 1.0956 1.1005 0.0021 0.0035 0.0170 0.0155 0.0348 0.0176 0.0695 0.0465 0.1822 0.0386 0.3343 0.1657 0.2909 0.5682 0.2439 0.9063 0.9692 0.4272 0.8512 1.4100 0.9233 0.9098 1.5275 1.4723 1.4287 1.0257 1.2832 0.9796 0.5516 1.0026 0.6772 0.6260 1.0290 0.8317 1.9764 0.7774 5.4313 2.4079 1.4677 1.1694 1.3211 1.6814 1.2062 1.5849 1.1886 1.1368 4.8663 1.2162 1.4925 1.1290 4.5537 1.4635 12.3586 1.3880 2.6540 1.3450 3.5630 1.3432 1.3569 10.0235 11.0898 19.9413 5.4243 5.6050 5.9395 6.0283 6.1595 6.1657 6.3284 6.4071 6.4906 6.5611 0.5578 1.6346 0.4748 1.7782 0.4303 1.0099 0.6011 1.6175 1.9249 1.3392 2.1197 1.8208 2.4252 2.0033 1.9318 7.9920 0.6306 6.1189 9.8605 3.1681 1.9225 13.0863 6.8291 18.0010 4.9413 10.4993 6.3284 31.9450 34.4944 39.6401 13.7803 1.9610 14.0346 2.7878 4.8976 0.2234 48.8458 15.4154 11.1786 6.2565 12.1518 14.1995 1.1784 50.6522 30.7291 1.6317 419.8751 15.7804 37.9844 20.8732 88.3183 2.2051 1.5684 16.8496 19.4927 8.4645 65.0579 13.1129 13.0126 6.0767 5.2405 198.1477 27.4983 8.8508 1.0035 0.2924 43.1295 32.1812 1.3174 10.4011 5.7108 9.5558 17 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.05 0.24 0.17 0.00 -0.05 0.09 0.03 -0.13 0.15 -0.02 0.05 -0.12 -0.01 -0.02 -0.02 -0.01 0.03 -0.06 -0.05 -0.03 -0.18 -0.01 0.02 -0.07 -0.01 -0.02 -0.05 0.01 -0.06 0.07 -0.04 -0.01 -0.18 0.02 0.09 0.04 -0.04 -0.15 -0.16 0.02 0.08 0.03 -0.04 -0.16 -0.18 -0.01 -0.05 -0.09 0.01 0.13 -0.05 -0.07 -0.13 -0.18 -0.05 0.02 -0.26 -0.04 -0.06 -0.10 -0.02 0.10 -0.19 -0.07 -0.05 -0.28 -0.06 -0.24 -0.23 0.04 0.17 0.10 -0.06 -0.26 -0.28 -0.01 -0.05 -0.10 0.13 -0.07 0.02 0.00 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