Gaussian 09 GINC-KIMIK2072 CBGUSER 000140139 EM64L-G09RevD.01 15-Jul-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 170.1674 0 1 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:19S1O1N2C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s3s5;s1s3;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7267.inp" -scrdir="/scratch/" chk=000140139.chk nprocshared=4 mem=3GB #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 000140139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 12 11 11 12 6 7 10 8 9 11 8 13 9 14 15 16 17 18 19 1.5931 1.248 1.3979 1.1743 1.3949 1.3948 1.4915 1.3947 1.395 1.4544 1.3949 1.0869 1.3948 1.0869 1.0864 1.0867 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 17 17 18 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 7 10 10 9 11 11 8 13 13 9 14 14 6 15 15 7 16 16 17 18 19 18 19 19 3 5 5 119.5455 120.0007 119.9758 120.0236 120.0071 120.0135 119.9794 119.9999 120.6516 119.3484 120.0041 120.6764 119.3194 119.9956 122.263 117.7414 119.9926 121.4597 118.5476 111.1665 111.1325 110.0626 106.9888 108.6835 108.7058 123.1499 120.1893 116.6609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 1 1 12 12 3 3 2 2 -1 -2 181.4539 estimate D2E/DX2|estimate D2E/DX2 179.982 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 12 12 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 8 8 11 11 8 8 9 9 4 4 13 13 4 4 14 14 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 2 5 8 13 8 13 9 14 9 14 17 18 19 17 18 19 6 15 6 15 7 16 7 16 2 3 2 3 5 15 5 15 5 16 5 16 0.0361 179.9927 0.0047 179.893 179.9529 -0.1588 0.0047 -179.8964 -179.9434 0.1555 -150.0812 -31.031 89.4469 29.867 148.9172 -90.605 0.0142 -179.9506 179.9164 -0.0485 -0.0047 179.9509 -179.9069 0.0488 179.9686 0.0106 -0.1293 179.9128 -0.0142 179.9522 -179.904 0.0624 -0.0048 -179.9617 179.8977 -0.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3694 LenP2D= 12894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.06D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00869 0.01369 0.01640 0.01720 0.01916 0.02152 0.02155 0.02156 0.02157 0.02157 0.02157 0.02163 0.03444 0.04651 0.06188 0.07103 0.07327 0.12075 0.14363 0.15998 0.16001 0.16001 0.16008 0.16039 0.16105 0.20413 0.22150 0.23023 0.24071 0.25005 0.25248 0.26133 0.33258 0.34194 0.34201 0.34328 0.35068 0.35170 0.35180 0.35300 0.35462 0.40561 0.42244 0.42833 0.46019 0.46465 0.46513 0.48038 0.52715 0.80149 0.99800 RFO step: Lambda=-2.15406352D-06. 1 2 0.00060958 0.00000032 0.00000132 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.05483 2.37729 2.70038 2.31171 2.68515 2.68784 2.86482 2.68195 2.68510 2.80255 2.66020 2.07142 2.65669 2.07141 2.06885 2.06935 2.08574 2.08570 2.09312 2.60212 2.06562 2.10873 2.10868 2.08355 2.13071 2.06892 2.11231 2.08243 2.08844 2.11252 2.08206 2.08861 2.09616 2.08374 2.10328 2.09619 2.07076 2.11623 1.94811 1.94856 1.93160 1.88961 1.87117 1.87131 2.10383 2.18494 1.99442 3.21120 3.14155 0.00074 -3.14114 0.00601 -3.13441 -3.11730 0.02546 -0.00585 3.13437 3.11747 -0.02550 -2.64083 -0.52319 1.55982 0.51950 2.63713 -1.56304 -0.00062 3.13719 -3.13962 -0.00181 0.00078 -3.13713 3.13987 0.00196 3.13923 -0.00206 0.00021 -3.14108 -0.00285 -3.14062 3.13757 -0.00020 0.00252 3.14034 -3.13769 0.00012 -0.00015 0.00047 -0.00050 0.00098 0.00009 0.00007 0.00010 0.00011 -0.00003 0.00018 0.00008 0.00003 0.00009 0.00004 0.00003 0.00002 0.00004 0.00004 0.00002 -0.00002 -0.00006 0.00004 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 0.00078 -0.00094 0.00086 0.00005 0.00001 0.00031 0.00009 -0.00031 0.00041 0.00030 0.00001 0.00027 0.00003 0.00006 0.00001 0.00008 0.00008 -0.00006 -0.00152 -0.00012 0.00012 0.00001 -0.00007 -0.00055 0.00061 -0.00009 0.00031 -0.00022 0.00015 0.00023 -0.00038 0.00013 0.00050 -0.00063 0.00000 0.00040 -0.00040 -0.00015 -0.00014 0.00020 -0.00020 0.00014 0.00017 0.00062 -0.00098 0.00038 -0.00111 0.00002 -0.00034 0.00035 -0.00019 -0.00023 -0.00023 -0.00027 0.00019 0.00023 0.00024 0.00027 0.00062 0.00016 0.00040 0.00057 0.00011 0.00035 0.00021 0.00011 0.00018 0.00008 -0.00020 -0.00010 -0.00017 -0.00007 0.00041 -0.00032 0.00038 -0.00035 -0.00002 0.00008 0.00002 0.00012 0.00000 -0.00011 -0.00003 -0.00014 -0.00001 0.00022 -0.00103 0.00035 0.00016 0.00011 0.00010 0.00018 0.00009 0.00033 -0.00001 0.00008 0.00004 0.00009 0.00003 0.00005 0.00005 0.00004 0.00009 0.00102 -0.00015 0.00010 0.00004 -0.00006 0.00014 -0.00008 0.00009 -0.00011 0.00002 0.00010 -0.00010 0.00000 0.00000 -0.00039 0.00039 0.00000 -0.00029 0.00029 -0.00002 0.00002 -0.00004 0.00029 -0.00013 -0.00012 -0.00030 0.00028 0.00002 0.00184 0.00001 -0.00007 -0.00005 0.00013 0.00013 0.00023 0.00023 -0.00013 -0.00012 -0.00023 -0.00022 0.00071 0.00108 0.00091 0.00081 0.00118 0.00102 -0.00014 -0.00007 -0.00001 0.00007 0.00014 0.00007 0.00001 -0.00006 -0.00005 -0.00007 0.00008 0.00006 0.00001 -0.00007 0.00000 -0.00007 0.00000 0.00008 -0.00001 0.00006 -0.00056 0.00099 -0.00197 0.00120 0.00021 0.00012 0.00041 0.00027 -0.00023 0.00074 0.00029 0.00009 0.00031 0.00011 0.00009 0.00006 0.00013 0.00012 0.00003 -0.00050 -0.00027 0.00022 0.00005 -0.00012 -0.00041 0.00053 0.00000 0.00020 -0.00020 0.00025 0.00013 -0.00039 0.00014 0.00011 -0.00025 0.00000 0.00011 -0.00011 -0.00017 -0.00013 0.00016 0.00009 0.00001 0.00005 0.00031 -0.00070 0.00039 0.00072 0.00004 -0.00041 0.00029 -0.00006 -0.00009 -0.00001 -0.00004 0.00006 0.00010 0.00001 0.00006 0.00132 0.00124 0.00132 0.00138 0.00129 0.00137 0.00007 0.00004 0.00017 0.00015 -0.00006 -0.00003 -0.00017 -0.00013 0.00036 -0.00039 0.00046 -0.00028 0.00000 0.00002 0.00003 0.00005 0.00000 -0.00003 -0.00004 -0.00008 3.05427 2.37829 2.69840 2.31291 2.68536 2.68796 2.86523 2.68222 2.68488 2.80329 2.66049 2.07151 2.65700 2.07153 2.06895 2.06941 2.08587 2.08582 2.09314 2.60162 2.06535 2.10895 2.10873 2.08343 2.13031 2.06945 2.11231 2.08263 2.08824 2.11277 2.08219 2.08822 2.09630 2.08385 2.10303 2.09619 2.07087 2.11612 1.94794 1.94843 1.93175 1.88970 1.87118 1.87136 2.10414 2.18424 1.99481 3.21193 3.14159 0.00033 -3.14084 0.00595 -3.13450 -3.11731 0.02542 -0.00579 3.13447 3.11748 -0.02544 -2.63950 -0.52195 1.56113 0.52087 2.63842 -1.56167 -0.00055 3.13723 -3.13945 -0.00166 0.00072 -3.13716 3.13971 0.00183 3.13958 -0.00245 0.00067 -3.14136 -0.00286 -3.14060 3.13760 -0.00015 0.00252 3.14030 -3.13774 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000983 0.000136 0.002311 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.680763e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 12 11 11 12 6 7 10 8 9 11 8 13 9 14 15 16 17 18 19 1.6165 1.258 1.429 1.2233 1.4209 1.4223 1.516 1.4192 1.4209 1.483 1.4077 1.0961 1.4059 1.0961 1.0948 1.0951 1.1037 1.1037 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 11 6 6 7 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 17 17 18 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 7 10 10 9 11 11 8 13 13 9 14 14 6 15 15 7 16 16 17 18 19 18 19 19 3 5 5 149.0904 118.3515 120.8214 120.8186 119.3786 122.0809 118.5404 121.0264 119.3145 119.659 121.0386 119.2931 119.6683 120.1013 119.3893 120.5091 120.1027 118.6457 121.2513 111.6184 111.644 110.6724 108.2668 107.2102 107.2181 120.5404 125.1878 114.2718 -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 = 0.0001|-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 A29 1 12 3 2 -1 183.9885 -DE/DX|=|0.0001 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 12 12 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 8 8 11 11 8 8 9 9 4 4 13 13 4 4 14 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 2 5 8 13 8 13 9 14 9 14 17 18 19 17 18 19 6 15 6 15 7 16 7 16 2 3 2 3 5 15 5 15 5 16 5 0.0425 -179.9738 0.3445 -179.5885 -178.6083 1.4588 -0.3351 179.5862 178.6177 -1.461 -151.3083 -29.9766 89.371 29.7649 151.0966 -89.5559 -0.0355 179.7477 -179.8868 -0.1036 0.0448 -179.7444 179.9013 0.1122 179.8646 -0.1182 0.0121 -179.9706 -0.1633 -179.944 179.7694 -0.0113 0.1444 179.928 -179.7766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.1674 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97833 1.00742 1.10409 0.81267 1.79071 1.80097 1.80372 0.21322 0.21048 0.21001 0.58865 0.72981 0.76603 0.27120 0.72629 0.78643 1.13251 0.85916 0.97653 0.85459 1.30957 1.07844 0.99146 0.40844 0.22866 0.35724 1.15943 0.83054 0.88221 0.55983 1.02189 1.03847 1.00696 -0.13259 0.20392 0.29034 1.17441 0.81397 0.76600 0.34660 0.92255 0.93440 0.73234 -0.12525 -0.23741 0.19892 1.17427 0.81386 0.75787 0.41237 0.90585 0.93953 0.80879 -0.06750 -0.24115 0.22995 1.17434 0.81400 0.75086 0.53916 0.92720 0.94071 0.77012 0.07131 0.17175 0.24212 1.17435 0.81401 0.75184 0.54433 0.93610 0.93392 0.76737 0.12232 0.11564 0.24241 1.17436 0.81394 0.75605 0.54908 0.94761 0.94588 0.73318 0.06910 0.12214 0.22391 1.17437 0.81397 0.75623 0.54330 0.93388 0.96022 0.73032 0.04273 0.16419 0.20880 1.17414 0.81429 0.72552 0.71869 0.88306 0.94199 0.93326 0.14256 0.24275 0.23068 1.17450 0.81381 0.79737 0.28066 0.93337 0.83526 0.74595 0.06577 0.11369 0.18341 1.17455 0.81375 0.81310 0.58865 1.02247 0.75180 0.79005 0.05370 0.22616 0.20048 0.51976 0.23536 0.51942 0.23430 0.51688 0.21601 0.51417 0.20936 0.51312 0.25706 0.51310 0.25697 0.51033 0.24521 3.9033 1.7945 0.0579 4.2965 -70.7253 -74.9000 -77.7469 -3.6729 0.1952 0.0099 3.7321 -0.4426 -3.2895 -3.6729 0.1952 0.0099 128.5095 -4.2471 0.8663 46.8683 2.6621 0.6076 22.5174 -4.4284 -0.6551 0.1610 -3934.0842 -454.2393 -90.1239 30.6350 1.8348 21.1812 -1.1308 4.3178 0.4709 -755.6367 -703.7953 -100.5673 1.1927 -3.1395 14.9112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:19S1O1N2C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s3s5;s1s3;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.567558 0.000000 2.838162 2.334850 0.000000 7.826232 5.145088 5.113804 0.000000 5.279491 2.435618 2.446157 2.851912 0.000000 6.756270 4.883248 4.233713 1.420921 2.449461 0.000000 7.726313 4.299961 4.895428 1.422342 2.449317 2.441633 0.000000 5.401142 3.707797 2.825998 2.462250 1.419228 1.407716 2.822321 0.000000 6.580421 2.895232 3.750441 2.462022 1.420894 2.822373 1.405858 2.451881 0.000000 9.252576 6.633928 6.594731 1.515999 4.367721 2.554340 2.555527 3.851695 3.851081 0.000000 4.149231 1.258010 1.428979 4.334487 1.483043 3.822034 3.792163 2.539564 2.496387 5.850210 0.000000 1.616545 3.150840 1.223304 6.282897 3.668594 5.303502 6.117490 3.910923 4.964675 7.740989 2.556966 0.000000 7.130621 5.843297 4.869691 2.178467 3.440900 1.096149 3.435981 2.170332 3.918516 2.756308 4.706735 5.811018 0.000000 8.708802 4.962242 5.870652 2.179506 3.441094 3.435600 1.096144 3.918459 2.168758 2.757277 4.664133 7.093019 4.342635 0.000000 4.643769 4.017467 2.457371 3.455017 2.176638 2.178311 3.917086 1.094790 3.441860 4.731281 2.760797 3.309653 2.505946 5.013218 0.000000 6.811514 2.561324 4.086221 3.460217 2.170232 3.917264 2.184704 3.436665 1.095054 4.738569 2.676335 5.231933 5.013387 2.516583 4.335337 0.000000 9.963817 6.977173 7.231201 2.179310 4.889051 3.429951 2.720013 4.610675 4.106257 1.103726 6.340518 8.412586 3.752393 2.511728 5.563942 4.824005 0.000000 9.433426 7.253267 6.918739 2.179615 4.889558 2.720500 3.430820 4.108364 4.610189 1.103707 6.354000 7.997818 2.513039 3.752393 4.816309 5.569652 1.788867 0.000000 9.664620 7.082056 7.041034 2.170408 4.858317 3.078742 3.081133 4.339280 4.339627 1.107630 6.312801 8.171022 3.186439 3.189598 5.176075 5.184999 1.780025 1.780101 0.000000 2.3043958 0.3263400 0.2863772 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3674 LenP2D= 12749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.92D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -874.230790269954 -873.810485420331 0.420304849623 -874.214313741863 -0.403828321531 -874.387398215997 -0.173084474134 -874.431771791600 -0.044373575603 -874.466784835590 -0.035013043990 -874.471089503594 -0.004304668004 -874.471735116917 -0.000645613323 -874.471776653135 -0.000041536218 -874.471779994031 -0.000003340897 -874.471812592153 -0.000032598122 -874.471811392400 0.000001199753 -874.471812871750 -0.000001479349 -874.471812865442 0.000000006308 -874.471812895090 -0.000000029648 -874.471812898100 -0.000000003010 -874.471812898235 -0.000000000135 -874.471812898291 -0.000000000056 -874.471812898294 -0.000000000003 -874.471812898 19 8.720784928769e+02 -3.405425516275e+03 9.842137502401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53568843e+00 7.06008836e-01 2.27600511e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.010356866 -0.000161955 0.000010824 -0.019112278 -0.017298628 0.000096643 0.101914664 0.013368109 0.000011261 0.017101376 0.004056960 -0.002040448 -0.008627299 0.010842571 0.000016811 -0.007136538 0.008661955 0.000336515 -0.007063484 -0.010874320 0.000371162 0.006723263 0.017974921 0.000662064 0.009860506 -0.016985379 0.000649677 0.007042159 0.001098341 -0.004646147 0.044586623 -0.024821043 -0.000392397 -0.140380176 0.012788630 0.000057732 0.003748802 0.004908424 -0.000424470 0.004859318 -0.003587218 -0.000387976 -0.008461353 0.000709423 -0.000132641 -0.007172724 -0.002732370 -0.000139702 0.004176048 -0.004764656 -0.000092073 0.002540434 0.005812764 -0.000135204 0.005757523 0.001003471 0.006178367 0.140380176 0.025060253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.500186026702 -874.500225047828 -0.000039021127 -874.500216333381 0.000008714447 -874.500226489839 -0.000010156458 -874.500235519780 -0.000009029941 -874.500234685808 0.000000833972 -874.500235684361 -0.000000998552 -874.500235659876 0.000000024485 -874.500235726205 -0.000000066329 -874.500235727860 -0.000000001654 -874.500235728061 -0.000000000201 -874.500235728058 0.000000000003 -874.500235728065 -0.000000000007 -874.500235728 13 8.711181806321e+02 -3.367972570733e+03 9.660084587309e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 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 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 -88.107024 -18.776663 -14.057197 -10.046181 -10.019661 -9.943322 -9.939293 -9.931498 -9.928345 -9.925408 -9.924736 -9.910178 -7.708683 -5.731958 -5.722557 -5.722033 -0.986375 -0.891785 -0.804221 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5.080419 5.082882 5.162241 7.386772 22.267538 22.387531 22.459851 22.549491 22.553240 22.616862 22.642790 22.693411 22.760482 31.454423 41.520714 191.627199 121.095963 29.116756 22.042869 15.957749 15.953472 15.956669 15.953699 15.954408 15.954363 15.954642 15.954689 15.955862 18.391645 17.449713 17.467080 17.467729 2.544270 2.300824 1.512456 2.090455 1.800770 1.621027 1.711994 1.728144 1.483992 1.573788 1.252946 1.487228 1.392679 1.335345 2.240112 1.332210 2.170400 1.194912 0.942977 1.607589 1.208184 1.353712 1.540256 1.345570 1.371174 2.119249 1.348832 1.646837 1.446086 2.227765 1.873125 2.060577 1.396160 1.698444 2.060017 2.596077 1.121877 1.177629 1.730906 1.071749 1.315898 1.336729 1.324436 1.133849 1.242783 1.533865 1.597517 1.249257 1.246903 1.247587 1.822908 1.446389 1.153172 1.366750 1.439817 1.302646 1.664467 1.414937 1.287789 1.780459 1.494432 2.024585 1.918731 2.312199 1.845444 1.757244 1.734113 2.333739 1.792600 1.582079 2.214728 2.080893 1.804918 2.164852 1.783676 2.323229 2.600765 2.585163 2.629263 3.127617 2.700039 2.407430 2.266382 1.835118 2.882520 2.596163 2.722937 2.880127 2.570583 2.704075 3.099336 2.615370 2.874959 2.877294 2.691852 2.972770 2.985722 3.086501 2.795995 2.959970 2.660595 2.673140 2.904459 2.532909 2.848788 2.601595 3.580972 2.852553 2.926046 5.142816 13.845639 13.845222 13.932930 29.738710 57.411266 57.400185 57.407695 57.408187 57.407539 57.394758 57.384135 57.397903 57.381880 80.070770 105.844375 495.189770 8.711181806321D+02 PT841S 2017-07-15T02:25:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C C C H H H H H H H 0.231599 -0.196605 0.139010 0.473469 0.266170 -0.401571 -0.402294 -0.335256 -0.328010 -0.806951 0.056200 -0.434708 0.244878 0.246279 0.267110 0.276470 0.229820 0.229930 0.244459 0.00000 -9.94332 -9.93929 -9.93150 -9.92834 -9.92541 -9.92474 -9.91018 -7.70868 -5.73196 -5.72256 -5.72203 -0.98637 -0.89179 -0.80422 -0.74833 -0.72995 -0.69761 -0.67065 -0.62663 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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 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 -88.10702 -18.77666 -14.05720 -10.04618 -10.01966 -9.94332 -9.93929 -9.93150 -9.92834 -9.92541 -9.92474 -9.91018 -7.70868 -5.73196 -5.72256 -5.72203 -0.98637 -0.89179 -0.80422 -0.74833 -0.72995 -0.69761 -0.67065 -0.62663 -0.56996 -0.55146 -0.50217 -0.44222 -0.43111 -0.41733 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5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22728 0.97842 1.00754 1.10365 0.81712 1.79133 1.80110 1.80245 0.21287 0.21068 0.21042 0.59934 0.72950 0.74621 0.34958 0.69982 0.77662 1.13256 0.85910 0.98162 0.85979 1.29683 1.07128 0.99313 0.40214 0.22635 0.35669 1.15931 0.83088 0.85950 0.55193 1.01670 1.02385 1.02110 -0.06227 0.13987 0.33467 1.17448 0.81402 0.76438 0.39012 0.90972 0.91947 0.72348 -0.12368 -0.22125 0.20309 1.17433 0.81397 0.75454 0.45616 0.88694 0.92756 0.80357 -0.07845 -0.24520 0.24122 1.17439 0.81404 0.75149 0.55309 0.91444 0.93513 0.76466 0.05319 0.17220 0.24612 1.17439 0.81404 0.75172 0.55933 0.92986 0.92212 0.76215 0.12625 0.09140 0.24545 1.17441 0.81399 0.75562 0.56330 0.94152 0.92957 0.73210 0.08783 0.09876 0.22606 1.17440 0.81400 0.75587 0.55918 0.92289 0.95330 0.72727 0.02903 0.16204 0.21557 1.17419 0.81433 0.72357 0.73312 0.87184 0.93609 0.92764 0.14534 0.24489 0.23063 1.17459 0.81395 0.79789 0.25251 0.90858 0.82251 0.74277 0.11081 0.10401 0.17484 1.17461 0.81414 0.81052 0.61544 0.94614 0.81351 0.76432 0.15958 0.16333 0.20659 0.51510 0.24629 0.51504 0.24543 0.51236 0.22841 0.51022 0.22034 0.50917 0.25960 0.50926 0.25970 0.50495 0.25115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C C C H H H H H H H 0.194974 -0.179485 0.124443 0.446186 0.265357 -0.378734 -0.376714 -0.323157 -0.313557 -0.801645 0.097538 -0.468191 0.238611 0.239536 0.259235 0.269441 0.231224 0.231040 0.243897 0.00000 1.88921951e+00 7.11294782e-01 2.13904177e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8019 1.8079 0.0544 5.1313 -73.2011 -76.4021 -78.4308 -2.8027 0.3165 0.0376 2.8102 -0.3908 -2.4194 -2.8027 0.3165 0.0376 156.8457 -22.5467 0.8585 51.5280 -6.4034 0.9066 22.2714 -11.6793 -0.9449 0.2440 -4021.0615 -674.7227 -91.5013 203.3847 8.9815 186.8680 -1.8365 9.4281 0.2797 -799.1098 -710.1614 -135.1904 2.1178 -1.6704 74.3513 0 -874.5002357 3.397E-9 2.812E-4 2.089327,-0.2905403,-1.7987867,-2.0837104,0.2352741,0.0279591 C01 [X(C9H7N1O1S1)] 1.8892195 0.7112948 0.0213904 @ 0.000140238 -0.000049777 -0.000002871 -0.000144407 -0.000455581 0.000042224 0.001259941 -0.000693507 0.000025282 0.000054563 -0.000001633 -0.000025735 0.000145710 -0.000145995 0.000033696 -0.000011321 0.000021175 -0.000011588 0.000003655 0.000045425 0.000008226 -0.000015165 0.000074584 0.000009140 -0.000050214 0.000006612 0.000010410 0.000068842 0.000018981 0.000010423 -0.000360139 0.000831044 -0.000112700 -0.001079561 0.000336417 0.000005617 -0.000005342 0.000036586 -0.000002164 0.000015891 -0.000035400 -0.000000712 -0.000034658 0.000009858 -0.000000332 -0.000015607 -0.000020219 -0.000000556 0.000013660 -0.000030198 -0.000010169 -0.000007597 0.000048903 0.000003407 0.000021512 0.000002724 0.000018401 170.1674 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:19S1O1N2C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s3s5;s1s3;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000140139 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.1674 0 1 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:19S1O1N2C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s3s5;s1s3;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7786.inp" -scrdir="/scratch/" chk=000140139-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.001284 0.000291 0.166430 0.039311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.474700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.3457067375 142 328 142 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:19S1O1N2C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s3s5;s1s3;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.567559 0.000000 2.838162 2.334850 0.000000 7.826232 5.145088 5.113804 0.000000 5.279492 2.435618 2.446157 2.851912 0.000000 6.756270 4.883248 4.233713 1.420922 2.449461 0.000000 7.726313 4.299960 4.895428 1.422342 2.449316 2.441633 0.000000 5.401142 3.707796 2.825997 2.462251 1.419228 1.407717 2.822321 0.000000 6.580421 2.895232 3.750441 2.462021 1.420894 2.822373 1.405857 2.451881 0.000000 9.252575 6.633927 6.594730 1.515999 4.367720 2.554340 2.555527 3.851695 3.851081 0.000000 4.149231 1.258010 1.428978 4.334487 1.483043 3.822034 3.792163 2.539564 2.496387 5.850209 0.000000 1.616544 3.150841 1.223305 6.282898 3.668595 5.303502 6.117490 3.910923 4.964676 7.740990 2.556967 0.000000 7.130621 5.843297 4.869691 2.178467 3.440901 1.096149 3.435981 2.170333 3.918516 2.756308 4.706734 5.811018 0.000000 8.708802 4.962241 5.870651 2.179505 3.441093 3.435600 1.096144 3.918460 2.168758 2.757277 4.664133 7.093020 4.342634 0.000000 4.643769 4.017467 2.457371 3.455017 2.176638 2.178311 3.917086 1.094789 3.441860 4.731281 2.760797 3.309653 2.505947 5.013218 0.000000 6.811514 2.561323 4.086221 3.460218 2.170232 3.917265 2.184704 3.436666 1.095055 4.738570 2.676335 5.231934 5.013388 2.516583 4.335337 0.000000 9.963816 6.977172 7.231200 2.179309 4.889051 3.429950 2.720013 4.610675 4.106257 1.103726 6.340518 8.412587 3.752392 2.511728 5.563942 4.824005 0.000000 9.433425 7.253267 6.918739 2.179614 4.889558 2.720500 3.430820 4.108365 4.610188 1.103707 6.354000 7.997818 2.513039 3.752393 4.816310 5.569652 1.788866 0.000000 9.664620 7.082056 7.041034 2.170408 4.858316 3.078742 3.081132 4.339281 4.339627 1.107630 6.312801 8.171023 3.186439 3.189597 5.176075 5.185000 1.780025 1.780102 0.000000 C9H7NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:10,6,7,8,9,12,4,5,11,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:19S1O1N2C3C3C3C3C3C3CC3C2HHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s3s5;s1s3;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 2.3043961 0.3263400 0.2863772 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= 4095 NPrTT= 20775 LenC2= 3674 LenP2D= 12749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.92D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -874.281724459216 -873.896959006088 0.384765453128 -874.291209166791 -0.394250160703 -874.455651512389 -0.164442345599 -874.457756270467 -0.002104758077 -874.495178241465 -0.037421970999 -874.499526829319 -0.004348587854 -874.500111639911 -0.000584810591 -874.500151429918 -0.000039790007 -874.500155663449 -0.000004233531 -874.500157070371 -0.000001406922 -874.500202028279 -0.000044957908 -874.500201857976 0.000000170303 -874.500202050272 -0.000000192295 -874.500202126613 -0.000000076342 -874.500202143037 -0.000000016424 -874.500202145531 -0.000000002494 -874.500202145712 -0.000000000181 -874.500202145705 0.000000000006 -874.500202145710 -0.000000000005 -874.500202146 20 8.711182675641e+02 -3.367972724991e+03 9.660085485434e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014670. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 7.52D+02 2.12D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 4.12D+02 6.23D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 2.02D+00 2.09D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 3.18D-03 1.50D-02. 44 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 1.90D-06 2.03D-04. 14 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 2.49D-10 2.84D-06. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 2.62D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.896 -11.928 116.880 -0.669 -0.110 50.868 501.014 -48.764 276.699 -1.278 -0.207 74.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.900S 2017-07-15T02:27:33.000+02:00 -88.10703 -18.77667 -14.05719 -10.04618 -10.01966 -9.94332 -9.93929 -9.93149 -9.92834 -9.92540 -9.92473 -9.91017 -7.70869 -5.73196 -5.72256 -5.72204 -0.98638 -0.89178 -0.80421 -0.74833 -0.72995 -0.69761 -0.67065 -0.62663 -0.56996 -0.55146 -0.50216 -0.44222 -0.43111 -0.41733 -0.41279 -0.40774 -0.39951 -0.39424 -0.39164 -0.36035 -0.35721 -0.35307 -0.33190 -0.32453 -0.31670 -0.25857 -0.25051 -0.24515 -0.23950 -0.23238 -0.12006 -0.06621 -0.05948 -0.04875 0.01483 0.02873 0.07815 0.08559 0.09204 0.12161 0.13371 0.13783 0.14186 0.15039 0.15625 0.17342 0.17481 0.18841 0.21867 0.22355 0.22576 0.23458 0.24913 0.25582 0.27668 0.28354 0.30315 0.31199 0.32279 0.32888 0.33904 0.34442 0.34852 0.36707 0.37559 0.37931 0.38589 0.39663 0.39873 0.41388 0.41780 0.43798 0.43837 0.48238 0.48751 0.50630 0.52562 0.55575 0.55737 0.60727 0.61402 0.62866 0.63424 0.64447 0.68679 0.70694 0.71503 0.74037 0.77884 0.79553 0.82700 0.85506 0.86383 0.89172 0.92684 0.93287 0.95504 0.98251 1.02235 1.03047 1.06733 1.07062 1.11267 1.17111 1.22560 1.25784 1.28010 1.33398 1.44707 1.66464 5.08047 5.08290 5.16221 7.38676 22.26754 22.38753 22.45985 22.54949 22.55324 22.61686 22.64279 22.69341 22.76049 31.45443 41.52071 191.62719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C C C H H H H H H H 0.194905 -0.179438 0.124433 0.446168 0.265474 -0.378704 -0.376702 -0.323262 -0.313506 -0.801599 0.097457 -0.468112 0.238598 0.239512 0.259262 0.269407 0.231213 0.231018 0.243879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.194905 -0.179438 0.124433 0.446168 0.265474 -0.140107 -0.137190 -0.064000 -0.044099 -0.095489 0.097457 -0.468112 0.00000 -1.79984420e+00 -9.14148538e-01 2.62941091e-02 2.48895588e+02 -1.19283225e+01 1.16880021e+02 -6.68702138e-01 -1.09980885e-01 5.08675405e+01 -27.9030 -10.1007 -8.1836 -0.0024 -0.0014 0.0015 3.5360 41.6500 46.6510 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 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 -27.7500 41.6272 46.6239 91.4793 123.5182 176.6270 272.0555 277.3436 338.0849 398.6924 405.4430 444.1843 445.1964 480.1414 582.7551 627.3194 647.9331 676.2209 741.2547 776.0774 842.2004 847.7509 860.0956 981.6327 988.0739 997.2067 1009.3689 1046.7127 1080.7819 1125.1529 1185.5654 1225.2960 1255.4425 1305.6362 1376.7870 1397.3831 1413.7999 1467.6168 1472.5358 1499.5906 1566.9060 1595.6993 1619.6403 2059.4989 2978.3467 3060.8988 3092.4822 3131.7904 3133.4683 3158.9403 3163.2207 1.0211 5.1612 9.6073 6.2317 6.7482 7.4184 4.5772 6.0773 3.4400 8.3451 2.8937 7.9191 8.5517 3.0693 7.1976 7.4620 8.4956 4.5664 2.8845 5.5924 7.8220 1.5632 1.2765 1.3509 1.4046 1.3736 3.0108 1.6028 5.5480 1.3171 1.1478 3.0965 4.5383 1.2853 4.4904 1.2188 3.8509 1.1069 1.0585 2.6689 7.3630 9.3781 6.3159 12.7924 1.0394 1.0939 1.1001 1.0888 1.0891 1.0950 1.0967 0.0005 0.0053 0.0123 0.0307 0.0607 0.1364 0.1996 0.2754 0.2317 0.7816 0.2803 0.9206 0.9986 0.4169 1.4402 1.7301 2.1014 1.2303 0.9338 1.9845 3.2689 0.6619 0.5564 0.7670 0.8080 0.8048 1.8073 1.0346 3.8182 0.9824 0.9506 2.7391 4.2144 1.2909 5.0149 1.4022 4.5352 1.4048 1.3523 3.5361 10.6510 14.0692 9.7616 31.9688 5.4323 6.0385 6.1988 6.2920 6.3003 6.4382 6.4653 0.6378 0.2655 0.3032 0.5462 0.1480 0.7470 3.2157 4.5621 2.3809 7.8473 0.2416 1.0555 0.8474 11.0647 43.9989 8.7536 3.9427 20.8217 24.8160 86.2718 118.6672 30.2430 3.5127 2.7177 0.0445 0.8026 8.1180 27.5670 80.5475 9.0879 133.7266 3.6919 550.4585 1.5836 9.4262 15.6777 9.8322 17.5046 13.9681 18.0971 106.8056 182.5296 123.3733 1618.3034 20.1776 20.1872 14.8599 11.0442 16.3956 11.0764 2.5937 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.09 0.25 0.51 -0.09 0.25 -0.48 0.20 -0.57 0.01 0.00 0.00 0.18 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 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