Gaussian 09 GINC-KIMIK2034 CBGUSER 000230951 EM64L-G09RevD.01 3-Jan-2018 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 235.6015999999999 0 1 AuxInfo=1/0/N:8,11,10,17,16,7,6,15,14,4,5,13,12,9,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s1s12;s12;s13;s14;s15s16;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14564.inp" -scrdir="/scratch/" chk=000230951.chk nprocshared=4 mem=7GB #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 000230951 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R28 R29 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 12 13 14 14 15 15 16 16 17 13 9 12 9 5 7 8 6 9 10 18 11 19 20 21 22 11 23 24 13 14 15 16 25 17 26 17 27 28 1.7152 1.4048 1.3875 1.2049 1.4138 1.4068 1.4879 1.4096 1.4735 1.3913 1.0974 1.3933 1.0891 1.105 1.0963 1.1037 1.4019 1.0885 1.0911 1.4104 1.3962 1.3933 1.3992 1.0939 1.4006 1.0906 1.398 1.0907 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 4 4 6 5 5 10 4 4 11 4 4 4 20 20 21 2 2 3 6 6 11 7 7 10 2 2 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 7 8 8 6 9 9 10 18 18 11 19 19 20 21 22 21 22 22 3 5 5 11 23 23 10 24 24 13 14 14 12 15 15 16 25 25 17 26 26 17 27 27 16 28 28 124.4521 118.7919 121.3272 119.8809 119.9981 120.0182 119.9835 120.4185 119.2387 120.3428 120.6998 119.5016 119.7986 111.4787 113.5345 111.4453 107.4875 104.9199 107.5005 121.4224 107.9047 130.6729 119.6893 120.183 120.1276 120.4024 119.8705 119.7271 112.5749 126.4952 120.9241 119.6748 120.3321 119.993 118.5123 120.7414 120.7459 119.3081 120.0715 120.6204 120.9122 119.2032 119.8846 120.3501 119.5879 120.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 9 9 4 4 6 6 5 5 18 18 4 4 19 19 6 6 23 23 2 2 14 14 2 2 13 13 1 1 12 12 12 12 25 25 13 13 26 26 14 14 27 27 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 13 14 6 9 6 9 11 19 11 19 20 21 22 20 21 22 10 18 10 18 2 3 2 3 11 23 11 23 10 24 10 24 7 24 7 24 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -1.3087 178.7316 -173.5945 7.2795 -0.0032 179.8149 179.8958 -0.286 -0.0128 179.9917 -179.9134 0.0912 56.3828 177.9564 -60.4781 -123.7192 -2.1456 119.4199 0.0195 -179.9614 -179.7987 0.2205 175.4044 -4.5502 -4.7775 175.2679 -0.0196 179.9841 179.9611 -0.0353 0.0128 -179.9818 -179.9917 0.0136 0.0035 179.9982 179.9998 -0.0055 0.8709 -179.062 -179.9481 0.119 179.0302 -1.2032 -0.029 179.7376 179.9452 -0.0039 -0.1223 179.9286 -0.0558 179.9578 -179.8224 0.1912 0.0387 -179.945 179.9875 0.0038 0.0515 -179.9648 -179.9621 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 42005 LenC2= 7331 LenP2D= 23940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.55D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00469 0.01180 0.01535 0.01639 0.01694 0.01934 0.02022 0.02054 0.02061 0.02070 0.02085 0.02091 0.02097 0.02109 0.02117 0.02124 0.02126 0.02138 0.02152 0.02179 0.02211 0.06229 0.07065 0.07306 0.14547 0.15923 0.15981 0.16000 0.16000 0.16001 0.16001 0.16013 0.16016 0.16023 0.16206 0.18826 0.21999 0.22013 0.22547 0.22918 0.24297 0.24609 0.24924 0.25047 0.25242 0.27811 0.29485 0.32666 0.33388 0.33811 0.33974 0.34149 0.34396 0.34703 0.34723 0.34813 0.34909 0.34977 0.35088 0.35723 0.36793 0.40721 0.41550 0.41793 0.42699 0.44187 0.45004 0.45499 0.45853 0.46056 0.46147 0.46575 0.49268 0.49653 0.52395 0.63687 0.97701 RFO step: Lambda=-3.63895332D-08. 1 2 3 0.00106912 0.00000171 0.00000000 0.00000157 0.00000005 0.00000005 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 R28 R29 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 3.43751 2.69091 2.66603 2.36710 2.71422 2.68105 2.86712 2.69338 2.81269 2.65723 2.06476 2.66667 2.07117 2.08682 2.08525 2.08621 2.67208 2.06904 2.07087 2.68223 2.67984 2.65536 2.66947 2.05944 2.67199 2.06711 2.66783 2.06910 2.06834 2.19687 2.05093 2.16271 2.06955 2.09783 2.09918 2.08617 2.10972 2.07064 2.10283 2.13058 2.06762 2.08499 1.94897 1.92317 1.94956 1.89893 1.84012 1.90049 2.14478 1.91931 2.21910 2.08457 2.09530 2.10331 2.09274 2.09136 2.09909 2.00194 2.20350 2.07775 2.09136 2.07319 2.11863 2.08548 2.08318 2.11452 2.08341 2.08684 2.11294 2.11190 2.07503 2.09625 2.08920 2.08778 2.10621 -0.00140 3.14008 3.13989 -0.00255 -0.00051 3.14063 3.14041 -0.00163 -0.00006 3.14089 -3.14102 -0.00007 1.04303 -3.12768 -1.01284 -2.09924 0.01323 2.12808 0.00067 -3.14118 -3.14048 0.00086 3.13349 -0.00822 -0.00855 3.13292 -0.00024 3.14157 -3.14158 0.00023 0.00048 -3.14150 -3.14046 0.00074 -0.00032 -3.14152 3.14105 -0.00015 -0.00157 3.13989 3.14081 -0.00091 -3.14010 0.00169 0.00060 -3.14079 -3.14124 0.00074 0.00048 -3.14073 0.00012 3.14134 3.14151 -0.00046 0.00025 -3.14143 3.14145 -0.00023 -0.00055 3.14113 3.14142 -0.00009 0.00004 0.00002 -0.00002 -0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -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 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00002 0.00035 0.00021 0.00000 0.00001 -0.00002 0.00007 -0.00002 -0.00011 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00003 0.00003 -0.00004 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00019 -0.00002 0.00001 0.00002 0.00001 -0.00013 0.00012 0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00005 0.00001 -0.00004 -0.00017 0.00018 0.00010 -0.00007 -0.00013 0.00002 0.00011 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00008 0.00005 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00007 0.00006 0.00017 0.00016 -0.00116 -0.00116 0.00011 0.00022 0.00005 0.00017 -0.00005 0.00000 0.00001 0.00006 -0.00181 -0.00160 -0.00183 -0.00186 -0.00166 -0.00189 -0.00009 -0.00004 -0.00020 -0.00015 0.00023 0.00022 0.00034 0.00033 -0.00001 0.00000 -0.00006 -0.00005 -0.00004 0.00000 -0.00009 -0.00005 0.00007 0.00003 0.00006 0.00002 -0.00010 -0.00007 -0.00010 -0.00007 0.00009 0.00024 0.00009 0.00024 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00015 -0.00017 0.00013 0.00002 0.00009 -0.00001 -0.00011 0.00000 -0.00010 0.00001 0.00009 0.00001 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00001 0.00001 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00012 0.00003 -0.00006 0.00003 -0.00005 -0.00008 0.00010 -0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00005 -0.00004 0.00033 0.00036 -0.00033 -0.00105 0.00005 0.00021 0.00010 0.00026 0.00003 0.00005 -0.00001 0.00000 -0.00154 -0.00140 -0.00153 -0.00149 -0.00135 -0.00148 -0.00008 -0.00001 -0.00024 -0.00017 0.00099 0.00102 0.00115 0.00118 0.00003 0.00005 -0.00004 -0.00002 -0.00008 -0.00007 -0.00010 -0.00008 0.00005 0.00003 0.00003 0.00001 -0.00038 -0.00049 0.00028 0.00017 0.00051 0.00052 -0.00023 -0.00022 0.00000 -0.00009 0.00010 0.00001 0.00002 0.00006 0.00001 0.00005 -0.00032 -0.00005 -0.00023 0.00005 0.00027 -0.00001 0.00022 -0.00005 0.00007 0.00036 0.00016 -0.00006 0.00000 -0.00003 0.00005 -0.00001 -0.00013 0.00000 0.00000 0.00001 0.00000 -0.00010 -0.00002 0.00008 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00019 0.00000 -0.00005 0.00005 0.00001 -0.00010 0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00014 -0.00002 -0.00023 0.00021 0.00005 -0.00015 -0.00003 -0.00007 0.00011 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00008 0.00009 -0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00050 0.00052 -0.00149 -0.00220 0.00016 0.00043 0.00015 0.00043 -0.00001 0.00005 -0.00001 0.00005 -0.00335 -0.00300 -0.00336 -0.00335 -0.00301 -0.00336 -0.00017 -0.00005 -0.00044 -0.00032 0.00122 0.00124 0.00149 0.00151 0.00002 0.00005 -0.00010 -0.00007 -0.00013 -0.00007 -0.00019 -0.00013 0.00012 0.00006 0.00010 0.00004 -0.00048 -0.00056 0.00018 0.00010 0.00061 0.00076 -0.00014 0.00002 -0.00001 -0.00007 0.00007 0.00001 0.00001 0.00004 -0.00015 -0.00012 -0.00019 -0.00002 -0.00013 0.00004 0.00015 -0.00002 0.00013 -0.00004 3.43759 2.69127 2.66619 2.36704 2.71422 2.68102 2.86717 2.69337 2.81256 2.65723 2.06476 2.66668 2.07116 2.08672 2.08523 2.08629 2.67206 2.06903 2.07087 2.68222 2.67983 2.65535 2.66947 2.05942 2.67198 2.06710 2.66782 2.06910 2.06834 2.19668 2.05093 2.16265 2.06960 2.09784 2.09907 2.08627 2.10971 2.07063 2.10285 2.13057 2.06766 2.08496 1.94911 1.92315 1.94933 1.89914 1.84018 1.90034 2.14474 1.91924 2.21920 2.08457 2.09528 2.10333 2.09275 2.09133 2.09911 2.00186 2.20359 2.07774 2.09137 2.07314 2.11867 2.08546 2.08321 2.11452 2.08337 2.08686 2.11296 2.11193 2.07501 2.09625 2.08920 2.08775 2.10623 -0.00090 3.14059 3.13841 -0.00476 -0.00035 3.14107 3.14057 -0.00121 -0.00007 3.14093 -3.14102 -0.00002 1.03968 -3.13068 -1.01619 -2.10260 0.01022 2.12472 0.00050 -3.14123 -3.14091 0.00054 3.13471 -0.00698 -0.00706 3.13443 -0.00022 -3.14157 3.14151 0.00016 0.00035 -3.14157 -3.14065 0.00061 -0.00020 -3.14146 3.14114 -0.00011 -0.00205 3.13933 3.14099 -0.00081 -3.13950 0.00246 0.00046 -3.14077 -3.14125 0.00067 0.00055 -3.14072 0.00013 3.14138 3.14136 -0.00058 0.00006 -3.14145 3.14132 -0.00019 -0.00040 3.14111 3.14155 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.005913 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.530820e-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 R28 R29 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 10 10 11 12 12 13 14 14 15 15 16 16 17 13 9 12 9 5 7 8 6 9 10 18 11 19 20 21 22 11 23 24 13 14 15 16 25 17 26 17 27 28 1.8191 1.424 1.4108 1.2526 1.4363 1.4187 1.5172 1.4253 1.4884 1.4061 1.0926 1.4111 1.096 1.1043 1.1035 1.104 1.414 1.0949 1.0959 1.4194 1.4181 1.4052 1.4126 1.0898 1.414 1.0939 1.4118 1.0949 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 7 4 4 6 5 5 10 4 4 11 4 4 4 20 20 21 2 2 3 6 6 11 7 7 10 2 2 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 7 8 8 6 9 9 10 18 18 11 19 19 20 21 22 21 22 22 3 5 5 11 23 23 10 24 24 13 14 14 12 15 15 16 25 25 17 26 26 17 27 27 16 28 28 125.8713 117.5098 123.9139 118.5763 120.1971 120.274 119.5289 120.8781 118.6389 120.4831 122.073 118.4657 119.4613 111.6677 110.1895 111.7013 108.8004 105.4313 108.8901 122.8866 109.9686 127.1449 119.4372 120.0521 120.5108 119.9049 119.8261 120.2689 114.7028 126.251 119.0462 119.8263 118.7851 121.3886 119.4893 119.3574 121.1533 119.3705 119.5669 121.0626 121.0032 118.8907 120.1061 119.7023 119.6209 120.6769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 7 7 8 8 5 5 8 8 5 5 5 7 7 7 4 4 9 9 4 4 6 6 5 5 18 18 4 4 19 19 6 6 23 23 2 2 14 14 2 2 13 13 1 1 12 12 12 12 25 25 13 13 26 26 14 14 27 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 12 12 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 13 14 6 9 6 9 11 19 11 19 20 21 22 20 21 22 10 18 10 18 2 3 2 3 11 23 11 23 10 24 10 24 7 24 7 24 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -0.0802 179.9131 179.9027 -0.1463 -0.0291 179.945 179.9324 -0.0935 -0.0034 179.9596 -179.967 -0.0041 59.7612 -179.2031 -58.0312 -120.2777 0.758 121.9299 0.0382 -179.9763 -179.9361 0.0495 179.536 -0.4711 -0.4898 179.5032 -0.0139 -180.0014 180.0009 0.0134 0.0275 -179.9949 -179.9351 0.0425 -0.0186 -179.9961 179.9688 -0.0087 -0.0901 179.9027 179.9552 -0.052 -179.9147 0.0969 0.0344 -179.9541 -179.9796 0.0425 0.0276 -179.9503 0.0068 179.9855 179.995 -0.0263 0.0143 -179.9905 179.9919 -0.013 -0.0315 179.9734 179.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,17,16,7,6,15,14,4,5,13,12,9,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s1s12;s12;s13;s14;s15s16;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.800176 0.000000 5.049452 2.278200 0.000000 5.995412 3.657052 2.983498 0.000000 4.584664 2.327556 2.436699 1.413806 0.000000 3.965350 2.614611 3.651170 2.445134 1.409619 0.000000 6.722234 4.748610 4.382273 1.406782 2.427700 2.796148 0.000000 6.949247 4.305167 2.775123 1.487899 2.529845 3.817533 2.505691 0.000000 4.162505 1.404785 1.204929 2.500920 1.473537 2.496882 3.780794 2.924586 0.000000 5.009519 4.004058 4.853510 2.821020 2.430782 1.391299 2.425650 4.308816 3.775741 0.000000 6.311847 4.885985 5.143307 2.433490 2.799368 2.415197 1.393340 3.790409 4.272879 1.401906 0.000000 2.706817 1.387514 2.820398 4.926887 3.669745 3.973946 6.096413 5.345201 2.470620 5.355405 6.273145 0.000000 1.715243 2.327471 4.198274 5.975112 4.610045 4.512264 6.994573 6.591751 3.668101 5.799054 6.921679 1.410448 0.000000 4.011055 2.485725 2.770593 5.484818 4.444027 5.068856 6.794457 5.531652 3.016298 6.457873 7.205133 1.396174 2.441854 0.000000 2.701354 3.627272 5.197948 7.279832 5.946250 5.905421 8.352454 7.772392 4.879569 7.188286 8.313728 2.428080 1.393338 2.824483 0.000000 4.504114 3.721094 4.130860 6.883298 5.815577 6.335279 8.185651 6.899305 4.406854 7.724918 8.549049 2.402532 2.788988 1.399218 2.427867 0.000000 3.996641 4.163649 5.164168 7.666475 6.449507 6.688511 8.874164 7.899551 5.171088 8.042092 9.037343 2.783992 2.411103 2.433505 1.400551 1.397984 0.000000 2.901093 2.213360 3.902251 3.434661 2.168523 1.097401 3.893517 4.696013 2.700920 2.163933 3.414202 3.408045 3.656897 4.673633 5.038627 5.810221 5.963721 0.000000 7.804564 5.739294 5.078114 2.161998 3.415889 3.885243 1.089121 2.706111 4.659295 3.410535 2.153101 7.055354 8.020344 7.645206 9.361814 9.044084 9.813997 4.982624 0.000000 6.921485 4.234285 2.432887 2.153818 2.836365 4.171308 3.265465 1.105016 2.853611 4.829792 4.461524 5.117522 6.407350 5.157377 7.508106 6.477468 7.532387 4.924999 3.510898 0.000000 7.980757 5.383518 3.837372 2.172156 3.460372 4.616910 2.635582 1.096264 4.013203 4.843358 4.026767 6.441332 7.680853 6.600688 8.868300 7.955386 8.983436 5.584053 2.371148 1.775076 0.000000 6.957629 4.243492 2.560975 2.152365 2.861738 4.186813 3.239429 1.103659 2.911140 4.826516 4.441149 5.141319 6.440513 5.175056 7.543881 6.500857 7.564042 4.949858 3.469782 1.751320 1.774127 0.000000 5.021407 4.620514 5.787405 3.909491 3.418320 2.154825 3.410807 5.397255 4.650173 1.088479 2.163783 5.889395 6.094420 7.106203 7.448968 8.291098 8.443002 2.492931 4.306966 5.898995 5.910476 5.895459 0.000000 7.170693 5.942307 6.220587 3.420012 3.890504 3.402497 2.155537 4.660315 5.364012 2.161702 1.091136 7.327103 7.908480 8.288296 9.301663 9.624742 10.076660 4.314133 2.478011 5.364113 4.702552 5.335348 2.489314 0.000000 4.876443 2.786167 2.114229 5.049291 4.241504 5.140428 6.427386 4.831086 2.772343 6.490796 7.038288 2.169629 3.436040 1.093899 3.918378 2.172420 3.426664 4.975565 7.171381 4.398585 5.854000 4.405007 7.269987 8.128906 0.000000 2.856892 4.484590 6.224928 8.129814 6.755571 6.532117 9.117057 8.727829 5.809458 7.730730 8.944432 3.418245 2.157246 3.915096 1.090615 3.418960 2.169563 5.568483 10.156752 8.492648 9.820541 8.532301 7.852071 9.881353 5.008991 0.000000 5.594788 4.626009 4.595490 7.499539 6.558738 7.221085 8.853311 7.316171 5.101430 8.610674 9.339763 3.390610 3.879652 2.153269 3.414458 1.090675 2.159480 6.781867 9.640776 6.827062 8.323593 6.846049 9.240088 10.426399 2.490633 4.318372 0.000000 4.858002 5.251763 6.179139 8.744804 7.537254 7.764283 9.961141 8.934315 6.246395 9.109709 10.121772 3.872731 3.396845 3.417409 2.157019 2.159778 1.088749 7.012006 10.895772 8.536289 10.010965 8.569518 9.478605 11.157232 4.322730 2.493645 2.486814 0.000000 0.8675374 0.2551613 0.1974855 -9.96355 -9.92906 -9.92576 -9.91912 -9.91641 -9.91308 -9.91243 -9.91201 -9.91129 -9.90988 -9.90954 -9.88659 -9.19333 -7.01880 -7.00523 -7.00442 -1.04475 -0.97204 -0.83480 -0.80104 -0.77694 -0.72334 -0.71331 -0.68860 -0.67519 -0.63464 -0.61054 -0.57788 -0.55632 -0.53821 -0.52007 -0.48636 -0.45901 -0.44536 -0.43954 -0.43210 -0.42137 -0.41426 -0.40500 -0.39697 -0.39080 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71221 -18.81739 -18.77200 -10.04056 -9.98154 -9.96355 -9.92906 -9.92576 -9.91912 -9.91641 -9.91308 -9.91243 -9.91201 -9.91129 -9.90988 -9.90954 -9.88659 -9.19333 -7.01880 -7.00523 -7.00442 -1.04475 -0.97204 -0.83480 -0.80104 -0.77694 -0.72334 -0.71331 -0.68860 -0.67519 -0.63464 -0.61054 -0.57788 -0.55632 -0.53821 -0.52007 -0.48636 -0.45901 -0.44536 -0.43954 -0.43210 -0.42137 -0.41426 -0.40500 -0.39697 -0.39080 -0.38120 -0.37424 -0.36290 -0.35221 -0.34270 -0.33138 -0.32455 -0.32238 -0.31675 -0.31150 -0.30437 -0.29952 -0.27205 -0.24518 -0.23572 -0.23116 -0.22876 -0.21218 -0.09016 -0.04596 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97444 1.00950 1.08974 0.91891 1.79894 1.80012 1.78991 0.22699 0.22759 0.22794 0.88174 0.88968 0.76509 0.84338 0.90510 0.66726 1.13224 0.85939 0.94086 0.88540 1.01070 1.22680 1.23453 0.18817 0.43488 0.39848 1.13242 0.85922 0.96986 0.84679 1.29859 1.04800 1.07585 0.39677 0.33528 0.24798 1.17440 0.81384 0.76251 0.37585 0.92673 0.77167 0.88563 -0.14296 0.11627 -0.06059 1.17426 0.81381 0.74789 0.48658 0.88897 0.84642 0.90720 -0.02374 0.16227 -0.05330 1.17439 0.81391 0.75686 0.55899 0.96283 0.76734 0.88471 0.08802 0.19447 0.10936 1.17436 0.81403 0.75360 0.52989 0.93063 0.80377 0.89707 0.14860 0.22686 0.14874 1.17414 0.81428 0.72360 0.73218 0.94772 0.92113 0.88530 0.22455 0.22185 0.15986 1.17454 0.81369 0.80459 0.21928 0.89457 0.76896 0.82179 0.08202 0.14385 0.11034 1.17436 0.81411 0.75366 0.52043 0.91872 0.80110 0.90985 -0.04672 0.22402 0.17311 1.17442 0.81409 0.76077 0.50930 0.94456 0.77442 0.89110 0.11501 0.18006 0.04741 1.17436 0.81396 0.77404 0.22633 0.75241 0.87151 0.94165 -0.06303 0.11394 -0.13500 1.17430 0.81387 0.74264 0.69805 0.93313 0.85767 0.82744 0.09740 0.21810 0.04380 1.17432 0.81409 0.75307 0.52346 0.93370 0.80480 0.90524 -0.00514 0.22662 0.16560 1.17436 0.81407 0.75442 0.49919 0.90470 0.80772 0.91728 -0.00558 0.21099 0.13365 1.17438 0.81411 0.75461 0.52660 0.92176 0.79187 0.90847 0.00775 0.20854 0.11948 1.17437 0.81416 0.75530 0.51701 0.94579 0.79357 0.88530 0.15094 0.18911 0.01012 0.50791 0.20368 0.51883 0.23691 0.50439 0.24456 0.51531 0.26099 0.50593 0.25134 0.51828 0.24298 0.51805 0.24780 0.50373 0.18850 0.51376 0.23143 0.51718 0.24751 0.51787 0.24611 -0.6020 0.0597 -0.1039 0.6138 -81.6087 -108.4391 -102.3994 1.2059 -1.9299 2.8078 15.8737 -10.9567 -4.9170 1.2059 -1.9299 2.8078 -20.7739 -50.4483 -56.3332 -12.8720 -11.9127 -18.6595 -17.2743 -10.1252 -18.6645 -3.6281 -4547.7704 -493.9610 -1290.5102 -206.6860 -143.3286 -281.1356 -314.4267 -146.4640 -291.2192 -1017.7461 -1018.5335 -297.5779 -14.2915 -28.0586 -110.1741 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 0 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,17,16,7,6,15,14,4,5,13,12,9,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s1s12;s12;s13;s14;s15s16;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928747 0.000000 5.262888 2.352388 0.000000 6.198413 3.732762 2.978727 0.000000 4.764520 2.385509 2.456822 1.436302 0.000000 4.141013 2.678991 3.701021 2.480663 1.425277 0.000000 6.911030 4.821038 4.389407 1.418749 2.440960 2.808626 0.000000 7.210243 4.440034 2.813041 1.517214 2.607034 3.899122 2.524685 0.000000 4.310759 1.423969 1.252613 2.536497 1.488410 2.517517 3.814130 3.033303 0.000000 5.184773 4.083462 4.910116 2.869563 2.462880 1.406148 2.445478 4.385392 3.815356 0.000000 6.501991 4.974146 5.185603 2.475955 2.832570 2.435372 1.411142 3.842600 4.320771 1.414006 0.000000 2.809256 1.410802 2.932217 5.024054 3.751577 4.063014 6.192138 5.503163 2.524360 5.458466 6.384782 0.000000 1.819053 2.382998 4.327181 6.110292 4.730200 4.651323 7.131667 6.776712 3.745189 5.953087 7.080379 1.419373 0.000000 4.125072 2.523389 2.881622 5.583484 4.532676 5.168172 6.897070 5.688842 3.083782 6.572878 7.326703 1.418110 2.445439 0.000000 2.782990 3.697101 5.341926 7.423741 6.077269 6.056168 8.499414 7.966202 4.972207 7.354822 8.483817 2.463060 1.405158 2.840034 0.000000 4.621638 3.780656 4.250830 6.996038 5.922518 6.459281 8.304143 7.063770 4.490034 7.864088 8.690860 2.445154 2.802636 1.412621 2.443457 0.000000 4.103297 4.243140 5.310193 7.807984 6.582903 6.841343 9.020422 8.090851 5.273455 8.210281 9.207915 2.837980 2.433646 2.458251 1.413954 1.411756 0.000000 3.077010 2.258962 3.956081 3.460897 2.172101 1.092624 3.901126 4.775106 2.703516 2.174822 3.431191 3.486042 3.798011 4.762243 5.193251 5.931125 6.118064 0.000000 8.000132 5.816073 5.077221 2.167116 3.433629 3.904619 1.096014 2.692263 4.697947 3.435467 2.171163 7.154962 8.160108 7.749998 9.510672 9.162612 9.960595 4.997137 0.000000 7.240052 4.410177 2.569092 2.181434 2.945294 4.282427 3.267035 1.104300 3.026850 4.917875 4.505990 5.327822 6.646063 5.362063 7.758318 6.690626 7.777381 5.045898 3.466029 0.000000 8.213842 5.506126 3.901504 2.162218 3.499850 4.641916 2.585285 1.103464 4.115191 4.844960 3.996222 6.601649 7.860015 6.782012 9.064319 8.148118 9.191716 5.612741 2.280153 1.795140 0.000000 7.211743 4.385530 2.548915 2.181604 2.934911 4.275423 3.276788 1.103974 3.006191 4.918290 4.513426 5.300604 6.617222 5.336521 7.728936 6.664606 7.749243 5.035076 3.481730 1.756989 1.795880 0.000000 5.176212 4.694933 5.852281 3.964447 3.453586 2.172101 3.441085 5.480167 4.688683 1.094886 2.184081 5.987239 6.247066 7.218281 7.616279 8.430310 8.612056 2.508730 4.343453 5.994731 5.915462 5.995079 0.000000 7.366350 6.037563 6.264075 3.460729 3.928376 3.431565 2.174973 4.699654 5.416622 2.182305 1.095860 7.445901 8.078115 8.415937 9.483248 9.773666 10.256719 4.343076 2.495251 5.388665 4.650479 5.399522 2.522261 0.000000 4.980316 2.792963 2.187737 5.116742 4.296253 5.202877 6.501295 4.963569 2.810915 6.571278 7.127980 2.171190 3.431741 1.089808 3.929812 2.185412 3.449725 5.022487 7.249597 4.572487 6.025981 4.550072 7.347349 8.223397 0.000000 2.893160 4.548155 6.368362 8.273222 6.883422 6.679768 9.262959 8.921033 5.897079 7.895399 9.113133 3.447280 2.165157 3.933779 1.093868 3.442499 2.189042 5.722158 10.305404 8.744863 10.010660 8.714894 8.019106 10.063589 5.023508 0.000000 5.716557 4.678971 4.692978 7.593525 6.651329 7.333446 8.955414 7.457978 5.174129 8.738253 9.467401 3.431830 3.897542 2.165388 3.437488 1.094922 2.177758 6.892808 9.741294 7.012356 8.505915 6.988535 9.369771 10.560212 2.505547 4.352820 0.000000 4.957159 5.336991 6.330466 8.891222 7.676304 7.923731 10.112842 9.129615 6.355053 9.284882 10.298645 3.932496 3.424377 3.451073 2.174182 2.183514 1.094520 7.174472 11.047414 8.785866 10.226822 8.757787 9.655749 11.344039 4.357754 2.519379 2.519399 0.000000 0.8269215 0.2439086 0.1885734 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 42005 LenC2= 7275 LenP2D= 23672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.27528281277 -1149.24285415783 0.032428654945 -1149.48334474020 -0.240490582371 -1149.42065549435 0.062689245847 -1149.58325766120 -0.162602166851 -1149.60523528704 -0.021977625836 -1149.60637405423 -0.001138767187 -1149.60653378748 -0.000159733255 -1149.60654553813 -0.000011750652 -1149.60656549869 -0.000019960562 -1149.60656521196 0.000000286736 -1149.60656587078 -0.000000658823 -1149.60656597975 -0.000000108967 -1149.60656600411 -0.000000024360 -1149.60656600529 -0.000000001181 -1149.60656600551 -0.000000000223 -1149.60656600549 0.000000000023 -1149.60656600550 -0.000000000014 -1149.60656601 18 1.145870220417e+03 -5.149432724519e+03 1.629443641135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36830388e-01 2.34749991e-02 -4.08929355e-02 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021445432 0.016879492 0.039316635 -0.003017472 0.004779453 0.007347443 0.010828912 -0.036026003 -0.061392859 -0.004928458 -0.002843532 -0.003641872 -0.000379755 -0.000767055 -0.001133282 0.012079412 0.005335353 0.008787717 -0.001894234 -0.002645301 -0.004912985 0.004101114 -0.009682547 -0.016096074 -0.014268356 0.029606227 0.051345758 -0.002533495 0.003855246 0.007962515 -0.010814357 0.003315825 0.007766763 -0.002467365 0.002603644 0.006054729 0.019073647 -0.011117907 -0.027140151 -0.000536106 -0.006628377 -0.014903221 0.005963992 0.002860328 0.005278137 0.006111470 -0.002994696 -0.007417660 0.010755804 0.000407402 -0.000801390 -0.003057102 -0.001288761 -0.002053568 -0.002805412 -0.001621555 -0.002883547 -0.000192570 0.000496905 -0.000714418 -0.006353071 0.000669996 0.001514215 0.000959626 0.000137535 -0.001205076 -0.000193065 0.001922910 0.003935967 -0.003217988 0.000420501 0.001265419 0.001991380 0.001840455 0.003703891 0.000728821 0.001102762 0.002247312 0.001298674 -0.001031222 -0.002424347 0.004211387 0.000412921 0.000193948 0.061392859 0.013024379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.62050428248 -1149.62053800163 -0.000033719153 -1149.62053683742 0.000001164211 -1149.62053830351 -0.000001466082 -1149.62053831607 -0.000000012566 -1149.62053833715 -0.000000021079 -1149.62053833736 -0.000000000206 -1149.62053833739 -0.000000000036 -1149.62053833740 -0.000000000005 -1149.62053834 9 1.144877900349e+03 -5.099599349044e+03 1.605148409080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709049 -18.825028 -18.772479 -10.045689 -9.991820 -9.974677 -9.935787 -9.933978 -9.927381 -9.921758 -9.921742 -9.920836 -9.919410 -9.916920 -9.915140 -9.914557 -9.890942 -9.187895 -7.013873 -6.999901 -6.999413 -1.024350 -0.953714 -0.815557 -0.793503 -0.766671 -0.718591 -0.709192 -0.688406 -0.676870 -0.633180 -0.609111 -0.574992 -0.556529 -0.539158 -0.521665 -0.484143 -0.457207 -0.442678 -0.438266 -0.420472 -0.419858 -0.412790 -0.402940 -0.394379 -0.390848 -0.376229 -0.372295 -0.356087 -0.352914 -0.343574 -0.332247 -0.322548 -0.322313 -0.317586 -0.305749 -0.305231 -0.294630 -0.271041 -0.243646 -0.235510 -0.233510 -0.229852 -0.217716 -0.097203 -0.052568 -0.046851 -0.043272 -0.025598 -0.002406 0.064973 0.087021 0.097541 0.098887 0.106055 0.118578 0.124492 0.129049 0.134192 0.135063 0.143409 0.153453 0.164227 0.167305 0.173521 0.178083 0.197539 0.209770 0.217114 0.229692 0.235414 0.243111 0.254656 0.255239 0.257833 0.268286 0.276936 0.279997 0.289071 0.289897 0.316770 0.325627 0.328902 0.335857 0.337959 0.345865 0.351980 0.354164 0.356883 0.362711 0.376001 0.376123 0.380366 0.384719 0.386116 0.390504 0.394212 0.403031 0.412559 0.414963 0.420237 0.422534 0.444955 0.447054 0.456442 0.460729 0.492775 0.494886 0.511356 0.530443 0.530855 0.551026 0.583866 0.593500 0.596932 0.602553 0.613260 0.616362 0.635887 0.672771 0.678652 0.687757 0.715162 0.721475 0.739090 0.740410 0.752943 0.788917 0.822634 0.854090 0.881556 0.892574 0.911513 0.916191 0.935868 0.963738 0.975619 0.984863 1.002682 1.017355 1.019687 1.068444 1.079157 1.090732 1.094017 1.123679 1.136958 1.170663 1.190347 1.218179 1.240222 1.250203 1.315639 1.344816 1.385444 1.453548 1.474968 1.713619 1.748896 5.872787 5.907551 5.935240 8.838323 22.245185 22.292972 22.487416 22.514870 22.557501 22.566323 22.585806 22.626100 22.636175 22.653330 22.670777 22.689119 22.756823 22.774840 41.518509 41.550081 217.742235 137.016900 29.114667 29.116310 15.956471 15.956957 15.955276 15.955922 15.953637 15.954916 15.955790 15.955967 15.955858 15.954454 15.953977 15.955486 15.954685 15.955570 21.398375 20.479048 20.497810 20.497996 2.505787 2.786859 1.955096 1.529168 2.251987 1.698339 1.549312 1.712116 2.017192 1.602532 1.690007 1.510685 1.589294 1.552367 1.610379 1.326666 1.433757 1.684722 1.341971 1.462897 1.388380 1.688845 1.805740 1.469081 1.471180 1.023533 1.311545 1.226954 1.668898 1.255608 1.625183 1.046715 1.631991 1.597714 1.714212 1.949666 1.692022 2.419571 1.336275 2.479880 1.413896 1.199935 1.714920 1.807680 1.476185 1.500537 1.528441 2.679565 1.907782 2.747396 1.819110 1.278428 1.832795 1.227646 1.529406 1.190723 1.208613 1.210596 1.260916 1.188830 1.439598 1.335046 2.256304 1.379111 0.928177 1.343334 1.133023 1.692520 1.173797 1.211427 1.455004 1.389789 1.441769 1.387460 1.322429 1.831985 1.382223 1.278910 1.462946 1.228035 1.364262 1.997920 1.881231 1.360929 2.138199 1.946433 1.785981 1.397552 1.827517 1.675389 1.479534 1.853093 1.953532 1.475075 1.823477 2.026631 1.524358 2.303371 2.202168 1.486654 2.050094 2.216055 2.293097 1.501091 2.130128 2.170603 1.573164 2.086108 2.579084 1.623438 2.575175 2.255412 2.275296 3.013494 2.039315 2.422816 2.691958 2.359659 2.661954 3.096942 2.719516 2.678550 2.591518 2.719416 2.816063 2.573813 2.598493 2.757845 2.592467 2.803054 3.019701 2.948286 2.830956 2.963222 2.916254 2.858033 2.941637 2.967306 2.933224 2.996285 2.990925 3.046519 2.546997 2.783529 2.663405 2.688134 3.113634 2.990018 2.817468 2.720539 2.977146 3.182907 2.919189 3.003913 3.027675 2.944786 5.108725 5.395643 16.517782 16.577039 16.511717 34.873301 57.409143 57.409422 57.405989 57.407398 57.406673 57.404413 57.405514 57.393411 57.395313 57.396688 57.393371 57.394270 57.382235 57.381639 105.847574 105.840085 561.962693 1.144877900349D+03 PT2305.300S Wed Jan 3 23:35:38 2018 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 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.015816 -0.311450 -0.210745 0.376652 0.049644 -0.310858 -0.427554 -0.804611 0.166369 -0.242651 -0.211159 0.529812 -0.406400 -0.295751 -0.210817 -0.227575 -0.235669 0.288413 0.244255 0.251045 0.223702 0.242733 0.238747 0.234155 0.307762 0.254807 0.235310 0.236018 0.00000 -9.97468 -9.93579 -9.93398 -9.92738 -9.92176 -9.92174 -9.92084 -9.91941 -9.91692 -9.91514 -9.91456 -9.89094 -9.18789 -7.01387 -6.99990 -6.99941 -1.02435 -0.95371 -0.81556 -0.79350 -0.76667 -0.71859 -0.70919 -0.68841 -0.67687 -0.63318 -0.60911 -0.57499 -0.55653 -0.53916 -0.52166 -0.48414 -0.45721 -0.44268 -0.43827 -0.42047 -0.41986 -0.41279 -0.40294 -0.39438 -0.39085 -0.37623 -0.37229 -0.35609 -0.35291 -0.34357 -0.33225 -0.32255 -0.32231 -0.31759 -0.30575 -0.30523 -0.29463 -0.27104 -0.24365 -0.23551 -0.23351 -0.22985 -0.21772 -0.09720 -0.05257 -0.04685 -0.04327 -0.02560 -0.00241 0.06497 0.08702 0.09754 0.09889 0.10606 0.11858 0.12449 0.12905 0.13419 0.13506 0.14341 0.15345 0.16423 0.16731 0.17352 0.17808 0.19754 0.20977 0.21711 0.22969 0.23541 0.24311 0.25466 0.25524 0.25783 0.26829 0.27694 0.28000 0.28907 0.28990 0.31677 0.32563 0.32890 0.33586 0.33796 0.34586 0.35198 0.35416 0.35688 0.36271 0.37600 0.37612 0.38037 0.38472 0.38612 0.39050 0.39421 0.40303 0.41256 0.41496 0.42024 0.42253 0.44496 0.44705 0.45644 0.46073 0.49278 0.49489 0.51136 0.53044 0.53085 0.55103 0.58387 0.59350 0.59693 0.60255 0.61326 0.61636 0.63589 0.67277 0.67865 0.68776 0.71516 0.72147 0.73909 0.74041 0.75294 0.78892 0.82263 0.85409 0.88156 0.89257 0.91151 0.91619 0.93587 0.96374 0.97562 0.98486 1.00268 1.01736 1.01969 1.06844 1.07916 1.09073 1.09402 1.12368 1.13696 1.17066 1.19035 1.21818 1.24022 1.25020 1.31564 1.34482 1.38544 1.45355 1.47497 1.71362 1.74890 5.87279 5.90755 5.93524 8.83832 22.24518 22.29297 22.48742 22.51487 22.55750 22.56632 22.58581 22.62610 22.63617 22.65333 22.67078 22.68912 22.75682 22.77484 41.51851 41.55008 217.74223 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97473 1.00998 1.09005 0.92631 1.79898 1.79961 1.78881 0.22743 0.22796 0.22853 0.87684 0.87910 0.74466 0.88014 0.91721 0.70104 1.13229 0.85937 0.94273 0.89408 0.99626 1.23212 1.21963 0.19669 0.44437 0.39313 1.13251 0.85915 0.97354 0.86751 1.30196 1.03069 1.04899 0.41740 0.35569 0.25142 1.17446 0.81387 0.76093 0.41245 0.91348 0.76329 0.87733 -0.13996 0.12252 -0.05902 1.17432 0.81386 0.74666 0.51456 0.87567 0.83866 0.90034 -0.04245 0.16652 -0.05922 1.17441 0.81395 0.75693 0.56922 0.95782 0.76437 0.87964 0.09190 0.20003 0.11131 1.17440 0.81405 0.75399 0.54030 0.92350 0.79761 0.89129 0.13629 0.23099 0.14136 1.17418 0.81429 0.72482 0.72969 0.94294 0.91865 0.87334 0.21478 0.22412 0.16205 1.17465 0.81372 0.80316 0.27182 0.87359 0.75071 0.81048 0.08770 0.15348 0.10182 1.17440 0.81414 0.75381 0.53189 0.91074 0.79515 0.90630 -0.04296 0.22371 0.16778 1.17445 0.81411 0.76055 0.52220 0.93970 0.76834 0.88487 0.11349 0.18500 0.05265 1.17442 0.81401 0.77267 0.26427 0.74251 0.86620 0.92985 -0.06254 0.10428 -0.12747 1.17445 0.81388 0.73898 0.74308 0.91437 0.84055 0.79174 0.07954 0.20525 0.04028 1.17436 0.81410 0.75452 0.53315 0.92694 0.80301 0.89521 0.00691 0.22866 0.16456 1.17439 0.81410 0.75556 0.51354 0.89726 0.80822 0.91010 -0.00557 0.21084 0.13279 1.17441 0.81414 0.75519 0.53381 0.91331 0.79189 0.90086 0.00665 0.20547 0.12352 1.17441 0.81418 0.75554 0.52866 0.94152 0.79206 0.87395 0.14879 0.18540 0.02215 0.50988 0.20119 0.51611 0.24829 0.50487 0.24754 0.51303 0.27328 0.50495 0.24724 0.51506 0.24893 0.51538 0.25204 0.50514 0.18501 0.51110 0.23175 0.51459 0.25112 0.51452 0.24943 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 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.039232 -0.310673 -0.238849 0.360655 0.071066 -0.319577 -0.403772 -0.778867 0.158881 -0.234956 -0.215362 0.521820 -0.342122 -0.301423 -0.211221 -0.219257 -0.236660 0.288929 0.235607 0.247587 0.213685 0.247811 0.236008 0.232579 0.309843 0.257158 0.234290 0.236051 0.00000 -1.71448222e-01 -4.94314780e-02 -6.08423218e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4358 -0.1256 -0.1546 0.4792 -78.6709 -108.7970 -103.8406 1.1168 -2.9338 2.9570 18.4319 -11.6941 -6.7378 1.1168 -2.9338 2.9570 -17.3205 -56.9945 -58.7317 -14.2514 -14.0304 -20.4161 -21.2273 -12.8864 -21.1485 -3.6580 -4671.7784 -523.8726 -1359.6466 -218.0098 -175.1589 -307.7556 -334.7698 -176.1145 -312.0090 -1063.8261 -1064.5018 -312.4331 -15.4970 -36.5283 -121.8184 0 -1149.6205383 4.118E-9 1.913E-5 13.7036797,-8.6943143,-5.0093654,0.8303354,-2.1812376,2.1984469 C01 [X(C14H11Cl1O2)] -0.1714482 -0.0494315 -0.0608423 @ -0.000011073 0.000006892 0.000033277 0.000018764 0.000018098 0.000030627 -0.000036281 0.000034583 0.000040861 -0.000017774 0.000011672 0.000008587 0.000015867 -0.000026798 -0.000005951 0.000003928 0.000004074 0.000007107 0.000001310 0.000011448 -0.000019056 0.000011046 -0.000033051 0.000044957 0.000012613 -0.000042666 -0.000073504 0.000007151 -0.000001030 0.000012345 -0.000003599 0.000001850 0.000012531 -0.000042218 0.000006686 -0.000008239 0.000027416 -0.000029883 -0.000047918 -0.000004312 0.000000765 -0.000017511 -0.000001746 0.000004354 0.000032968 -0.000000329 -0.000001703 0.000002620 0.000006999 0.000004804 -0.000020599 0.000004660 -0.000005580 0.000005010 0.000000539 0.000000368 0.000006481 0.000009244 0.000020271 -0.000013911 -0.000006247 0.000002879 -0.000000025 -0.000008980 0.000028089 -0.000017484 0.000004197 -0.000006578 0.000010147 -0.000001063 -0.000000537 0.000010554 0.000001886 -0.000000231 -0.000003005 0.000002502 -0.000007684 -0.000005431 0.000001760 0.000003596 -0.000011421 0.000003742 -0.000004687 -0.000014017 235.6015999999999 AuxInfo=1/0/N:8,11,10,17,16,7,6,15,14,4,5,13,12,9,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s1s12;s12;s13;s14;s15s16;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000230951 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:8,11,10,17,16,7,6,15,14,4,5,13,12,9,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s1s12;s12;s13;s14;s15s16;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8787.inp" -scrdir="/scratch/" chk=000230951-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 000230951 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000301 0.000054 0.042389 0.011148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.326083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.9525169538 200 464 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,17,16,7,6,15,14,4,5,13,12,9,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s1s12;s12;s13;s14;s15s16;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928748 0.000000 5.262888 2.352387 0.000000 6.198413 3.732761 2.978727 0.000000 4.764520 2.385509 2.456823 1.436301 0.000000 4.141013 2.678991 3.701021 2.480663 1.425277 0.000000 6.911030 4.821038 4.389407 1.418749 2.440960 2.808626 0.000000 7.210243 4.440034 2.813041 1.517214 2.607034 3.899122 2.524685 0.000000 4.310759 1.423969 1.252613 2.536497 1.488410 2.517517 3.814130 3.033303 0.000000 5.184774 4.083463 4.910116 2.869563 2.462880 1.406148 2.445477 4.385391 3.815356 0.000000 6.501991 4.974146 5.185603 2.475955 2.832570 2.435372 1.411142 3.842600 4.320771 1.414005 0.000000 2.809256 1.410803 2.932217 5.024053 3.751577 4.063015 6.192138 5.503163 2.524360 5.458466 6.384782 0.000000 1.819053 2.382999 4.327181 6.110292 4.730200 4.651323 7.131667 6.776713 3.745190 5.953087 7.080379 1.419374 0.000000 4.125072 2.523389 2.881622 5.583484 4.532675 5.168172 6.897070 5.688842 3.083782 6.572878 7.326702 1.418110 2.445439 0.000000 2.782991 3.697102 5.341926 7.423741 6.077269 6.056168 8.499414 7.966202 4.972208 7.354823 8.483818 2.463060 1.405158 2.840034 0.000000 4.621637 3.780656 4.250829 6.996037 5.922517 6.459281 8.304142 7.063770 4.490034 7.864088 8.690859 2.445153 2.802636 1.412621 2.443457 0.000000 4.103296 4.243139 5.310193 7.807983 6.582902 6.841343 9.020422 8.090851 5.273455 8.210281 9.207914 2.837980 2.433646 2.458251 1.413953 1.411756 0.000000 3.077010 2.258963 3.956081 3.460898 2.172102 1.092625 3.901127 4.775107 2.703516 2.174822 3.431192 3.486042 3.798011 4.762243 5.193251 5.931125 6.118063 0.000000 8.000132 5.816073 5.077221 2.167116 3.433628 3.904619 1.096014 2.692262 4.697946 3.435466 2.171162 7.154961 8.160108 7.749997 9.510672 9.162611 9.960594 4.997137 0.000000 7.240052 4.410177 2.569092 2.181433 2.945293 4.282427 3.267035 1.104300 3.026850 4.917874 4.505989 5.327821 6.646063 5.362062 7.758318 6.690626 7.777381 5.045898 3.466028 0.000000 8.213843 5.506126 3.901505 2.162219 3.499850 4.641916 2.585285 1.103464 4.115191 4.844959 3.996222 6.601649 7.860015 6.782012 9.064319 8.148119 9.191717 5.612741 2.280153 1.795140 0.000000 7.211743 4.385529 2.548916 2.181603 2.934910 4.275423 3.276787 1.103973 3.006190 4.918289 4.513425 5.300604 6.617222 5.336521 7.728937 6.664606 7.749243 5.035076 3.481729 1.756989 1.795880 0.000000 5.176211 4.694933 5.852281 3.964448 3.453586 2.172101 3.441085 5.480168 4.688683 1.094887 2.184081 5.987238 6.247066 7.218281 7.616279 8.430309 8.612055 2.508730 4.343453 5.994730 5.915463 5.995079 0.000000 7.366350 6.037562 6.264075 3.460729 3.928376 3.431564 2.174973 4.699654 5.416622 2.182304 1.095860 7.445901 8.078115 8.415937 9.483248 9.773665 10.256719 4.343076 2.495251 5.388664 4.650479 5.399522 2.522261 0.000000 4.980316 2.792963 2.187738 5.116743 4.296253 5.202878 6.501296 4.963569 2.810916 6.571279 7.127981 2.171190 3.431741 1.089808 3.929812 2.185411 3.449724 5.022488 7.249597 4.572487 6.025982 4.550072 7.347349 8.223398 0.000000 2.893159 4.548155 6.368362 8.273221 6.883422 6.679768 9.262959 8.921033 5.897079 7.895399 9.113133 3.447281 2.165156 3.933779 1.093868 3.442499 2.189042 5.722157 10.305403 8.744863 10.010660 8.714894 8.019106 10.063588 5.023508 0.000000 5.716557 4.678972 4.692978 7.593525 6.651329 7.333447 8.955415 7.457978 5.174129 8.738253 9.467401 3.431830 3.897542 2.165389 3.437487 1.094923 2.177758 6.892808 9.741294 7.012357 8.505915 6.988536 9.369771 10.560211 2.505547 4.352820 0.000000 4.957159 5.336991 6.330466 8.891222 7.676305 7.923731 10.112843 9.129616 6.355054 9.284882 10.298645 3.932497 3.424377 3.451074 2.174182 2.183514 1.094520 7.174472 11.047414 8.785867 10.226823 8.757788 9.655749 11.344039 4.357754 2.519380 2.519399 0.000000 C14H11ClO2 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 0 0 235.6015999999999 AuxInfo=1/0/N:8,11,10,17,16,7,6,15,14,4,5,13,12,9,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:28ClOO1C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s7s10;s2;s1s12;s12;s13;s14;s15s16;s6;s7;s8;s8;s8;s10;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8269215 0.2439086 0.1885734 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= 42005 LenC2= 7275 LenP2D= 23672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.09D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1149.30429691165 -1149.20008313273 0.104213778920 -1149.48000326775 -0.279920135021 -1149.43203599221 0.047967275543 -1149.58171965148 -0.149683659273 -1149.61880570330 -0.037086051816 -1149.62010446595 -0.001298762650 -1149.62040286358 -0.000298397636 -1149.62042590487 -0.000023041283 -1149.62057658896 -0.000150684096 -1149.62057500996 0.000001578999 -1149.62057741248 -0.000002402512 -1149.62057741385 -0.000000001377 -1149.62057745105 -0.000000037197 -1149.62057746329 -0.000000012240 -1149.62057746408 -0.000000000786 -1149.62057746410 -0.000000000021 -1149.62057746411 -0.000000000017 -1149.62057746 18 1.144877712760e+03 -5.099598940259e+03 1.605148133081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 5.32D+02 1.22D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 1.53D+02 2.25D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 9.19D-01 1.58D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 7.21D-04 2.73D-03. 70 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 1.81D-07 3.62D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 2.00D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 2.61D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.759 17.231 193.112 0.153 -0.053 66.997 434.386 31.587 426.548 0.376 -0.073 100.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.500S Wed Jan 3 23:42:06 2018 -100.70905 -18.82503 -18.77249 -10.04569 -9.99183 -9.97468 -9.93579 -9.93398 -9.92739 -9.92176 -9.92175 -9.92084 -9.91942 -9.91692 -9.91515 -9.91456 -9.89095 -9.18790 -7.01388 -6.99990 -6.99942 -1.02435 -0.95372 -0.81556 -0.79351 -0.76667 -0.71859 -0.70919 -0.68841 -0.67688 -0.63318 -0.60911 -0.57499 -0.55653 -0.53916 -0.52167 -0.48415 -0.45721 -0.44268 -0.43827 -0.42047 -0.41986 -0.41279 -0.40294 -0.39438 -0.39085 -0.37623 -0.37229 -0.35609 -0.35292 -0.34358 -0.33225 -0.32256 -0.32231 -0.31759 -0.30575 -0.30523 -0.29463 -0.27106 -0.24364 -0.23552 -0.23351 -0.22985 -0.21772 -0.09720 -0.05257 -0.04686 -0.04328 -0.02562 -0.00241 0.06496 0.08702 0.09752 0.09888 0.10604 0.11857 0.12448 0.12904 0.13418 0.13506 0.14341 0.15344 0.16423 0.16729 0.17350 0.17805 0.19753 0.20974 0.21711 0.22968 0.23537 0.24309 0.25465 0.25521 0.25778 0.26829 0.27691 0.27996 0.28902 0.28986 0.31677 0.32563 0.32890 0.33584 0.33798 0.34583 0.35195 0.35415 0.35690 0.36269 0.37599 0.37609 0.38035 0.38472 0.38610 0.39052 0.39420 0.40305 0.41252 0.41497 0.42023 0.42251 0.44493 0.44702 0.45644 0.46072 0.49277 0.49486 0.51134 0.53041 0.53084 0.55101 0.58387 0.59351 0.59691 0.60253 0.61325 0.61638 0.63592 0.67276 0.67867 0.68776 0.71517 0.72147 0.73909 0.74036 0.75293 0.78895 0.82260 0.85408 0.88155 0.89257 0.91152 0.91620 0.93586 0.96373 0.97562 0.98484 1.00269 1.01735 1.01969 1.06838 1.07917 1.09073 1.09397 1.12365 1.13693 1.17061 1.19032 1.21817 1.24020 1.25018 1.31562 1.34483 1.38544 1.45354 1.47496 1.71361 1.74887 5.87279 5.90753 5.93517 8.83832 22.24518 22.29297 22.48742 22.51487 22.55749 22.56632 22.58580 22.62609 22.63617 22.65332 22.67078 22.68912 22.75682 22.77484 41.51851 41.55008 217.74223 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 27 28 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.039203 -0.310628 -0.238849 0.360584 0.070953 -0.319534 -0.403799 -0.778834 0.158926 -0.235017 -0.215329 0.521730 -0.342093 -0.301352 -0.211292 -0.219208 -0.236712 0.288933 0.235640 0.247588 0.213704 0.247830 0.236055 0.232568 0.309813 0.257169 0.234271 0.236087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C C C C C C C C -0.039203 -0.310628 -0.238849 0.360584 0.070953 -0.030601 -0.168159 -0.069713 0.158926 0.001038 0.017239 0.521730 -0.342093 0.008462 0.045877 0.015063 -0.000625 0.00000 1.80943332e-01 -5.17262961e-02 -3.87311378e-03 2.55758730e+02 1.72306591e+01 1.93112077e+02 1.52527900e-01 -5.29240550e-02 6.69967036e+01 -3.9031 -2.8288 0.0013 0.0026 0.0028 2.2857 14.8226 33.2317 50.7680 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 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|A|A|A|A|A|A 14.2942 33.2021 50.7633 72.9549 125.8839 155.7035 170.0990 185.4885 211.6807 225.9540 273.8778 296.8142 361.5477 390.8542 417.9111 430.6686 439.7947 455.7896 488.3698 537.6714 553.2383 574.3813 655.5269 671.8750 672.9662 714.4945 736.5467 757.6555 761.7746 774.9290 790.1778 841.5546 868.9242 885.7073 949.7666 975.9071 988.9774 991.0104 996.0102 1005.9936 1017.0571 1042.2664 1043.7478 1052.8227 1128.0413 1132.9979 1169.4236 1179.9111 1199.3036 1211.0894 1229.3567 1261.2562 1288.4722 1370.6366 1374.3137 1404.7288 1425.8514 1427.3868 1456.0693 1456.4193 1468.4930 1477.0808 1571.5065 1574.1003 1598.6356 1608.2937 1627.8790 2991.6255 3075.5602 3092.3374 3125.9655 3142.4373 3142.8921 3159.5873 3160.1496 3176.5692 3182.6207 3211.0907 5.6048 5.7125 6.8631 7.1322 4.1233 5.0779 7.6381 1.0981 6.2272 3.2014 5.5584 6.0930 6.9987 8.9540 3.9335 3.2854 3.3584 6.1410 3.2089 3.9514 6.1273 7.5728 6.8136 6.7912 4.8625 4.5322 1.8979 9.4126 1.2189 5.4899 1.8771 5.9977 1.3394 1.3023 1.3546 1.3819 1.3092 3.6875 2.0224 1.3485 6.9924 2.1058 1.5841 2.2224 1.5940 1.7643 1.1489 1.0809 2.9435 2.8417 3.0020 1.4509 1.4376 8.8396 5.7945 1.2922 2.0235 2.0754 1.0598 2.4449 1.2310 2.4272 6.4592 6.6659 7.2430 6.1511 9.9698 1.0365 1.0959 1.1013 1.0867 1.0912 1.0866 1.0924 1.0967 1.0988 1.0966 1.0944 0.0007 0.0037 0.0104 0.0224 0.0385 0.0725 0.1302 0.0223 0.1644 0.0963 0.2456 0.3163 0.5390 0.8059 0.4048 0.3590 0.3827 0.7517 0.4509 0.6730 1.1049 1.4720 1.7251 1.8062 1.2975 1.3632 0.6066 3.1835 0.4168 1.9424 0.6905 2.5027 0.5958 0.6019 0.7200 0.7754 0.7545 2.1337 1.1821 0.8040 4.2616 1.3478 1.0167 1.4514 1.1950 1.3344 0.9257 0.8867 2.4945 2.4557 2.6731 1.3598 1.4062 9.7842 6.4482 1.5024 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