Gaussian 09 GINC-KIMIK2030 CBGUSER 000247788 EM64L-G09RevD.01 28-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 335.1216999999998 0 1 AuxInfo=1/0/N:17,13,14,11,12,20,16,18,15,10,9,21,19,2,1,8,7,4,5,6,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:31ClClSOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s7;s3;s7;s9;s9;s10s11;s10s12;;s15;s15;s8s15;s1s16;s17;s2s19s20;s11;s12;s13;s14;s7;s16;s17;s18;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30490.inp" -scrdir="/scratch/" chk=000247788.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 000247788 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 3 4 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 19 20 20 19 21 4 5 6 9 31 8 10 26 18 11 12 13 14 13 22 14 23 24 25 16 17 18 19 27 20 28 29 21 21 30 1.7132 1.7121 1.6919 1.4385 1.4424 1.7033 0.9663 1.3627 1.4159 1.0256 1.3081 1.4021 1.4045 1.4164 1.4124 1.3904 1.0981 1.3887 1.098 1.087 1.0919 1.4049 1.4085 1.4757 1.3962 1.094 1.3952 1.09 1.0999 1.4001 1.3988 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 4 4 4 5 5 6 3 8 8 10 7 3 3 11 7 7 13 9 9 13 9 9 14 10 10 11 10 10 12 16 16 17 15 15 19 15 15 20 8 8 15 1 1 16 17 17 21 2 2 19 3 3 3 3 3 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 9 6 9 9 31 10 26 26 18 11 12 12 13 14 14 13 22 22 14 23 23 11 24 24 12 25 25 17 18 18 19 27 27 20 28 28 15 29 29 16 21 21 21 30 30 19 20 20 105.7485 103.4728 100.5227 120.5718 111.4404 112.4208 116.2197 118.779 122.3121 118.9078 119.356 120.0703 120.1566 119.7727 116.8997 122.6393 120.4609 120.6943 119.861 119.4435 120.6719 119.8222 119.5044 119.1318 121.1165 119.7516 119.2677 120.1334 120.5989 119.8596 121.609 118.53 119.3537 120.4164 120.2296 120.4542 120.2076 119.3374 118.7202 126.0537 115.2252 119.5259 119.8676 120.6064 119.4985 120.5087 119.9928 120.0769 119.6957 120.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 4 4 5 5 6 6 10 26 8 8 26 26 7 7 3 3 12 12 3 3 11 11 7 7 14 14 7 7 13 13 9 9 22 22 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 15 15 28 28 1 1 16 16 17 17 30 30 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 9 9 9 9 9 9 8 8 10 10 10 10 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 31 31 31 11 12 11 12 11 12 18 18 13 14 13 14 15 29 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 19 27 19 27 20 28 20 28 8 29 8 29 1 21 1 21 21 30 21 30 2 20 2 20 2 19 2 19 87.1648 -40.4948 -156.8164 -89.6101 90.1895 22.0764 -158.124 160.9398 -19.2605 179.1885 -0.4315 179.6272 -0.472 -0.7396 179.1612 179.8789 -0.4963 179.7536 -0.6418 -0.0468 179.5578 -179.7687 0.6805 0.0315 -179.5193 -179.8076 0.1015 0.2893 -179.8016 179.798 -0.2662 -0.3046 179.6312 -0.1125 179.9772 -179.7188 0.3709 0.1431 -179.7924 179.6953 -0.2402 -0.0253 -179.8252 -179.5861 0.614 0.1046 179.7883 179.6788 -0.6375 -19.5739 160.7614 160.8597 -18.805 179.9419 -0.0156 -0.2579 179.7846 -0.1414 179.8368 -179.8278 0.1504 -0.0097 -179.9791 179.9476 -0.0218 -179.8694 0.1001 0.1522 -179.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 12561 NPrTT= 62596 LenC2= 9362 LenP2D= 28968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.39D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00237 0.00886 0.01385 0.01588 0.01730 0.01785 0.01886 0.01932 0.01954 0.02014 0.02038 0.02061 0.02066 0.02078 0.02100 0.02102 0.02112 0.02113 0.02118 0.02131 0.02146 0.02154 0.02297 0.02633 0.04339 0.10727 0.12556 0.15117 0.15684 0.15934 0.15966 0.15987 0.16000 0.16000 0.16001 0.16004 0.16039 0.16805 0.17558 0.18863 0.21826 0.22001 0.22107 0.22697 0.23144 0.23595 0.23862 0.24645 0.24738 0.24998 0.25026 0.25085 0.25160 0.25289 0.26041 0.28202 0.31318 0.33761 0.33903 0.33937 0.34386 0.34410 0.34602 0.34647 0.34873 0.35252 0.36193 0.40435 0.41633 0.41775 0.41812 0.43006 0.43481 0.44193 0.44430 0.45133 0.45835 0.45910 0.46091 0.47020 0.50743 0.52605 0.54260 0.65131 0.68096 0.98004 RFO step: Lambda=-5.70438717D-08. 1 2 0.00100768 0.00000081 0.00000056 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A49 A50 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 3.42169 3.41473 3.52162 3.05998 3.05928 3.50510 1.89288 2.59117 2.64952 1.94757 2.49365 2.65695 2.65864 2.69174 2.69055 2.65521 2.06770 2.65490 2.06809 2.07189 2.06261 2.69000 2.68766 2.76808 2.65079 2.06572 2.66104 2.07102 2.09447 2.67574 2.66547 2.06669 1.88898 1.88556 1.68381 2.10504 1.92253 1.92965 1.87263 2.11245 2.10379 2.06695 2.06316 2.06192 2.06954 2.15169 2.06900 2.11403 2.10015 2.06015 2.10394 2.11896 2.06804 2.10219 2.11283 2.09708 2.09895 2.08715 2.08921 2.08006 2.11391 2.07476 2.12235 2.08608 2.09781 2.08485 2.10052 2.10657 2.09459 2.08203 2.11850 2.12815 2.03653 2.06950 2.10988 2.10381 2.09334 2.10817 2.08167 2.11905 2.07405 2.09008 1.19359 -1.11282 -3.10461 -1.60236 1.54766 0.35504 -2.77813 2.72527 -0.40790 -3.13791 0.00101 -3.13777 -0.00188 0.00644 -3.14085 -3.14077 0.00100 -3.12717 -0.00303 0.00558 3.12972 3.12724 0.00271 -0.00546 -3.12999 -3.13798 0.00022 0.00927 -3.13571 3.13831 0.00045 -0.00909 3.13624 -0.00733 3.13763 -3.13131 0.01365 0.00705 -3.13835 3.13147 -0.01393 0.00011 -3.14118 -3.14156 0.00033 -0.00011 -3.14157 3.14157 0.00010 0.00230 -3.13947 -3.13938 0.00205 -3.14135 -0.00002 -0.00006 3.14127 0.00000 3.14158 3.14147 -0.00014 -0.00012 3.14124 -3.14145 -0.00008 3.14146 0.00009 -0.00011 -3.14149 0.00004 0.00004 0.00009 -0.00002 0.00004 -0.00011 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00016 0.00030 -0.00003 0.00007 -0.00075 0.00000 0.00005 -0.00005 0.00000 0.00003 0.00005 0.00006 0.00000 0.00002 -0.00004 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00017 0.00012 -0.00003 -0.00008 0.00024 -0.00007 -0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00017 0.00002 -0.00019 0.00003 0.00003 -0.00006 0.00011 -0.00001 -0.00009 0.00011 -0.00011 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00054 -0.00040 -0.00034 0.00169 0.00166 0.00156 0.00153 0.00160 0.00156 0.00000 0.00000 0.00057 0.00041 0.00057 0.00042 0.00004 -0.00008 -0.00001 -0.00011 0.00003 -0.00007 -0.00002 0.00004 -0.00006 0.00000 -0.00011 0.00001 0.00004 0.00016 0.00008 0.00003 -0.00007 -0.00012 -0.00002 -0.00014 0.00008 -0.00004 0.00008 0.00013 0.00002 0.00007 0.00004 0.00003 -0.00004 -0.00005 -0.00006 -0.00003 0.00002 0.00005 -0.00041 -0.00031 -0.00050 -0.00039 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00003 0.00018 0.00002 0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00008 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00004 0.00000 -0.00006 -0.00008 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00022 -0.00027 -0.00023 0.00033 0.00030 0.00030 0.00027 0.00030 0.00027 -0.00011 -0.00005 -0.00041 -0.00017 -0.00047 -0.00023 -0.00002 0.00010 -0.00018 0.00002 -0.00014 0.00005 0.00023 -0.00006 0.00019 -0.00009 0.00022 0.00003 -0.00002 -0.00021 -0.00017 -0.00009 0.00007 0.00016 0.00006 0.00024 -0.00014 0.00004 -0.00015 -0.00024 0.00013 0.00004 -0.00011 -0.00009 0.00005 0.00007 0.00015 0.00006 -0.00001 -0.00009 -0.00019 -0.00030 -0.00003 -0.00015 0.00009 0.00002 0.00006 -0.00001 -0.00009 -0.00008 0.00000 0.00001 -0.00006 -0.00003 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00016 0.00019 0.00047 -0.00002 0.00011 -0.00081 -0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00005 0.00006 0.00001 0.00001 -0.00004 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00008 -0.00002 -0.00002 -0.00020 0.00015 -0.00001 -0.00004 0.00024 -0.00013 -0.00011 -0.00002 -0.00001 0.00003 -0.00005 0.00015 0.00001 -0.00016 0.00001 0.00003 -0.00003 0.00010 0.00002 -0.00011 0.00009 -0.00010 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00000 0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00005 -0.00008 0.00003 0.00005 -0.00001 -0.00004 0.00006 -0.00076 -0.00067 -0.00056 0.00203 0.00196 0.00186 0.00180 0.00190 0.00183 -0.00011 -0.00005 0.00016 0.00024 0.00010 0.00019 0.00002 0.00002 -0.00019 -0.00009 -0.00011 -0.00002 0.00021 -0.00002 0.00013 -0.00009 0.00011 0.00004 0.00002 -0.00005 -0.00009 -0.00005 0.00000 0.00004 0.00003 0.00010 -0.00006 0.00000 -0.00007 -0.00011 0.00015 0.00012 -0.00007 -0.00005 0.00001 0.00002 0.00009 0.00003 0.00002 -0.00004 -0.00060 -0.00061 -0.00053 -0.00053 0.00005 0.00002 0.00003 0.00000 -0.00006 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 3.42186 3.41492 3.52210 3.05996 3.05939 3.50430 1.89287 2.59122 2.64948 1.94756 2.49366 2.65700 2.65871 2.69175 2.69056 2.65517 2.06771 2.65484 2.06810 2.07188 2.06261 2.69003 2.68765 2.76810 2.65077 2.06570 2.66106 2.07102 2.09445 2.67566 2.66544 2.06668 1.88878 1.88571 1.68379 2.10500 1.92277 1.92952 1.87252 2.11243 2.10377 2.06698 2.06311 2.06208 2.06955 2.15152 2.06900 2.11405 2.10011 2.06024 2.10395 2.11885 2.06814 2.10209 2.11283 2.09708 2.09897 2.08713 2.08922 2.08006 2.11390 2.07477 2.12235 2.08606 2.09774 2.08485 2.10059 2.10660 2.09455 2.08203 2.11849 2.12815 2.03655 2.06946 2.10987 2.10386 2.09326 2.10820 2.08173 2.11904 2.07401 2.09014 1.19283 -1.11350 -3.10518 -1.60033 1.54962 0.35690 -2.77633 2.72716 -0.40607 -3.13801 0.00095 -3.13762 -0.00164 0.00655 -3.14066 -3.14076 0.00102 -3.12735 -0.00312 0.00546 3.12969 3.12745 0.00270 -0.00533 -3.13008 -3.13787 0.00026 0.00929 -3.13576 3.13822 0.00040 -0.00909 3.13627 -0.00730 3.13773 -3.13137 0.01366 0.00698 -3.13846 3.13162 -0.01381 0.00004 -3.14123 -3.14155 0.00036 -0.00002 -3.14154 3.14158 0.00006 0.00169 -3.14007 -3.13991 0.00151 -3.14130 0.00000 -0.00003 3.14127 -0.00005 3.14152 3.14147 -0.00014 -0.00015 3.14123 -3.14143 -0.00006 3.14147 0.00009 -0.00010 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000014 0.005873 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.997440e-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 R29 R30 R31 R32 1 2 3 3 3 3 4 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 19 20 20 19 21 4 5 6 9 31 8 10 26 18 11 12 13 14 13 22 14 23 24 25 16 17 18 19 27 20 28 29 21 21 30 1.8107 1.807 1.8636 1.6193 1.6189 1.8548 1.0017 1.3712 1.4021 1.0306 1.3196 1.406 1.4069 1.4244 1.4238 1.4051 1.0942 1.4049 1.0944 1.0964 1.0915 1.4235 1.4222 1.4648 1.4027 1.0931 1.4082 1.0959 1.1083 1.4159 1.4105 1.0936 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 4 4 4 5 5 6 3 8 8 10 7 3 3 11 7 7 13 9 9 13 9 9 14 10 10 11 10 10 12 16 16 17 15 15 19 15 15 20 8 8 15 1 1 16 17 17 21 2 2 19 3 3 3 3 3 3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 9 6 9 9 31 10 26 26 18 11 12 12 13 14 14 13 22 22 14 23 23 11 24 24 12 25 25 17 18 18 19 27 27 20 28 28 15 29 29 16 21 21 21 30 30 19 20 20 108.2307 108.0344 96.475 120.6101 110.153 110.5607 107.294 121.0345 120.5381 118.4273 118.2102 118.1396 118.5761 123.2825 118.5447 121.1248 120.3297 118.0378 120.5467 121.4077 118.4902 120.4464 121.056 120.1539 120.2611 119.5847 119.7031 119.1786 121.1179 118.8747 121.6018 119.5235 120.1958 119.4532 120.351 120.6974 120.011 119.2916 121.3812 121.934 116.6848 118.5733 120.8871 120.5396 119.9398 120.7891 119.2711 121.4129 118.8344 119.7527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 9 4 4 5 5 6 6 10 26 8 8 26 26 7 7 3 3 12 12 3 3 11 11 7 7 14 14 7 7 13 13 9 9 22 22 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 27 27 15 15 28 28 1 1 16 16 17 17 30 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 9 9 9 9 9 9 8 8 10 10 10 10 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 31 31 31 11 12 11 12 11 12 18 18 13 14 13 14 15 29 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 10 24 10 24 10 25 10 25 19 27 19 27 20 28 20 28 8 29 8 29 1 21 1 21 21 30 21 30 2 20 2 20 2 19 2 68.3875 -63.7601 -177.8813 -91.8082 88.6745 20.3422 -159.1751 156.1462 -23.3711 -179.7888 0.0577 -179.7811 -0.108 0.3692 -179.9576 -179.953 0.0571 -179.1734 -0.1734 0.3195 179.3195 179.1778 0.1555 -0.313 -179.3353 -179.793 0.0127 0.5312 -179.6631 179.8118 0.0257 -0.5209 179.693 -0.4199 179.7731 -179.4109 0.7822 0.4039 -179.8142 179.42 -0.7982 0.0065 -179.9762 -179.9981 0.0191 -0.0061 -179.9985 179.9985 0.006 0.1316 -179.8781 -179.8731 0.1172 -179.9862 -0.0013 -0.0036 179.9813 0.0003 179.9993 179.9928 -0.0081 -0.0071 179.98 -179.9917 -0.0046 179.9925 0.0051 -0.0065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1216999999998 AuxInfo=1/0/N:17,13,14,11,12,20,16,18,15,10,9,21,19,2,1,8,7,4,5,6,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:31ClClSOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s7;s3;s7;s9;s9;s10s11;s10s12;;s15;s15;s8s15;s1s16;s17;s2s19s20;s11;s12;s13;s14;s7;s16;s17;s18;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111327 0.000000 10.269742 12.697215 0.000000 10.496526 13.069517 1.691868 0.000000 11.505921 13.791734 1.438491 2.500557 0.000000 10.095357 12.659924 1.442426 2.465797 2.502105 0.000000 6.683693 8.080698 5.913601 6.435225 6.565671 6.614531 0.000000 5.371778 6.736659 6.717076 7.209529 7.543379 7.195548 1.362723 0.000000 8.974955 11.232720 1.703279 2.610770 2.600315 2.618372 4.210504 5.044022 0.000000 7.224252 9.011901 4.499058 5.083449 5.201690 5.223122 1.415901 2.391573 2.795790 0.000000 9.399453 11.387232 2.694521 3.403246 2.974655 3.879008 3.689202 4.809923 1.402134 2.420032 0.000000 7.646347 10.001548 2.697648 3.411985 3.859745 2.991836 3.732151 4.220937 1.404489 2.416864 2.427819 0.000000 8.630075 10.370099 3.989974 4.591646 4.351743 5.027776 2.413603 3.660381 2.426802 1.416358 1.390370 2.809371 0.000000 6.653734 8.808517 3.990778 4.597049 5.004283 4.370447 2.481293 2.833754 2.427150 1.412392 2.809240 1.388720 2.455440 0.000000 3.994087 4.509878 8.994929 9.435645 9.893843 9.316276 3.656526 2.396626 7.361422 4.786197 7.205768 6.379793 6.039488 5.014441 0.000000 2.691091 4.001836 8.848554 9.201502 9.903427 8.992963 4.222216 2.868814 7.319292 5.054465 7.419498 6.162861 6.423426 4.900474 1.404932 0.000000 4.503797 3.988213 10.304635 10.794136 11.140975 10.641266 4.768465 3.638834 8.653338 6.006572 8.407003 7.716087 7.175627 6.343941 1.408515 2.434792 0.000000 5.204226 5.984980 8.002625 8.469452 8.778600 8.500650 2.305600 1.308072 6.317643 3.589168 5.970219 5.528863 4.719195 4.141683 1.475679 2.514896 2.479318 0.000000 1.713195 2.700784 10.042813 10.377991 11.151205 10.066770 5.612481 4.254320 8.574744 6.420292 8.761382 7.349754 7.802605 6.156139 2.417910 1.396191 2.790614 3.783456 0.000000 4.000690 2.694507 11.344621 11.810741 12.261686 11.560304 6.037632 4.811901 9.737222 7.195269 9.611904 8.692340 8.433786 7.357325 2.433601 2.815180 1.395161 3.768390 2.426684 0.000000 2.698986 1.712062 11.223410 11.619232 12.263541 11.296681 6.387393 5.054593 9.699239 7.368753 9.766160 8.528558 8.705172 7.273519 2.797818 2.429058 2.413466 4.272972 1.400138 1.398755 0.000000 10.483405 12.424682 2.850504 3.481527 2.601165 4.206221 4.566119 5.776352 2.169092 3.416698 1.098085 3.423114 2.154045 3.907292 8.169074 8.456558 9.323483 6.871229 9.812634 10.568755 10.785440 0.000000 7.525723 10.077308 2.854038 3.495502 4.188002 2.609921 4.628805 4.888010 2.170716 3.413249 3.422384 1.097995 3.907325 2.153147 6.836865 6.410642 8.190568 6.178913 7.466919 9.039343 8.716481 4.328791 0.000000 9.221746 10.717032 4.842683 5.377906 4.966792 5.982085 2.639665 3.998462 3.408614 2.186056 2.148166 3.896332 1.086987 3.445612 6.259469 6.846325 7.261967 4.835140 8.240159 8.590562 9.018978 2.469597 4.994265 0.000000 5.602408 7.845342 4.857366 5.400050 5.969142 4.998918 2.735477 2.526167 3.419676 2.176130 3.901128 2.159754 3.444248 1.091910 4.352149 4.022011 5.709783 3.764578 5.197654 6.591147 6.371663 4.999180 2.485334 4.349823 0.000000 7.427449 8.543870 6.440318 6.943540 6.913154 7.284737 1.025567 2.098304 4.764531 2.111980 3.964072 4.528059 2.578515 3.391627 4.035959 4.847776 4.939856 2.566789 6.215791 6.292260 6.832300 4.658068 5.499690 2.358994 3.751915 0.000000 2.844074 4.865061 7.937789 8.226136 9.059417 8.040541 3.859645 2.593732 6.468883 4.434164 6.697246 5.260061 5.828389 4.074681 2.174146 1.093982 3.429711 2.750160 2.164288 3.909151 3.420305 7.760201 5.439921 6.382475 3.140557 4.643877 0.000000 5.593755 4.844899 10.610156 11.148090 11.329072 11.053704 4.856856 3.950344 8.927914 6.192905 8.520731 8.122838 7.219048 6.740968 2.171829 3.423998 1.089978 2.685266 3.880580 2.150502 3.398854 9.358520 8.706050 7.149043 6.249195 4.808151 4.333395 0.000000 6.115187 6.507890 8.547229 9.010419 9.188371 9.177583 2.640395 2.148086 6.844178 4.049181 6.284636 6.233417 4.939264 4.874993 2.184212 3.443287 2.653251 1.099877 4.587480 4.038328 4.826117 7.071226 6.991072 4.808486 4.673501 2.451321 3.799435 2.413460 0.000000 4.861004 2.844638 12.351476 12.847897 13.226844 12.585576 6.927583 5.765459 10.729381 8.139741 10.545135 9.717190 9.329697 8.372840 3.425649 3.906714 2.164303 4.642718 3.415169 1.091552 2.162054 11.472881 10.086648 9.411973 7.635373 7.082505 5.000674 2.483365 4.727359 0.000000 11.040724 13.718489 2.289241 0.966263 2.974159 2.626010 7.349323 8.063065 3.482636 5.996904 4.350715 4.164516 5.552699 5.405150 10.237094 9.918330 11.612074 9.330508 11.042187 12.582772 12.319962 4.378449 4.041397 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2.813561 3.513630 4.107244 3.158024 3.735111 4.249426 1.406894 2.446064 2.475318 0.000000 8.805725 10.600727 4.113442 4.717299 4.513672 5.235534 2.429679 3.697072 2.410038 1.424408 1.405078 2.839246 0.000000 6.810268 9.114256 4.121515 4.698147 5.242392 4.541548 2.461026 2.845282 2.416362 1.423779 2.849242 1.404912 2.470688 0.000000 4.106531 4.644991 9.213854 9.599551 10.183397 9.564762 3.674463 2.428993 7.426229 4.842996 7.292910 6.491264 6.089234 5.106808 0.000000 2.770528 4.122171 9.104318 9.476067 10.237979 9.230435 4.270022 2.899144 7.428264 5.152696 7.563161 6.297651 6.529138 5.015114 1.423485 0.000000 4.626521 4.094738 10.561308 10.928401 11.466579 10.961618 4.802146 3.705077 8.749271 6.081804 8.504823 7.874843 7.228534 6.479400 1.422249 2.450387 0.000000 5.287094 6.109353 8.154661 8.571960 8.998705 8.685147 2.309129 1.319581 6.318540 3.602211 6.012196 5.567881 4.737881 4.164343 1.464802 2.521352 2.494328 0.000000 1.810681 2.817310 10.341288 10.683057 11.532020 10.348836 5.670701 4.300493 8.723111 6.539453 8.931169 7.527998 7.925248 6.307766 2.450011 1.402735 2.815991 3.800222 0.000000 4.122432 2.777267 11.647216 11.992641 12.638714 11.920331 6.087961 4.886681 9.875771 7.299126 9.746017 8.892333 8.516082 7.528140 2.459785 2.828742 1.408161 3.791294 2.444722 0.000000 2.813490 1.806998 11.551960 11.885402 12.672586 11.646752 6.454697 5.128408 9.868140 7.498372 9.939093 8.744478 8.824823 7.458563 2.838194 2.447665 2.440296 4.302789 1.415943 1.410505 0.000000 10.699484 12.707119 2.920357 3.617362 2.668966 4.403595 4.611663 5.840438 2.176655 3.453945 1.094180 3.458804 2.184912 3.943074 8.254262 8.601079 9.412742 6.920765 9.979810 10.692021 10.950472 0.000000 7.720490 10.482127 2.929958 3.564615 4.424139 2.717894 4.636628 4.926110 2.176566 3.447110 3.458145 1.094384 3.933283 2.181235 6.981824 6.571656 8.396608 6.235338 7.684500 9.295267 8.985301 4.348369 0.000000 9.386480 10.892941 4.973901 5.516091 5.106720 6.203489 2.662158 4.031506 3.407850 2.192044 2.167367 3.935636 1.096398 3.464453 6.275489 6.930415 7.261345 4.838742 8.331986 8.615491 9.091391 2.516694 5.029669 0.000000 5.742173 8.166747 4.992868 5.494177 6.221280 5.158286 2.692025 2.508692 3.418052 2.175724 3.940480 2.179469 3.452493 1.091485 4.448330 4.126519 5.863272 3.773278 5.349661 6.783020 6.570633 5.034420 2.533594 4.356851 0.000000 7.515893 8.642046 6.574953 7.048875 7.094535 7.474226 1.030608 2.092460 4.747801 2.098495 3.996372 4.542614 2.596347 3.380238 3.997091 4.861505 4.892274 2.533616 6.230867 6.262441 6.835140 4.714274 5.516580 2.380655 3.715433 0.000000 2.894314 4.988023 8.170627 8.554612 9.372658 8.214894 3.901610 2.588052 6.563268 4.526305 6.845276 5.357288 5.944387 4.152353 2.179794 1.093129 3.440761 2.744545 2.170763 3.921868 3.439652 7.914622 5.546373 6.493144 3.178987 4.676906 0.000000 5.722459 4.943714 10.853639 11.223497 11.635561 11.388990 4.888039 4.027992 9.009320 6.255826 8.595181 8.277246 7.249697 6.872729 2.187028 3.447345 1.095939 2.711843 3.911904 2.166586 3.428947 9.421997 8.909700 7.116393 6.403211 4.744577 4.351771 0.000000 6.254491 6.661388 8.604845 9.018719 9.289751 9.289205 2.567995 2.125308 6.750091 3.968675 6.218504 6.194908 4.851053 4.823933 2.198238 3.491079 2.674852 1.108346 4.647569 4.080616 4.889665 7.011998 6.976869 4.697864 4.628104 2.323221 3.838083 2.421403 0.000000 4.980002 2.886080 12.668325 13.005328 13.617767 12.979852 6.982168 5.850764 10.877758 8.247515 10.679390 9.934371 9.409195 8.557749 3.454576 3.922308 2.180734 4.673411 3.431935 1.093646 2.166579 11.593248 10.366442 9.425167 7.845928 7.048210 5.015436 2.504223 4.772127 0.000000 11.696710 14.357442 2.363480 1.001669 3.051932 3.011899 7.524901 8.300527 3.667883 6.185046 4.440711 4.396744 5.673533 5.641593 10.568950 10.400129 11.906990 9.562484 11.578950 12.951614 12.805800 4.383163 4.302447 6.442918 6.401574 8.042593 9.455244 12.217360 10.019438 13.971721 0.000000 0.6175400 0.0629624 0.0580290 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 62596 LenC2= 9234 LenP2D= 28432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2152.50760542775 -2152.52784338154 -0.020237953780 -2152.99078880905 -0.462945427516 -2152.99298586271 -0.002197053657 -2153.14135653438 -0.148370671671 -2153.14775349850 -0.006396964116 -2153.14959960534 -0.001846106843 -2153.14993773543 -0.000338130093 -2153.14996616407 -0.000028428635 -2153.15003909890 -0.000072934831 -2153.15003717617 0.000001922733 -2153.15003980573 -0.000002629560 -2153.15003976411 0.000000041620 -2153.15003983536 -0.000000071257 -2153.15003984297 -0.000000007606 -2153.15003984319 -0.000000000221 -2153.15003984319 0.000000000002 -2153.15003984321 -0.000000000022 -2153.15003984 18 2.147892791122e+03 -8.821521148055e+03 2.649948289277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83055483e+00 2.19300214e+00 5.03317330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003932640 -0.046995878 0.011630013 0.043115328 -0.022335996 -0.002432149 0.060994686 0.019452531 0.081959775 0.014933877 0.017195915 0.060203256 -0.130825391 0.128315573 -0.063938366 0.011390159 -0.175359524 -0.082516486 -0.014285201 -0.013980440 -0.000961671 -0.002540971 0.001004400 0.001564791 0.057008013 0.025836666 0.002282430 0.012720212 0.018822432 0.002203534 -0.015338434 0.010651745 0.001422050 -0.005036418 -0.015387807 0.000296626 0.001343174 -0.004769451 -0.000946322 0.010956436 -0.001467035 -0.000783335 -0.013028298 0.013322248 0.000766755 -0.004301370 -0.005070861 0.000446563 0.002192456 0.006165997 0.000326991 0.015533667 -0.009980851 -0.001224908 -0.007647896 0.028308143 -0.005753617 0.004343991 0.006102981 -0.002289142 -0.019311830 0.018380137 -0.000927938 0.000557956 -0.002081683 -0.000338198 -0.000901572 0.001694391 0.000020145 0.001268162 0.005608914 0.000479231 0.000488779 0.001791534 -0.000025038 0.000642727 0.003035264 0.000164287 0.000228393 0.001305967 0.000067267 -0.000432182 0.003904320 -0.000699499 -0.005091316 0.005224401 -0.001397742 0.001819384 -0.000325971 -0.000313627 -0.016863881 -0.018368061 0.000714326 0.175359524 0.033416972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2153.23765427027 -2153.23773370312 -0.000079432853 -2153.23773216385 0.000001539272 -2153.23773415268 -0.000001988832 -2153.23788903028 -0.000154877598 -2153.23788594833 0.000003081954 -2153.23788952902 -0.000003580697 -2153.23788932199 0.000000207031 -2153.23788972753 -0.000000405535 -2153.23788973260 -0.000000005075 -2153.23788973286 -0.000000000253 -2153.23788973297 -0.000000000113 -2153.23788973304 -0.000000000067 -2153.23788973300 0.000000000035 -2153.23788973 14 2.145728884988e+03 -8.706381664138e+03 2.594031961919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916073. IVT= 215208 IEndB= 215208 NGot= 939524096 MDV= 414898584 LenX= 414898584 LenY= 414833627 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723775 -100.721022 -88.319874 -18.800377 -18.783120 -18.783068 -14.096997 -14.074210 -9.994778 -9.994444 -9.992057 -9.970885 -9.969768 -9.955596 -9.950937 -9.948727 -9.946119 -9.945629 -9.943217 -9.942088 -9.937062 -9.202682 -9.199938 -7.910364 -7.028785 -7.026099 -7.014718 -7.013969 -7.011902 -7.011243 -5.929957 -5.928973 -5.927561 -1.001976 -0.978535 -0.915644 -0.898985 -0.850355 -0.839986 -0.806038 -0.793169 -0.781882 -0.727733 -0.719081 -0.703396 -0.695748 -0.648855 -0.626372 -0.597490 -0.585225 -0.566869 -0.555941 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97486 1.00987 1.09330 0.92296 1.80384 1.78096 1.80247 0.22697 0.22898 0.22772 0.94038 0.64651 0.91559 0.95246 0.54247 0.96945 0.74384 1.22400 0.97484 1.00992 1.09348 0.92161 1.78566 1.79927 1.80234 0.22857 0.22729 0.22771 0.70706 0.88242 0.91411 0.62264 0.86595 0.96574 0.74107 1.22733 0.97809 1.00481 1.16359 0.53961 1.79812 1.79692 1.79489 0.20871 0.20783 0.21029 0.71678 0.71222 0.65868 0.46435 0.29876 0.48440 1.13266 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0.91688 0.76795 0.12360 0.09186 0.21052 1.17437 0.81408 0.75229 0.55316 0.90927 0.93974 0.76538 0.05718 0.17740 0.25052 1.17432 0.81416 0.76203 0.52093 0.88233 0.92507 0.80581 0.04272 0.22956 0.24156 1.17445 0.81392 0.74116 0.67964 0.94231 0.76833 0.83645 -0.09397 -0.03985 0.24796 1.17438 0.81409 0.75471 0.51485 0.95048 0.89686 0.76931 0.12965 -0.03267 0.22568 1.17446 0.81396 0.74454 0.65854 0.79664 0.90879 0.83956 -0.08200 0.00260 0.24562 0.50664 0.21101 0.50672 0.21247 0.51265 0.25264 0.50895 0.20948 0.49342 0.22308 0.50724 0.20512 0.51376 0.25169 0.51309 0.27351 0.51035 0.22778 0.47449 0.14464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.006653 0.003520 0.993543 -0.569722 -0.508058 -0.505911 -0.433263 0.012077 -0.096404 0.505035 -0.196127 -0.193398 -0.401298 -0.340980 0.500295 -0.341625 -0.393392 -0.398483 -0.070385 -0.197341 -0.102715 0.282352 0.280815 0.234711 0.281567 0.283506 0.287644 0.234552 0.213398 0.261870 0.380871 0.00000 1.58467559e+00 2.53041755e+00 4.66317518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0278 6.4317 1.1853 7.6808 -179.6538 -130.2938 -150.0422 9.3251 -12.6587 -3.8933 -26.3238 23.0361 3.2877 9.3251 -12.6587 -3.8933 57.9043 161.4811 -12.0641 -20.1744 118.0430 101.7190 -36.3014 23.8411 4.0913 25.9195 -20392.4470 -1908.7324 -309.3872 1011.0594 -865.7813 351.3945 5.2305 -5.3791 23.9597 -3549.8079 -3290.8890 -405.3979 -171.9604 -59.2299 156.2698 0 -2153.2378897 4.823E-9 2.835E-5 -19.571137,17.1267776,2.4443595,6.9329616,-9.4114378,-2.8946009 C01 [X(C13H10Cl2N2O3S1)] 1.5846756 2.5304176 0.4663175 @ 0.000000401 -0.000033480 0.000001141 0.000035572 -0.000013829 0.000000651 0.000100804 0.000096179 -0.000080740 -0.000015993 0.000001188 0.000093981 0.000008075 -0.000020390 0.000011635 0.000002356 -0.000037140 -0.000012184 -0.000010637 0.000017855 0.000002627 0.000004255 -0.000015450 -0.000003108 -0.000122152 -0.000056340 0.000007501 0.000001887 -0.000006364 -0.000002851 0.000017339 -0.000007273 -0.000004229 0.000023487 0.000010109 -0.000013183 -0.000004982 0.000006109 0.000000209 -0.000010972 -0.000007635 0.000003014 0.000017239 0.000006619 -0.000007329 -0.000009445 -0.000029919 0.000006101 -0.000012506 -0.000005518 -0.000001885 -0.000006594 0.000020569 -0.000001496 0.000028662 0.000068161 0.000000327 0.000030263 -0.000001359 -0.000001807 -0.000075354 0.000012796 -0.000000054 -0.000000579 0.000002281 0.000001590 0.000000994 -0.000002654 0.000004788 -0.000003691 -0.000004640 0.000000653 -0.000000446 -0.000001038 0.000002236 0.000000266 -0.000004179 -0.000003871 0.000002828 0.000006673 0.000001588 -0.000003023 0.000000384 -0.000002634 -0.000000528 -0.000004366 0.000003429 -0.000005130 0.000002472 -0.000002807 0.000007603 0.000000179 -0.000003291 335.1216999999998 AuxInfo=1/0/N:17,13,14,11,12,20,16,18,15,10,9,21,19,2,1,8,7,4,5,6,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:31ClClSOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s7;s3;s7;s9;s9;s10s11;s10s12;;s15;s15;s8s15;s1s16;s17;s2s19s20;s11;s12;s13;s14;s7;s16;s17;s18;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000247788 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10Cl2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.1216999999998 0 1 AuxInfo=1/0/N:17,13,14,11,12,20,16,18,15,10,9,21,19,2,1,8,7,4,5,6,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:31ClClSOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s7;s3;s7;s9;s9;s10s11;s10s12;;s15;s15;s8s15;s1s16;s17;s2s19s20;s11;s12;s13;s14;s7;s16;s17;s18;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27648.inp" -scrdir="/scratch/" chk=000247788-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 000247788 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000038 0.042952 0.010115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.327833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.3829962858 254 580 254 88 88 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1216999999998 AuxInfo=1/0/N:17,13,14,11,12,20,16,18,15,10,9,21,19,2,1,8,7,4,5,6,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:31ClClSOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s7;s3;s7;s9;s9;s10s11;s10s12;;s15;s15;s8s15;s1s16;s17;s2s19s20;s11;s12;s13;s14;s7;s16;s17;s18;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287283 0.000000 10.570815 13.158596 0.000000 10.884214 13.466026 1.863562 0.000000 11.901545 14.337920 1.619269 2.825417 0.000000 10.317988 13.139306 1.618900 2.821649 2.812916 0.000000 6.789219 8.249223 6.037996 6.528394 6.756926 6.783063 0.000000 5.451196 6.910432 6.866511 7.316746 7.775069 7.370171 1.371187 0.000000 9.146460 11.530614 1.854821 2.773594 2.851656 2.858381 4.183296 5.045347 0.000000 7.381742 9.253382 4.636287 5.197561 5.408284 5.419229 1.402064 2.414174 2.781518 0.000000 9.613062 11.679743 2.806606 3.543033 3.126375 4.098601 3.718433 4.865211 1.405996 2.452325 0.000000 7.820584 10.345278 2.813561 3.513630 4.107244 3.158024 3.735111 4.249426 1.406894 2.446064 2.475318 0.000000 8.805725 10.600727 4.113442 4.717299 4.513672 5.235534 2.429679 3.697072 2.410038 1.424408 1.405078 2.839246 0.000000 6.810268 9.114255 4.121514 4.698146 5.242393 4.541549 2.461025 2.845281 2.416362 1.423778 2.849242 1.404912 2.470688 0.000000 4.106531 4.644991 9.213853 9.599550 10.183397 9.564762 3.674462 2.428992 7.426228 4.842995 7.292910 6.491264 6.089234 5.106807 0.000000 2.770528 4.122171 9.104318 9.476066 10.237979 9.230435 4.270021 2.899144 7.428264 5.152695 7.563161 6.297650 6.529138 5.015114 1.423484 0.000000 4.626521 4.094737 10.561308 10.928401 11.466579 10.961618 4.802146 3.705077 8.749271 6.081804 8.504823 7.874843 7.228534 6.479400 1.422250 2.450387 0.000000 5.287094 6.109352 8.154660 8.571960 8.998705 8.685147 2.309130 1.319581 6.318540 3.602210 6.012197 5.567881 4.737881 4.164343 1.464802 2.521351 2.494328 0.000000 1.810681 2.817310 10.341288 10.683057 11.532020 10.348837 5.670701 4.300493 8.723112 6.539452 8.931169 7.527999 7.925249 6.307766 2.450011 1.402736 2.815992 3.800221 0.000000 4.122431 2.777267 11.647215 11.992640 12.638713 11.920330 6.087960 4.886681 9.875771 7.299125 9.746017 8.892333 8.516082 7.528139 2.459785 2.828741 1.408161 3.791293 2.444722 0.000000 2.813490 1.806998 11.551960 11.885402 12.672587 11.646753 6.454697 5.128408 9.868141 7.498372 9.939093 8.744479 8.824823 7.458563 2.838194 2.447665 2.440296 4.302788 1.415943 1.410505 0.000000 10.699484 12.707119 2.920356 3.617361 2.668966 4.403595 4.611663 5.840438 2.176654 3.453945 1.094180 3.458803 2.184912 3.943074 8.254261 8.601078 9.412742 6.920766 9.979810 10.692020 10.950472 0.000000 7.720490 10.482127 2.929958 3.564614 4.424140 2.717895 4.636628 4.926109 2.176567 3.447110 3.458146 1.094384 3.933283 2.181235 6.981823 6.571655 8.396608 6.235338 7.684499 9.295266 8.985301 4.348368 0.000000 9.386480 10.892940 4.973900 5.516090 5.106720 6.203488 2.662158 4.031506 3.407849 2.192044 2.167366 3.935636 1.096398 3.464452 6.275489 6.930414 7.261345 4.838742 8.331986 8.615491 9.091391 2.516694 5.029668 0.000000 5.742173 8.166746 4.992867 5.494177 6.221280 5.158287 2.692025 2.508692 3.418052 2.175723 3.940481 2.179469 3.452493 1.091485 4.448329 4.126518 5.863272 3.773278 5.349661 6.783020 6.570633 5.034420 2.533594 4.356850 0.000000 7.515893 8.642046 6.574952 7.048875 7.094535 7.474226 1.030609 2.092460 4.747801 2.098495 3.996372 4.542614 2.596347 3.380238 3.997091 4.861504 4.892274 2.533617 6.230867 6.262441 6.835141 4.714274 5.516580 2.380655 3.715432 0.000000 2.894314 4.988023 8.170627 8.554612 9.372659 8.214894 3.901610 2.588053 6.563268 4.526304 6.845276 5.357288 5.944388 4.152352 2.179793 1.093129 3.440761 2.744544 2.170764 3.921868 3.439653 7.914621 5.546372 6.493144 3.178987 4.676907 0.000000 5.722459 4.943714 10.853638 11.223496 11.635561 11.388990 4.888039 4.027992 9.009320 6.255826 8.595181 8.277245 7.249697 6.872729 2.187028 3.447345 1.095939 2.711843 3.911905 2.166587 3.428948 9.421997 8.909699 7.116393 6.403210 4.744577 4.351771 0.000000 6.254490 6.661387 8.604844 9.018719 9.289751 9.289205 2.567995 2.125307 6.750091 3.968674 6.218504 6.194908 4.851053 4.823932 2.198238 3.491078 2.674852 1.108346 4.647569 4.080616 4.889665 7.011998 6.976868 4.697864 4.628103 2.323221 3.838083 2.421402 0.000000 4.980002 2.886079 12.668325 13.005328 13.617767 12.979853 6.982168 5.850764 10.877758 8.247514 10.679391 9.934371 9.409195 8.557749 3.454576 3.922308 2.180734 4.673410 3.431935 1.093646 2.166579 11.593248 10.366441 9.425167 7.845928 7.048210 5.015436 2.504224 4.772127 0.000000 11.696710 14.357442 2.363480 1.001669 3.051932 3.011898 7.524901 8.300527 3.667884 6.185047 4.440711 4.396744 5.673533 5.641594 10.568950 10.400128 11.906990 9.562484 11.578950 12.951614 12.805800 4.383163 4.302447 6.442917 6.401574 8.042593 9.455244 12.217360 10.019438 13.971721 0.000000 C13H10Cl2N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.1216999999998 AuxInfo=1/0/N:17,13,14,11,12,20,16,18,15,10,9,21,19,2,1,8,7,4,5,6,3/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,19.1,20.1/rA:31ClClSOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;;s7;s3;s7;s9;s9;s10s11;s10s12;;s15;s15;s8s15;s1s16;s17;s2s19s20;s11;s12;s13;s14;s7;s16;s17;s18;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6175401 0.0629624 0.0580290 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= 12561 NPrTT= 62596 LenC2= 9234 LenP2D= 28432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.05D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2152.56127386811 -2152.32549769568 0.235776172431 -2152.63410030466 -0.308602608978 -2151.89184683410 0.742253470557 -2153.20059127214 -1.308744438037 -2153.14881509635 0.051776175790 -2153.10867863377 0.040136462576 -2153.23236903496 -0.123690401188 -2153.23753093276 -0.005161897802 -2153.23774197298 -0.000211040224 -2153.23776598043 -0.000024007446 -2153.23776807679 -0.000002096362 -2153.23789153082 -0.000123454030 -2153.23789042060 0.000001110225 -2153.23789143404 -0.000001013448 -2153.23789175155 -0.000000317506 -2153.23789197558 -0.000000224033 -2153.23789200415 -0.000000028564 -2153.23789200549 -0.000000001346 -2153.23789200584 -0.000000000351 -2153.23789200590 -0.000000000056 -2153.23789200586 0.000000000036 -2153.23789201 22 2.145728770788e+03 -8.706381492148e+03 2.594031833068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916485. IVT= 215620 IEndB= 215620 NGot= 939524096 MDV= 414898172 LenX= 414898172 LenY= 414833215 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= 32385 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710459. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.52D-14 1.04D-09 XBig12= 1.69D+03 2.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.52D-14 1.04D-09 XBig12= 3.45D+02 4.02D+00. 93 vectors produced by pass 2 Test12= 1.52D-14 1.04D-09 XBig12= 1.40D+00 2.10D-01. 93 vectors produced by pass 3 Test12= 1.52D-14 1.04D-09 XBig12= 3.17D-03 9.97D-03. 90 vectors produced by pass 4 Test12= 1.52D-14 1.04D-09 XBig12= 9.04D-07 6.92D-05. 24 vectors produced by pass 5 Test12= 1.52D-14 1.04D-09 XBig12= 1.03D-10 1.02D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.04D-09 XBig12= 2.66D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 489 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 501.344 4.811 225.947 -1.174 -1.051 96.190 873.233 -12.671 519.762 -17.017 -10.780 191.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2221.900S 2018-01-28T12:03:23.000+01:00 -100.72378 -100.72103 -88.31987 -18.80038 -18.78312 -18.78306 -14.09700 -14.07421 -9.99478 -9.99445 -9.99206 -9.97089 -9.96977 -9.95560 -9.95094 -9.94873 -9.94612 -9.94563 -9.94322 -9.94209 -9.93706 -9.20269 -9.19994 -7.91036 -7.02879 -7.02611 -7.01472 -7.01397 -7.01191 -7.01125 -5.92996 -5.92897 -5.92756 -1.00198 -0.97854 -0.91564 -0.89898 -0.85036 -0.83999 -0.80604 -0.79317 -0.78188 -0.72773 -0.71908 -0.70340 -0.69575 -0.64886 -0.62637 -0.59749 -0.58522 -0.56687 -0.55594 -0.52522 -0.51430 -0.49283 -0.48076 -0.47125 -0.45048 -0.44201 -0.43643 -0.43010 -0.41931 -0.41671 -0.41292 -0.41006 -0.40750 -0.39061 -0.38815 -0.36460 -0.36189 -0.36115 -0.35013 -0.34487 -0.32624 -0.31291 -0.29494 -0.29101 -0.28473 -0.27645 -0.27372 -0.27036 -0.26463 -0.26320 -0.25653 -0.25296 -0.24506 -0.24374 -0.20676 -0.12109 -0.11070 -0.07829 -0.07222 -0.07069 -0.05558 -0.03496 -0.02389 -0.00006 0.00191 0.01231 0.01994 0.05054 0.06418 0.07225 0.07331 0.08026 0.09431 0.09803 0.11779 0.12336 0.13947 0.14131 0.15720 0.16529 0.17717 0.18697 0.19081 0.19784 0.21049 0.22158 0.23331 0.24846 0.25058 0.26589 0.27147 0.28799 0.30002 0.30144 0.30474 0.30619 0.31234 0.31311 0.32160 0.32804 0.33757 0.34168 0.34834 0.34938 0.35630 0.36119 0.36910 0.37118 0.37239 0.37346 0.38362 0.38435 0.39444 0.39548 0.40347 0.40728 0.41129 0.42427 0.43064 0.43513 0.46426 0.46610 0.48222 0.49669 0.50863 0.50997 0.51846 0.53017 0.54902 0.55988 0.57609 0.58605 0.58747 0.59577 0.59902 0.60063 0.61298 0.61604 0.62358 0.63366 0.65393 0.65984 0.66992 0.68866 0.69529 0.70559 0.70956 0.72927 0.73169 0.75399 0.76803 0.77858 0.79121 0.80115 0.80817 0.82570 0.82956 0.85939 0.87362 0.88939 0.90362 0.90511 0.93341 0.93562 0.95361 0.95799 0.96449 0.99416 1.01097 1.02116 1.04343 1.07772 1.09393 1.09790 1.13394 1.15965 1.16992 1.19799 1.22937 1.29289 1.29766 1.31145 1.38677 1.39852 1.40725 1.44326 1.52459 1.59778 5.00982 5.04810 5.08160 5.83993 5.84191 5.87642 5.88126 5.90493 5.94148 7.30479 8.73203 8.89184 22.23114 22.24428 22.47235 22.50211 22.53041 22.53812 22.57345 22.59249 22.62963 22.66966 22.67615 22.73942 22.75082 31.43009 31.51807 41.35483 41.41097 41.45023 191.53776 217.62768 217.80482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.006672 0.003519 0.993535 -0.569730 -0.508063 -0.505913 -0.433262 0.012091 -0.096375 0.505046 -0.196207 -0.193282 -0.401297 -0.341058 0.500341 -0.341633 -0.393419 -0.398480 -0.070416 -0.197343 -0.102697 0.282359 0.280808 0.234711 0.281587 0.283506 0.287641 0.234555 0.213401 0.261875 0.380874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O O N N C C C C C C C C C C C C C -0.006672 0.003519 0.993535 -0.188857 -0.508063 -0.505913 -0.149756 0.012091 -0.096375 0.505046 0.086152 0.087525 -0.166586 -0.059471 0.500341 -0.053992 -0.158864 -0.185079 -0.070416 0.064532 -0.102697 0.00000 -1.46212980e+00 -2.58429574e+00 5.61649188e-01 5.01344317e+02 4.81115488e+00 2.25946754e+02 -1.17445503e+00 -1.05102462e+00 9.61900717e+01 -5.8037 0.0007 0.0009 0.0015 2.2965 3.7494 16.2869 21.5631 26.6343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0359 21.5550 26.6301 44.6980 55.5336 95.2423 100.5962 146.4737 150.9313 165.2720 173.8512 180.4685 189.8573 213.6374 256.0866 260.6989 277.3299 297.1481 309.4702 353.6880 356.2973 371.6731 392.6239 416.0023 416.4374 438.0515 442.9976 466.3715 511.9207 549.6985 570.8498 578.5102 614.7680 618.0084 654.8628 662.5001 703.3515 705.0428 728.1456 817.3061 823.9391 827.3768 836.0109 849.6702 900.5246 922.1912 925.5388 955.5648 961.7681 965.3381 983.0609 986.9294 1001.8841 1044.0658 1056.3410 1093.1292 1114.8412 1126.3305 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