Gaussian 09 GINC-KIMIK2030 CBGUSER 000240060 EM64L-G09RevD.01 2-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 275.04659999999984 0 1 AuxInfo=1/0/N:14,11,17,16,18,13,7,15,8,12,9,10,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:28ClClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s3s7;s6;s4s5s6;s8;s1s9;s9;s11;s2s13;s12;s15s16;s3s14;s7;s7;s5;s6;s11;s13;s16;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10915.inp" -scrdir="/scratch/" chk=000240060.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 000240060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 16 14 14 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 14 14 15 16 16 17 18 12 15 8 18 10 7 10 21 9 10 22 8 19 20 11 12 13 14 23 16 15 24 18 26 17 17 25 27 28 1.7236 1.7244 1.4056 1.3966 1.2167 1.4875 1.4193 1.0196 1.4207 1.4268 1.0246 1.4835 1.1257 1.1187 1.3729 1.4169 1.4087 1.4417 1.0725 1.3962 1.392 1.101 1.3709 1.0731 1.3984 1.3955 1.0926 1.089 1.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 9 9 10 5 5 5 8 8 19 3 3 7 6 6 12 4 4 5 8 8 14 1 1 9 9 9 15 11 11 18 2 2 13 12 12 17 15 15 16 3 3 14 3 5 5 5 6 6 6 7 7 7 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 18 10 21 21 10 22 22 8 19 20 19 20 20 7 11 11 12 13 13 5 6 6 14 23 23 9 16 16 15 24 24 18 26 26 13 17 17 17 25 25 16 27 27 14 28 28 105.7036 117.0431 114.2753 119.8844 124.4597 116.6943 118.5196 111.8104 109.8069 107.4435 110.5683 110.5102 106.518 114.5723 110.1973 135.2292 119.2458 122.4905 118.2571 122.3865 123.9649 113.5342 106.7569 128.0632 125.1766 120.62 117.8304 121.5495 119.0963 120.5147 120.3889 106.7904 125.1936 128.0158 118.6232 118.581 122.7958 119.9852 119.86 120.1548 118.316 120.8761 120.808 110.5517 113.1255 136.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 10 10 10 21 21 21 7 7 21 21 10 10 22 22 9 9 22 22 5 5 19 19 20 20 3 3 7 7 6 6 13 13 6 6 12 12 8 8 23 23 1 1 9 9 9 9 24 24 11 11 26 26 2 2 13 13 12 12 25 25 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 18 18 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 17 7 11 14 28 8 19 20 8 19 20 4 6 4 6 12 13 12 13 4 5 4 5 3 11 3 11 3 11 14 23 14 23 1 16 1 16 15 24 15 24 18 26 18 26 17 25 17 25 2 17 2 17 3 28 3 28 16 27 16 27 15 27 15 27 179.7634 0.0981 -0.1319 179.8046 107.3774 -15.7386 -131.2016 -40.1768 -163.2927 81.2443 16.8196 -166.9273 162.482 -21.2649 176.7802 -4.1777 3.4578 -177.5001 1.8655 -174.3194 175.0752 -1.1097 -100.6281 78.9258 22.0551 -158.391 139.7396 -40.7066 -0.0306 -179.3898 -179.5983 1.0425 -0.9772 178.9673 179.9401 -0.1154 -178.9456 1.1548 0.1056 -179.794 -0.0507 -179.9078 179.3321 -0.525 -179.9929 -0.0144 0.0611 -179.9605 179.959 -0.0456 -0.1413 179.8541 0.1146 -179.8008 179.9663 0.0509 179.9852 0.0043 -0.0102 -179.9911 0.0028 179.9838 -179.9755 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46766 LenC2= 7706 LenP2D= 24464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.82D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00229 0.00680 0.01189 0.01365 0.01431 0.01435 0.01603 0.01787 0.01866 0.01941 0.02008 0.02072 0.02101 0.02118 0.02133 0.02143 0.02145 0.02173 0.02314 0.04375 0.04984 0.05257 0.05424 0.06481 0.10106 0.13189 0.15293 0.15920 0.15990 0.16000 0.16004 0.16008 0.16028 0.16056 0.20288 0.21736 0.22248 0.22376 0.22515 0.23137 0.23787 0.24621 0.24769 0.24948 0.25002 0.25220 0.27564 0.29244 0.31485 0.31751 0.33050 0.33622 0.33877 0.34521 0.34727 0.34951 0.36880 0.37094 0.37592 0.38088 0.38894 0.41198 0.41670 0.41899 0.41986 0.42713 0.43634 0.43905 0.44772 0.44925 0.45961 0.46389 0.47729 0.49442 0.52971 0.60851 0.92267 RFO step: Lambda=-1.66133244D-07. 1 2 3 0.00235995 0.00000249 0.00000000 0.00000167 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.47471 3.44467 2.67288 2.65751 2.39509 2.78610 2.63100 1.92962 2.66077 2.66594 1.93644 2.83057 2.08929 2.09208 2.62116 2.69206 2.69072 2.73958 2.05722 2.64916 2.65212 2.06245 2.61461 2.05598 2.66105 2.67130 2.06608 2.06425 2.05268 1.86237 2.10773 2.05586 2.11802 2.22122 1.99632 2.06559 1.97212 1.84664 1.93358 1.95007 1.88527 1.87424 2.04814 1.90501 2.32980 2.07585 2.15673 2.05061 2.14293 2.16732 1.97294 1.87472 2.19647 2.21198 2.07337 2.06790 2.14192 2.07742 2.07107 2.13469 1.86282 2.21597 2.20440 2.06215 2.06785 2.15319 2.08686 2.09536 2.10096 2.05637 2.11773 2.10909 1.91985 2.01782 2.34551 -3.12327 -0.00162 0.00406 -3.13872 2.28902 0.15001 -1.87595 -0.79308 -2.93209 1.32514 0.06461 -3.07892 -3.13862 0.00104 3.13755 -0.00409 -0.01589 3.12566 0.03188 -3.10774 -3.09745 0.04611 -1.14452 2.02303 0.93565 -2.17998 2.99336 -0.12228 -0.00128 -3.13818 3.11591 -0.02099 0.00054 3.14157 -3.14102 0.00002 3.13994 -0.00478 -0.00169 3.13677 0.00372 -3.13795 3.14057 -0.00111 -3.14084 0.00049 0.00131 -3.14054 -3.14094 0.00215 0.00391 -3.13619 -0.00481 3.13828 3.13686 -0.00323 -3.14090 0.00002 -0.00081 3.14011 -0.00091 3.14135 3.14094 0.00002 -0.00001 -0.00003 -0.00004 0.00003 -0.00021 0.00002 0.00006 0.00002 0.00000 0.00007 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00004 0.00003 0.00006 0.00006 -0.00001 0.00003 0.00003 0.00006 -0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00002 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00010 0.00004 0.00005 0.00003 -0.00003 0.00003 -0.00001 -0.00004 -0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00003 0.00002 0.00004 0.00001 0.00000 0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00012 -0.00003 0.00000 -0.00008 0.00018 0.00005 -0.00003 -0.00001 0.00005 -0.00007 0.00006 0.00001 0.00005 0.00009 -0.00015 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00035 0.00007 -0.00047 -0.00015 -0.00036 -0.00017 -0.00022 -0.00025 -0.00006 -0.00011 -0.00018 -0.00049 -0.00029 -0.00060 0.00003 0.00011 0.00036 0.00044 -0.00081 -0.00049 -0.00116 -0.00084 -0.00262 -0.00316 -0.00280 -0.00334 -0.00267 -0.00321 0.00033 0.00012 0.00084 0.00063 0.00002 -0.00001 -0.00006 -0.00008 -0.00003 0.00017 0.00005 0.00025 -0.00061 -0.00031 -0.00039 -0.00009 0.00002 -0.00004 0.00005 -0.00002 0.00014 0.00001 -0.00006 -0.00019 0.00067 0.00026 0.00036 -0.00004 -0.00017 -0.00008 -0.00004 0.00006 0.00001 -0.00008 0.00008 -0.00002 -0.00009 -0.00014 -0.00010 0.00006 -0.00020 0.00005 0.00017 0.00001 0.00002 0.00014 -0.00003 0.00006 0.00003 -0.00006 0.00002 0.00005 -0.00005 0.00008 0.00005 0.00008 0.00007 -0.00001 0.00002 0.00003 0.00007 -0.00006 0.00002 0.00003 0.00005 0.00009 0.00015 -0.00005 -0.00010 0.00006 -0.00001 -0.00004 0.00010 0.00001 0.00003 0.00009 -0.00023 0.00000 0.00007 -0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00006 0.00003 -0.00010 0.00009 0.00001 -0.00010 0.00004 -0.00006 0.00003 0.00006 0.00008 -0.00014 0.00006 -0.00005 -0.00001 0.00006 -0.00006 0.00000 -0.00009 0.00002 0.00007 0.00001 0.00019 -0.00018 -0.00020 -0.00130 -0.00149 -0.00150 -0.00122 -0.00140 -0.00142 0.00038 0.00023 0.00030 0.00014 0.00056 0.00028 0.00041 0.00013 -0.00040 -0.00024 -0.00024 -0.00009 0.00107 0.00083 0.00122 0.00098 0.00113 0.00089 -0.00012 -0.00001 0.00010 0.00021 -0.00031 -0.00015 -0.00004 0.00011 0.00028 -0.00010 0.00001 -0.00038 0.00001 0.00016 -0.00010 0.00005 0.00000 0.00018 -0.00016 0.00003 -0.00028 -0.00008 0.00012 0.00032 0.00011 0.00013 -0.00004 -0.00002 0.00024 0.00002 0.00004 -0.00018 0.00008 0.00030 -0.00011 0.00012 -0.00009 -0.00018 -0.00015 0.00004 -0.00030 0.00009 0.00022 0.00004 -0.00001 0.00017 -0.00004 0.00002 -0.00004 -0.00007 0.00006 0.00004 -0.00005 0.00009 0.00007 0.00010 0.00010 -0.00002 0.00005 0.00005 0.00011 -0.00004 0.00001 0.00004 0.00007 0.00012 0.00020 -0.00010 -0.00011 0.00009 -0.00005 -0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00005 0.00005 0.00004 -0.00002 -0.00001 -0.00008 0.00005 0.00003 0.00009 0.00007 -0.00016 -0.00002 0.00008 -0.00005 0.00009 0.00001 -0.00009 0.00010 0.00003 -0.00013 0.00001 -0.00006 0.00005 0.00008 0.00009 -0.00016 0.00005 -0.00006 0.00001 0.00007 -0.00008 0.00001 -0.00009 0.00002 0.00007 -0.00034 0.00026 -0.00065 -0.00035 -0.00166 -0.00166 -0.00172 -0.00147 -0.00146 -0.00153 0.00021 -0.00026 0.00001 -0.00046 0.00059 0.00039 0.00077 0.00057 -0.00121 -0.00074 -0.00140 -0.00093 -0.00155 -0.00233 -0.00158 -0.00236 -0.00154 -0.00232 0.00021 0.00011 0.00094 0.00084 -0.00029 -0.00016 -0.00010 0.00003 0.00026 0.00007 0.00006 -0.00013 -0.00060 -0.00015 -0.00050 -0.00004 0.00002 0.00014 -0.00011 0.00001 -0.00014 -0.00008 0.00006 0.00012 0.00078 0.00040 0.00032 -0.00006 0.00006 -0.00006 0.00000 -0.00013 0.00009 0.00022 -0.00003 0.00010 3.47462 3.44450 2.67273 2.65755 2.39479 2.78619 2.63121 1.92966 2.66076 2.66611 1.93641 2.83059 2.08926 2.09201 2.62121 2.69209 2.69068 2.73967 2.05729 2.64926 2.65222 2.06242 2.61466 2.05603 2.66116 2.67126 2.06609 2.06429 2.05276 1.86248 2.10793 2.05576 2.11791 2.22130 1.99627 2.06556 1.97210 1.84662 1.93361 1.95009 1.88522 1.87428 2.04819 1.90499 2.32979 2.07576 2.15677 2.05065 2.14302 2.16738 1.97278 1.87470 2.19655 2.21193 2.07346 2.06790 2.14183 2.07752 2.07110 2.13456 1.86283 2.21590 2.20445 2.06222 2.06794 2.15302 2.08692 2.09530 2.10097 2.05644 2.11765 2.10910 1.91976 2.01784 2.34558 -3.12362 -0.00136 0.00341 -3.13908 2.28735 0.14835 -1.87767 -0.79455 -2.93355 1.32361 0.06481 -3.07918 -3.13861 0.00058 3.13813 -0.00370 -0.01512 3.12623 0.03067 -3.10848 -3.09885 0.04518 -1.14607 2.02070 0.93408 -2.18234 2.99182 -0.12460 -0.00107 -3.13807 3.11686 -0.02015 0.00025 3.14142 -3.14112 0.00005 3.14020 -0.00472 -0.00163 3.13663 0.00312 -3.13810 3.14007 -0.00115 -3.14082 0.00064 0.00120 -3.14053 -3.14108 0.00207 0.00396 -3.13607 -0.00403 3.13868 3.13719 -0.00328 -3.14084 -0.00004 -0.00082 3.13998 -0.00082 3.14156 3.14091 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000028 0.009592 0.002360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.142824e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 14 14 15 16 16 17 18 12 15 8 18 10 7 10 21 9 10 22 8 19 20 11 12 13 14 23 16 15 24 18 26 17 17 25 27 28 1.8387 1.8228 1.4144 1.4063 1.2674 1.4743 1.3923 1.0211 1.408 1.4108 1.0247 1.4979 1.1056 1.1071 1.3871 1.4246 1.4239 1.4497 1.0886 1.4019 1.4034 1.0914 1.3836 1.088 1.4082 1.4136 1.0933 1.0924 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 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 8 7 7 10 9 9 10 5 5 5 8 8 19 3 3 7 6 6 12 4 4 5 8 8 14 1 1 9 9 9 15 11 11 18 2 2 13 12 12 17 15 15 16 3 3 14 3 5 5 5 6 6 6 7 7 7 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 18 10 21 21 10 22 22 8 19 20 19 20 20 7 11 11 12 13 13 5 6 6 14 23 23 9 16 16 15 24 24 18 26 26 13 17 17 17 25 25 16 27 27 14 28 28 106.7058 120.7638 117.7921 121.3538 127.2663 114.3807 118.3496 112.9942 105.8044 110.7862 111.7309 108.0182 107.3858 117.35 109.1492 133.4877 118.9374 123.5712 117.4914 122.7807 124.1782 113.0411 107.4135 125.8487 126.7372 118.7952 118.4818 122.723 119.0272 118.6637 122.3089 106.7315 126.9655 126.303 118.1524 118.479 123.3685 119.5684 120.0556 120.376 117.8213 121.3369 120.8417 109.9993 115.6128 134.3879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 8 8 10 10 10 21 21 21 7 7 21 21 10 10 22 22 9 9 22 22 5 5 19 19 20 20 3 3 7 7 6 6 13 13 6 6 12 12 8 8 23 23 1 1 9 9 9 9 24 24 11 11 26 26 2 2 13 13 12 12 25 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 18 18 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 17 7 11 14 28 8 19 20 8 19 20 4 6 4 6 12 13 12 13 4 5 4 5 3 11 3 11 3 11 14 23 14 23 1 16 1 16 15 24 15 24 18 26 18 26 17 25 17 25 2 17 2 17 3 28 3 28 16 27 16 27 15 27 15 -178.9504 -0.0925 0.2325 -179.8356 131.151 8.595 -107.4838 -45.4402 -167.9962 75.925 3.7018 -176.4092 -179.8296 0.0594 179.7681 -0.2344 -0.9105 179.087 1.8266 -178.0606 -177.4711 2.6417 -65.5761 115.911 53.6091 -124.9038 171.5069 -7.006 -0.0731 -179.8042 178.5287 -1.2025 0.0307 179.9988 -179.967 0.0011 179.9056 -0.2742 -0.0968 179.7234 0.2132 -179.7915 179.9413 -0.0634 -179.9568 0.0283 0.075 -179.9399 -179.9628 0.1231 0.2238 -179.6903 -0.2756 179.8104 179.7291 -0.1849 -179.9605 0.0011 -0.0466 179.915 -0.0522 179.9859 179.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.04659999999984 AuxInfo=1/0/N:14,11,17,16,18,13,7,15,8,12,9,10,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:28ClClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s3s7;s6;s4s5s6;s8;s1s9;s9;s11;s2s13;s12;s15s16;s3s14;s7;s7;s5;s6;s11;s13;s16;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203983 0.000000 7.497879 8.133224 0.000000 5.283816 4.851126 3.873703 0.000000 5.005239 6.885482 3.325715 2.311890 0.000000 2.998926 5.164767 4.899947 2.335763 2.380591 0.000000 6.470761 7.627635 2.431203 2.784369 1.487494 3.734490 0.000000 7.025353 8.444429 1.405611 3.785840 2.460313 4.498649 1.483497 0.000000 2.732441 3.995084 5.954273 2.915144 3.731539 1.420725 4.985352 5.759526 0.000000 4.409787 5.470235 3.823723 1.216731 1.419308 1.426754 2.479283 3.426178 2.519519 0.000000 7.529996 9.652202 2.278865 5.056368 3.375545 5.368734 2.641510 1.372929 6.693855 4.511063 0.000000 1.723583 4.480997 7.123070 4.321215 4.813522 2.448086 6.180748 6.871089 1.416925 3.787417 7.651545 0.000000 4.024030 2.685292 6.169169 2.775440 4.386922 2.480561 5.373614 6.205367 1.408741 2.986006 7.312057 2.425331 0.000000 8.289580 10.117271 2.274721 5.806441 4.484831 6.199599 3.736009 2.259410 7.410311 5.389407 1.441745 8.351852 7.934135 0.000000 4.479745 1.724373 7.444336 4.108786 5.770217 3.734402 6.759899 7.565390 2.414395 4.375960 8.662490 2.756630 1.391983 9.219803 0.000000 2.677116 3.980854 8.257046 5.284361 6.114520 3.738464 7.425573 8.128373 2.455033 4.971374 8.960938 1.396175 2.814856 9.590082 2.398750 0.000000 3.983569 2.689984 8.410874 5.210900 6.531960 4.254856 7.688766 8.446305 2.834988 5.222775 9.426262 2.417463 2.449830 9.995213 1.398363 1.395480 0.000000 8.245695 9.251620 1.396625 5.193498 4.423609 5.928331 3.608073 2.233602 6.989305 5.022405 2.258327 8.037408 7.295748 1.370942 8.526976 9.175180 9.407204 0.000000 6.889145 7.059167 2.513241 2.315491 2.148199 3.955186 1.125738 2.154413 4.994672 2.542419 3.476240 6.318057 5.079910 4.327520 6.420304 7.442582 7.499083 3.865280 0.000000 7.032954 8.398944 3.290568 3.576431 2.112321 4.440149 1.118737 2.148331 5.717646 3.256742 2.936014 6.860735 6.150458 4.207017 7.530561 8.128726 8.435281 4.322066 1.798610 0.000000 4.684431 7.496995 3.616472 3.197033 1.019599 2.563671 2.121149 2.616423 3.983523 2.120396 3.134425 4.835297 4.887090 4.270688 6.227991 6.205083 6.815602 4.459312 3.017766 2.593777 0.000000 2.491217 6.045517 5.218450 3.221296 2.514935 1.024572 3.980929 4.626763 2.091898 2.116905 5.266296 2.593974 3.373521 6.162473 4.505934 3.986898 4.781949 6.106381 4.453767 4.568203 2.295680 0.000000 7.618733 10.289541 3.320910 5.637413 3.650612 5.693194 3.093862 2.202434 7.081338 4.948710 1.072471 7.939407 7.835306 2.238388 9.196937 9.297804 9.877686 3.289699 4.081049 3.066518 3.221624 5.425748 0.000000 4.915103 2.831723 5.549210 2.045899 4.080122 2.742440 4.807961 5.681228 2.184477 2.678102 6.898142 3.433267 1.101026 7.497916 2.168056 3.915700 3.441084 6.758659 4.324534 5.596348 4.764454 3.752490 7.499518 0.000000 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5.038575 4.293340 0.000000 4.883688 7.024565 3.070572 2.335713 0.000000 3.015463 5.270282 4.837083 2.367598 2.337973 0.000000 6.355321 7.865809 2.488156 2.840739 1.474339 3.722278 0.000000 7.010108 9.019381 1.414427 4.072415 2.478435 4.685255 1.497871 0.000000 2.816703 4.106522 6.038211 2.976411 3.694997 1.408017 4.998147 6.006844 0.000000 4.390883 5.632998 3.918165 1.267427 1.392263 1.410755 2.492379 3.631159 2.525533 0.000000 7.963670 10.383323 2.282902 5.406365 3.635847 5.884672 2.650884 1.387056 7.251813 4.910562 0.000000 1.838738 4.585543 7.039745 4.387090 4.754764 2.439872 6.161646 7.054810 1.424574 3.784946 8.216660 0.000000 4.131440 2.776054 6.586067 2.880979 4.417507 2.495427 5.479153 6.597855 1.423869 3.050289 7.923787 2.435057 0.000000 8.560210 11.103121 2.285368 6.280276 4.610367 6.667553 3.772592 2.286740 7.989654 5.790458 1.449725 8.886398 8.676854 0.000000 4.601390 1.822843 7.910390 4.234202 5.805276 3.751772 6.881845 7.986945 2.436457 4.448906 9.316283 2.762702 1.403443 10.033268 0.000000 2.793688 4.094279 8.300846 5.385441 6.081091 3.743860 7.446485 8.377494 2.480688 4.998701 9.575074 1.401874 2.840910 10.223018 2.416452 0.000000 4.117793 2.784535 8.705759 5.337256 6.544480 4.276266 7.776224 8.808517 2.869691 5.285216 10.089940 2.432954 2.475192 10.764875 1.408166 1.413592 0.000000 8.026640 10.267615 1.406294 5.699121 4.316665 6.100875 3.667690 2.263146 7.318448 5.275121 2.273968 8.219435 7.935776 1.383592 9.239607 9.492519 9.973480 0.000000 6.761802 7.304604 2.764159 2.321726 2.069768 3.884392 1.105607 2.166169 4.972759 2.496858 3.382330 6.271635 5.167417 4.347740 6.540218 7.450866 7.582296 4.038389 0.000000 6.859604 8.393444 3.391713 3.447387 2.134896 4.322412 1.107079 2.120166 5.583824 3.146373 2.798096 6.720671 6.055371 4.153083 7.442640 8.002327 8.336303 4.377532 1.783104 0.000000 4.460822 7.617790 3.305689 3.250416 1.021109 2.512144 2.149471 2.720013 3.917077 2.111987 3.626900 4.720132 4.898233 4.535976 6.229191 6.108285 6.777345 4.349843 2.982803 2.631291 0.000000 2.420346 6.129425 4.880568 3.257413 2.472050 1.024722 3.943920 4.705761 2.055179 2.100762 5.761694 2.539771 3.368798 6.495705 4.491498 3.940127 4.759827 6.009259 4.357166 4.499966 2.209410 0.000000 8.389410 10.917499 3.333932 5.902765 4.069621 6.366416 3.062338 2.208551 7.753170 5.395749 1.088634 8.702267 8.444607 2.274826 9.844594 10.074769 10.611918 3.327873 3.861933 2.794895 4.003277 6.210009 0.000000 4.986428 2.928030 6.142869 2.145295 4.125111 2.734485 4.945147 6.120871 2.170109 2.741798 7.472097 3.423500 1.091399 8.257431 2.190469 3.932270 3.468179 7.529238 4.455447 5.509733 4.803550 3.737818 7.991135 0.000000 2.904610 4.965130 9.100800 6.418858 6.917235 4.606676 8.328624 9.193781 3.463538 5.934657 10.336331 2.166997 3.934116 10.943981 3.416684 1.093322 2.180972 10.227440 8.412289 8.870622 6.823293 4.616175 10.823059 5.025426 0.000000 9.437946 12.187191 3.335567 7.363842 5.640697 7.692586 4.802272 3.339748 9.024644 6.854470 2.276471 9.871848 9.748153 1.087976 11.100894 11.217241 11.802783 2.209180 5.393036 5.070226 5.487552 7.458783 2.755125 9.343193 11.901926 0.000000 4.978788 2.923111 9.749712 6.342667 7.632117 5.368602 8.846824 9.883636 3.961995 6.359319 11.173462 3.428951 3.461786 11.832313 2.185436 2.185121 1.092356 11.011346 8.615461 9.400240 7.868510 5.833119 11.700608 4.368960 2.526477 12.870360 0.000000 8.382863 10.535775 2.116190 6.266600 5.084492 6.608992 4.573054 3.264684 7.723550 5.885998 3.353068 8.563347 8.306772 2.279656 9.540735 9.772761 10.237536 1.086234 4.819496 5.374718 5.114606 6.522239 4.390856 7.933977 10.476612 2.789382 11.238284 0.000000 0.5741073 0.1351122 0.1156874 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46766 LenC2= 7588 LenP2D= 23991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.60D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1641.90406127479 -1641.82044207193 0.083619202860 -1642.12419212949 -0.303750057568 -1642.12391311701 0.000279012479 -1642.22174986991 -0.097836752894 -1642.23534022383 -0.013590353922 -1642.23637075391 -0.001030530079 -1642.23652186917 -0.000151115261 -1642.23653510737 -0.000013238200 -1642.23665859793 -0.000123490563 -1642.23665760889 0.000000989046 -1642.23665914691 -0.000001538027 -1642.23665917069 -0.000000023774 -1642.23665919960 -0.000000028914 -1642.23665920018 -0.000000000577 -1642.23665920030 -0.000000000119 -1642.23665920026 0.000000000040 -1642.23665920 17 1.637073791922e+03 -6.721520763499e+03 2.017099778662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09192531e+00 -1.56812704e+00 6.58501344e-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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013963911 -0.046674136 0.012641767 -0.011088301 0.042665126 -0.012088880 0.001490307 -0.002746982 0.000740913 -0.002680064 0.060726962 -0.022078984 -0.008307511 0.015710341 0.004403685 0.003208601 0.004863259 -0.004812885 -0.000315314 -0.005093660 -0.022255119 -0.007727750 0.007527220 -0.011733403 0.014040836 -0.006658219 0.000117252 0.003756521 -0.067832018 0.018872967 0.004271940 0.002643636 0.005705246 -0.008148177 0.031764817 -0.008940067 0.007829428 0.009908105 -0.005840921 0.000712130 -0.005047827 -0.000675447 0.003780575 -0.025497001 0.007868177 -0.004885189 -0.004023210 0.002656413 -0.007957042 0.002497343 0.001474442 -0.002775709 0.006975373 0.001456952 -0.001408073 -0.013936531 0.007232565 -0.001200197 0.003930692 0.006337234 -0.002165896 -0.004286321 0.001094835 -0.001430145 0.001332202 0.000484541 0.001115314 -0.010313769 -0.005483291 -0.003924525 -0.006365656 0.003682297 -0.000191322 -0.001034398 0.000380047 0.007700701 -0.001399793 0.007816137 -0.002553486 0.001022501 0.000422204 0.004888437 0.009341947 0.010521323 0.067832018 0.014811170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1642.25729854586 -1642.25733269572 -0.000034149863 -1642.25733258398 0.000000111741 -1642.25733284967 -0.000000265683 -1642.25733288652 -0.000000036857 -1642.25733289255 -0.000000006031 -1642.25733289264 -0.000000000084 -1642.25733289271 -0.000000000068 -1642.25733289270 0.000000000008 -1642.25733289 9 1.636285513604e+03 -6.664411902502e+03 1.988952444604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726203 -100.702108 -18.835932 -18.743945 -14.055328 -14.040293 -10.044772 -9.984516 -9.979703 -9.973503 -9.970149 -9.962476 -9.958467 -9.935275 -9.926558 -9.920978 -9.920550 -9.919579 -9.205130 -9.181122 -7.030555 -7.017491 -7.016859 -7.006972 -6.993154 -6.992717 -1.024047 -0.975541 -0.886922 -0.859452 -0.818810 -0.798602 -0.754389 -0.741458 -0.721880 -0.697765 -0.667641 -0.642119 -0.598613 -0.566036 -0.554486 -0.552614 -0.531587 -0.509862 -0.494955 -0.481247 -0.459111 -0.438129 -0.435338 -0.417352 -0.410730 -0.406837 -0.396755 -0.390759 -0.388448 -0.376820 -0.366914 -0.362710 -0.357478 -0.351305 -0.338760 -0.326202 -0.324193 -0.296580 -0.295467 -0.272694 -0.267906 -0.259515 -0.234921 -0.231353 -0.226586 -0.213109 -0.205243 -0.057994 -0.054417 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-0.18514 0.82670 1.00130 0.00589 0.01686 0.04847 -0.07201 -0.00915 0.02026 0.08129 0.13256 0.05009 0.27476 -0.18135 -0.19384 -0.60155 0.10546 0.37918 0.38223 -0.07342 -0.24152 -0.33201 0.02566 -0.28966 0.15627 0.00245 -0.08555 -0.11524 -0.51570 1.37657 2.33775 1.64475 1.96733 -0.22148 0.46736 0.05871 1.87324 -0.47337 0.93922 -1.14150 -0.47569 -0.73637 -0.40533 -0.87598 -0.01554 -0.00001 -0.00052 -0.00555 0.00406 0.00087 -0.00403 -0.02683 -0.00510 -0.03540 -0.06904 0.01352 -0.01569 0.00023 -0.01608 0.00035 -0.00884 0.00199 0.00052 0.04367 0.00115 0.00313 -0.00977 -0.05654 0.00652 -0.00537 -0.00108 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97473 1.01005 1.08634 0.93597 1.80058 1.78860 1.79830 0.22740 0.22861 0.22805 0.89585 0.74089 0.86248 0.92120 0.70732 0.89479 0.74383 1.22402 0.97465 1.01025 1.08873 0.92929 1.80107 1.78828 1.79815 0.22740 0.22859 0.22804 0.90248 0.73748 0.86081 0.92288 0.69547 0.89139 1.13241 0.85926 0.96031 0.89034 1.16221 1.18944 1.06344 0.32677 0.39562 0.24356 1.13250 0.85922 0.97066 0.86020 1.28494 1.02997 1.07310 0.44816 0.27059 0.36362 1.15912 0.83123 0.81983 0.70744 0.94886 1.02428 1.14566 0.12935 0.23222 0.41129 1.15907 0.83121 0.81709 0.74083 0.96268 1.05189 1.12409 0.15833 0.26457 0.37878 1.17423 0.81424 0.72823 0.68753 0.80087 0.96721 0.90109 0.04097 0.21153 0.13237 1.17445 0.81405 0.76917 0.33075 0.93602 0.81397 0.77476 -0.04594 0.10943 -0.03007 1.17436 0.81407 0.76625 0.26438 0.82515 0.89914 0.85486 -0.09618 -0.15868 0.02043 1.17447 0.81442 0.79301 0.11424 0.84913 0.84057 0.80592 0.11079 0.07081 0.12276 1.17434 0.81423 0.74974 0.52670 0.87958 0.86360 0.89040 0.08890 0.24749 0.17801 1.17442 0.81393 0.73552 0.73516 0.93049 0.76902 0.85043 0.16436 0.04794 0.17622 1.17431 0.81404 0.74977 0.54682 0.92290 0.87607 0.83988 -0.02057 0.14093 0.21350 1.17437 0.81427 0.75486 0.47730 0.92159 0.84233 0.86298 0.18548 0.15752 0.06184 1.17450 0.81393 0.74813 0.67105 0.93300 0.77924 0.82171 -0.03563 0.03606 0.15989 1.17438 0.81410 0.75569 0.51032 0.90347 0.88541 0.82867 0.01403 0.11441 0.19941 1.17435 0.81414 0.75135 0.52462 0.93826 0.86419 0.82176 0.15426 0.06992 0.14982 1.17447 0.81416 0.77384 0.45923 0.75178 0.89683 0.89138 0.07546 0.18376 0.14787 0.49946 0.22193 0.51079 0.24800 0.49548 0.20682 0.48918 0.21188 0.51130 0.22745 0.49721 0.16329 0.51053 0.23117 0.51016 0.23462 0.51042 0.22720 0.50996 0.22847 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H -0.069005 -0.052817 -0.223357 -0.292971 -0.409293 -0.488534 -0.458287 0.353407 0.636211 0.303866 -0.412996 -0.397495 -0.257640 -0.252537 -0.101884 -0.199894 -0.262680 -0.168772 0.278617 0.241204 0.297700 0.298945 0.261252 0.339501 0.258294 0.255219 0.262382 0.261563 0.00000 1.20027887e+00 -1.62340557e+00 6.74531791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0508 -4.1263 1.7145 5.4105 -98.0654 -121.6942 -118.7079 -1.1841 -3.1985 4.8696 14.7571 -8.8717 -5.8854 -1.1841 -3.1985 4.8696 200.7427 -2.4171 6.1195 77.6598 -42.6524 47.9113 85.5456 3.0699 1.8998 8.5708 -8315.6277 -1502.5926 -865.3537 306.2067 -251.0801 353.3757 337.3349 -217.2740 361.9024 -1874.8074 -1622.7351 -394.1096 175.4515 -99.0712 144.2165 0 -1642.2573329 5.319E-9 5.394E-5 10.9715675,-6.5959093,-4.3756582,-0.8803344,-2.3780009,3.6204238 C01 [X(C12H10Cl2N2O2)] 1.2002789 -1.6234056 0.6745318 @ -0.000001910 0.000006715 0.000001525 0.000009833 -0.000029496 0.000003704 -0.000020179 -0.000079918 -0.000038355 0.000018014 -0.000198821 0.000077448 0.000027580 0.000001678 0.000007113 -0.000049155 -0.000054946 0.000030472 0.000012929 -0.000025882 -0.000030702 -0.000040859 0.000073867 0.000030683 0.000001890 0.000049763 -0.000029169 -0.000015950 0.000276814 -0.000090571 0.000008366 0.000012408 -0.000029072 0.000066324 -0.000065154 0.000051893 0.000056626 -0.000077942 0.000011743 -0.000028762 -0.000043597 0.000048630 -0.000052125 0.000132808 -0.000078670 -0.000055374 0.000056300 -0.000027976 0.000005821 -0.000085607 0.000045741 0.000035842 0.000072051 -0.000015776 -0.000005304 -0.000026950 -0.000003557 0.000011759 0.000013866 0.000021304 -0.000001885 -0.000024833 0.000003760 -0.000006073 0.000006878 -0.000016580 0.000021864 -0.000014309 -0.000021428 -0.000015550 -0.000001644 0.000005403 0.000001034 -0.000005334 0.000009213 0.000022305 -0.000016195 0.000009284 -0.000013142 0.000010743 -0.000000475 0.000006080 0.000036737 0.000024413 275.04659999999984 AuxInfo=1/0/N:14,11,17,16,18,13,7,15,8,12,9,10,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:28ClClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s3s7;s6;s4s5s6;s8;s1s9;s9;s11;s2s13;s12;s15s16;s3s14;s7;s7;s5;s6;s11;s13;s16;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000240060 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.04659999999984 0 1 AuxInfo=1/0/N:14,11,17,16,18,13,7,15,8,12,9,10,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:28ClClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s3s7;s6;s4s5s6;s8;s1s9;s9;s11;s2s13;s12;s15s16;s3s14;s7;s7;s5;s6;s11;s13;s16;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11637.inp" -scrdir="/scratch/" chk=000240060-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 000240060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 16 14 14 12 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 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 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 (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| 0.000275 0.000064 0.072702 0.021886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.531890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.9165769910 216 496 216 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.04659999999984 AuxInfo=1/0/N:14,11,17,16,18,13,7,15,8,12,9,10,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:28ClClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s3s7;s6;s4s5s6;s8;s1s9;s9;s11;s2s13;s12;s15s16;s3s14;s7;s7;s5;s6;s11;s13;s16;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424231 0.000000 7.041839 8.914638 0.000000 5.359777 5.038575 4.293339 0.000000 4.883688 7.024565 3.070571 2.335714 0.000000 3.015463 5.270283 4.837082 2.367598 2.337974 0.000000 6.355322 7.865810 2.488155 2.840739 1.474339 3.722278 0.000000 7.010109 9.019381 1.414427 4.072415 2.478434 4.685255 1.497871 0.000000 2.816703 4.106521 6.038211 2.976411 3.694998 1.408018 4.998148 6.006844 0.000000 4.390883 5.632998 3.918165 1.267427 1.392264 1.410755 2.492379 3.631159 2.525533 0.000000 7.963670 10.383323 2.282901 5.406365 3.635847 5.884672 2.650884 1.387056 7.251813 4.910562 0.000000 1.838738 4.585543 7.039745 4.387090 4.754764 2.439872 6.161647 7.054810 1.424574 3.784946 8.216660 0.000000 4.131441 2.776054 6.586066 2.880979 4.417508 2.495428 5.479153 6.597855 1.423869 3.050289 7.923787 2.435058 0.000000 8.560211 11.103122 2.285368 6.280277 4.610367 6.667553 3.772592 2.286741 7.989655 5.790458 1.449725 8.886399 8.676854 0.000000 4.601391 1.822843 7.910390 4.234202 5.805277 3.751773 6.881846 7.986945 2.436457 4.448906 9.316283 2.762702 1.403443 10.033269 0.000000 2.793688 4.094279 8.300846 5.385441 6.081091 3.743860 7.446485 8.377494 2.480688 4.998701 9.575074 1.401874 2.840911 10.223019 2.416452 0.000000 4.117793 2.784535 8.705758 5.337255 6.544481 4.276266 7.776224 8.808517 2.869690 5.285216 10.089940 2.432953 2.475192 10.764875 1.408165 1.413592 0.000000 8.026640 10.267615 1.406294 5.699121 4.316665 6.100875 3.667690 2.263147 7.318448 5.275121 2.273969 8.219434 7.935776 1.383593 9.239607 9.492518 9.973480 0.000000 6.761803 7.304605 2.764158 2.321726 2.069768 3.884392 1.105607 2.166169 4.972759 2.496858 3.382329 6.271635 5.167417 4.347740 6.540219 7.450866 7.582296 4.038389 0.000000 6.859604 8.393445 3.391712 3.447387 2.134895 4.322412 1.107079 2.120166 5.583824 3.146373 2.798096 6.720671 6.055371 4.153083 7.442641 8.002327 8.336302 4.377533 1.783104 0.000000 4.460822 7.617790 3.305689 3.250416 1.021109 2.512143 2.149472 2.720013 3.917077 2.111987 3.626900 4.720131 4.898233 4.535977 6.229192 6.108284 6.777344 4.349843 2.982804 2.631292 0.000000 2.420346 6.129425 4.880568 3.257414 2.472051 1.024722 3.943921 4.705761 2.055179 2.100763 5.761695 2.539771 3.368798 6.495706 4.491499 3.940127 4.759827 6.009259 4.357167 4.499966 2.209410 0.000000 8.389410 10.917499 3.333931 5.902764 4.069620 6.366415 3.062337 2.208550 7.753170 5.395749 1.088634 8.702267 8.444606 2.274826 9.844594 10.074769 10.611917 3.327873 3.861932 2.794895 4.003277 6.210009 0.000000 4.986428 2.928031 6.142868 2.145295 4.125111 2.734485 4.945147 6.120871 2.170108 2.741797 7.472097 3.423500 1.091399 8.257431 2.190470 3.932270 3.468178 7.529237 4.455447 5.509732 4.803549 3.737818 7.991134 0.000000 2.904610 4.965129 9.100800 6.418858 6.917236 4.606676 8.328624 9.193781 3.463538 5.934657 10.336331 2.166997 3.934117 10.943982 3.416684 1.093322 2.180973 10.227440 8.412289 8.870622 6.823293 4.616175 10.823059 5.025426 0.000000 9.437946 12.187191 3.335566 7.363842 5.640696 7.692585 4.802272 3.339748 9.024645 6.854470 2.276471 9.871848 9.748153 1.087975 11.100894 11.217241 11.802783 2.209180 5.393035 5.070226 5.487552 7.458783 2.755126 9.343193 11.901926 0.000000 4.978788 2.923111 9.749711 6.342666 7.632117 5.368602 8.846824 9.883636 3.961995 6.359319 11.173462 3.428951 3.461786 11.832313 2.185436 2.185121 1.092356 11.011345 8.615461 9.400240 7.868509 5.833118 11.700607 4.368960 2.526477 12.870360 0.000000 8.382863 10.535775 2.116190 6.266600 5.084492 6.608991 4.573053 3.264684 7.723550 5.885998 3.353068 8.563347 8.306772 2.279655 9.540735 9.772761 10.237535 1.086233 4.819496 5.374718 5.114605 6.522240 4.390855 7.933977 10.476612 2.789380 11.238284 0.000000 C12H10Cl2N2O2 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 0 275.04659999999984 AuxInfo=1/0/N:14,11,17,16,18,13,7,15,8,12,9,10,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:28ClClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s3s7;s6;s4s5s6;s8;s1s9;s9;s11;s2s13;s12;s15s16;s3s14;s7;s7;s5;s6;s11;s13;s16;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5741072 0.1351122 0.1156874 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= 9316 NPrTT= 46766 LenC2= 7588 LenP2D= 23991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.60D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1641.93471187432 -1641.77586957813 0.158842296193 -1642.14075261914 -0.364883041010 -1642.16192582260 -0.021173203463 -1642.24702710650 -0.085101283895 -1642.25594385837 -0.008916751876 -1642.25724541972 -0.001301561344 -1642.25733348134 -0.000088061620 -1642.25734684508 -0.000013363744 -1642.25729528003 0.000051565048 -1642.25729418120 0.000001098832 -1642.25729581643 -0.000001635227 -1642.25729581011 0.000000006318 -1642.25729586732 -0.000000057206 -1642.25729586924 -0.000000001927 -1642.25729586944 -0.000000000199 -1642.25729586948 -0.000000000035 -1642.25729586946 0.000000000015 -1642.25729587 18 1.636285337870e+03 -6.664411272134e+03 1.988952061404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752417. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 4.41D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 1.15D+02 2.41D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 5.92D-01 1.14D-01. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 8.78D-04 3.31D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 2.62D-07 4.81D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 3.33D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 4.31D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.487 -21.169 167.139 14.029 1.658 102.137 402.546 -56.008 335.033 41.524 -0.387 179.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.800S Fri Feb 2 07:45:01 2018 -100.72621 -100.70212 -18.83594 -18.74395 -14.05533 -14.04030 -10.04477 -9.98452 -9.97970 -9.97351 -9.97015 -9.96248 -9.95847 -9.93528 -9.92656 -9.92098 -9.92055 -9.91958 -9.20513 -9.18113 -7.03056 -7.01749 -7.01686 -7.00698 -6.99317 -6.99273 -1.02405 -0.97554 -0.88692 -0.85945 -0.81881 -0.79860 -0.75439 -0.74146 -0.72188 -0.69777 -0.66764 -0.64212 -0.59861 -0.56604 -0.55449 -0.55262 -0.53159 -0.50986 -0.49496 -0.48125 -0.45912 -0.43813 -0.43534 -0.41735 -0.41073 -0.40684 -0.39676 -0.39076 -0.38845 -0.37682 -0.36692 -0.36271 -0.35748 -0.35131 -0.33876 -0.32621 -0.32419 -0.29658 -0.29546 -0.27270 -0.26790 -0.25952 -0.23492 -0.23135 -0.22659 -0.21311 -0.20524 -0.05799 -0.05442 -0.04774 -0.03894 -0.01456 0.00144 0.01185 0.03189 0.06555 0.08745 0.08766 0.09845 0.10563 0.10921 0.11960 0.12577 0.12729 0.13885 0.14235 0.15055 0.16357 0.17156 0.18704 0.19084 0.19882 0.20620 0.21274 0.22373 0.25037 0.25900 0.26801 0.27513 0.27786 0.28955 0.29169 0.29854 0.30257 0.30930 0.32312 0.33030 0.33467 0.33580 0.34287 0.34304 0.35014 0.35914 0.36031 0.36348 0.37969 0.38007 0.38768 0.39142 0.39582 0.40259 0.40671 0.41878 0.42128 0.43531 0.44292 0.45436 0.48165 0.48728 0.49124 0.51253 0.51876 0.53570 0.55533 0.57177 0.59117 0.59461 0.60958 0.61514 0.62671 0.64033 0.64201 0.68954 0.69518 0.70000 0.70308 0.71661 0.73377 0.74473 0.75086 0.77565 0.78261 0.81028 0.81552 0.82755 0.84838 0.85256 0.86953 0.87995 0.89903 0.92901 0.93573 0.95962 0.97616 1.00110 1.02672 1.03205 1.06479 1.10034 1.11639 1.12851 1.13021 1.14417 1.19074 1.20166 1.22153 1.25711 1.33803 1.34693 1.39952 1.42073 1.47326 1.70011 1.70254 5.85586 5.87599 5.89083 5.90446 5.91293 5.91684 8.79676 8.84536 22.24140 22.35522 22.38683 22.42378 22.50741 22.56129 22.56483 22.62410 22.63402 22.66919 22.70364 22.75999 31.45508 31.50092 41.48977 41.54163 217.69835 217.75096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H -0.069065 -0.052887 -0.223299 -0.292977 -0.409332 -0.488534 -0.458183 0.353332 0.636160 0.303940 -0.412988 -0.397431 -0.257698 -0.252510 -0.101763 -0.199990 -0.262682 -0.168799 0.278585 0.241158 0.297714 0.298947 0.261269 0.339546 0.258321 0.255225 0.262387 0.261554 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 Cl Cl O O N N C C C C C C C C C C C C -0.069065 -0.052887 -0.223299 -0.292977 -0.111618 -0.189587 0.061560 0.353332 0.636160 0.303940 -0.151719 -0.397431 0.081849 0.002715 -0.101763 0.058330 -0.000295 0.092755 0.00000 -1.39929274e+00 1.57509575e+00 -3.04713344e-01 2.52486723e+02 -2.11685666e+01 1.67138840e+02 1.40287988e+01 1.65807343e+00 1.02137396e+02 -3.1925 0.0010 0.0019 0.0031 3.2507 8.2044 14.1730 28.7020 37.2461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0735 28.6992 37.2302 58.3115 79.9115 91.4805 99.3772 172.0813 175.5604 206.4147 219.5287 270.9752 288.2747 300.8943 307.9159 324.1037 398.2841 420.7884 439.5301 456.4654 509.3182 574.2294 590.3627 595.6532 635.9566 639.8142 683.9964 705.2765 709.0676 712.4458 735.3668 764.7800 789.1041 822.0496 866.9696 876.1871 879.6098 887.1852 916.4703 929.9968 937.6089 997.6721 1005.7334 1024.5836 1048.4271 1077.1894 1095.6423 1133.2233 1134.5446 1187.3394 1212.5962 1223.5397 1241.0826 1257.9645 1269.8714 1343.6753 1366.6501 1370.3280 1413.5265 1442.4137 1470.2249 1484.2457 1490.1389 1511.1627 1570.9106 1589.7255 1608.2825 1647.5438 2992.4378 3053.3954 3166.2412 3186.8911 3188.0198 3218.0458 3233.6855 3269.4436 3485.5987 3550.4060 6.6003 6.2814 5.1996 7.3601 5.8054 8.3289 9.1320 9.7471 4.5647 7.3527 4.2161 6.5297 4.3829 6.0700 17.4128 3.6748 2.1370 3.6249 3.5195 2.3609 8.5689 3.7243 5.2083 3.3396 4.7090 1.3087 5.7271 6.9633 6.1281 5.8673 1.2654 4.4150 1.3248 1.3040 5.1800 2.7652 1.7263 5.6646 1.3515 1.3487 2.7163 3.0243 5.1330 1.6838 3.2626 1.8773 4.8652 1.4041 1.5171 1.7823 1.8261 2.0951 1.6460 1.3986 1.8144 1.4855 2.7215 3.5291 4.1168 2.5510 1.0799 2.2972 3.3123 2.8150 4.8906 6.7645 8.0212 4.2046 1.0620 1.0992 1.0893 1.0940 1.0968 1.0933 1.0979 1.1084 1.0760 1.0779 0.0008 0.0030 0.0042 0.0147 0.0218 0.0411 0.0531 0.1701 0.0829 0.1846 0.1197 0.2825 0.2146 0.3238 0.9727 0.2274 0.1997 0.3782 0.4006 0.2898 1.3096 0.7235 1.0695 0.6981 1.1221 0.3156 1.5787 2.0407 1.8153 1.7546 0.4032 1.5214 0.4860 0.5192 2.2939 1.2508 0.7869 2.6269 0.6688 0.6873 1.4069 1.7736 3.0591 1.0414 2.1130 1.2835 3.4410 1.0624 1.1505 1.4804 1.5820 1.8479 1.4938 1.3040 1.7239 1.5802 2.9948 3.9044 4.8464 3.1270 1.3753 2.9817 4.3334 3.7875 7.1108 10.0723 12.2240 6.7243 5.6032 6.0383 6.4339 6.5466 6.5677 6.6708 6.7641 6.9805 7.7025 8.0052 0.3248 0.0662 0.5916 6.4562 2.7477 0.6085 4.5610 1.6721 0.7195 5.4487 1.0438 2.0290 17.4674 0.7169 0.3231 11.5414 23.3992 5.8829 6.5573 49.4669 34.3272 4.1461 3.1237 7.2582 6.8328 142.6567 4.0775 4.6257 2.0979 27.8447 87.9653 11.1938 47.7542 30.2933 13.8801 4.8380 8.3367 60.5618 25.7578 10.6702 0.6605 7.9536 75.6017 34.6195 0.0914 24.5213 5.4703 9.1547 11.3014 30.7532 342.5296 31.1293 16.4839 71.3434 34.5483 2.4644 53.9884 78.6086 80.6208 76.0724 26.0379 257.2236 118.4231 686.5486 53.8341 7.0437 160.9800 195.8895 48.6321 6.7803 0.5616 14.3377 14.4584 4.4098 0.3288 0.3664 39.3034 30.4507 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 0.03 -0.08 -0.11 -0.03 0.14 0.12 -0.17 -0.03 -0.03 0.07 -0.15 -0.01 0.10 -0.11 0.00 0.05 -0.09 -0.02 0.11 -0.14 0.03 0.02 -0.01 -0.02 0.03 -0.04 -0.02 0.07 -0.12 0.01 0.07 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