Gaussian 09 GINC-KIMIK2028 CBGUSER 000238009 EM64L-G09RevD.01 5-Feb-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 265.60769999999985 0 1 AuxInfo=1/0/N:12,15,10,11,16,17,13,14,19,8,6,7,9,18,1,5,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s13;s14;s3s4s7;s1s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18868.inp" -scrdir="/scratch/" chk=000238009.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 000238009 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 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 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 R30 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 9 18 29 18 8 9 20 7 9 10 11 18 13 14 12 21 15 22 15 23 16 24 17 25 26 19 27 19 28 1.8301 1.2758 1.3917 0.9959 1.2646 1.4209 1.3824 1.0361 1.4398 1.5328 1.4211 1.4253 1.4911 1.4229 1.4235 1.408 1.0934 1.4058 1.093 1.4121 1.095 1.4117 1.0907 1.4083 1.0962 1.0947 1.4064 1.0938 1.4085 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 9 7 7 9 6 6 11 5 5 13 2 2 5 6 6 12 7 7 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 19 14 14 19 3 3 4 1 1 16 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 9 20 20 9 10 10 11 18 18 13 14 14 5 6 6 12 21 21 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 19 27 27 19 28 28 4 7 7 16 17 17 109.0497 127.9027 115.5263 116.237 130.2119 117.4035 112.086 119.6066 125.4055 114.9693 123.9585 116.6319 119.4059 123.424 118.1075 118.4384 122.4036 117.0669 120.5019 121.4925 118.3965 120.1102 119.8063 119.7884 120.3961 119.8093 119.432 120.757 120.7744 119.8273 119.3979 119.2181 120.0342 120.7463 119.6361 120.0018 120.3621 118.7695 120.5837 120.6467 119.7502 112.8479 127.3896 119.3415 119.0541 121.6044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 29 29 9 9 20 20 8 8 20 20 9 9 10 10 7 7 10 10 7 7 9 9 6 6 18 18 6 6 11 11 5 5 14 14 5 5 13 13 6 6 21 21 7 7 22 22 10 10 23 23 8 8 24 24 8 8 25 25 13 13 27 27 14 14 28 28 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 4 7 13 14 13 14 2 6 2 6 11 18 11 18 2 5 2 5 12 21 12 21 15 22 15 22 3 4 3 4 16 24 16 24 17 25 17 25 15 23 15 23 12 26 12 26 11 26 11 26 19 27 19 27 19 28 19 28 1 17 1 17 1 16 1 16 1.6461 -177.168 4.3408 -176.3608 177.3983 -3.3033 -1.072 -179.0368 -174.0874 7.9478 -172.0301 9.6178 1.1305 -177.2216 143.9024 -38.0234 -29.5461 148.5282 1.3108 -176.7868 175.6785 -2.4191 -2.6655 177.6709 175.8529 -3.8108 -150.1454 31.1505 31.4351 -147.269 179.0858 -1.3903 -0.1943 179.3296 -179.1225 1.1164 0.2095 -179.5515 -2.2804 178.8153 175.7534 -3.1508 1.7184 -178.7164 -178.6236 0.9416 0.733 -178.8291 179.6305 0.0685 0.0102 179.9922 -179.5073 0.4747 -0.0381 -179.9662 179.724 -0.2041 -179.9014 0.1666 0.1166 -179.8154 179.9157 -0.1521 -0.1563 179.7759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8140 LenP2D= 26450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.42D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.01029 0.01261 0.01354 0.01469 0.01670 0.01680 0.01782 0.01796 0.01808 0.01845 0.01865 0.01882 0.01884 0.01899 0.01927 0.01942 0.01957 0.01966 0.01977 0.01979 0.01982 0.01992 0.04687 0.05735 0.08109 0.15193 0.15965 0.15997 0.15999 0.16000 0.16000 0.16000 0.16006 0.16014 0.16202 0.21887 0.21993 0.22039 0.22578 0.22969 0.23545 0.24033 0.24219 0.24583 0.24955 0.24974 0.25000 0.25282 0.26453 0.29836 0.33091 0.34101 0.34240 0.34275 0.34373 0.34407 0.34435 0.34478 0.34582 0.37077 0.37554 0.39150 0.39618 0.40363 0.41496 0.41790 0.42511 0.42845 0.43418 0.43550 0.43964 0.44308 0.44368 0.46106 0.47343 0.48354 0.56276 0.73798 0.76899 2.17611 RFO step: Lambda=-3.98959830D-07. 1 2 0.00077762 0.00000063 0.00000053 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 R28 R29 R30 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 D66 3.45114 2.41175 2.63288 1.88054 2.39281 2.68326 2.60625 1.96685 2.73153 2.91143 2.68833 2.69923 2.81513 2.68872 2.69163 2.65816 2.06694 2.65339 2.06400 2.66792 2.06943 2.66759 2.06103 2.66026 2.07144 2.06851 2.65837 2.06718 2.66298 2.06657 1.89609 2.22585 2.02023 2.03557 2.30024 2.04221 1.93912 2.08175 2.19850 2.00280 2.16881 2.03158 2.08279 2.14588 2.06246 2.07427 2.14587 2.02974 2.10729 2.12948 2.06048 2.09320 2.08947 2.08957 2.10410 2.09129 2.08347 2.10843 2.10852 2.09050 2.08417 2.07719 2.09541 2.11058 2.08968 2.09352 2.09998 2.07401 2.10438 2.10480 2.07005 1.97678 2.23597 2.08441 2.07870 2.12008 0.01101 -3.10303 0.01884 -3.12616 3.09851 -0.04649 -0.01452 -3.11895 -3.09372 0.08504 -3.06044 0.09973 0.01386 -3.10914 2.80834 -0.36863 -0.26900 2.83722 0.01054 -3.10561 3.09838 -0.01777 -0.02800 3.12023 3.09703 -0.03792 -2.84084 0.33149 0.31860 -2.79226 3.13648 -0.00725 -0.00162 3.13784 -3.13682 0.00682 0.00155 -3.13801 -0.02175 3.12937 3.09330 -0.03877 0.01704 -3.12864 -3.13132 0.00619 0.00766 -3.12982 3.13965 0.00217 0.00058 3.14133 -3.13885 0.00190 -0.00043 -3.14142 3.13913 -0.00186 -3.14155 0.00056 0.00089 -3.14018 3.14147 -0.00064 -0.00073 3.14035 0.00000 0.00000 -0.00001 0.00003 -0.00008 0.00000 -0.00009 0.00004 0.00017 0.00008 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00004 0.00000 0.00024 -0.00008 -0.00016 -0.00004 0.00029 -0.00025 -0.00001 0.00000 0.00001 -0.00012 -0.00005 0.00017 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00007 0.00022 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00005 0.00001 0.00001 -0.00001 -0.00010 0.00010 -0.00013 -0.00009 -0.00011 -0.00008 0.00018 -0.00008 0.00016 -0.00010 -0.00012 -0.00013 0.00004 0.00003 0.00033 0.00057 0.00018 0.00042 -0.00004 -0.00004 0.00008 0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00038 -0.00016 -0.00039 -0.00017 0.00004 0.00007 0.00001 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00001 0.00004 0.00008 -0.00006 -0.00004 -0.00014 0.00001 -0.00001 -0.00011 0.00006 0.00000 -0.00011 -0.00002 -0.00005 0.00005 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00006 0.00003 0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 0.00011 -0.00015 0.00028 -0.00013 -0.00017 -0.00003 0.00025 0.00003 0.00009 -0.00012 -0.00018 0.00010 0.00007 -0.00007 0.00013 -0.00008 -0.00002 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00014 0.00004 0.00010 -0.00007 0.00001 0.00006 -0.00022 -0.00008 0.00029 -0.00007 -0.00010 0.00017 0.00020 0.00085 0.00159 0.00181 0.00168 0.00190 -0.00082 -0.00038 -0.00092 -0.00048 -0.00008 0.00025 0.00088 0.00121 -0.00069 -0.00111 -0.00160 -0.00202 -0.00066 -0.00015 0.00010 0.00060 -0.00057 -0.00035 -0.00086 -0.00064 0.00126 0.00199 0.00158 0.00230 0.00022 0.00024 0.00000 0.00002 -0.00016 -0.00001 0.00004 0.00019 0.00007 0.00005 -0.00045 -0.00047 -0.00003 0.00019 -0.00026 -0.00003 0.00029 0.00006 0.00030 0.00008 -0.00007 0.00006 -0.00010 0.00003 0.00000 0.00003 -0.00015 -0.00012 0.00015 0.00011 0.00002 -0.00002 -0.00011 -0.00008 -0.00014 -0.00011 0.00006 -0.00002 0.00002 0.00008 -0.00007 -0.00002 -0.00013 0.00003 0.00001 -0.00010 0.00007 0.00002 -0.00009 -0.00001 -0.00005 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00002 0.00006 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 0.00014 -0.00013 0.00029 -0.00015 -0.00014 -0.00004 0.00023 0.00001 0.00013 -0.00015 -0.00014 0.00007 0.00007 -0.00006 0.00012 -0.00007 -0.00002 0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00014 0.00004 0.00009 -0.00006 0.00001 0.00005 -0.00026 -0.00010 0.00034 -0.00006 -0.00009 0.00015 0.00011 0.00094 0.00146 0.00171 0.00157 0.00182 -0.00064 -0.00046 -0.00076 -0.00058 -0.00019 0.00012 0.00092 0.00124 -0.00036 -0.00054 -0.00142 -0.00160 -0.00070 -0.00019 0.00018 0.00069 -0.00058 -0.00035 -0.00086 -0.00063 0.00088 0.00183 0.00119 0.00213 0.00026 0.00031 0.00000 0.00006 -0.00020 -0.00005 0.00003 0.00018 0.00008 0.00004 -0.00045 -0.00049 -0.00006 0.00018 -0.00029 -0.00005 0.00031 0.00007 0.00035 0.00011 -0.00007 0.00006 -0.00013 0.00000 0.00000 0.00002 -0.00015 -0.00013 0.00015 0.00011 0.00002 -0.00002 -0.00012 -0.00008 -0.00014 -0.00010 3.45120 2.41173 2.63291 1.88062 2.39274 2.68324 2.60612 1.96688 2.73154 2.91133 2.68839 2.69925 2.81504 2.68871 2.69158 2.65821 2.06690 2.65338 2.06403 2.66790 2.06943 2.66766 2.06105 2.66032 2.07145 2.06851 2.65833 2.06714 2.66297 2.06655 1.89623 2.22572 2.02052 2.03542 2.30010 2.04218 1.93934 2.08177 2.19863 2.00265 2.16868 2.03164 2.08286 2.14582 2.06259 2.07420 2.14585 2.02980 2.10724 2.12950 2.06047 2.09319 2.08951 2.08956 2.10408 2.09131 2.08345 2.10842 2.10847 2.09051 2.08421 2.07715 2.09541 2.11062 2.08955 2.09356 2.10008 2.07395 2.10439 2.10485 2.06979 1.97667 2.23631 2.08435 2.07860 2.12023 0.01112 -3.10209 0.02031 -3.12444 3.10008 -0.04467 -0.01516 -3.11940 -3.09448 0.08446 -3.06064 0.09986 0.01479 -3.10791 2.80798 -0.36917 -0.27042 2.83562 0.00984 -3.10580 3.09856 -0.01708 -0.02858 3.11989 3.09617 -0.03855 -2.83996 0.33331 0.31978 -2.79012 3.13674 -0.00693 -0.00161 3.13790 -3.13702 0.00676 0.00158 -3.13782 -0.02166 3.12941 3.09285 -0.03926 0.01698 -3.12845 -3.13161 0.00614 0.00797 -3.12975 3.13999 0.00228 0.00051 3.14139 -3.13898 0.00190 -0.00042 -3.14139 3.13899 -0.00198 -3.14139 0.00068 0.00091 -3.14020 3.14135 -0.00072 -0.00087 3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000056 0.004539 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.523121e-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 R30 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 9 18 29 18 8 9 20 7 9 10 11 18 13 14 12 21 15 22 15 23 16 24 17 25 26 19 27 19 28 1.8263 1.2762 1.3933 0.9951 1.2662 1.4199 1.3792 1.0408 1.4455 1.5407 1.4226 1.4284 1.4897 1.4228 1.4243 1.4066 1.0938 1.4041 1.0922 1.4118 1.0951 1.4116 1.0906 1.4077 1.0962 1.0946 1.4067 1.0939 1.4092 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 18 8 8 9 7 7 9 6 6 11 5 5 13 2 2 5 6 6 12 7 7 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 19 14 14 19 3 3 4 1 1 16 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 9 20 20 9 10 10 11 18 18 13 14 14 5 6 6 12 21 21 15 22 22 15 23 23 16 24 24 17 25 25 12 26 26 19 27 27 19 28 28 4 7 7 16 17 17 108.6378 127.5319 115.7505 116.6298 131.7942 117.0101 111.1033 119.2757 125.9649 114.7518 124.2638 116.4007 119.3352 122.9496 118.1705 118.8469 122.9493 116.2955 120.739 122.0102 118.0571 119.9316 119.7177 119.7237 120.5563 119.8222 119.3738 120.8039 120.8091 119.7768 119.414 119.014 120.0583 120.9273 119.7301 119.9497 120.3202 118.8317 120.5719 120.5964 118.6051 113.2609 128.1117 119.4279 119.1005 121.4716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 29 29 9 9 20 20 8 8 20 20 9 9 10 10 7 7 10 10 7 7 9 9 6 6 18 18 6 6 11 11 5 5 14 14 5 5 13 13 6 6 21 21 7 7 22 22 10 10 23 23 8 8 24 24 8 8 25 25 13 13 27 27 14 14 28 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 18 18 8 8 8 8 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 4 7 13 14 13 14 2 6 2 6 11 18 11 18 2 5 2 5 12 21 12 21 15 22 15 22 3 4 3 4 16 24 16 24 17 25 17 25 15 23 15 23 12 26 12 26 11 26 11 26 19 27 19 27 19 28 19 28 1 17 1 17 1 16 1 0.631 -177.7907 1.0796 -179.1156 177.5317 -2.6635 -0.8317 -178.7024 -177.2569 4.8724 -175.3505 5.7143 0.7944 -178.1409 160.9061 -21.1208 -15.4126 162.5605 0.6038 -177.9382 177.5238 -1.0181 -1.6044 178.776 177.4466 -2.1729 -162.7684 18.9928 18.2543 -159.9845 179.7069 -0.4153 -0.0926 179.7853 -179.7263 0.3905 0.0887 -179.7945 -1.2462 179.2996 177.233 -2.2212 0.9761 -179.2577 -179.4114 0.3549 0.4388 -179.3253 179.8885 0.1243 0.0333 179.9851 -179.8427 0.1091 -0.0244 -179.9899 179.8592 -0.1063 -179.9975 0.0323 0.0509 -179.9193 179.9929 -0.0368 -0.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.60769999999985 AuxInfo=1/0/N:12,15,10,11,16,17,13,14,19,8,6,7,9,18,1,5,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s13;s14;s3s4s7;s1s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003073 0.000000 9.884589 5.599458 0.000000 7.847265 4.562012 2.298426 0.000000 6.062964 2.341336 4.535363 2.736371 0.000000 8.494699 2.412416 3.720881 3.152216 2.505733 0.000000 9.224758 3.722831 2.402490 2.472413 3.212389 1.439804 0.000000 4.644623 2.958718 5.681870 3.721552 1.420947 3.873960 4.612423 0.000000 7.046194 1.275816 4.536918 3.337988 1.382432 1.532781 2.696679 2.518672 0.000000 9.399760 2.746159 4.806353 4.524119 3.656581 1.421141 2.444624 4.908797 2.450945 0.000000 10.642906 4.813257 2.723993 3.612020 4.606788 2.476306 1.425270 6.018388 3.949397 2.798233 0.000000 10.780257 4.119604 4.980564 5.223687 4.918692 2.479246 2.839885 6.238107 3.790920 1.408000 2.430674 0.000000 4.119879 2.884938 6.828065 5.043716 2.510451 4.589714 5.575089 1.422863 3.067512 5.360145 6.936094 6.759653 0.000000 4.109008 4.358819 5.962601 3.796287 2.420472 4.898412 5.345965 1.423463 3.746664 6.057990 6.747971 7.307939 2.457580 0.000000 11.351987 4.987574 4.112933 4.857105 5.310634 2.871997 2.469983 6.714635 4.386509 2.439903 1.405752 1.412111 7.450995 7.611507 0.000000 2.801746 4.246157 7.994187 6.111339 3.780672 5.989775 6.921364 2.452465 4.474071 6.761473 8.303835 8.163474 1.411720 2.823604 8.855600 0.000000 2.799436 5.360592 7.269922 5.133044 3.726216 6.230916 6.739207 2.461886 4.967213 7.327850 8.147607 8.623079 2.842796 1.408281 8.990972 2.457303 0.000000 8.823176 4.463365 1.391718 1.264603 3.227279 2.604658 1.491139 4.450806 3.299669 3.857558 2.459510 4.324085 5.627006 4.825556 3.778271 6.834659 6.193106 0.000000 1.830084 5.293488 8.170980 6.133097 4.233213 6.670152 7.402381 2.814541 5.237977 7.608568 8.818066 8.978342 2.436112 2.424168 9.523996 1.406439 1.408532 7.058449 0.000000 6.531307 3.230193 3.839162 1.804856 1.036085 2.608860 2.848974 2.088396 2.061796 3.915635 4.230237 4.997755 3.399844 2.528910 5.130758 4.540733 3.935415 2.517828 4.734492 0.000000 9.095133 2.351433 5.773218 5.252850 3.809487 2.151597 3.424993 4.851563 2.535154 1.093423 3.890233 2.177356 5.026540 6.121528 3.434100 6.381359 7.276236 4.744949 7.366073 4.311444 0.000000 11.270954 5.780002 2.334811 3.786233 5.334900 3.457297 2.169702 6.715166 4.849182 3.890844 1.092960 3.424908 7.731547 7.288907 2.170771 9.060680 8.686107 2.605031 9.465257 4.805301 4.982276 0.000000 11.499899 4.730852 6.041752 6.303110 5.809360 3.462102 3.934784 7.062648 4.618895 2.171033 3.427805 1.095001 7.447430 8.193417 2.181244 8.829774 9.467334 5.418598 9.728886 5.975141 2.507534 4.337565 0.000000 4.982860 2.176797 6.952789 5.409156 2.762138 4.295399 5.453779 2.176978 2.789722 4.833176 6.725658 6.235163 1.090665 3.443730 7.067452 2.181127 3.933393 5.765798 3.430195 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0.000000 9.778449 6.217577 0.995874 2.349685 4.873248 4.503191 3.260175 5.860102 5.120287 5.686000 3.681460 5.937986 7.074597 5.912943 5.080716 8.127955 7.141072 1.957901 8.142974 4.081701 6.615030 3.218439 7.008181 7.334084 5.212543 5.673929 9.080324 7.466673 0.000000 0.8579547 0.1413725 0.1239516 -10.07296 -10.01850 -9.96319 -9.96236 -9.96175 -9.95664 -9.93913 -9.93656 -9.93577 -9.93005 -9.92192 -9.92012 -9.91843 -9.91017 -9.17656 -7.00227 -6.98861 -6.98831 -1.05053 -0.96654 -0.95787 -0.86729 -0.81275 -0.80316 -0.75524 -0.72908 -0.71596 -0.69070 -0.67307 -0.63454 -0.59556 -0.57564 -0.57312 -0.55552 -0.52224 -0.51460 -0.49349 -0.47171 -0.44834 -0.44526 -0.43635 -0.42869 -0.41755 -0.41344 -0.40415 -0.39650 -0.39141 -0.38717 -0.37101 -0.36234 -0.35802 -0.34365 -0.34118 -0.33845 -0.33080 -0.32046 -0.30566 -0.29993 -0.27187 -0.26415 -0.25885 -0.25811 -0.25303 -0.23780 -0.21389 -0.19773 -0.11747 -0.08194 -0.04837 -0.04622 -0.03456 -0.01125 -0.00038 0.01658 0.07344 0.08324 0.09541 0.09731 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AuxInfo=1/0/N:12,15,10,11,16,17,13,14,19,8,6,7,9,18,1,5,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s13;s14;s3s4s7;s1s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.980644 0.000000 9.980112 5.855075 0.000000 7.784683 4.576875 2.287741 0.000000 6.060162 2.333582 4.553648 2.650384 0.000000 8.498644 2.420530 3.770026 3.145181 2.515171 0.000000 9.227325 3.790645 2.408263 2.480110 3.199541 1.445462 0.000000 4.643121 2.938900 5.745732 3.650574 1.419922 3.879766 4.610410 0.000000 7.038004 1.276243 4.672020 3.318900 1.379170 1.540662 2.726052 2.510839 0.000000 9.418633 2.683152 4.829742 4.533689 3.697162 1.422602 2.445588 4.935200 2.444528 0.000000 10.649973 4.864719 2.669509 3.651883 4.605974 2.479695 1.428371 6.023010 3.972166 2.790162 0.000000 10.801371 4.073512 4.967436 5.258794 4.959578 2.485800 2.846180 6.266478 3.790772 1.406639 2.426453 0.000000 4.117876 2.863351 6.987055 5.003832 2.513047 4.594662 5.595897 1.422807 3.062341 5.359954 6.953914 6.759929 0.000000 4.106234 4.341480 5.935177 3.694740 2.417336 4.906270 5.325744 1.424348 3.739818 6.105335 6.742987 7.360248 2.457408 0.000000 11.369171 4.995788 4.063538 4.904382 5.335255 2.880559 2.477496 6.734798 4.400872 2.437365 1.404113 1.411803 7.462062 7.641152 0.000000 2.799768 4.225308 8.152428 6.067563 3.781863 5.994767 6.940103 2.452496 4.468700 6.764144 8.320972 8.166227 1.411628 2.822688 8.867531 0.000000 2.797196 5.341270 7.271978 5.045376 3.723595 6.237985 6.724994 2.462619 4.960172 7.369294 8.145519 8.669479 2.842599 1.407749 9.018338 2.456553 0.000000 8.835007 4.578012 1.393262 1.266219 3.199222 2.614918 1.489701 4.449845 3.349675 3.861939 2.457897 4.328530 5.675270 4.777649 3.779643 6.879674 6.161574 0.000000 1.826262 5.274390 8.262063 6.071125 4.234261 6.677979 7.407382 2.816859 5.233305 7.632631 8.827977 9.004695 2.437459 2.425055 9.545384 1.406746 1.409190 7.070768 0.000000 6.530772 3.233253 3.726929 1.650931 1.040811 2.624438 2.808142 2.093705 2.066931 3.982418 4.217256 5.067311 3.407329 2.528692 5.167619 4.545933 3.934858 2.406616 4.738496 0.000000 9.106502 2.205790 5.813277 5.244372 3.849811 2.144474 3.422867 4.872861 2.503961 1.093776 3.883201 2.178938 5.006846 6.172852 3.434399 6.366584 7.319744 4.746892 7.383105 4.384880 0.000000 11.272974 5.854420 2.225268 3.828054 5.320292 3.459145 2.168127 6.711509 4.876492 3.882250 1.092221 3.419727 7.754388 7.263011 2.166775 9.082211 8.666298 2.595496 9.469216 4.762212 4.975034 0.000000 11.522621 4.650005 6.026228 6.341190 5.857632 3.466502 3.941128 7.094813 4.609222 2.169193 3.425356 1.095098 7.437864 8.260450 2.182754 8.823544 9.526724 5.423298 9.757435 6.061569 2.508959 4.334613 0.000000 4.981285 2.155439 7.168587 5.390459 2.766217 4.298249 5.490078 2.176283 2.786261 4.807249 6.752077 6.209594 1.090648 3.443486 7.069631 2.181527 3.933203 5.844603 3.431553 3.786608 4.283254 7.648531 6.774495 0.000000 4.964908 4.852361 5.234501 2.992970 2.619767 4.876197 4.998595 2.186573 3.996516 6.188931 6.368178 7.323843 3.451135 1.096161 7.405965 3.918846 2.167724 4.197123 3.418683 2.270700 6.440655 6.746810 8.296346 4.349471 0.000000 12.460612 6.049508 4.653902 5.807127 6.419831 3.975127 3.464219 7.823780 5.493845 3.435983 2.170106 2.186283 8.554635 8.702928 1.094607 9.960889 10.087743 4.627198 10.636211 6.209009 4.350442 2.497370 2.531110 8.144469 8.423206 0.000000 2.928496 4.671696 9.106135 7.079564 4.680647 6.701309 7.759542 3.444708 5.161331 7.309880 9.101908 8.715148 2.175121 3.916564 9.533923 1.093903 3.444909 7.821491 2.174689 5.524593 6.772725 9.919860 9.274541 2.516295 5.012715 10.618448 0.000000 2.928062 6.378327 7.671319 5.476494 4.594751 7.080203 7.413750 3.455677 5.899738 8.277497 8.813411 9.533298 3.936163 2.178005 9.777726 3.446123 1.093583 6.675854 2.179565 4.618167 8.300823 9.234906 10.429824 5.026778 2.502345 10.824918 4.345647 0.000000 9.852648 6.451216 0.995140 2.323682 4.863901 4.535691 3.260306 5.898782 5.231162 5.700428 3.648172 5.927785 7.214837 5.850480 5.046890 8.268916 7.111008 1.953890 8.211425 3.935788 6.641010 3.153354 6.996197 7.533343 5.026652 5.620193 9.270780 7.375554 0.000000 0.8598526 0.1418266 0.1225989 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= 202 202 202 202 203 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8134 LenP2D= 26440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.21D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 202 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1278.53205811655 -1277.91626717469 0.615790941859 -1278.38913119206 -0.472864017368 -1277.87725329390 0.511877898158 -1278.87802089945 -1.000767605544 -1278.86896540176 0.009055497691 -1278.88427218956 -0.015306787800 -1278.88866617155 -0.004393981994 -1278.88883477036 -0.000168598804 -1278.88884829060 -0.000013520243 -1278.88885700922 -0.000008718626 -1278.88892804397 -0.000071034748 -1278.88892619650 0.000001847469 -1278.88892858092 -0.000002384420 -1278.88892856823 0.000000012693 -1278.88892864486 -0.000000076627 -1278.88892865788 -0.000000013022 -1278.88892865823 -0.000000000348 -1278.88892865833 -0.000000000100 -1278.88892865834 -0.000000000009 -1278.88892866 20 1.273663829003e+03 -5.769810958381e+03 1.834342154356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21696334e+00 -5.33513309e-01 9.85943019e-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 27 28 29 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001255326 0.000068389 0.000040592 -0.000012513 0.000964676 0.002195296 -0.001104935 -0.000421247 0.001239425 0.000340434 0.001993236 -0.000393276 -0.001901508 -0.001588049 0.001876127 0.000004687 -0.000233556 0.000963503 -0.000153507 -0.000383394 0.000822883 0.000593184 0.000573032 -0.000057149 0.000164294 -0.002021561 -0.002674972 -0.000341471 0.000062102 -0.000289279 -0.000472767 0.000861193 -0.000443695 0.000123697 0.000183484 -0.000215505 -0.000369821 -0.000235188 -0.000055255 -0.000023057 -0.000040301 0.000107218 -0.000191468 -0.000272305 0.000179791 -0.000299575 0.000072733 0.000036579 -0.000323767 -0.000041687 0.000059651 0.003905877 0.000779115 -0.002324571 0.001652647 -0.000128448 -0.000076951 -0.000435592 -0.000569363 -0.000850129 0.000062863 0.000130588 -0.000058237 0.000130348 -0.000017202 0.000127771 0.000093660 0.000071815 -0.000006081 -0.000139972 0.000083791 -0.000022546 -0.000029167 -0.000005801 0.000061128 0.000005955 -0.000054012 -0.000090033 -0.000025133 -0.000028963 -0.000017586 0.000014139 -0.000000227 0.000003953 -0.000012206 0.000197150 -0.000138650 0.003905877 0.000867039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1278.88961748749 -1278.88983142635 -0.000213938861 -1278.88982856802 0.000002858333 -1278.88983256643 -0.000003998415 -1278.88988330308 -0.000050736643 -1278.88988278752 0.000000515558 -1278.88988358938 -0.000000801859 -1278.88988363592 -0.000000046542 -1278.88988373209 -0.000000096169 -1278.88988373438 -0.000000002296 -1278.88988373443 -0.000000000043 -1278.88988373444 -0.000000000011 -1278.88988373 12 1.273692834344e+03 -5.770862449312e+03 1.834881756214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696902 -18.842057 -18.803061 -18.741142 -14.036606 -10.076498 -10.016513 -9.964914 -9.961727 -9.959234 -9.958286 -9.939399 -9.937698 -9.936426 -9.927651 -9.920272 -9.918071 -9.916688 -9.907895 -9.175922 -7.001617 -6.987983 -6.987669 -1.054162 -0.969654 -0.955698 -0.863436 -0.812784 -0.802143 -0.753980 -0.730306 -0.715347 -0.688813 -0.671447 -0.635497 -0.593961 -0.574928 -0.572585 -0.554470 -0.520934 -0.516273 -0.494312 -0.471407 -0.449482 -0.442619 -0.436389 -0.429961 -0.420161 -0.411101 -0.405082 -0.394492 -0.391516 -0.385690 -0.372690 -0.361206 -0.356753 -0.345322 -0.340194 -0.338208 -0.327142 -0.318099 -0.308653 -0.299672 -0.272669 -0.263368 -0.262367 -0.257682 -0.249653 -0.236041 -0.212740 -0.195763 -0.124073 -0.083720 -0.046537 -0.041159 -0.030422 -0.008839 0.004853 0.014712 0.081796 0.085304 0.097643 0.101213 0.105298 0.111365 0.118372 0.139123 0.142457 0.148096 0.157201 0.157662 0.167120 0.174123 0.179537 0.191307 0.201195 0.217776 0.226450 0.235226 0.243100 0.252946 0.256749 0.261049 0.263390 0.271234 0.280855 0.285431 0.301512 0.302965 0.310794 0.323666 0.326547 0.333497 0.338798 0.341474 0.347376 0.348571 0.356181 0.365492 0.366584 0.373308 0.377814 0.382570 0.386517 0.394997 0.399284 0.405020 0.411074 0.413282 0.421978 0.428698 0.440012 0.451334 0.456370 0.465498 0.472515 0.488269 0.501617 0.514579 0.524645 0.542692 0.550383 0.574328 0.587202 0.595357 0.598718 0.608900 0.615399 0.619583 0.630651 0.642763 0.679241 0.685688 0.691055 0.695862 0.727230 0.729845 0.740131 0.757169 0.775368 0.796146 0.799249 0.822863 0.847586 0.885965 0.897254 0.905683 0.915879 0.940430 0.957095 0.968561 0.971052 0.981999 1.009177 1.018638 1.027389 1.039438 1.054395 1.071677 1.094192 1.117169 1.146113 1.165830 1.195576 1.230203 1.257793 1.283524 1.313504 1.354584 1.437190 1.460625 1.489443 1.614346 1.703227 1.741457 5.880704 5.912569 5.915812 8.812619 22.236066 22.303448 22.454218 22.518974 22.531268 22.547733 22.565661 22.583987 22.619244 22.648736 22.668824 22.689742 22.748403 22.766860 31.539030 41.431788 41.519495 41.565834 217.714160 137.016904 29.115928 29.116350 29.117299 22.042943 15.956840 15.956889 15.954583 15.956585 15.957053 15.954921 15.954021 15.955136 15.955265 15.953622 15.954927 15.954588 15.954752 15.954446 21.398084 20.479155 20.497490 20.497497 2.496944 2.814364 2.448163 2.116221 1.532039 1.963886 2.265024 1.661875 1.689378 1.619347 2.000212 1.795666 1.789665 1.604392 1.476670 1.721560 1.587256 1.355394 1.575478 1.575951 2.009509 1.421782 1.561588 1.633403 1.582729 1.539860 1.485901 1.486260 1.325967 1.240643 1.972313 2.072187 1.112320 1.611734 1.315644 1.735955 1.690715 1.436954 2.376336 1.637417 2.381713 2.353175 1.461840 1.614613 1.730005 1.148739 2.401305 1.761048 1.882433 1.617716 1.387401 1.702184 1.862990 2.659590 1.963457 1.621108 1.712409 1.856222 1.624574 1.746153 1.811878 1.418571 1.298793 2.186799 1.738682 1.423407 1.411132 1.440708 1.733399 1.455324 1.653466 1.354493 1.172993 1.413545 1.200917 1.490095 1.926122 1.293935 1.590920 1.896874 1.308727 1.308462 1.826369 1.323919 1.679748 1.596914 1.608090 1.812716 1.420242 1.440715 1.982012 1.649321 1.594156 1.722852 1.883448 1.812094 1.973236 1.555809 1.603136 1.843798 1.809731 2.174473 1.829066 1.658160 1.761157 2.020792 2.313861 2.431606 2.064641 1.772925 2.194600 2.163326 2.701235 1.616621 2.207070 2.618652 1.699609 2.578637 2.354727 2.271368 2.430713 2.448893 3.123641 2.701582 2.543678 2.326058 2.737994 2.363759 2.456764 2.521626 2.670593 2.922284 2.655992 2.600476 2.695611 2.486945 2.803958 2.989236 2.614609 2.652532 2.704087 2.757869 2.910294 2.792647 2.696533 3.005116 2.922436 2.873530 2.885361 2.988649 2.879040 2.995556 2.875196 2.932950 2.945094 2.908591 3.357790 2.982469 2.770928 3.027419 2.757198 2.881731 2.732572 2.786928 2.779519 2.817946 3.213066 3.557547 3.341601 4.733687 5.154701 5.167364 16.519640 16.515430 16.580616 34.859620 57.412135 57.408975 57.402792 57.405292 57.406618 57.404482 57.407439 57.400046 57.392837 57.395041 57.395505 57.396488 57.381538 57.382444 80.071767 105.852622 105.841941 105.843304 561.918969 1.273692834344D+03 PT2443.100S Mon Feb 5 06:52:36 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 29 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.067384 -0.270843 -0.413479 -0.294605 -0.460872 0.114063 0.164181 0.479962 0.106275 -0.326593 -0.310187 -0.224479 -0.326110 -0.438507 -0.224080 -0.202591 -0.184808 0.121889 -0.114069 0.371188 0.283995 0.271374 0.242268 0.313728 0.246138 0.242751 0.254051 0.254048 0.392696 0.00000 -10.07650 -10.01651 -9.96491 -9.96173 -9.95923 -9.95829 -9.93940 -9.93770 -9.93643 -9.92765 -9.92027 -9.91807 -9.91669 -9.90789 -9.17592 -7.00162 -6.98798 -6.98767 -1.05416 -0.96965 -0.95570 -0.86344 -0.81278 -0.80214 -0.75398 -0.73031 -0.71535 -0.68881 -0.67145 -0.63550 -0.59396 -0.57493 -0.57259 -0.55447 -0.52093 -0.51627 -0.49431 -0.47141 -0.44948 -0.44262 -0.43639 -0.42996 -0.42016 -0.41110 -0.40508 -0.39449 -0.39152 -0.38569 -0.37269 -0.36121 -0.35675 -0.34532 -0.34019 -0.33821 -0.32714 -0.31810 -0.30865 -0.29967 -0.27267 -0.26337 -0.26237 -0.25768 -0.24965 -0.23604 -0.21274 -0.19576 -0.12407 -0.08372 -0.04654 -0.04116 -0.03042 -0.00884 0.00485 0.01471 0.08180 0.08530 0.09764 0.10121 0.10530 0.11137 0.11837 0.13912 0.14246 0.14810 0.15720 0.15766 0.16712 0.17412 0.17954 0.19131 0.20120 0.21778 0.22645 0.23523 0.24310 0.25295 0.25675 0.26105 0.26339 0.27123 0.28085 0.28543 0.30151 0.30297 0.31079 0.32367 0.32655 0.33350 0.33880 0.34147 0.34738 0.34857 0.35618 0.36549 0.36658 0.37331 0.37781 0.38257 0.38652 0.39500 0.39928 0.40502 0.41107 0.41328 0.42198 0.42870 0.44001 0.45133 0.45637 0.46550 0.47251 0.48827 0.50162 0.51458 0.52464 0.54269 0.55038 0.57433 0.58720 0.59536 0.59872 0.60890 0.61540 0.61958 0.63065 0.64276 0.67924 0.68569 0.69105 0.69586 0.72723 0.72985 0.74013 0.75717 0.77537 0.79615 0.79925 0.82286 0.84759 0.88596 0.89725 0.90568 0.91588 0.94043 0.95710 0.96856 0.97105 0.98200 1.00918 1.01864 1.02739 1.03944 1.05439 1.07168 1.09419 1.11717 1.14611 1.16583 1.19558 1.23020 1.25779 1.28352 1.31350 1.35458 1.43719 1.46062 1.48944 1.61435 1.70323 1.74146 5.88070 5.91257 5.91581 8.81262 22.23607 22.30345 22.45422 22.51897 22.53127 22.54773 22.56566 22.58399 22.61924 22.64874 22.66882 22.68974 22.74840 22.76686 31.53903 41.43179 41.51950 41.56583 217.71416 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 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-0.50153 -0.39287 0.13979 -0.10313 -0.00519 0.08191 -0.00475 -0.04842 -0.16920 -0.03892 -0.03284 -0.04986 -0.26699 -0.22870 -0.13828 -0.00023 0.00044 0.00058 -0.00610 -0.02164 0.00673 0.07097 0.03688 -0.03910 -0.02621 0.00693 0.03600 0.00230 0.01905 0.03334 -0.00956 0.01021 0.00015 0.00400 -0.01126 -0.00259 -0.00236 -0.00125 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22403 0.97454 1.01046 1.08684 0.92842 1.78193 1.80280 1.80287 0.22894 0.22764 0.22762 0.65816 0.92035 0.92138 0.57107 0.97768 0.97801 1.13250 0.85920 0.96965 0.86943 1.29612 1.04789 1.03668 0.43926 0.32764 0.30956 1.13235 0.85939 0.95341 0.89188 1.19188 1.03429 1.22376 0.41266 0.26538 0.45905 1.13247 0.85923 0.96419 0.88038 1.05957 1.25846 1.07754 0.22365 0.45696 0.39880 1.15914 0.83101 0.82357 0.77065 0.96910 1.07871 1.07657 0.13302 0.32530 0.30257 1.17442 0.81378 0.75137 0.54301 0.89479 0.87403 0.80055 -0.03770 -0.04803 0.12909 1.17432 0.81390 0.74769 0.49014 0.91844 0.85915 0.83159 -0.11851 -0.00751 0.14991 1.17439 0.81412 0.76552 0.30991 0.81503 0.87633 0.88128 -0.10714 0.00837 -0.00564 1.17449 0.81395 0.78220 0.29067 0.89004 0.79914 0.80436 0.08455 0.12477 0.11114 1.17440 0.81397 0.75698 0.56775 0.93016 0.89356 0.78325 0.01679 0.17098 0.20197 1.17441 0.81398 0.75742 0.56220 0.90889 0.91108 0.78381 0.05305 0.12040 0.22031 1.17443 0.81409 0.75951 0.54024 0.92712 0.89642 0.77489 0.01799 0.13167 0.19054 1.17437 0.81407 0.75446 0.54687 0.91626 0.85092 0.85282 0.02209 0.20299 0.19165 1.17435 0.81408 0.74938 0.56130 0.91873 0.84940 0.85545 0.11377 0.19781 0.20442 1.17441 0.81412 0.75690 0.53236 0.94659 0.87804 0.78366 0.14905 0.02010 0.17101 1.17438 0.81407 0.75299 0.53505 0.92203 0.84253 0.85123 0.01353 0.14236 0.15280 1.17438 0.81410 0.75383 0.51348 0.91625 0.85014 0.85134 0.00399 0.16272 0.14326 1.17465 0.81379 0.80478 0.26673 0.81819 0.85094 0.76175 0.07657 0.11491 0.16573 1.17450 0.81400 0.74965 0.64702 0.74409 0.89313 0.89682 -0.04298 0.12524 0.11585 0.46791 0.15469 0.50583 0.19977 0.51131 0.20780 0.51438 0.24249 0.50390 0.17974 0.51372 0.23834 0.51433 0.24240 0.51148 0.23554 0.51174 0.23531 0.46905 0.13545 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 29 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.066567 -0.287923 -0.424050 -0.311251 -0.469651 0.104686 0.140877 0.467846 0.124696 -0.309795 -0.305524 -0.226888 -0.326505 -0.438688 -0.226250 -0.200965 -0.183494 0.151957 -0.117326 0.377393 0.294398 0.280892 0.243126 0.316362 0.247938 0.243274 0.252979 0.252951 0.395503 0.00000 -2.36086719e+00 -7.23888110e-01 8.80094554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0007 -1.8399 2.2370 6.6632 -114.0703 -107.1334 -116.2942 -1.4813 -2.2150 -7.5784 -1.5710 5.3659 -3.7949 -1.4813 -2.2150 -7.5784 -356.5009 -54.4221 -31.2847 -77.7834 16.1025 -9.0840 -45.4619 -24.4513 2.4308 5.8156 -9257.9696 -952.5143 -584.6276 6.5108 92.2065 165.2020 202.8800 95.6764 280.1835 -1565.0008 -1569.6672 -235.8047 -44.3969 18.0397 73.1891 0 -1278.8898837 7.053E-9 3.567E-5 -1.168008,3.9893987,-2.8213907,-1.1013364,-1.6467798,-5.634359 C01 [X(C14H10Cl1N1O3)] -2.3608672 -0.7238881 0.8800946 @ -0.000000697 -0.000004820 0.000001465 0.000026075 -0.000009192 0.000005572 0.000030290 0.000017395 0.000007535 -0.000125867 -0.000109967 0.000072863 0.000046849 0.000061171 -0.000116053 0.000041162 -0.000022972 -0.000075365 0.000022316 -0.000037336 0.000056895 0.000008571 0.000013346 -0.000006036 0.000033179 -0.000013395 0.000040348 -0.000007837 0.000051014 0.000030075 -0.000023313 0.000014774 -0.000008372 -0.000014833 -0.000019205 0.000005144 -0.000019430 -0.000005522 0.000011760 -0.000034901 -0.000002469 -0.000009781 -0.000005996 0.000004971 -0.000003111 0.000065251 0.000003433 -0.000027918 0.000048500 -0.000015939 0.000001207 0.000029971 0.000081399 -0.000083371 -0.000050488 0.000004315 -0.000004522 -0.000032139 0.000024117 0.000065838 -0.000010225 -0.000018462 -0.000001610 -0.000003262 -0.000000029 0.000001735 0.000000995 0.000007032 0.000012669 -0.000003687 0.000008694 0.000004891 -0.000003674 -0.000002282 -0.000004669 -0.000000983 0.000001955 0.000002876 -0.000006271 -0.000008254 0.000004553 -0.000005376 -0.000000299 -0.000007181 -0.000004176 -0.000023473 0.000022563 265.60769999999985 AuxInfo=1/0/N:12,15,10,11,16,17,13,14,19,8,6,7,9,18,1,5,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s13;s14;s3s4s7;s1s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000238009 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.60769999999985 0 1 AuxInfo=1/0/N:12,15,10,11,16,17,13,14,19,8,6,7,9,18,1,5,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s13;s14;s3s4s7;s1s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19500.inp" -scrdir="/scratch/" chk=000238009-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238009 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 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 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| 0.000188 0.000053 0.061896 0.018657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.634783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.3979994666 218 508 218 71 71 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 29 29 29 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 0 265.60769999999985 AuxInfo=1/0/N:12,15,10,11,16,17,13,14,19,8,6,7,9,18,1,5,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s13;s14;s3s4s7;s1s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.980644 0.000000 9.980112 5.855075 0.000000 7.784683 4.576874 2.287741 0.000000 6.060162 2.333582 4.553648 2.650384 0.000000 8.498644 2.420529 3.770027 3.145181 2.515172 0.000000 9.227326 3.790645 2.408263 2.480109 3.199542 1.445463 0.000000 4.643121 2.938900 5.745733 3.650575 1.419923 3.879766 4.610410 0.000000 7.038004 1.276242 4.672020 3.318900 1.379170 1.540662 2.726053 2.510839 0.000000 9.418633 2.683151 4.829742 4.533688 3.697162 1.422601 2.445588 4.935200 2.444528 0.000000 10.649973 4.864718 2.669510 3.651883 4.605974 2.479695 1.428370 6.023010 3.972166 2.790162 0.000000 10.801371 4.073512 4.967437 5.258793 4.959579 2.485800 2.846180 6.266479 3.790773 1.406640 2.426453 0.000000 4.117877 2.863352 6.987055 5.003832 2.513047 4.594662 5.595897 1.422807 3.062341 5.359954 6.953914 6.759929 0.000000 4.106235 4.341480 5.935176 3.694740 2.417335 4.906269 5.325744 1.424348 3.739817 6.105334 6.742986 7.360247 2.457408 0.000000 11.369171 4.995788 4.063539 4.904381 5.335255 2.880559 2.477496 6.734799 4.400873 2.437365 1.404113 1.411803 7.462063 7.641152 0.000000 2.799768 4.225309 8.152428 6.067563 3.781863 5.994767 6.940104 2.452496 4.468700 6.764143 8.320972 8.166227 1.411628 2.822689 8.867532 0.000000 2.797196 5.341270 7.271978 5.045376 3.723595 6.237985 6.724994 2.462618 4.960172 7.369293 8.145519 8.669479 2.842599 1.407749 9.018338 2.456553 0.000000 8.835007 4.578011 1.393262 1.266219 3.199222 2.614918 1.489701 4.449845 3.349675 3.861939 2.457897 4.328530 5.675270 4.777649 3.779643 6.879674 6.161574 0.000000 1.826263 5.274390 8.262062 6.071124 4.234260 6.677979 7.407382 2.816858 5.233305 7.632630 8.827976 9.004695 2.437459 2.425055 9.545384 1.406747 1.409190 7.070768 0.000000 6.530771 3.233253 3.726929 1.650931 1.040811 2.624438 2.808142 2.093705 2.066931 3.982418 4.217256 5.067311 3.407329 2.528691 5.167619 4.545932 3.934858 2.406616 4.738495 0.000000 9.106502 2.205790 5.813277 5.244372 3.849811 2.144473 3.422867 4.872861 2.503961 1.093776 3.883201 2.178938 5.006846 6.172852 3.434399 6.366584 7.319744 4.746891 7.383104 4.384879 0.000000 11.272974 5.854420 2.225268 3.828053 5.320292 3.459145 2.168127 6.711509 4.876492 3.882250 1.092221 3.419728 7.754388 7.263011 2.166775 9.082211 8.666297 2.595495 9.469215 4.762212 4.975034 0.000000 11.522622 4.650006 6.026228 6.341190 5.857633 3.466502 3.941128 7.094814 4.609222 2.169194 3.425356 1.095098 7.437865 8.260450 2.182754 8.823544 9.526725 5.423298 9.757435 6.061570 2.508960 4.334613 0.000000 4.981285 2.155440 7.168588 5.390459 2.766217 4.298249 5.490079 2.176283 2.786261 4.807249 6.752077 6.209594 1.090648 3.443485 7.069632 2.181526 3.933203 5.844603 3.431553 3.786607 4.283254 7.648531 6.774496 0.000000 4.964908 4.852361 5.234500 2.992970 2.619767 4.876197 4.998596 2.186573 3.996516 6.188930 6.368178 7.323843 3.451135 1.096161 7.405965 3.918846 2.167724 4.197123 3.418683 2.270700 6.440655 6.746810 8.296346 4.349470 0.000000 12.460613 6.049508 4.653903 5.807127 6.419832 3.975127 3.464219 7.823781 5.493846 3.435984 2.170106 2.186283 8.554635 8.702928 1.094607 9.960889 10.087744 4.627199 10.636211 6.209010 4.350442 2.497371 2.531109 8.144469 8.423207 0.000000 2.928496 4.671696 9.106135 7.079563 4.680646 6.701308 7.759542 3.444706 5.161330 7.309879 9.101908 8.715147 2.175120 3.916563 9.533923 1.093902 3.444908 7.821490 2.174689 5.524592 6.772724 9.919858 9.274541 2.516294 5.012714 10.618448 0.000000 2.928062 6.378328 7.671320 5.476495 4.594751 7.080204 7.413750 3.455677 5.899738 8.277497 8.813411 9.533299 3.936164 2.178006 9.777726 3.446123 1.093583 6.675854 2.179565 4.618167 8.300823 9.234906 10.429825 5.026778 2.502345 10.824918 4.345647 0.000000 9.852648 6.451216 0.995139 2.323682 4.863902 4.535691 3.260306 5.898783 5.231162 5.700428 3.648172 5.927785 7.214837 5.850480 5.046890 8.268916 7.111008 1.953891 8.211425 3.935788 6.641010 3.153353 6.996197 7.533343 5.026653 5.620194 9.270780 7.375555 0.000000 C14H10ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:12,15,10,11,16,17,13,14,19,8,6,7,9,18,1,5,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:29ClO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5;s2s5s6;s6;s7;s10;s8;s8;s11s12;s13;s14;s3s4s7;s1s16s17;s5;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8598526 0.1418266 0.1225989 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= 9591 NPrTT= 49256 LenC2= 8134 LenP2D= 26440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.21D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1278.53498608988 -1277.91531352996 0.619672559925 -1278.38617050560 -0.470856975640 -1277.56087968324 0.825290822352 -1278.86301545705 -1.302135773804 -1278.84349168890 0.019523768146 -1278.88007444992 -0.036582761012 -1278.88938462970 -0.009310179782 -1278.88979015365 -0.000405523956 -1278.88982442163 -0.000034267980 -1278.88984052865 -0.000016107017 -1278.88990592148 -0.000065392832 -1278.88990332960 0.000002591879 -1278.88990654280 -0.000003213194 -1278.88990651710 0.000000025694 -1278.88990660333 -0.000000086227 -1278.88990661775 -0.000000014421 -1278.88990661807 -0.000000000319 -1278.88990661815 -0.000000000079 -1278.88990661821 -0.000000000055 -1278.88990662 20 1.273692943110e+03 -5.770862708687e+03 1.834881859492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184711. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 9.18D+02 1.55D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 1.84D+02 2.92D+00. 87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 9.22D-01 1.88D-01. 87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 1.33D-03 6.39D-03. 79 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 3.15D-07 3.82D-05. 19 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 4.36D-11 8.20D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 8.54D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.131 19.291 188.324 1.385 -4.297 70.602 597.862 52.625 427.077 -2.999 -21.998 110.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921S Mon Feb 5 07:00:58 2018 -100.69690 -18.84206 -18.80306 -18.74113 -14.03661 -10.07650 -10.01651 -9.96491 -9.96172 -9.95923 -9.95829 -9.93940 -9.93770 -9.93643 -9.92765 -9.92027 -9.91807 -9.91668 -9.90789 -9.17592 -7.00161 -6.98798 -6.98766 -1.05416 -0.96965 -0.95570 -0.86344 -0.81278 -0.80214 -0.75398 -0.73031 -0.71535 -0.68882 -0.67145 -0.63550 -0.59396 -0.57493 -0.57259 -0.55447 -0.52093 -0.51627 -0.49431 -0.47140 -0.44948 -0.44262 -0.43639 -0.42996 -0.42016 -0.41110 -0.40508 -0.39449 -0.39151 -0.38569 -0.37269 -0.36120 -0.35675 -0.34532 -0.34019 -0.33821 -0.32714 -0.31810 -0.30865 -0.29967 -0.27267 -0.26337 -0.26237 -0.25768 -0.24965 -0.23605 -0.21274 -0.19577 -0.12407 -0.08372 -0.04654 -0.04116 -0.03042 -0.00883 0.00485 0.01471 0.08180 0.08530 0.09765 0.10121 0.10529 0.11136 0.11837 0.13912 0.14246 0.14809 0.15719 0.15766 0.16712 0.17411 0.17952 0.19132 0.20119 0.21777 0.22645 0.23520 0.24309 0.25295 0.25674 0.26105 0.26338 0.27123 0.28084 0.28545 0.30151 0.30297 0.31075 0.32368 0.32653 0.33349 0.33880 0.34146 0.34737 0.34857 0.35619 0.36552 0.36659 0.37329 0.37781 0.38259 0.38651 0.39501 0.39934 0.40508 0.41106 0.41329 0.42198 0.42871 0.44001 0.45132 0.45637 0.46549 0.47251 0.48829 0.50161 0.51459 0.52467 0.54270 0.55040 0.57431 0.58720 0.59536 0.59872 0.60889 0.61541 0.61958 0.63063 0.64275 0.67925 0.68566 0.69106 0.69584 0.72722 0.72985 0.74014 0.75717 0.77538 0.79613 0.79922 0.82285 0.84760 0.88595 0.89727 0.90568 0.91590 0.94043 0.95709 0.96857 0.97105 0.98203 1.00917 1.01863 1.02738 1.03945 1.05438 1.07165 1.09422 1.11723 1.14611 1.16586 1.19557 1.23020 1.25779 1.28351 1.31351 1.35457 1.43719 1.46063 1.48944 1.61434 1.70323 1.74147 5.88069 5.91253 5.91582 8.81264 22.23607 22.30345 22.45422 22.51898 22.53127 22.54773 22.56566 22.58399 22.61924 22.64874 22.66883 22.68974 22.74840 22.76686 31.53903 41.43178 41.51949 41.56584 217.71417 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 29 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.066530 -0.287944 -0.424068 -0.311249 -0.469714 0.104770 0.140840 0.467862 0.124786 -0.309895 -0.305550 -0.226858 -0.326437 -0.438823 -0.226280 -0.200909 -0.183510 0.151997 -0.117346 0.377454 0.294412 0.280865 0.243121 0.316360 0.247952 0.243284 0.252953 0.252945 0.395510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C C C C C C C -0.066530 -0.287944 -0.028558 -0.311249 -0.092260 0.104770 0.140840 0.467862 0.124786 -0.015483 -0.024685 0.016264 -0.010077 -0.190871 0.017004 0.052044 0.069435 0.151997 -0.117346 0.00000 -2.37284092e+00 1.08770651e+00 -2.42073794e-01 3.40131104e+02 1.92913214e+01 1.88323603e+02 1.38450162e+00 -4.29711654e+00 7.06017631e+01 -3.8618 -1.5533 -0.0019 -0.0018 -0.0010 4.9791 25.4840 29.8242 63.1218 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 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|A|A|A 25.4664 29.8046 63.1163 70.0287 77.4680 106.8916 154.9748 171.6666 210.5473 225.6486 260.7989 308.9642 342.8889 356.3774 387.0994 401.5709 413.2990 419.7262 443.5066 460.1181 516.6488 546.4701 602.0907 616.9430 617.4332 630.5072 663.6005 674.5830 703.0042 708.3735 764.5478 778.9010 795.7553 817.1512 819.4056 847.3548 864.5523 917.5249 930.9579 956.7066 985.0052 992.9940 994.1078 1016.8783 1018.8639 1047.8652 1072.3399 1085.1391 1113.2034 1129.8230 1154.4921 1182.8516 1183.7188 1226.0648 1270.8999 1284.7519 1298.0982 1326.1912 1368.2421 1375.2697 1402.7457 1416.7352 1468.6907 1479.3714 1548.1037 1563.7202 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