Gaussian 09 GINC-KIMIK2063 CBGUSER 000229983 EM64L-G09RevD.01 4-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 263.03589999999986 0 1 AuxInfo=1/0/N:14,16,9,7,15,8,10,17,13,12,11,2,1,6,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClClO1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s3s5s6;s4s6s9;s1s10;s10;s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15934.inp" -scrdir="/scratch/" chk=000229983.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229983 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 14 15 15 16 16 13 17 11 12 7 8 11 11 12 24 9 18 19 10 20 21 12 22 23 13 14 15 16 25 17 26 17 27 1.7273 1.7209 1.2198 1.2096 1.487 1.4856 1.4041 1.432 1.4202 1.0298 1.53 1.1136 1.1176 1.5092 1.1234 1.1136 1.5101 1.1138 1.1128 1.4002 1.4075 1.3983 1.3945 1.0989 1.3954 1.0917 1.3991 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 7 7 8 11 11 12 5 5 5 9 9 18 5 5 5 10 10 20 7 7 7 12 12 22 8 8 13 3 3 5 4 4 6 1 1 10 10 10 16 13 13 17 14 14 17 2 2 15 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 8 11 11 12 24 24 9 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 13 14 14 5 6 6 6 9 9 10 15 15 16 25 25 17 26 26 17 27 27 15 16 16 118.699 121.1104 117.863 124.5729 116.5944 118.7694 112.1392 110.1934 107.3313 109.8886 110.0336 107.0999 112.2418 107.8348 108.6464 109.5452 112.6484 105.6076 112.3451 111.1364 110.2896 108.6107 109.3147 104.8558 123.0009 118.8462 118.1524 123.2492 120.0168 116.6731 119.4125 125.7177 114.84 120.4312 117.36 122.2085 121.0357 119.0965 119.8671 117.8281 121.0708 121.101 118.9027 120.5694 120.5278 118.9424 119.1855 121.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 12 12 24 24 11 11 24 24 5 5 5 18 18 18 19 19 19 5 5 20 20 21 21 7 7 22 22 23 23 8 8 14 14 8 8 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 18 19 9 18 19 10 20 21 10 20 21 3 6 3 6 3 5 3 5 4 9 4 9 12 22 23 12 22 23 12 22 23 13 14 13 14 13 14 4 6 4 6 4 6 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 2 16 2 16 2 15 2 15 133.0498 10.3004 -105.9933 -29.2583 -152.0076 91.6987 -82.9436 156.3085 42.3012 79.9402 -40.8077 -154.815 179.0554 -3.7856 16.6045 -166.2365 -163.8673 18.8766 13.1948 -164.0613 -179.6095 2.264 3.3875 -174.739 48.3681 -73.5593 170.5923 171.2898 49.3624 -66.486 -71.0168 167.0558 51.2074 102.6577 -77.5984 -137.5865 42.1574 -20.3617 159.3822 146.2146 -35.7956 -90.4325 87.5573 23.4394 -158.5708 -0.288 179.5041 179.9664 -0.2415 -179.7069 0.6132 0.0495 -179.6304 -179.9475 0.162 0.2544 -179.6361 0.1181 -179.99 179.7955 -0.3126 179.903 -0.077 -0.2065 179.8135 179.9154 -0.1046 0.0234 -179.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7528 LenP2D= 24595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.49D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00341 0.00648 0.00688 0.00885 0.01337 0.01380 0.01476 0.02040 0.02079 0.02116 0.02120 0.02128 0.02133 0.02142 0.02310 0.02648 0.03627 0.04340 0.04828 0.05480 0.06029 0.06124 0.06518 0.09151 0.09265 0.09412 0.10373 0.12111 0.13225 0.15935 0.15983 0.16001 0.16015 0.20032 0.20797 0.21753 0.22151 0.22485 0.23780 0.24502 0.24666 0.24943 0.24992 0.25322 0.25477 0.27898 0.28133 0.29110 0.30808 0.31503 0.31838 0.32023 0.32216 0.32292 0.32339 0.32527 0.33078 0.33274 0.33831 0.34636 0.34681 0.36680 0.39574 0.41601 0.41776 0.42433 0.43006 0.45088 0.45815 0.46076 0.46295 0.48926 0.92965 0.98937 RFO step: Lambda=-2.81917821D-08. 1 2 3 0.00290818 0.00000326 0.00000000 0.00000197 0.00000014 0.00000014 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 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 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.47048 3.43750 2.39603 2.37777 2.80037 2.80098 2.61455 2.69535 2.65560 1.93711 2.90830 2.08415 2.09783 2.88187 2.08487 2.08462 2.88434 2.09258 2.08201 2.67151 2.68726 2.66331 2.66384 2.07117 2.65950 2.06443 2.66301 2.06581 2.08549 2.12190 2.06553 2.22559 2.00129 2.04945 1.93659 1.88873 1.91556 1.91937 1.92433 1.87800 1.96924 1.86526 1.88837 1.90819 1.93248 1.89797 1.95493 1.92296 1.93684 1.88015 1.88861 1.87768 2.16557 2.07878 2.03884 2.17313 2.09896 2.01108 2.12240 2.17708 1.98304 2.09950 2.03444 2.14924 2.12843 2.06081 2.09394 2.05301 2.11436 2.11582 2.06891 2.10991 2.10435 2.07095 2.08430 2.12793 2.62853 0.52126 -1.52352 -0.66907 -2.77634 1.46207 -1.56044 2.62490 0.58377 1.73213 -0.36572 -2.40685 -3.02034 0.11558 -0.03303 3.10289 -2.88425 0.26275 0.12738 -3.00880 3.09013 -0.01405 0.08161 -3.02257 0.86813 -1.22441 2.98100 2.95718 0.86464 -1.21313 -1.25789 2.93275 0.85498 1.81654 -1.32455 -2.39362 0.74848 -0.30287 2.83923 2.62442 -0.55595 -1.54138 1.56144 0.48391 -2.69646 0.00318 -3.13987 -3.13891 0.00123 3.13714 -0.00405 -0.00398 3.13802 -3.14157 0.00196 0.00143 -3.13823 0.00395 3.13873 -3.13805 -0.00327 -3.14113 -0.00151 -0.00147 3.13815 3.13851 -0.00110 0.00370 -3.13590 0.00001 0.00000 -0.00008 -0.00006 0.00001 -0.00003 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00000 -0.00011 -0.00001 0.00002 -0.00003 0.00000 0.00007 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00010 -0.00006 0.00018 -0.00003 -0.00009 0.00010 -0.00008 -0.00001 0.00001 0.00011 0.00003 -0.00006 -0.00019 -0.00007 0.00014 0.00018 0.00005 -0.00012 -0.00007 -0.00008 0.00009 0.00020 -0.00009 -0.00005 0.00007 -0.00010 0.00003 0.00004 0.00005 -0.00010 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00013 -0.00012 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00002 -0.00059 -0.00067 -0.00060 -0.00039 -0.00047 -0.00039 0.00254 0.00248 0.00258 0.00236 0.00230 0.00241 0.00027 -0.00002 0.00045 0.00016 0.00023 0.00050 0.00002 0.00029 -0.00041 -0.00049 -0.00019 -0.00026 0.00039 0.00024 0.00029 0.00040 0.00025 0.00030 0.00041 0.00026 0.00031 0.00149 0.00153 0.00140 0.00145 0.00140 0.00144 -0.00005 0.00003 -0.00006 0.00001 -0.00006 0.00001 -0.00003 0.00004 -0.00007 0.00000 -0.00007 -0.00030 -0.00003 -0.00027 0.00009 0.00003 0.00003 -0.00004 0.00004 -0.00007 0.00028 0.00017 0.00001 -0.00002 0.00007 0.00005 -0.00004 -0.00001 0.00007 0.00009 0.00005 0.00003 -0.00002 0.00000 0.00004 -0.00007 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00000 -0.00007 0.00000 0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00006 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00009 0.00006 -0.00035 -0.00031 -0.00033 0.00022 0.00027 0.00026 0.00061 0.00066 0.00065 0.00004 0.00034 -0.00036 -0.00005 0.00028 -0.00001 -0.00004 -0.00033 -0.00029 -0.00030 0.00003 0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 0.00004 -0.00004 -0.00004 -0.00001 0.00037 0.00050 0.00029 0.00043 0.00032 0.00045 0.00027 0.00028 0.00030 0.00031 0.00025 0.00026 -0.00004 0.00010 -0.00017 -0.00003 0.00002 -0.00007 0.00014 0.00005 0.00007 0.00009 -0.00006 -0.00004 -0.00015 -0.00002 -0.00006 0.00006 0.00000 0.00005 -0.00002 0.00003 0.00010 0.00006 -0.00002 -0.00007 -0.00001 -0.00001 -0.00013 -0.00010 -0.00001 -0.00016 0.00008 0.00007 0.00013 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00007 -0.00001 0.00002 -0.00005 0.00001 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00012 -0.00010 0.00019 0.00001 -0.00010 0.00003 -0.00008 0.00001 0.00006 0.00007 0.00002 -0.00007 -0.00024 -0.00011 0.00020 0.00018 0.00008 -0.00012 -0.00007 -0.00005 0.00009 0.00018 -0.00006 -0.00009 0.00007 -0.00010 0.00002 0.00006 0.00008 -0.00015 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00015 -0.00015 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00005 0.00001 -0.00054 -0.00058 -0.00053 -0.00073 -0.00078 -0.00072 0.00276 0.00275 0.00284 0.00297 0.00295 0.00305 0.00031 0.00033 0.00009 0.00011 0.00051 0.00049 -0.00002 -0.00004 -0.00070 -0.00079 -0.00016 -0.00024 0.00039 0.00025 0.00034 0.00040 0.00025 0.00034 0.00036 0.00022 0.00031 0.00186 0.00204 0.00170 0.00187 0.00171 0.00189 0.00022 0.00031 0.00023 0.00032 0.00019 0.00028 -0.00007 0.00013 -0.00024 -0.00004 -0.00005 -0.00038 0.00011 -0.00021 0.00017 0.00012 -0.00003 -0.00008 -0.00012 -0.00009 0.00022 0.00024 0.00001 0.00003 0.00005 0.00007 0.00007 0.00004 0.00004 0.00002 3.47048 3.43749 2.39590 2.37767 2.80036 2.80082 2.61463 2.69542 2.65573 1.93710 2.90828 2.08414 2.09784 2.88182 2.08488 2.08464 2.88427 2.09258 2.08203 2.67145 2.68727 2.66337 2.66383 2.07117 2.65951 2.06442 2.66305 2.06581 2.08538 2.12180 2.06572 2.22559 2.00120 2.04948 1.93651 1.88874 1.91562 1.91944 1.92435 1.87793 1.96901 1.86515 1.88858 1.90837 1.93255 1.89785 1.95486 1.92291 1.93694 1.88033 1.88855 1.87759 2.16564 2.07868 2.03887 2.17319 2.09904 2.01094 2.12240 2.17710 1.98303 2.09947 2.03448 2.14923 2.12843 2.06096 2.09380 2.05299 2.11439 2.11580 2.06889 2.10994 2.10433 2.07099 2.08425 2.12794 2.62799 0.52068 -1.52405 -0.66980 -2.77711 1.46135 -1.55768 2.62764 0.58661 1.73510 -0.36276 -2.40380 -3.02003 0.11591 -0.03293 3.10300 -2.88374 0.26324 0.12736 -3.00884 3.08943 -0.01484 0.08146 -3.02281 0.86852 -1.22416 2.98133 2.95758 0.86490 -1.21279 -1.25753 2.93297 0.85528 1.81840 -1.32251 -2.39192 0.75035 -0.30116 2.84112 2.62463 -0.55564 -1.54115 1.56176 0.48410 -2.69618 0.00312 -3.13973 -3.13915 0.00119 3.13709 -0.00443 -0.00387 3.13780 -3.14140 0.00208 0.00140 -3.13830 0.00384 3.13864 -3.13783 -0.00303 -3.14112 -0.00148 -0.00142 3.13822 3.13857 -0.00106 0.00374 -3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.009979 0.002908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.683406e-08 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 14 15 15 16 16 13 17 11 12 7 8 11 11 12 24 9 18 19 10 20 21 12 22 23 13 14 15 16 25 17 26 17 27 1.8365 1.819 1.2679 1.2583 1.4819 1.4822 1.3836 1.4263 1.4053 1.0251 1.539 1.1029 1.1101 1.525 1.1033 1.1031 1.5263 1.1073 1.1018 1.4137 1.422 1.4094 1.4096 1.096 1.4073 1.0925 1.4092 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 7 7 8 11 11 12 5 5 5 9 9 18 5 5 5 10 10 20 7 7 7 12 12 22 8 8 13 3 3 5 4 4 6 1 1 10 10 10 16 13 13 17 14 14 17 2 2 15 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 8 11 11 12 24 24 9 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 13 14 14 5 6 6 6 9 9 10 15 15 16 25 25 17 26 26 17 27 27 15 16 16 119.49 121.5758 118.3463 127.5166 114.6656 117.4247 110.9586 108.2161 109.7536 109.9718 110.2558 107.6016 112.8294 106.8716 108.1958 109.331 110.7228 108.7455 112.0095 110.1774 110.9729 107.7249 108.2093 107.5832 124.0778 119.1051 116.8171 124.5113 120.2615 115.2264 121.6044 124.7374 113.62 120.2928 116.565 123.1422 121.9501 118.0757 119.9742 117.6289 121.1437 121.2273 118.5398 120.8888 120.5702 118.6568 119.4217 121.9214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 12 12 24 24 11 11 24 24 5 5 5 18 18 18 19 19 19 5 5 20 20 21 21 7 7 22 22 23 23 8 8 14 14 8 8 13 13 1 1 10 10 10 10 25 25 13 13 26 26 14 14 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 18 19 9 18 19 10 20 21 10 20 21 3 6 3 6 3 5 3 5 4 9 4 9 12 22 23 12 22 23 12 22 23 13 14 13 14 13 14 4 6 4 6 4 6 1 15 1 15 16 25 16 25 17 26 17 26 17 27 17 27 2 16 2 16 2 15 2 150.6038 29.8662 -87.2912 -38.3347 -159.0723 83.7704 -89.4067 150.3956 33.4474 99.2437 -20.954 -137.9022 -173.0527 6.6222 -1.8924 177.7825 -165.2555 15.0546 7.2981 -172.3917 177.0515 -0.805 4.6762 -173.1803 49.74 -70.1536 170.7985 169.434 49.5404 -69.5075 -72.0719 168.0344 48.9866 104.0798 -75.8909 -137.1443 42.885 -17.3532 162.676 150.3679 -31.8537 -88.3147 89.4637 27.726 -154.4956 0.1825 -179.9011 -179.8462 0.0703 179.7451 -0.2321 -0.2278 179.795 -179.9987 0.1123 0.082 -179.8071 0.2264 179.8361 -179.7968 -0.1872 -179.9733 -0.0863 -0.0844 179.8026 179.8231 -0.063 0.2122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.03589999999986 AuxInfo=1/0/N:14,16,9,7,15,8,10,17,13,12,11,2,1,6,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClClO1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s3s5s6;s4s6s9;s1s10;s10;s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355402 0.000000 5.745495 7.032789 0.000000 7.050623 8.841938 4.563073 0.000000 3.892776 6.728637 2.310292 4.094274 0.000000 6.050026 7.776591 2.299123 2.273189 2.413925 0.000000 3.718691 7.172682 3.651116 3.620205 1.486952 2.816448 0.000000 3.105159 6.025957 2.802686 5.532425 1.485594 3.760441 2.557261 0.000000 4.667301 7.239860 4.064434 2.424169 2.503304 2.469660 1.529969 3.733495 0.000000 2.719251 4.517402 3.410857 5.977345 2.486324 4.361987 3.298872 1.509157 4.084399 0.000000 5.149652 7.028572 1.219798 3.602225 1.404085 1.431950 2.517930 2.475515 2.873931 3.201086 0.000000 5.950731 7.955739 3.600997 1.209645 2.896759 1.420161 2.525491 4.324641 1.510133 4.803013 2.524934 0.000000 1.727307 3.977665 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 N 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 0.74381 1.22404 0.97450 1.00948 1.08712 0.92921 1.80291 1.79647 1.78966 0.22698 0.22762 0.22790 0.92854 0.84575 0.76238 0.94681 0.81889 0.66678 0.74381 1.22404 0.97436 1.00994 1.08851 0.92399 1.79134 1.79421 1.80341 0.22787 0.22777 0.22692 0.78267 0.81764 0.93584 0.70124 0.76954 0.94938 1.13241 0.85928 0.96573 0.84309 1.18589 1.16956 1.06795 0.40575 0.40400 0.21990 1.13244 0.85923 0.97455 0.82651 1.07322 1.03553 1.30275 0.25838 0.29424 0.42241 1.15921 0.83110 0.82230 0.68001 1.01695 1.11778 0.93729 0.19022 0.33838 0.02522 1.15922 0.83104 0.83027 0.73397 1.03663 1.08118 0.99001 0.27418 0.34149 0.14524 1.17430 0.81428 0.72982 0.64387 0.95466 0.90017 0.78139 0.20735 0.10409 0.07338 1.17427 0.81419 0.72314 0.74429 0.78262 0.88899 0.97972 0.03405 0.14087 0.32359 1.17420 0.81421 0.72605 0.64365 0.90912 0.88155 0.91423 0.13842 0.08928 0.19487 1.17433 0.81394 0.75580 0.31165 0.86768 0.85799 0.88684 -0.08283 0.02431 -0.25811 1.17442 0.81442 0.79314 0.12536 0.82710 0.81613 0.87902 0.12556 0.13299 0.06511 1.17454 0.81409 0.79680 0.22874 0.85548 0.78255 0.85639 0.10246 0.11256 0.12088 1.17436 0.81380 0.74507 0.70911 0.92845 0.84546 0.82707 0.16186 0.14844 0.03204 1.17438 0.81397 0.75584 0.55850 0.88346 0.83174 0.90721 0.14372 0.09635 0.16633 1.17432 0.81402 0.74921 0.50288 0.88582 0.84587 0.90983 0.13855 0.07732 0.11529 1.17434 0.81405 0.75151 0.51631 0.86686 0.86606 0.90157 0.04719 0.18444 0.11520 1.17438 0.81397 0.75572 0.61292 0.82776 0.82973 0.94086 0.04854 0.09232 0.04916 0.50741 0.24642 0.50963 0.24805 0.49973 0.22724 0.50711 0.24136 0.50276 0.24138 0.50226 0.24710 0.47933 0.16705 0.50621 0.19480 0.50875 0.21268 0.51220 0.22555 1.4537 -1.6749 1.6731 2.7781 -127.4656 -115.5266 -111.5500 6.8901 0.5218 -5.0461 -9.2849 2.6541 6.6307 6.8901 0.5218 -5.0461 -82.7593 -69.7341 -25.4569 -29.5593 -62.2056 -29.7340 -34.8192 -7.1793 -22.6087 19.6257 -5286.9042 -1194.5848 -1189.5124 -29.1891 286.5922 -157.9627 130.1078 19.8827 117.5741 -1142.9937 -991.4962 -385.8021 -27.7374 42.2904 -53.2523 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 0 263.03589999999986 AuxInfo=1/0/N:14,16,9,7,15,8,10,17,13,12,11,2,1,6,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClClO1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s3s5s6;s4s6s9;s1s10;s10;s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536083 0.000000 5.965429 7.524004 0.000000 7.486792 9.720182 4.651196 0.000000 4.018700 6.880726 2.347270 4.145720 0.000000 6.301989 8.438619 2.337681 2.326221 2.372915 0.000000 3.898931 7.443451 3.685973 3.690886 1.481891 2.771471 0.000000 3.210811 6.178879 2.817939 5.626790 1.482216 3.740922 2.560370 0.000000 5.077003 7.858008 4.145271 2.470139 2.489192 2.454241 1.539006 3.819672 0.000000 2.826746 4.654644 3.616275 6.340972 2.505328 4.603202 3.385399 1.525019 4.373423 0.000000 5.353308 7.492210 1.267925 3.667975 1.383560 1.426317 2.501480 2.461417 2.897843 3.386075 0.000000 6.322917 8.699142 3.651783 1.258261 2.891661 1.405281 2.541429 4.371709 1.526328 5.106912 2.539782 0.000000 1.836501 4.086249 4.996773 7.147920 3.518605 5.700108 3.930630 2.596196 4.911501 1.413701 4.614166 5.945020 0.000000 4.127968 4.101985 3.478537 6.612008 3.221276 4.785610 4.316649 2.541178 4.985849 1.422039 3.598640 5.452337 2.415502 0.000000 2.770213 2.782971 5.992248 8.075909 4.737467 6.734716 5.130487 3.899123 5.884297 2.482628 5.702584 6.930547 1.409364 2.827174 0.000000 4.642277 2.795219 4.767716 7.590611 4.509769 5.958984 5.431276 3.854915 5.941102 2.476055 4.894217 6.498395 2.806548 1.409644 2.462477 0.000000 4.081989 1.819044 5.866233 8.251524 5.111764 6.817533 5.751067 4.359889 6.318769 2.835611 5.787833 7.149508 2.409682 2.423038 1.407347 1.409206 0.000000 2.967181 6.861391 4.441732 4.583246 2.105744 3.795738 1.102884 2.636770 2.178158 3.104004 3.361824 3.485620 3.251886 4.220101 4.408002 5.170806 5.224671 0.000000 4.323458 8.416342 4.107831 3.897951 2.130816 3.124220 1.110125 3.052865 2.187217 4.161311 2.979620 2.899414 4.683373 5.189220 5.973461 6.380226 6.690817 1.785833 0.000000 4.116577 6.607284 2.357609 6.036615 2.088868 3.899544 3.399590 1.103267 4.576796 2.157958 2.498907 4.821058 3.381888 2.719992 4.571339 4.090267 4.821904 3.670522 3.737381 0.000000 2.672889 6.675362 3.732256 6.092819 2.105950 4.401054 2.653358 1.103134 4.131247 2.175578 3.262348 4.860983 2.731263 3.442763 4.131514 4.636338 4.883372 2.511020 2.843087 1.793415 0.000000 5.016650 7.070023 4.368684 2.962468 2.833062 2.938176 2.184129 3.998240 1.107348 4.158485 3.238011 2.141270 4.595179 4.585244 5.349987 5.333661 5.660556 2.456778 3.097958 4.809393 4.456779 0.000000 5.483147 8.595615 5.183291 2.635202 3.442738 3.332905 2.190021 4.696342 1.101751 5.261601 3.922054 2.143483 5.610439 5.982422 6.558958 6.879935 7.118293 2.592775 2.471535 5.506424 4.817223 1.782467 0.000000 7.262088 9.092776 2.501738 2.543235 3.273783 1.025074 3.785195 4.525950 3.391950 5.383982 2.074963 2.086275 6.567587 5.384796 7.560694 6.533033 7.516870 4.818085 4.043358 4.486616 5.235776 3.817232 4.185840 0.000000 4.991290 4.970351 2.671076 6.295953 3.153859 4.295732 4.459795 2.704458 5.032471 2.165754 3.101641 5.185238 3.406032 1.096014 3.923149 2.175345 3.421138 4.628214 5.267598 2.531842 3.749321 4.728065 6.101544 4.726068 0.000000 2.883835 2.922045 7.027020 8.821713 5.601539 7.636408 5.793528 4.779719 6.533340 3.469348 6.660037 7.706689 2.184568 3.919615 1.092451 3.454000 2.183625 4.932462 6.582388 5.511060 4.831127 5.987768 7.078127 8.504825 5.015577 0.000000 5.735276 2.930234 5.116477 8.032558 5.267572 6.405151 6.267923 4.723746 6.631719 3.466502 5.414141 7.018391 3.899710 2.182737 3.449912 1.093178 2.178966 6.110327 7.234734 4.804500 5.590096 5.968916 7.605699 6.845047 2.518459 4.354073 0.000000 0.6032926 0.1915781 0.1729519 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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 42580 LenC2= 7431 LenP2D= 24095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.19D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1603.84464915700 -1603.67773194735 0.166917209651 -1604.10057749395 -0.422845546600 -1604.17402834703 -0.073450853084 -1604.21366592528 -0.039637578253 -1604.22219618525 -0.008530259966 -1604.22303159120 -0.000835405945 -1604.22308418929 -0.000052598093 -1604.22309865465 -0.000014465367 -1604.22299309484 0.000105559816 -1604.22299309700 -0.000000002166 -1604.22299364657 -0.000000549566 -1604.22299400490 -0.000000358328 -1604.22299407242 -0.000000067518 -1604.22299407541 -0.000000002989 -1604.22299407575 -0.000000000341 -1604.22299407578 -0.000000000037 -1604.22299407576 0.000000000023 -1604.22299408 18 1.599241503684e+03 -6.601729780688e+03 1.988479947456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71924267e-01 -6.58939604e-01 6.58250786e-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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002328964 -0.027482180 0.039846823 0.035599901 0.030177679 -0.001840264 0.014531499 -0.008391503 -0.065199703 -0.055388421 0.045885591 0.019539191 0.001000895 0.013696933 0.002949389 0.011157742 -0.009790689 0.013534707 -0.003229586 -0.012198323 0.002763577 -0.008848623 -0.018360071 -0.011562015 0.008042880 0.004462782 0.013109329 -0.005717901 -0.006727040 -0.002322509 -0.014899889 0.000168112 0.054095429 0.036360115 -0.034530484 -0.027016422 0.005369566 0.018179991 -0.022763805 -0.005738985 0.000365495 -0.010378410 0.002930233 0.000289071 0.003958854 -0.000758718 0.004706180 -0.007020889 -0.019031086 -0.015640681 0.000308644 -0.004441342 0.000652640 -0.006703983 0.003163406 0.004314170 0.001479122 -0.000683380 0.007432007 0.009302005 -0.001684830 0.007451513 -0.001875274 -0.001687467 -0.003110671 -0.003214859 -0.001204512 -0.001237434 -0.006934993 0.004046335 -0.000466457 0.003749339 0.001962869 -0.001060975 0.002551529 0.000622104 0.000121486 0.000648943 0.000856157 0.001092859 -0.001003754 0.065199703 0.017500717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.24438149175 -1604.24441187228 -0.000030380529 -1604.24441180987 0.000000062405 -1604.24441202887 -0.000000218997 -1604.24441205779 -0.000000028921 -1604.24441206810 -0.000000010307 -1604.24441206853 -0.000000000430 -1604.24441206859 -0.000000000065 -1604.24441206863 -0.000000000034 -1604.24441207 9 1.598461783910e+03 -6.524626045486e+03 1.950294190252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 N 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 0.74384 1.22401 0.97480 1.00995 1.08831 0.93374 1.80275 1.79549 1.78916 0.22734 0.22813 0.22848 0.92250 0.82789 0.74898 0.96517 0.83745 0.71385 0.74384 1.22401 0.97468 1.01028 1.09019 0.92758 1.78870 1.79552 1.80319 0.22846 0.22808 0.22728 0.74393 0.82908 0.92898 0.69391 0.83146 0.96619 1.13251 0.85920 0.97004 0.86349 1.23069 1.12347 1.02854 0.43276 0.41173 0.23663 1.13254 0.85915 0.97798 0.85161 1.05952 1.02268 1.28875 0.25954 0.33033 0.43343 1.15916 0.83115 0.82024 0.66955 1.00553 1.13745 0.94449 0.17018 0.36074 0.02441 1.15920 0.83105 0.83147 0.72305 1.01252 1.10461 1.00014 0.22196 0.36819 0.14467 1.17430 0.81428 0.73172 0.63907 0.94965 0.91366 0.77750 0.17920 0.13133 0.06457 1.17425 0.81418 0.72588 0.73610 0.79090 0.87829 0.99142 0.03165 0.14198 0.29453 1.17422 0.81421 0.72674 0.64410 0.89467 0.88790 0.91784 0.11092 0.11855 0.19429 1.17438 0.81398 0.75657 0.34478 0.87243 0.84524 0.87193 -0.13634 0.04263 -0.24135 1.17446 0.81445 0.79317 0.12627 0.82659 0.80397 0.87374 0.13171 0.14319 0.05706 1.17459 0.81414 0.79535 0.25130 0.86338 0.75374 0.84769 0.08833 0.12489 0.14146 1.17451 0.81381 0.74209 0.75638 0.92519 0.81207 0.78995 0.12451 0.15630 0.04450 1.17440 0.81401 0.75594 0.56863 0.89426 0.82026 0.89394 0.14732 0.11029 0.16564 1.17434 0.81405 0.75187 0.51486 0.89335 0.83327 0.90246 0.12523 0.08399 0.11799 1.17437 0.81409 0.75330 0.52387 0.86979 0.85476 0.89534 0.02707 0.19089 0.12332 1.17451 0.81399 0.75187 0.65038 0.79349 0.81614 0.92205 0.02887 0.11354 0.03664 0.51206 0.23671 0.51195 0.24414 0.50486 0.21747 0.51079 0.24034 0.50516 0.23598 0.50611 0.24078 0.48184 0.15985 0.50859 0.20409 0.50663 0.20965 0.51008 0.22610 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 Cl Cl O O N N C C C C C C C C C C C H H H H H H H H H H -0.061841 -0.035367 -0.289050 -0.215538 -0.122901 -0.396858 -0.375280 -0.579179 -0.483420 0.655770 0.255396 0.145132 -0.339303 -0.344681 -0.211409 -0.226814 -0.101474 0.251232 0.243907 0.277671 0.248869 0.258850 0.253112 0.358315 0.287321 0.283720 0.263819 0.00000 6.25651509e-01 -5.75828259e-01 6.21409930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5902 -1.4636 1.5795 2.6769 -133.7003 -115.2220 -112.8174 7.2829 -0.1563 -4.7567 -13.1204 5.3579 7.7625 7.2829 -0.1563 -4.7567 -73.9566 -48.8908 -23.6225 -41.3321 -65.8581 -32.4676 -37.6863 -0.5729 -21.0607 17.8405 -6439.0843 -1078.1389 -1206.0503 13.2916 386.6587 -153.0423 148.9385 43.9417 128.9827 -1273.5210 -1149.9456 -370.5173 -26.4235 42.7590 -46.4301 0 -1604.2444121 6.703E-9 2.378E-5 -9.7547067,3.9834745,5.7712322,5.414665,-0.1161947,-3.5364875 C01 [X(C11H10Cl2N2O2)] 0.6256515 -0.5758283 0.6214099 @ -0.000012567 -0.000005759 0.000009398 0.000002823 -0.000008659 0.000007802 -0.000008152 0.000005760 0.000075565 0.000058779 -0.000017640 -0.000023262 0.000048514 -0.000001202 0.000000403 -0.000002861 -0.000014295 -0.000011650 -0.000006463 0.000007975 0.000001346 -0.000011950 0.000021767 0.000003901 -0.000009131 -0.000003349 -0.000040459 0.000009231 -0.000007490 0.000030166 0.000006630 0.000000202 -0.000126397 -0.000058739 0.000052241 0.000059898 -0.000012164 -0.000012887 -0.000011266 -0.000022882 -0.000001245 0.000007344 0.000008902 -0.000005160 0.000016774 0.000002001 -0.000005298 -0.000007073 0.000015372 0.000000405 0.000009602 -0.000009863 -0.000006193 -0.000003873 -0.000008822 0.000003365 -0.000002566 -0.000004176 -0.000006242 0.000003661 -0.000012278 -0.000006101 -0.000005626 0.000002998 0.000001232 0.000007906 -0.000005992 0.000013319 -0.000002115 0.000010199 0.000001890 -0.000008770 0.000013193 0.000002543 -0.000003580 -0.000002711 -0.000005944 0.000006256 0.000010111 -0.000003233 0.000006614 263.03589999999986 AuxInfo=1/0/N:14,16,9,7,15,8,10,17,13,12,11,2,1,6,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClClO1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s3s5s6;s4s6s9;s1s10;s10;s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000229983 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03589999999986 0 1 AuxInfo=1/0/N:14,16,9,7,15,8,10,17,13,12,11,2,1,6,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClClO1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s3s5s6;s4s6s9;s1s10;s10;s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16601.inp" -scrdir="/scratch/" chk=000229983-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 000229983 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000060 0.082258 0.032692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.664163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.6256302063 206 472 206 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 263.03589999999986 AuxInfo=1/0/N:14,16,9,7,15,8,10,17,13,12,11,2,1,6,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClClO1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s3s5s6;s4s6s9;s1s10;s10;s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536083 0.000000 5.965429 7.524004 0.000000 7.486792 9.720183 4.651196 0.000000 4.018700 6.880726 2.347270 4.145720 0.000000 6.301989 8.438620 2.337682 2.326221 2.372915 0.000000 3.898930 7.443451 3.685973 3.690887 1.481891 2.771472 0.000000 3.210811 6.178879 2.817939 5.626790 1.482216 3.740922 2.560370 0.000000 5.077002 7.858008 4.145271 2.470140 2.489192 2.454242 1.539006 3.819671 0.000000 2.826746 4.654645 3.616274 6.340972 2.505328 4.603202 3.385398 1.525018 4.373423 0.000000 5.353307 7.492210 1.267925 3.667975 1.383559 1.426318 2.501480 2.461417 2.897843 3.386075 0.000000 6.322916 8.699142 3.651783 1.258262 2.891660 1.405281 2.541429 4.371709 1.526328 5.106911 2.539782 0.000000 1.836501 4.086249 4.996773 7.147921 3.518605 5.700108 3.930630 2.596195 4.911501 1.413702 4.614166 5.945020 0.000000 4.127968 4.101985 3.478537 6.612008 3.221276 4.785611 4.316648 2.541177 4.985849 1.422038 3.598639 5.452337 2.415502 0.000000 2.770213 2.782971 5.992248 8.075910 4.737468 6.734717 5.130487 3.899123 5.884297 2.482629 5.702584 6.930547 1.409364 2.827173 0.000000 4.642278 2.795218 4.767716 7.590611 4.509769 5.958985 5.431277 3.854916 5.941103 2.476055 4.894218 6.498395 2.806549 1.409644 2.462477 0.000000 4.081990 1.819044 5.866233 8.251524 5.111764 6.817533 5.751067 4.359889 6.318768 2.835612 5.787832 7.149507 2.409682 2.423038 1.407347 1.409206 0.000000 2.967180 6.861390 4.441731 4.583246 2.105744 3.795739 1.102884 2.636770 2.178158 3.104004 3.361824 3.485620 3.251885 4.220100 4.408002 5.170805 5.224671 0.000000 4.323457 8.416342 4.107830 3.897951 2.130816 3.124221 1.110124 3.052864 2.187216 4.161311 2.979619 2.899414 4.683373 5.189219 5.973461 6.380226 6.690817 1.785833 0.000000 4.116577 6.607284 2.357608 6.036615 2.088869 3.899544 3.399590 1.103268 4.576796 2.157958 2.498907 4.821058 3.381889 2.719992 4.571340 4.090268 4.821904 3.670522 3.737381 0.000000 2.672889 6.675362 3.732255 6.092819 2.105950 4.401054 2.653357 1.103134 4.131246 2.175578 3.262347 4.860983 2.731263 3.442762 4.131515 4.636339 4.883373 2.511020 2.843087 1.793415 0.000000 5.016650 7.070024 4.368684 2.962469 2.833062 2.938176 2.184130 3.998240 1.107348 4.158485 3.238011 2.141269 4.595179 4.585244 5.349988 5.333661 5.660556 2.456779 3.097958 4.809394 4.456780 0.000000 5.483147 8.595616 5.183291 2.635203 3.442738 3.332906 2.190022 4.696342 1.101751 5.261601 3.922054 2.143483 5.610439 5.982422 6.558959 6.879936 7.118294 2.592776 2.471535 5.506425 4.817224 1.782467 0.000000 7.262087 9.092776 2.501738 2.543235 3.273782 1.025073 3.785195 4.525949 3.391950 5.383982 2.074964 2.086275 6.567587 5.384796 7.560694 6.533033 7.516869 4.818085 4.043358 4.486615 5.235776 3.817232 4.185840 0.000000 4.991290 4.970351 2.671075 6.295953 3.153859 4.295732 4.459795 2.704458 5.032471 2.165754 3.101640 5.185238 3.406033 1.096015 3.923150 2.175346 3.421138 4.628213 5.267598 2.531842 3.749322 4.728066 6.101544 4.726067 0.000000 2.883836 2.922045 7.027021 8.821714 5.601540 7.636409 5.793528 4.779719 6.533340 3.469349 6.660038 7.706689 2.184568 3.919615 1.092451 3.454001 2.183625 4.932462 6.582389 5.511061 4.831128 5.987768 7.078128 8.504825 5.015578 0.000000 5.735276 2.930234 5.116477 8.032559 5.267572 6.405151 6.267923 4.723745 6.631718 3.466502 5.414141 7.018390 3.899710 2.182737 3.449912 1.093177 2.178966 6.110327 7.234734 4.804500 5.590096 5.968916 7.605699 6.845046 2.518459 4.354074 0.000000 C11H10Cl2N2O2 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 0 263.03589999999986 AuxInfo=1/0/N:14,16,9,7,15,8,10,17,13,12,11,2,1,6,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27ClClO1O1NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s3s5s6;s4s6s9;s1s10;s10;s13;s14;s2s15s16;s7;s7;s8;s8;s9;s9;s6;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6032926 0.1915781 0.1729519 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= 8515 NPrTT= 42580 LenC2= 7431 LenP2D= 24095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.19D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1603.87686612555 -1603.09235818019 0.784507945355 -1603.75102184103 -0.658663660839 -1604.22179365980 -0.470771818768 -1604.22090516896 0.000888490843 -1604.21580733766 0.005097831294 -1604.24361577345 -0.027808435789 -1604.24441800409 -0.000802230641 -1604.24444889501 -0.000030890917 -1604.24445985905 -0.000010964035 -1604.24444772831 0.000012130732 -1604.24444700073 0.000000727585 -1604.24444822338 -0.000001222653 -1604.24444838378 -0.000000160399 -1604.24444846280 -0.000000079015 -1604.24444846548 -0.000000002684 -1604.24444846581 -0.000000000333 -1604.24444846588 -0.000000000070 -1604.24444846588 0.000000000006 -1604.24444847 19 1.598461634019e+03 -6.524625804437e+03 1.950294091746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746171. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 2.91D+02 6.14D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 8.12D+01 1.55D+00. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 5.05D-01 7.98D-02. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 5.71D-04 2.81D-03. 70 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 1.25D-07 2.47D-05. 11 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 1.24D-11 2.87D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 2.79D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.194 7.210 154.660 -9.976 9.798 113.224 310.760 12.551 313.686 -25.106 36.567 214.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1615.800S Thu Jan 4 23:21:48 2018 -100.72914 -100.72047 -18.76322 -18.75417 -14.05756 -14.05741 -10.04945 -10.03183 -9.99586 -9.99196 -9.96860 -9.96247 -9.95315 -9.94825 -9.94090 -9.93899 -9.93655 -9.20811 -9.19945 -7.03371 -7.02534 -7.02023 -7.01990 -7.01145 -7.01103 -0.99090 -0.96974 -0.89260 -0.85886 -0.84256 -0.80916 -0.77315 -0.74210 -0.71673 -0.69972 -0.65460 -0.64145 -0.59374 -0.58280 -0.55734 -0.52916 -0.50498 -0.48730 -0.46623 -0.46181 -0.44949 -0.43482 -0.41729 -0.41571 -0.41170 -0.39713 -0.38957 -0.38606 -0.38258 -0.37928 -0.36549 -0.35429 -0.35292 -0.34143 -0.33107 -0.32961 -0.29645 -0.29535 -0.28501 -0.25619 -0.25236 -0.24545 -0.24002 -0.22764 -0.22369 -0.07592 -0.07213 -0.06870 -0.05495 -0.01395 -0.00473 0.04727 0.06217 0.07163 0.07458 0.08673 0.09633 0.10332 0.11362 0.12121 0.12309 0.13298 0.13571 0.14160 0.15229 0.16102 0.16833 0.17510 0.19479 0.19977 0.21922 0.22563 0.22765 0.24396 0.26021 0.26235 0.26680 0.26944 0.27732 0.29560 0.30566 0.30775 0.32385 0.32716 0.33229 0.33281 0.33617 0.34325 0.35065 0.35685 0.36649 0.37440 0.38538 0.38903 0.39843 0.40071 0.41961 0.42655 0.43191 0.44039 0.47115 0.47956 0.48737 0.49540 0.51432 0.52085 0.52633 0.54277 0.58274 0.58566 0.60239 0.62033 0.63614 0.65516 0.67052 0.68287 0.68390 0.69076 0.70958 0.72691 0.73473 0.74953 0.75468 0.77301 0.78653 0.79801 0.79913 0.83294 0.84268 0.86394 0.88613 0.89286 0.90802 0.93122 0.96042 0.97410 0.98974 0.99782 1.01484 1.02467 1.04303 1.08408 1.10124 1.11967 1.14934 1.15531 1.18836 1.22415 1.26872 1.28976 1.32465 1.38076 1.41282 1.48992 1.64085 1.70936 5.85600 5.86899 5.88346 5.89208 5.89314 5.92003 8.76002 8.84793 22.24423 22.34132 22.40759 22.48204 22.52452 22.54649 22.58373 22.61398 22.64026 22.65970 22.75175 31.45029 31.47330 41.52429 41.54942 217.65494 217.76014 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 Cl Cl O O N N C C C C C C C C C C C H H H H H H H H H H -0.061848 -0.035310 -0.289034 -0.215516 -0.122806 -0.397018 -0.375270 -0.579283 -0.483444 0.655517 0.255434 0.145193 -0.339293 -0.344577 -0.211295 -0.226715 -0.101611 0.251251 0.243900 0.277719 0.248908 0.258834 0.253106 0.358335 0.287345 0.283677 0.263800 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 Cl O O N N C C C C C C C C C C C -0.061848 -0.035310 -0.289034 -0.215516 -0.122806 -0.038683 0.119880 -0.052656 0.028496 0.655517 0.255434 0.145193 -0.339293 -0.057232 0.072383 0.037085 -0.101611 0.00000 -5.44127340e-01 8.98945508e-01 -7.32403533e-02 1.92193875e+02 7.21032127e+00 1.54660348e+02 -9.97609433e+00 9.79763658e+00 1.13224407e+02 -8.4041 -1.8164 0.0017 0.0023 0.0033 7.6372 14.4997 26.6498 44.3473 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 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 14.0860 26.5738 44.3438 73.4389 111.8839 158.7762 163.8446 163.9764 186.1089 193.5142 263.1710 299.0031 345.2879 368.4625 371.3635 405.5346 426.1123 438.0418 460.9524 483.5490 530.1562 561.6664 581.5963 637.4343 671.4670 674.4913 692.0072 730.1475 748.9806 766.5745 808.7974 824.5479 849.2836 865.3612 914.4946 946.9194 978.4648 1011.1595 1021.7401 1051.7625 1082.3708 1112.5044 1143.9133 1159.7836 1195.6132 1205.1205 1231.5790 1265.7531 1283.8516 1305.3773 1321.9838 1349.2516 1358.0923 1369.0109 1369.9031 1378.0804 1433.3978 1441.9894 1452.9451 1469.6142 1490.8692 1566.3563 1593.8727 1634.3772 1652.9542 2964.7972 3006.0234 3028.6474 3069.6377 3089.9715 3099.6467 3142.2658 3178.1208 3184.6266 3525.0629 5.7470 10.5038 7.4102 7.0328 5.9083 5.8184 7.7791 6.1315 7.2214 4.1008 4.1908 7.5959 3.6343 9.4600 8.0292 6.1690 3.6346 3.0331 3.1169 5.6445 4.1956 4.2319 3.3613 6.2331 2.7922 5.0706 5.4363 5.2561 2.2794 2.4326 2.5408 3.5753 1.6149 1.4000 2.2545 2.2638 1.3582 2.0197 3.9157 2.0635 2.4923 3.2270 1.6850 1.7088 1.4161 2.6582 1.9295 1.5402 1.6968 2.0009 1.3707 2.0456 1.5983 1.8711 2.1971 4.3854 1.9712 1.1092 1.8134 1.3969 1.1408 7.5947 7.2178 8.2414 5.6407 1.0693 1.0653 1.0592 1.0951 1.1044 1.0966 1.0914 1.0955 1.0937 1.0768 0.0007 0.0044 0.0086 0.0223 0.0436 0.0864 0.1230 0.0971 0.1474 0.0905 0.1710 0.4001 0.2553 0.7567 0.6524 0.5977 0.3888 0.3429 0.3902 0.7776 0.6948 0.7866 0.6699 1.4922 0.7417 1.3591 1.5338 1.6509 0.7534 0.8422 0.9793 1.4322 0.6863 0.6177 1.1109 1.1959 0.7662 1.2167 2.4085 1.3449 1.7203 2.3531 1.2991 1.3543 1.1927 2.2746 1.7243 1.4538 1.6479 2.0088 1.4114 2.1941 1.7368 2.0662 2.4293 4.9070 2.3863 1.3589 2.2555 1.7775 1.4940 10.9785 10.8035 12.9705 9.0804 5.5380 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