Gaussian 09 GINC-KIMIK2034 CBGUSER 000115347 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.1567 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,11,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s5;s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14154.inp" -scrdir="/scratch/" chk=000115347.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000115347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 4 5 11 22 6 20 21 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 1.8152 1.7821 1.361 0.9727 1.4599 1.0193 1.0191 1.5236 1.0958 1.0958 1.3949 1.3949 1.0958 1.0961 1.3948 1.0873 1.3948 1.0872 1.395 1.0865 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 6 6 20 1 1 1 6 6 12 1 1 7 3 3 3 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 22 20 21 21 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 101.736 108.8996 109.6727 109.3325 106.2708 110.3445 108.7385 108.8357 110.4623 110.3961 108.002 119.9988 120.0019 119.9993 109.8542 108.5736 108.8865 110.6706 110.8081 107.9846 119.9983 121.052 118.9497 120.0065 121.0389 118.9546 120.0041 119.6692 120.3267 119.9975 119.2894 120.7131 119.9996 120.0061 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 22 22 20 20 20 21 21 21 1 1 1 12 12 12 13 13 13 1 1 8 8 1 1 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 5 5 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 12 13 7 8 9 10 4 14 15 4 14 15 3 14 15 3 14 15 3 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 2 10 2 10 2 9 2 9 179.999 -58.702 58.7195 -89.9943 90.0058 -179.9994 -0.0092 -60.8403 178.0111 60.6743 -176.9922 61.8592 -55.4776 -179.9811 -60.101 59.6617 59.7504 179.6304 -60.6068 -59.6341 60.246 -179.9913 -179.9911 0.0263 0.0089 -179.9738 -179.9939 -0.0259 0.0061 179.9741 -0.0222 -179.9967 179.9608 -0.0137 -0.0078 179.9852 -179.9765 0.0165 -179.9893 0.0205 -0.0149 179.9949 -179.9957 -0.0055 0.0114 -179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 3912 LenP2D= 13164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.80D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00173 0.00375 0.00598 0.01900 0.02047 0.02155 0.02156 0.02156 0.02157 0.02160 0.02163 0.02169 0.02186 0.02282 0.04632 0.05133 0.05413 0.05693 0.09243 0.10880 0.12673 0.13193 0.15225 0.15984 0.15997 0.16001 0.16026 0.16181 0.16983 0.19989 0.21937 0.22098 0.22546 0.22857 0.23393 0.24966 0.25070 0.25358 0.27299 0.30694 0.34017 0.34145 0.34200 0.34475 0.35136 0.35175 0.35220 0.35440 0.37994 0.42258 0.42600 0.44245 0.44501 0.46334 0.46541 0.47217 0.48971 0.51825 0.52980 RFO step: Lambda=-2.33716578D-08. 1 2 3 0.00286084 0.00000469 0.00000000 0.00000333 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.61336 3.48524 2.65651 1.86957 2.78408 1.93248 1.93045 2.90937 2.08619 2.08093 2.67878 2.67208 2.08908 2.10855 2.66282 2.06935 2.67047 2.06851 2.67377 2.06699 2.67597 2.07478 1.73553 1.93542 2.01182 2.01916 1.97462 1.90260 1.87979 1.89700 1.94558 1.92898 1.90862 2.10357 2.09414 2.08492 1.91022 1.89086 1.99078 1.90007 1.90537 1.86434 2.10545 2.08622 2.09148 2.10170 2.08608 2.09541 2.08468 2.11984 2.07862 2.08612 2.09320 2.10386 2.03655 2.14320 2.10343 3.05671 -1.11301 0.95306 -1.40199 1.77556 -3.13104 0.00689 -1.27352 2.94015 0.86658 2.65045 0.58093 -1.49263 3.11000 -1.10940 0.91980 1.03721 3.10100 -1.15299 -1.08929 0.97450 3.00370 -3.11816 0.01326 -0.01233 3.11908 3.11085 -0.02769 0.00483 -3.13372 0.01004 -3.14106 -3.12135 0.01074 0.00480 -3.13831 -3.13986 0.00021 3.13778 -0.00024 0.00546 -3.13256 3.13826 -0.00713 -0.00181 3.13599 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00026 0.00022 0.00002 0.00013 0.00004 0.00007 0.00011 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00007 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00010 -0.00002 -0.00010 -0.00007 -0.00022 -0.00020 -0.00013 -0.00006 -0.00011 0.00006 0.00010 -0.00016 0.00017 -0.00011 -0.00008 0.00019 -0.00001 -0.00005 -0.00004 -0.00007 0.00004 0.00012 -0.00015 -0.00001 0.00017 -0.00006 -0.00006 0.00012 -0.00002 0.00017 -0.00014 -0.00012 0.00011 0.00001 -0.00009 -0.00006 0.00016 0.00238 0.00241 0.00258 -0.00064 -0.00074 -0.00016 -0.00024 -0.00082 -0.00070 -0.00080 -0.00010 0.00002 -0.00008 0.00081 0.00070 0.00083 0.00092 0.00081 0.00094 0.00074 0.00064 0.00076 -0.00011 0.00003 -0.00002 0.00012 0.00011 0.00013 0.00002 0.00004 0.00002 -0.00001 -0.00012 -0.00015 -0.00001 -0.00004 -0.00004 -0.00006 -0.00009 -0.00001 -0.00006 0.00001 0.00009 0.00001 0.00012 0.00004 0.00000 -0.00007 -0.00004 -0.00003 0.00006 0.00002 0.00000 -0.00013 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00012 -0.00008 -0.00002 -0.00010 -0.00020 0.00010 -0.00011 0.00008 -0.00005 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00003 0.00001 0.00010 -0.00005 0.00002 0.00004 0.00002 -0.00006 -0.00003 0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00003 -0.00007 0.00004 0.00001 0.00000 -0.00001 0.00194 0.00187 0.00181 -0.00070 -0.00080 -0.00015 -0.00009 -0.00033 -0.00041 -0.00043 0.00013 0.00005 0.00003 0.00033 0.00033 0.00038 0.00043 0.00043 0.00048 0.00050 0.00049 0.00055 -0.00002 -0.00015 0.00009 -0.00005 0.00009 0.00010 -0.00001 0.00000 -0.00009 -0.00002 0.00005 0.00012 -0.00006 0.00001 -0.00007 0.00000 0.00008 0.00002 0.00001 -0.00005 -0.00001 0.00006 -0.00009 -0.00002 0.00002 0.00019 0.00017 -0.00002 0.00019 0.00006 0.00006 -0.00002 -0.00004 -0.00002 -0.00002 -0.00007 0.00000 -0.00009 -0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00000 -0.00006 -0.00003 -0.00022 -0.00015 -0.00025 -0.00031 -0.00033 0.00004 -0.00022 0.00013 0.00005 -0.00014 0.00014 -0.00012 -0.00005 0.00018 -0.00006 -0.00008 -0.00002 0.00004 -0.00001 0.00014 -0.00011 0.00000 0.00011 -0.00008 0.00000 0.00008 -0.00004 0.00016 -0.00011 -0.00008 0.00003 0.00005 -0.00008 -0.00006 0.00014 0.00432 0.00428 0.00439 -0.00135 -0.00155 -0.00031 -0.00033 -0.00115 -0.00111 -0.00122 0.00003 0.00006 -0.00005 0.00113 0.00103 0.00121 0.00135 0.00124 0.00142 0.00124 0.00113 0.00131 -0.00013 -0.00013 0.00007 0.00007 0.00020 0.00024 0.00001 0.00004 -0.00007 -0.00003 -0.00007 -0.00003 -0.00007 -0.00003 -0.00011 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00008 0.00007 0.00003 0.00002 3.61338 3.48544 2.65668 1.86956 2.78427 1.93254 1.93052 2.90935 2.08615 2.08091 2.67876 2.67201 2.08908 2.10846 2.66281 2.06931 2.67052 2.06849 2.67374 2.06699 2.67591 2.07476 1.73531 1.93527 2.01158 2.01885 1.97429 1.90264 1.87957 1.89714 1.94563 1.92884 1.90876 2.10345 2.09409 2.08510 1.91016 1.89079 1.99076 1.90011 1.90536 1.86448 2.10533 2.08622 2.09159 2.10161 2.08608 2.09549 2.08464 2.12000 2.07851 2.08604 2.09323 2.10391 2.03647 2.14314 2.10358 3.06104 -1.10873 0.95745 -1.40334 1.77401 -3.13135 0.00657 -1.27467 2.93903 0.86536 2.65048 0.58100 -1.49268 3.11113 -1.10837 0.92101 1.03856 3.10224 -1.15156 -1.08805 0.97563 3.00501 -3.11829 0.01313 -0.01227 3.11915 3.11105 -0.02746 0.00483 -3.13367 0.00996 -3.14109 -3.12142 0.01071 0.00473 -3.13834 -3.13997 0.00015 3.13777 -0.00023 0.00542 -3.13259 3.13834 -0.00707 -0.00177 3.13601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.008106 0.002861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.815854e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 4 5 11 22 6 20 21 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 1.9121 1.8443 1.4058 0.9893 1.4733 1.0226 1.0216 1.5396 1.104 1.1012 1.4175 1.414 1.1055 1.1158 1.4091 1.0951 1.4132 1.0946 1.4149 1.0938 1.4161 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 6 6 20 1 1 1 6 6 12 1 1 7 3 3 3 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 22 20 21 21 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 99.4385 110.8913 115.269 115.6894 113.1373 109.0109 107.7043 108.6903 111.4733 110.5226 109.3557 120.5259 119.9853 119.4571 109.4473 108.3385 114.0632 108.8661 109.1695 106.8189 120.6332 119.5313 119.8329 120.4184 119.5235 120.0579 119.4435 121.458 119.0963 119.5259 119.9316 120.5424 116.6858 122.7961 120.5178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 22 22 20 20 20 21 21 21 1 1 1 12 12 12 13 13 13 1 1 8 8 1 1 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 5 5 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 12 13 7 8 9 10 4 14 15 4 14 15 3 14 15 3 14 15 3 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 2 10 2 10 2 9 2 175.1367 -63.7708 54.6061 -80.3282 101.7319 -179.3953 0.3949 -72.9672 168.4581 49.6515 151.8597 33.285 -85.5217 178.1898 -63.5638 52.7008 59.4278 177.6742 -66.0612 -62.4117 55.8347 172.0993 -178.6573 0.7597 -0.7066 178.7104 178.2385 -1.5868 0.2765 -179.5487 0.575 -179.9694 -178.8402 0.6153 0.275 -179.8122 -179.9007 0.0121 179.7816 -0.0137 0.3131 -179.4822 179.8088 -0.4088 -0.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.1567 AuxInfo=1/0/N:9,10,7,8,6,4,11,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s5;s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.932963 0.000000 4.059681 8.792849 0.000000 1.815154 6.547928 2.442024 0.000000 1.782131 4.150832 5.230382 2.790471 0.000000 2.745708 8.061892 1.459936 1.523551 4.171332 0.000000 2.758188 3.658577 5.899139 3.568318 1.394912 4.944418 0.000000 2.758181 3.658560 5.899486 3.568438 1.394854 4.944538 2.416000 0.000000 4.058352 2.386819 7.049132 4.756695 2.415963 6.208293 1.394826 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74099 1.22744 0.97670 1.00875 1.06277 0.87397 1.78928 1.81324 1.79551 0.21205 0.20855 0.21172 0.58807 0.89072 0.65929 0.25684 0.93957 0.52275 1.13224 0.85949 0.94759 0.88106 1.08035 1.12467 1.27989 0.30273 0.30978 0.49015 1.15941 0.83100 0.84720 0.78510 0.94353 1.12432 0.99117 0.17096 0.41664 0.25711 1.17427 0.81415 0.72225 0.74970 0.86650 0.96081 0.85254 0.09180 0.30337 0.14117 1.17431 0.81404 0.73858 0.60318 0.86179 0.93445 0.82991 0.01595 0.06727 0.20982 1.17428 0.81431 0.73211 0.60448 0.84995 0.95796 0.84238 0.08277 0.22363 0.08805 1.17440 0.81403 0.75839 0.50290 0.90332 0.94422 0.77044 -0.00617 0.13576 0.19592 1.17440 0.81402 0.75795 0.49840 0.90127 0.94385 0.77374 -0.00019 0.14637 0.19334 1.17430 0.81412 0.75070 0.51237 0.91087 0.92861 0.81092 0.08148 0.13536 0.22437 1.17428 0.81412 0.74683 0.51274 0.91528 0.91436 0.83044 0.14138 0.09977 0.25979 1.17440 0.81403 0.78093 0.26327 0.78206 0.97802 0.80388 0.01703 -0.09873 0.16361 0.51505 0.23857 0.51128 0.20195 0.51839 0.24942 0.52153 0.27906 0.51696 0.22196 0.51757 0.22642 0.51462 0.22872 0.51849 0.25797 0.51099 0.23764 0.51082 0.22212 0.49333 0.15175 0.1231 -2.9906 -1.0193 3.1619 -60.8010 -65.8739 -80.1879 0.8684 1.7088 5.0418 8.1533 3.0803 -11.2336 0.8684 1.7088 5.0418 5.1751 2.2745 -24.7117 -36.0406 -66.9513 -6.2071 -28.2156 -5.9064 -9.8874 6.5204 -2715.3012 -308.7919 -352.7254 12.8145 20.0964 0.0600 -0.0105 -28.1277 8.4785 -552.1351 -647.1789 -118.7755 103.3939 -0.7336 -15.9946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,10,7,8,6,4,11,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s5;s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075237 0.000000 4.154113 8.949590 0.000000 1.912108 6.686508 2.459911 0.000000 1.844311 4.231439 5.323655 2.866053 0.000000 2.818570 8.209945 1.473271 1.539572 4.252435 0.000000 2.840208 3.696951 5.859833 3.543614 1.417549 4.919590 0.000000 2.829770 3.751516 6.154225 3.768689 1.414005 5.160838 2.445463 0.000000 4.157467 2.400966 7.044217 4.770988 2.455730 6.219546 1.409104 2.831014 0.000000 4.151941 2.477474 7.298656 4.946382 2.453534 6.418190 2.826658 1.413152 2.458055 0.000000 4.670942 1.405764 7.683115 5.354014 2.826972 6.864438 2.438775 2.444298 1.414900 1.416061 0.000000 2.481684 6.521825 2.731099 1.103962 3.037872 2.198493 3.885179 3.547893 4.919311 4.662315 5.240798 0.000000 2.493638 6.377916 2.739376 1.101181 2.965034 2.184395 3.182587 4.035060 4.339306 5.006515 5.123916 1.799209 0.000000 3.004757 8.515448 2.101788 2.166355 4.523045 1.105493 4.989246 5.625744 6.350021 6.868214 7.169994 3.097214 2.481668 0.000000 2.909430 8.628650 2.180847 2.177947 4.536454 1.115799 5.441128 5.263822 6.750958 6.612863 7.250631 2.573715 3.095291 1.783520 0.000000 2.963160 4.571787 5.602577 3.504234 2.176887 4.685349 1.095054 3.435972 2.172547 3.921584 3.432235 4.108386 2.949348 4.535814 5.333050 0.000000 2.946805 4.648913 6.130281 3.893189 2.173248 5.120834 3.436151 1.094608 3.925609 2.178238 3.438348 3.517427 4.422765 5.703659 5.004499 4.337796 0.000000 5.028868 2.595551 7.662863 5.525549 3.454917 6.918539 2.188765 3.924635 1.093804 3.440978 2.168755 5.754926 4.927477 6.944818 7.550006 2.524767 5.019239 0.000000 5.009099 2.745607 8.058650 5.779415 3.446510 7.217741 3.924573 2.179627 3.454637 1.097928 2.188797 5.350906 5.931690 7.753970 7.314955 5.019463 2.509245 4.347596 0.000000 4.563439 9.085017 1.022622 2.836225 5.612448 2.121914 6.274362 6.236223 7.373982 7.348503 7.850505 2.697092 3.247960 2.992448 2.503055 6.172878 6.095804 8.056160 8.000393 0.000000 4.912747 9.853410 1.021551 3.348204 6.188567 2.125776 6.646148 7.096463 7.862333 8.254784 8.587421 3.737671 3.526175 2.336427 2.713110 6.266946 7.082825 8.417292 9.042605 1.705958 0.000000 6.527901 0.989335 9.431736 7.167717 4.705546 8.694239 4.420590 3.940794 3.243530 2.539553 1.986666 6.882023 6.970776 9.086207 9.025002 5.378544 4.669271 3.567987 2.385038 9.478883 10.373803 0.000000 2.4899608 0.3646582 0.3547806 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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 21173 LenC2= 3893 LenP2D= 13006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -838.569765964924 -838.628254928900 -0.058488963976 -838.786754348707 -0.158499419807 -838.788935500338 -0.002181151632 -838.793232383977 -0.004296883639 -838.793637697544 -0.000405313567 -838.793650405204 -0.000012707660 -838.793653461180 -0.000003055975 -838.793772288631 -0.000118827451 -838.793772488981 -0.000000200350 -838.793772363143 0.000000125839 -838.793772546976 -0.000000183833 -838.793772548620 -0.000000001644 -838.793772548715 -0.000000000095 -838.793772548731 -0.000000000016 -838.793772548724 0.000000000007 -838.793772549 16 8.363315938396e+02 -3.287459387166e+03 9.554566002195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84454249e-02 -1.17658607e+00 -4.01007429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010368790 -0.000927045 0.040946797 -0.024711547 0.016399935 -0.009388209 0.006448330 0.002191568 -0.012222679 0.007969673 0.002586899 -0.019620817 0.003410778 -0.000810254 -0.002843790 -0.001237760 -0.000143458 0.004103915 -0.003764434 0.008758061 -0.001223999 -0.001744185 -0.010742305 -0.000589799 -0.004901006 0.015608029 -0.001627105 0.004828473 -0.011223826 0.001991354 0.012377349 -0.001852748 0.004676841 -0.000733974 -0.005552660 -0.004623717 0.001616752 0.003872105 -0.003884328 -0.000878510 0.005145568 0.003931086 -0.005062268 -0.007949707 0.014699980 0.004065116 0.002970293 0.001795897 0.004522826 -0.002984353 0.002099454 -0.004660397 0.003240000 -0.001691863 -0.004575261 -0.006823501 -0.001627572 -0.004895918 -0.005885378 -0.010121073 0.011574588 0.006394765 -0.000992235 -0.010017416 -0.012271986 -0.003788138 0.040946797 0.009094217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.807607068495 -838.807618957226 -0.000011888730 -838.807618887303 0.000000069922 -838.807619009940 -0.000000122637 -838.807619013987 -0.000000004047 -838.807619017038 -0.000000003051 -838.807619017068 -0.000000000030 -838.807619017088 -0.000000000020 -838.807619017 8 8.354999007655e+02 -3.260522720519e+03 9.426557638324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O 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 -88.069425 -18.797210 -13.975667 -9.973912 -9.929563 -9.926912 -9.915433 -9.915072 -9.914212 -9.913090 -9.908528 -7.670394 -5.693876 -5.689203 -5.678970 -0.974803 -0.801092 -0.783544 -0.715086 -0.685019 -0.670378 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2.199520 2.470332 2.567927 2.370518 2.614996 2.697423 2.601551 2.907785 2.768523 2.876614 2.982391 3.204004 2.995090 2.964822 2.773914 2.822773 3.000389 3.073441 2.906550 2.515203 2.644475 2.520143 2.683348 3.020422 2.668692 2.993107 2.929320 5.080032 13.884032 13.837867 13.884053 29.746440 57.407526 57.408452 57.406015 57.407885 57.387911 57.385841 57.395139 57.382116 80.073646 105.845806 495.227992 8.354999007655D+02 PT792.700S 2017-08-29T03:56:21.000+02:00 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 S O N C C C C C C C C H H H H H H H H H H H 0.221799 -0.407964 -0.526440 -0.676553 -0.249312 -0.369929 -0.193204 -0.203162 -0.343113 -0.409001 0.321498 0.246380 0.286763 0.232182 0.199414 0.261084 0.256012 0.256658 0.223540 0.251370 0.267058 0.354919 0.00000 -9.92691 -9.91543 -9.91507 -9.91421 -9.91309 -9.90853 -7.67039 -5.69388 -5.68920 -5.67897 -0.97480 -0.80109 -0.78354 -0.71509 -0.68502 -0.67038 -0.60969 -0.56765 -0.54490 -0.52427 -0.49713 -0.45172 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22736 0.97768 1.00838 1.06760 0.88752 1.78832 1.81272 1.79432 0.21250 0.20897 0.21221 0.57020 0.87940 0.63854 0.30368 0.95962 0.55674 1.13231 0.85944 0.94896 0.89881 1.03851 1.13359 1.28133 0.28989 0.34587 0.50441 1.15925 0.83132 0.82675 0.74829 1.01912 1.06090 1.01011 0.30878 0.32085 0.30160 1.17442 0.81413 0.72606 0.74513 0.84560 0.95172 0.81503 0.08373 0.29175 0.14907 1.17442 0.81408 0.73772 0.62086 0.83731 0.92019 0.81356 0.04149 0.04532 0.21383 1.17434 0.81436 0.73057 0.61320 0.83658 0.95135 0.83255 0.07457 0.22032 0.09996 1.17443 0.81407 0.75768 0.51625 0.89736 0.93118 0.77030 0.01476 0.11420 0.19363 1.17444 0.81406 0.75790 0.52015 0.89019 0.93659 0.77119 -0.01743 0.15559 0.20715 1.17435 0.81414 0.75154 0.52832 0.89955 0.92259 0.80508 0.07298 0.13497 0.22877 1.17433 0.81418 0.74617 0.52253 0.90523 0.90539 0.82228 0.13807 0.08868 0.25312 1.17449 0.81407 0.77794 0.31613 0.76337 0.96091 0.79650 0.01045 -0.07798 0.17234 0.51114 0.24043 0.50985 0.21604 0.51423 0.26441 0.51308 0.28386 0.51371 0.23437 0.51367 0.23321 0.51073 0.23587 0.51280 0.26575 0.50187 0.22844 0.50112 0.21496 0.48469 0.16145 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 S O N C C C C C C C C H H H H H H H H H H H 0.153187 -0.433121 -0.586977 -0.596659 -0.218776 -0.347818 -0.183863 -0.209821 -0.332282 -0.369973 0.291781 0.248434 0.274112 0.221353 0.203065 0.251924 0.253124 0.253399 0.221443 0.269691 0.283921 0.353856 0.00000 2.88334417e-01 -7.91275874e-01 -4.94888633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7329 -2.0112 -1.2579 2.4828 -54.1178 -66.4239 -79.9487 6.3969 -1.2234 3.6902 12.7124 0.4062 -13.1186 6.3969 -1.2234 3.6902 15.3538 15.0804 -27.5004 -28.9046 -40.4535 -26.5007 -20.7393 -0.7839 -10.6706 3.5250 -2595.1935 -321.9417 -372.0384 190.1324 -86.4817 10.1226 23.6664 -42.4332 36.8790 -566.1550 -636.7324 -123.4368 86.1538 -10.7219 -10.3928 0 -838.807619 7.189E-9 1.826E-5 9.4513445,0.3020167,-9.7533612,4.7559238,-0.9096031,2.743566 C01 [X(C8H11N1O1S1)] 0.2883344 -0.7912759 -0.4948886 @ -0.000002324 0.000005152 0.000023062 -0.000039178 -0.000011217 -0.000010975 -0.000024714 0.000020495 -0.000020655 0.000027750 0.000005362 -0.000028271 -0.000049335 -0.000021171 -0.000021312 -0.000025683 -0.000005069 0.000033469 0.000020139 0.000011757 0.000001962 0.000046696 0.000001974 0.000013787 -0.000003709 -0.000011136 -0.000004035 -0.000042835 0.000010433 -0.000018586 0.000058514 -0.000002805 0.000019564 -0.000007423 0.000000856 0.000021438 0.000006255 -0.000001328 0.000003505 0.000005695 0.000000681 -0.000001284 -0.000006448 0.000009045 -0.000015279 -0.000007052 -0.000008195 -0.000001727 -0.000003928 0.000005406 0.000001900 -0.000007308 -0.000006936 -0.000006469 0.000008781 0.000001182 0.000002217 0.000020178 -0.000007584 0.000005567 0.000009783 -0.000003668 0.000003762 0.000016146 0.000006767 -0.000001638 158.1567 AuxInfo=1/0/N:9,10,7,8,6,4,11,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s5;s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000115347 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.1567 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,11,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s5;s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26152.inp" -scrdir="/scratch/" chk=000115347-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 000115347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000080 0.000033 0.066029 0.025114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.745320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.5594083432 140 320 140 45 45 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 22 22 22 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 0 158.1567 AuxInfo=1/0/N:9,10,7,8,6,4,11,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s5;s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075238 0.000000 4.154113 8.949591 0.000000 1.912108 6.686508 2.459911 0.000000 1.844311 4.231440 5.323655 2.866053 0.000000 2.818569 8.209945 1.473272 1.539572 4.252434 0.000000 2.840209 3.696950 5.859834 3.543614 1.417549 4.919590 0.000000 2.829770 3.751516 6.154225 3.768690 1.414005 5.160838 2.445463 0.000000 4.157467 2.400966 7.044217 4.770988 2.455730 6.219546 1.409104 2.831014 0.000000 4.151942 2.477475 7.298657 4.946383 2.453535 6.418190 2.826658 1.413152 2.458055 0.000000 4.670942 1.405765 7.683115 5.354014 2.826971 6.864437 2.438774 2.444298 1.414899 1.416062 0.000000 2.481684 6.521825 2.731099 1.103962 3.037872 2.198493 3.885180 3.547894 4.919311 4.662316 5.240799 0.000000 2.493638 6.377916 2.739376 1.101181 2.965033 2.184394 3.182588 4.035060 4.339306 5.006516 5.123916 1.799208 0.000000 3.004757 8.515448 2.101789 2.166355 4.523045 1.105494 4.989246 5.625744 6.350021 6.868214 7.169993 3.097214 2.481668 0.000000 2.909430 8.628650 2.180848 2.177946 4.536453 1.115798 5.441127 5.263822 6.750957 6.612863 7.250631 2.573715 3.095290 1.783520 0.000000 2.963160 4.571787 5.602577 3.504234 2.176887 4.685349 1.095054 3.435973 2.172547 3.921585 3.432235 4.108387 2.949348 4.535814 5.333049 0.000000 2.946805 4.648914 6.130281 3.893189 2.173248 5.120833 3.436151 1.094608 3.925610 2.178238 3.438348 3.517427 4.422765 5.703659 5.004498 4.337797 0.000000 5.028869 2.595550 7.662864 5.525550 3.454917 6.918539 2.188766 3.924636 1.093804 3.440979 2.168755 5.754926 4.927477 6.944818 7.550006 2.524768 5.019240 0.000000 5.009099 2.745608 8.058651 5.779415 3.446510 7.217740 3.924573 2.179627 3.454637 1.097928 2.188798 5.350907 5.931690 7.753970 7.314955 5.019464 2.509245 4.347596 0.000000 4.563439 9.085018 1.022622 2.836225 5.612448 2.121916 6.274363 6.236224 7.373983 7.348504 7.850505 2.697092 3.247960 2.992449 2.503056 6.172879 6.095804 8.056160 8.000393 0.000000 4.912746 9.853410 1.021551 3.348203 6.188567 2.125776 6.646148 7.096463 7.862333 8.254785 8.587421 3.737670 3.526175 2.336428 2.713110 6.266946 7.082825 8.417292 9.042605 1.705958 0.000000 6.527901 0.989335 9.431736 7.167717 4.705546 8.694238 4.420590 3.940793 3.243530 2.539553 1.986666 6.882023 6.970776 9.086207 9.025002 5.378544 4.669271 3.567987 2.385038 9.478883 10.373803 0.000000 C8H11NOS 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 0 158.1567 AuxInfo=1/0/N:9,10,7,8,6,4,11,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:22SONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s5;s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.4899604 0.3646582 0.3547806 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= 4278 NPrTT= 21173 LenC2= 3893 LenP2D= 13006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -838.591440456400 -838.633871368790 -0.042430912390 -838.798412806639 -0.164541437849 -838.802135757142 -0.003722950503 -838.806980463992 -0.004844706851 -838.807625621954 -0.000645157961 -838.807641759286 -0.000016137332 -838.807645848888 -0.000004089602 -838.807613124941 0.000032723947 -838.807613196021 -0.000000071080 -838.807613160084 0.000000035937 -838.807613255257 -0.000000095173 -838.807613258347 -0.000000003090 -838.807613258397 -0.000000000050 -838.807613258415 -0.000000000019 -838.807613258414 0.000000000002 -838.807613258 16 8.354999734880e+02 -3.260522901122e+03 9.426559060320e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.89D+02 9.43D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 5.91D+01 1.45D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.48D-01 5.38D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 8.71D-05 9.27D-04. 41 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 9.65D-09 1.70D-05. 3 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.65D-12 2.71D-07. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 5.30D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 309 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.607 2.279 93.306 -9.740 11.600 83.044 278.121 15.543 181.684 -27.979 32.568 150.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628S 2017-08-29T03:59:05.000+02:00 -88.06942 -18.79721 -13.97567 -9.97391 -9.92956 -9.92691 -9.91543 -9.91506 -9.91421 -9.91309 -9.90852 -7.67039 -5.69387 -5.68920 -5.67897 -0.97480 -0.80109 -0.78354 -0.71509 -0.68501 -0.67038 -0.60969 -0.56765 -0.54490 -0.52427 -0.49713 -0.45172 -0.43440 -0.42102 -0.40495 -0.39022 -0.38744 -0.38218 -0.36228 -0.34354 -0.33502 -0.32131 -0.31071 -0.30186 -0.29491 -0.26829 -0.23331 -0.20296 -0.18456 -0.17671 -0.04457 -0.03786 0.02058 0.02585 0.03302 0.07701 0.09291 0.10211 0.10800 0.12599 0.12985 0.14407 0.14924 0.15315 0.16320 0.18030 0.19318 0.20068 0.21039 0.22357 0.23010 0.25068 0.25895 0.28495 0.29193 0.29439 0.30934 0.33232 0.33750 0.34141 0.35790 0.36034 0.36625 0.37533 0.38150 0.39804 0.40133 0.41445 0.42128 0.43217 0.44748 0.45268 0.49285 0.49714 0.50243 0.52630 0.54105 0.59810 0.59990 0.61186 0.62996 0.64699 0.66688 0.68442 0.70180 0.71787 0.76929 0.78077 0.82308 0.87031 0.89833 0.91231 0.92538 0.93840 0.94392 0.96316 0.97547 1.01560 1.04014 1.04240 1.05436 1.08124 1.12636 1.16731 1.18642 1.24002 1.31867 1.37863 1.44814 1.70769 5.15966 5.18788 5.26613 7.45205 22.27220 22.49314 22.52351 22.56596 22.61985 22.63541 22.67411 22.76776 31.45387 41.51298 191.69943 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 S O N C C C C C C C C H H H H H H H H H H H 0.153207 -0.433146 -0.586970 -0.596632 -0.218864 -0.347843 -0.183885 -0.209743 -0.332247 -0.369989 0.291825 0.248427 0.274110 0.221357 0.203069 0.251930 0.253101 0.253397 0.221429 0.269691 0.283921 0.353853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N C C C C C C C C 0.153207 -0.079293 -0.033358 -0.074095 -0.218864 0.076584 0.068045 0.043358 -0.078850 -0.148560 0.291825 0.00000 2.79522527e-01 2.59199003e-01 8.99488232e-01 1.71607124e+02 2.27887065e+00 9.33058752e+01 -9.74016014e+00 1.15995120e+01 8.30441996e+01 -6.5280 -0.0017 0.0008 0.0010 3.6359 13.3972 15.6796 39.7947 49.5608 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 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