Gaussian 09 GINC-KIMIK2079 CBGUSER 000266064 EM64L-G09RevD.01 4-Mar-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 188.25059999999996 0 1 AuxInfo=1/0/N:7,10,8,9,5,6,4,3,1,2/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:14SSS1O1NN2CC3C3C3HHHH/rB:s1;;;;;;s1s6s7;s2s3s7;s4s5s7;s7;s5;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11283.inp" -scrdir="/scratch/" chk=000266064.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 32 16 14 14 12 12 12 12 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 5 5 5 6 6 7 7 7 7 2 8 9 9 10 10 12 13 8 14 8 9 10 11 2.08 1.7964 1.7435 1.5876 1.2129 1.3885 1.0123 1.0131 1.2703 1.0161 1.5075 1.4938 1.5571 1.1374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 10 10 12 8 8 8 8 9 9 10 1 1 6 2 2 3 4 4 5 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 9 12 13 13 14 9 10 11 10 11 11 6 7 7 3 7 7 5 7 7 97.2385 97.2052 118.2613 121.9385 115.4142 122.7703 114.6607 112.115 107.0841 107.823 107.8776 106.9351 122.9763 113.9439 123.0554 120.1804 116.5802 123.2146 122.1024 122.3337 115.3645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 1 1 12 12 13 13 14 14 9 9 10 10 11 11 8 8 10 10 11 11 8 8 9 9 11 11 1 1 1 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 8 8 9 9 10 10 10 10 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 3 7 4 7 4 7 1 7 1 6 1 6 1 6 2 3 2 3 2 3 4 5 4 5 4 5 2.2818 179.2976 1.0485 172.7833 -5.4647 -10.555 174.4672 -165.9596 19.0626 0.7665 178.8572 -4.8411 176.9114 -128.2157 53.5368 114.795 -63.4525 7.0664 -171.1234 132.7101 -45.4797 -112.1266 69.6837 118.6717 -66.3633 -8.466 166.499 -124.2496 50.7154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2959 LenP2D= 9725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.10D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00440 0.00702 0.01864 0.02002 0.02737 0.03094 0.03560 0.04257 0.04603 0.05925 0.07123 0.09466 0.15889 0.16068 0.16449 0.20572 0.20643 0.23344 0.24587 0.24760 0.25567 0.26785 0.28879 0.29646 0.29945 0.33335 0.35523 0.42723 0.44870 0.45570 0.47408 0.49406 0.54982 0.76365 0.96437 RFO step: Lambda=-7.33128067D-06. 1 2 3 0.00190616 0.00000596 0.00000000 0.00000570 0.00000407 0.00000407 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.43435 3.49420 3.37999 3.17768 2.36831 2.59052 1.92651 1.94354 2.46051 1.95878 2.88420 2.84854 3.04866 2.09260 1.61104 1.65532 2.07007 2.09180 2.11070 2.04223 2.02839 1.92997 1.86896 1.93330 1.88479 1.80272 2.16370 2.02874 2.08889 2.03003 2.05250 2.19949 2.19031 2.14791 1.94387 0.06815 2.98194 -0.22544 -3.09295 0.09740 -0.03712 -3.12950 -3.02418 0.16663 -0.04795 -3.12162 0.34357 -2.86082 -1.87967 1.19914 2.45131 -0.75308 -0.27739 2.91826 1.94420 -1.14334 -2.37664 0.81900 2.28239 -0.90702 0.00781 3.10159 -2.00635 1.08743 0.00000 0.00060 0.00046 -0.00044 0.00042 0.00004 -0.00002 0.00057 -0.00021 -0.00020 0.00043 -0.00020 -0.00068 -0.00013 -0.00019 0.00028 -0.00007 -0.00022 0.00028 0.00017 0.00010 -0.00021 0.00004 0.00014 -0.00013 0.00004 -0.00041 0.00003 0.00040 -0.00040 -0.00022 0.00061 0.00025 -0.00017 -0.00009 -0.00008 -0.00019 0.00009 -0.00003 0.00007 -0.00010 0.00002 -0.00001 0.00012 0.00008 -0.00019 -0.00001 0.00023 -0.00011 0.00013 -0.00008 0.00016 -0.00003 0.00011 -0.00011 0.00004 -0.00005 0.00009 0.00010 0.00000 0.00002 -0.00009 0.00008 -0.00002 0.00185 -0.00025 -0.00003 0.00024 0.00020 -0.00014 0.00001 0.00033 0.00010 -0.00011 0.00056 0.00005 -0.00001 0.00000 -0.00034 -0.00001 -0.00025 -0.00056 0.00062 0.00019 0.00005 0.00087 -0.00067 0.00061 -0.00051 -0.00055 -0.00062 0.00076 -0.00008 -0.00114 0.00037 0.00063 -0.00012 -0.00012 0.00002 -0.00013 0.00036 0.00158 -0.00387 -0.00139 -0.00231 0.00209 -0.00096 0.00345 0.00053 -0.00075 -0.00288 -0.00175 -0.00459 -0.00345 -0.00401 -0.00287 0.00288 0.00571 0.00472 0.00755 0.00410 0.00692 0.00943 0.00515 0.00813 0.00385 0.00875 0.00448 -0.00371 0.00272 0.00181 -0.00104 0.00014 0.00042 0.00000 0.00054 -0.00039 -0.00006 -0.00025 -0.00033 -0.00231 -0.00003 0.00038 0.00097 -0.00003 -0.00032 0.00000 0.00060 0.00054 -0.00291 0.00039 0.00094 -0.00017 0.00141 0.00031 -0.00076 0.00090 0.00049 -0.00154 0.00087 0.00070 0.00016 -0.00086 -0.00513 -0.00484 0.00327 0.00300 0.00668 -0.00186 -0.00197 0.00064 0.00054 0.00364 -0.00468 0.00068 0.00840 0.00156 0.00927 0.00110 0.00882 -0.00597 -0.00187 -0.00875 -0.00464 -0.00670 -0.00259 -0.00682 -0.00670 -0.00593 -0.00581 -0.00689 -0.00677 -0.00186 0.00247 0.00177 -0.00080 0.00034 0.00028 0.00001 0.00087 -0.00029 -0.00018 0.00031 -0.00028 -0.00232 -0.00003 0.00004 0.00095 -0.00028 -0.00088 0.00061 0.00079 0.00060 -0.00204 -0.00028 0.00155 -0.00069 0.00086 -0.00032 0.00000 0.00081 -0.00065 -0.00117 0.00149 0.00059 0.00004 -0.00083 -0.00526 -0.00447 0.00484 -0.00088 0.00529 -0.00418 0.00012 -0.00032 0.00398 0.00417 -0.00543 -0.00220 0.00666 -0.00303 0.00582 -0.00291 0.00595 -0.00308 0.00384 -0.00402 0.00290 -0.00260 0.00433 0.00260 -0.00155 0.00220 -0.00196 0.00186 -0.00230 4.43249 3.49668 3.38177 3.17689 2.36865 2.59080 1.92652 1.94441 2.46022 1.95860 2.88451 2.84826 3.04634 2.09257 1.61109 1.65626 2.06979 2.09092 2.11131 2.04302 2.02899 1.92794 1.86868 1.93485 1.88410 1.80357 2.16338 2.02874 2.08970 2.02938 2.05133 2.20098 2.19090 2.14795 1.94304 0.06289 2.97747 -0.22059 -3.09383 0.10270 -0.04130 -3.12938 -3.02450 0.17061 -0.04378 -3.12705 0.34137 -2.85416 -1.88270 1.20496 2.44840 -0.74713 -0.28047 2.92210 1.94018 -1.14044 -2.37924 0.82333 2.28499 -0.90857 0.01001 3.09964 -2.00450 1.08513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000677 0.000242 0.005873 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.867435e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 5 5 5 6 6 7 7 7 7 2 8 9 9 10 10 12 13 8 14 8 9 10 11 2.3466 1.8491 1.7886 1.6816 1.2533 1.3708 1.0195 1.0285 1.302 1.0365 1.5263 1.5074 1.6133 1.1074 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 1 10 10 12 8 8 8 8 9 9 10 1 1 6 2 2 3 4 4 5 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 9 12 13 13 14 9 10 11 10 11 11 6 7 7 3 7 7 5 7 7 92.3059 94.8426 118.6065 119.8513 120.9342 117.0113 116.2181 110.5793 107.0833 110.7699 107.9905 103.2881 123.9709 116.2384 119.6846 116.3121 117.5994 126.0215 125.4954 123.066 111.3758 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 8 2 2 1 1 12 12 13 13 14 14 9 9 10 10 11 11 8 8 10 10 11 11 8 8 9 9 11 1 1 1 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 8 8 9 9 10 10 10 10 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 9 6 7 3 7 4 7 4 7 1 7 1 6 1 6 1 6 2 3 2 3 2 3 4 5 4 5 4 3.9049 170.8526 -12.9165 -177.2131 5.5809 -2.1268 -179.307 -173.2727 9.5471 -2.7474 -178.8557 19.685 -163.9127 -107.6969 68.7054 140.4496 -43.1481 -15.8931 167.2037 111.3945 -65.5086 -136.1714 46.9254 130.771 -51.9683 0.4476 177.7082 -114.9555 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.25059999999996 AuxInfo=1/0/N:7,10,8,9,5,6,4,3,1,2/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:14SSS1O1NN2CC3C3C3HHHH/rB:s1;;;;;;s1s6s7;s2s3s7;s4s5s7;s7;s5;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.079965 0.000000 4.428799 2.888419 0.000000 4.563114 4.117267 2.773475 0.000000 4.779305 5.128172 4.299125 2.277959 0.000000 2.706446 4.165621 5.127599 4.091334 2.993946 0.000000 2.774533 2.757102 2.711028 2.432324 2.490943 2.444458 0.000000 1.796425 2.914618 4.023849 3.473652 3.084641 1.270278 1.507546 0.000000 2.876735 1.743470 1.587557 2.698420 3.724722 3.719677 1.493758 2.526500 0.000000 3.959198 3.915255 3.044020 1.212942 1.388472 3.025599 1.557123 2.542596 2.465725 0.000000 3.461697 3.428471 3.048813 3.150638 2.682454 2.775741 1.137354 2.138619 2.137282 2.179437 0.000000 5.623529 5.943138 4.913624 2.522193 1.012257 3.803245 3.420109 3.983888 4.526631 2.069662 3.664305 0.000000 4.654554 5.344482 4.916800 3.179383 1.013077 2.420392 2.673522 2.869570 4.104064 2.107704 2.670241 1.712072 0.000000 2.873178 4.678364 6.017136 4.991751 3.900540 1.016073 3.386458 2.010782 4.536973 3.985737 3.721295 4.618395 3.254883 0.000000 1.0594931 0.9456079 0.5361494 -14.02222 -10.02984 -10.01631 -9.99182 -9.96958 -7.75083 -7.74249 -7.67917 -5.77510 -5.76764 -5.76630 -5.75987 -5.75944 -5.75086 -5.70069 -5.69750 -5.68897 -0.99960 -0.89547 -0.84321 -0.83991 -0.76394 -0.72507 -0.65688 -0.58082 -0.56250 -0.52404 -0.49416 -0.47297 -0.46537 -0.43000 -0.39683 -0.38332 -0.37025 -0.35471 -0.35144 -0.33461 -0.32993 -0.26914 -0.25906 -0.24371 -0.23817 -0.20951 -0.20123 -0.10717 -0.09602 -0.07455 -0.03724 -0.02026 0.03645 0.06574 0.07692 0.10151 0.11768 0.12862 0.15920 0.17613 0.19944 0.22586 0.24842 0.25923 0.28492 0.30387 0.31473 0.33255 0.33548 0.37078 0.37459 0.39773 0.40156 0.41086 0.44670 0.46444 0.47491 0.48152 0.50111 0.50400 0.51852 0.52843 0.54760 0.55023 0.56254 0.57079 0.58131 0.59728 0.64643 0.65850 0.68667 0.72915 0.77497 0.78788 0.80350 0.83857 0.85460 0.87901 0.90997 0.92535 0.93787 1.01349 1.02989 1.10114 1.24005 1.34503 1.38239 1.65289 4.92593 5.03004 5.06148 5.08556 5.10754 5.11497 5.16080 5.19262 5.30560 7.24281 7.45353 7.47510 22.35668 22.47418 22.51146 22.62547 31.44001 31.48925 41.53029 191.47309 191.71284 191.74530 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 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-0.04167 -0.31811 0.46727 0.32863 0.22758 0.15307 -0.84985 -0.97179 1.49368 0.26592 1.03260 -0.09716 -0.49628 1.16323 0.13572 -0.97556 1.59594 1.09966 0.14100 -0.82187 -0.04696 -0.04751 0.00661 0.00166 -0.02867 0.01113 -0.02437 -0.01261 0.02644 0.02741 -0.01955 -0.03053 0.06784 0.00552 0.00075 -0.03298 0.01658 0.00941 -0.04583 0.01677 0.00555 -0.00630 0.01253 -0.00390 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00021 0.00000 0.00009 0.00000 -0.00008 -0.00003 0.00010 -0.00019 -0.00001 -0.00007 0.00020 -0.00003 0.00000 -0.00001 -0.00007 -0.00003 0.00001 0.00137 0.07913 0.01499 -0.06305 -0.01948 -0.07371 -0.03413 -0.09546 -0.17653 0.03322 0.00054 -0.14123 0.09827 0.03157 0.01178 0.00592 0.00026 -0.02925 -0.00063 0.00611 -0.00446 0.00492 -0.07756 -0.06193 -0.03733 -0.00939 0.02141 0.00535 0.01216 0.00282 0.00360 -0.07498 0.07347 -0.07737 0.09134 -0.03211 -0.03823 -0.01173 0.03277 -0.05068 -0.05385 0.01458 0.10213 0.02554 0.04544 0.01355 -0.00660 0.02339 -0.02673 0.05026 0.11429 0.07120 -0.03701 -0.09867 0.07204 0.01071 -0.01573 -0.09691 0.04058 0.00820 -0.03820 -0.05273 0.07534 0.09801 0.02770 0.02957 0.10665 -0.10198 -0.03097 0.03960 -0.07176 0.09208 0.10986 0.03707 0.29679 -0.16806 0.10637 0.00859 -0.40507 0.64036 0.40514 0.19211 -0.73042 -0.48517 -0.02592 0.40288 -0.61848 0.04262 0.01799 0.00039 0.01427 0.00069 0.00164 0.00023 -0.00471 0.00420 -0.02398 0.00410 -0.01478 0.00933 0.00036 0.00093 -0.00154 0.00459 0.00077 -0.01651 -0.00071 0.00065 -0.00334 -0.00113 0.00005 0.00016 0.00007 0.00015 0.00015 0.00076 0.00008 -0.00019 0.00062 0.00120 0.00076 0.00224 0.00104 -0.00029 0.00035 -0.00076 -0.00084 -0.00009 0.00011 0.00000 0.00006 -0.00001 -0.00991 -0.00131 0.00799 -0.00550 0.00304 -0.02169 0.00226 -0.05061 -0.10238 0.03623 -0.01920 -0.12145 0.07455 0.03974 0.01440 0.01430 -0.01163 -0.02734 0.00077 0.01136 -0.01934 0.00832 -0.09430 -0.07766 -0.05894 -0.02853 0.04872 -0.01497 -0.07376 0.01482 0.05330 -0.39404 0.48863 -0.79880 1.16125 -0.54888 -0.69785 0.51387 0.03594 -0.36266 0.23200 0.33314 1.02750 -0.88277 -0.09461 -0.35595 0.02306 -0.12723 0.47247 0.40749 0.67663 -0.23849 -0.07005 0.00280 -0.13202 0.07184 0.04662 -0.31990 0.07491 0.03976 -0.04473 -0.11256 0.03282 0.11275 0.12333 -0.01986 0.23478 -0.18276 -0.02807 -0.64641 -0.20672 -0.22646 -0.20288 -1.64727 -1.89385 1.03826 0.05862 0.04356 0.35023 -0.66017 -0.95358 0.38948 -0.01117 0.27971 -0.16620 -0.25820 0.61119 -0.09121 -0.01736 0.00160 0.01850 -0.01123 0.07617 0.04067 0.01725 -0.00171 0.08033 -0.16992 -0.05745 -0.04950 -0.02322 -0.03065 0.02172 -0.04050 -0.00653 0.00029 -0.01176 -0.03440 -0.01160 0.01261 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74113 1.22720 0.97920 1.00622 1.09629 0.87803 1.79604 1.79115 1.80833 0.21078 0.21097 0.20920 0.67490 0.61447 0.82757 0.49083 0.49661 0.86069 0.74117 1.22713 0.98009 1.00520 1.10745 0.89742 1.79836 1.78746 1.80867 0.21020 0.21153 0.20892 0.70646 0.56883 0.83453 0.49237 0.35959 0.83868 0.74105 1.22734 0.97764 1.00833 1.07931 0.90585 1.80549 1.79514 1.79690 0.20992 0.21239 0.21172 0.78954 0.64549 0.67113 0.72306 0.27444 0.64254 1.13246 0.85920 0.97564 0.83393 1.28813 1.06670 1.05201 0.42177 0.29083 0.26079 1.15915 0.83125 0.83029 0.73516 0.97738 1.07522 1.08617 0.19914 0.34825 0.36030 1.15961 0.83057 0.87349 0.74723 1.09525 0.95147 0.93266 0.32714 0.02370 0.31995 1.17423 0.81399 0.72556 0.56124 0.87694 0.86572 0.92727 0.02709 -0.08859 0.17645 1.17455 0.81391 0.77303 0.50417 0.83811 0.92511 0.77673 0.15416 0.06230 0.22454 1.17439 0.81386 0.76429 0.73116 0.86473 0.97223 0.78486 0.22020 0.11754 0.30406 1.17451 0.81416 0.79106 0.20861 0.87215 0.80677 0.81674 0.08665 0.08657 0.08886 0.48510 0.19134 0.49346 0.17582 0.48672 0.16524 0.50027 0.23634 0.8438 -4.0175 2.2802 4.6959 -75.2812 -80.8165 -81.6023 -3.1477 2.1987 2.0702 3.9521 -1.5832 -2.3690 -3.1477 2.1987 2.0702 134.9833 -100.4631 14.8515 31.8629 -35.0192 4.0778 31.1219 -22.6623 8.9524 2.5453 -1209.0720 -1130.1224 -202.8086 -40.4655 -41.7236 23.5887 60.0394 -50.8892 76.9272 -446.4098 -270.6506 -243.6723 25.7096 -19.4320 -6.2146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.25059999999996 AuxInfo=1/0/N:7,10,8,9,5,6,4,3,1,2/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:14SSS1O1NN2CC3C3C3HHHH/rB:s1;;;;;;s1s6s7;s2s3s7;s4s5s7;s7;s5;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.346555 0.000000 4.716344 2.948412 0.000000 4.563967 4.062707 3.280658 0.000000 4.451821 5.004848 4.693213 2.333445 0.000000 2.793718 4.335538 5.237813 4.332963 2.853621 0.000000 2.871204 2.823030 2.842737 2.525788 2.468612 2.448070 0.000000 1.849053 3.045401 4.172401 3.624055 2.905699 1.302045 1.526255 0.000000 3.068240 1.788614 1.681558 2.854306 3.771025 3.754520 1.507381 2.575744 0.000000 3.876538 3.871621 3.440801 1.253258 1.370843 3.133232 1.613282 2.581305 2.568970 0.000000 3.701644 3.633506 3.009718 3.119340 2.667783 2.623860 1.107355 2.132761 2.128270 2.156420 0.000000 5.304354 5.831899 5.385095 2.589923 1.019466 3.743677 3.425583 3.868742 4.615476 2.063195 3.622598 0.000000 4.224280 5.154760 5.133049 3.234058 1.028477 2.075265 2.552320 2.539258 4.028286 2.083390 2.588239 1.781864 0.000000 2.872108 4.827729 6.125713 5.211085 3.704363 1.036541 3.384300 1.998911 4.563347 4.056199 3.622132 4.495034 2.881427 0.000000 0.9564580 0.8737111 0.5289307 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= 130 130 130 130 131 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 15444 LenC2= 2940 LenP2D= 9628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.57D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1532.76042409061 -1531.85241314466 0.908010945950 -1532.59538197761 -0.742968832956 -1532.97448126898 -0.379099291363 -1532.96766999072 0.006811278251 -1533.02902392672 -0.061353936000 -1533.03096202952 -0.001938102793 -1533.03130589742 -0.000343867901 -1533.03143454502 -0.000128647598 -1533.03144076296 -0.000006217941 -1533.03144243084 -0.000001667881 -1533.03157437234 -0.000131941506 -1533.03157447932 -0.000000106978 -1533.03157414559 0.000000333729 -1533.03157456277 -0.000000417177 -1533.03157457301 -0.000000010243 -1533.03157457352 -0.000000000509 -1533.03157457366 -0.000000000141 -1533.03157457368 -0.000000000020 -1533.03157457368 -0.000000000002 -1533.03157457 20 1.529399757760e+03 -5.232748002733e+03 1.369228319761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31994969e-01 -1.58060482e+00 8.97105989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 8 7 7 6 6 6 6 1 1 1 1 -0.018856833 -0.069639429 -0.003656345 -0.038111257 0.053959774 -0.017051994 0.011681485 0.076198925 -0.001927933 0.014039850 0.035783693 -0.053275410 -0.008754147 -0.003024389 0.001000155 0.032576366 -0.009437360 0.013399276 0.003835526 -0.002416520 0.021627888 -0.001257982 0.005407385 0.002038821 0.000506221 -0.036240957 0.013754977 0.016216993 -0.037239875 0.042279399 -0.000101848 -0.003023044 -0.015932354 0.005863573 0.005406186 -0.005717370 -0.008773398 -0.005984842 0.006341808 -0.008864548 -0.009749547 -0.002880919 0.076198925 0.025685898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1533.06861499243 -1533.06987172029 -0.001256727859 -1533.06953068557 0.000341034721 -1533.06989201261 -0.000361327041 -1533.06990538336 -0.000013370756 -1533.06990953771 -0.000004154344 -1533.06987861667 0.000030921037 -1533.06987878749 -0.000000170821 -1533.06987850254 0.000000284947 -1533.06987885146 -0.000000348914 -1533.06987886848 -0.000000017021 -1533.06987887054 -0.000000002062 -1533.06987887088 -0.000000000336 -1533.06987887090 -0.000000000020 -1533.06987887092 -0.000000000017 -1533.06987887 15 1.528307207995e+03 -5.176906010324e+03 1.341906516313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 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 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 -88.156104 -88.142330 -88.091309 -18.761702 -14.036219 -14.033024 -10.036572 -10.023058 -10.012252 -9.974451 -7.755266 -7.741914 -7.692545 -5.779744 -5.773090 -5.765535 -5.764859 -5.760945 -5.750939 -5.714930 -5.710160 -5.703662 -0.975825 -0.886117 -0.847858 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191.668089 121.096034 121.096100 121.096117 29.117205 22.045418 22.046927 15.959249 15.956859 15.955857 15.955388 18.395070 18.394548 18.392209 17.454834 17.462516 17.455101 17.475582 17.460917 17.475673 17.452132 17.462984 17.470279 2.526487 1.916425 2.131835 1.861745 2.224760 1.842710 2.583027 1.769354 1.726549 1.545298 1.510710 1.758791 1.485264 1.620818 1.953923 2.250898 1.699891 1.977499 1.542362 1.781802 1.712306 1.843108 1.846708 2.007922 2.254285 2.062653 2.039473 2.524551 1.891511 1.908969 2.220667 2.104022 2.482338 1.838182 1.699764 1.491802 1.823538 1.710870 1.852620 1.290578 1.746806 1.625371 1.552850 1.339376 1.613732 2.320757 2.036851 1.763787 2.015505 1.925317 1.525328 1.853857 1.968479 2.092793 2.340147 2.474523 2.400517 2.623951 2.716777 3.134194 2.655303 2.679372 2.615435 2.896073 2.540340 2.462028 2.515170 2.469277 2.538981 2.364923 2.377473 2.914250 2.721810 2.795713 3.159828 2.860909 2.829435 2.919488 2.889879 2.977148 3.005440 2.980389 2.788390 2.770574 3.037525 3.472765 3.738615 5.110257 13.830309 13.868691 13.869292 13.839357 13.859462 13.847400 13.856501 13.900664 13.919133 29.634835 29.722453 29.780425 57.406423 57.398422 57.401078 57.387639 80.073334 80.067696 105.845946 495.029952 495.190997 495.274042 1.528307207995D+03 PT741.100S Sun Mar 4 11:12:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S O N N C C C C H H H H 0.080403 0.215940 0.282726 -0.181470 -0.602311 -0.261071 -0.059913 -0.246619 -0.747313 0.253925 0.323556 0.330714 0.348041 0.263391 0.00000 -14.03302 -10.03657 -10.02306 -10.01225 -9.97445 -7.75527 -7.74191 -7.69255 -5.77974 -5.77309 -5.76554 -5.76486 -5.76095 -5.75094 -5.71493 -5.71016 -5.70366 -0.97582 -0.88612 -0.84786 -0.81320 -0.72662 -0.71695 -0.65685 -0.57518 -0.56115 -0.52050 -0.49322 -0.46293 -0.45422 -0.42261 -0.40050 -0.37849 -0.37019 -0.35486 -0.34498 -0.32752 -0.31950 -0.26691 -0.26174 -0.24875 -0.23376 -0.22258 -0.21722 -0.15296 -0.12332 -0.08752 -0.04079 -0.02757 0.00070 0.05450 0.06271 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125 126 127 128 129 130 131 132 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 -88.15610 -88.14233 -88.09131 -18.76170 -14.03622 -14.03302 -10.03657 -10.02306 -10.01225 -9.97445 -7.75527 -7.74191 -7.69255 -5.77974 -5.77309 -5.76554 -5.76486 -5.76095 -5.75094 -5.71493 -5.71016 -5.70366 -0.97582 -0.88612 -0.84786 -0.81320 -0.72662 -0.71695 -0.65685 -0.57518 -0.56115 -0.52050 -0.49322 -0.46293 -0.45422 -0.42261 -0.40050 -0.37849 -0.37019 -0.35486 -0.34498 -0.32752 -0.31950 -0.26691 -0.26174 -0.24875 -0.23376 -0.22258 -0.21722 -0.15296 -0.12332 -0.08752 -0.04079 -0.02757 0.00070 0.05450 0.06271 0.08261 0.11651 0.12704 0.14540 0.16476 0.18976 0.22840 0.24461 0.25470 0.27529 0.29081 0.30723 0.32155 0.34089 0.35964 0.36699 0.38076 0.40426 0.40665 0.43659 0.46652 0.46715 0.47304 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74118 1.22714 0.98031 1.00605 1.10179 0.89571 1.79821 1.78992 1.80349 0.21110 0.21319 0.21039 0.69276 0.56754 0.75927 0.60373 0.58894 0.74241 0.74123 1.22706 0.98117 1.00506 1.12001 0.89235 1.79996 1.78551 1.80495 0.21040 0.21387 0.20992 0.72009 0.51214 0.78065 0.58855 0.44568 0.74196 0.74109 1.22728 0.97837 1.00836 1.08725 0.90232 1.80423 1.79169 1.79854 0.21040 0.21251 0.21163 0.76682 0.60651 0.68768 0.77595 0.28131 0.69434 1.13255 0.85914 0.98002 0.84708 1.26199 1.07427 1.03512 0.42310 0.29774 0.29393 1.15912 0.83129 0.82646 0.73159 0.99214 1.05030 1.10290 0.22442 0.30246 0.38867 1.15975 0.83046 0.87924 0.80293 1.03123 0.94671 0.95533 0.33039 0.06278 0.31670 1.17429 0.81398 0.72560 0.59419 0.85818 0.85245 0.93715 0.02810 -0.09753 0.17972 1.17466 0.81393 0.77308 0.52764 0.80368 0.90274 0.77695 0.17019 0.08349 0.16317 1.17462 0.81387 0.76193 0.77845 0.82207 0.94075 0.74710 0.23569 0.11403 0.27203 1.17460 0.81420 0.79141 0.22371 0.84860 0.81475 0.79361 0.10923 0.08105 0.10364 0.49730 0.17698 0.48703 0.17325 0.47084 0.15548 0.49511 0.24326 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S O N N C C C C H H H H 0.066876 0.219436 0.213715 -0.204930 -0.609336 -0.315518 -0.066134 -0.189532 -0.660531 0.245193 0.325721 0.339724 0.373689 0.261628 0.00000 3.10362879e-01 -1.63960243e+00 7.04296164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7889 -4.1675 1.7901 4.6038 -75.4327 -80.7684 -83.3031 -4.2191 2.6469 2.2413 4.4020 -0.9337 -3.4683 -4.2191 2.6469 2.2413 128.4569 -103.7963 16.6669 30.3106 -38.2667 2.3529 26.5888 -22.4315 12.8221 6.4023 -1119.6996 -1268.9587 -308.5160 -2.9740 -67.6883 52.5630 5.3720 -77.3766 34.1487 -451.4591 -261.6315 -285.9658 16.6074 -25.2909 11.4886 0 -1533.0698789 7.816E-9 4.43E-4 3.2727986,-0.694167,-2.5786315,-3.1367657,1.9678822,1.6663399 C01 [X(C4H4N2O1S3)] 0.3103629 -1.6396024 0.7042962 @ -0.000630334 -0.000280372 -0.000284282 -0.000223886 -0.000135156 -0.000273054 -0.000282707 -0.000377317 -0.000314380 -0.000038693 0.000467380 -0.000139277 0.000506607 0.000274104 -0.000025449 -0.000676796 -0.000229290 -0.000061989 0.000263542 0.000647245 -0.000418931 0.001353392 -0.000214283 -0.000006850 0.000771047 0.000598129 0.001079582 -0.000591689 -0.000751768 0.000238530 -0.000077304 0.000048057 -0.000131342 -0.000066432 0.000138521 -0.000094963 -0.000415312 -0.000349379 0.000315305 0.000108565 0.000164128 0.000117099 188.25059999999996 AuxInfo=1/0/N:7,10,8,9,5,6,4,3,1,2/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:14SSS1O1NN2CC3C3C3HHHH/rB:s1;;;;;;s1s6s7;s2s3s7;s4s5s7;s7;s5;s5;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266064 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4N2OS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.25059999999996 0 1 AuxInfo=1/0/N:7,10,8,9,5,6,4,3,1,2/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:14SSS1O1NN2CC3C3C3HHHH/rB:s1;;;;;;s1s6s7;s2s3s7;s4s5s7;s7;s5;s5;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7110.inp" -scrdir="/scratch/" chk=000266064-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 000266064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 32 16 14 14 12 12 12 12 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 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 (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| 0.001291 0.000445 0.015094 0.005768 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.654268e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.6223780937 132 292 132 49 49 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.25059999999996 AuxInfo=1/0/N:7,10,8,9,5,6,4,3,1,2/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:14SSS1O1NN2CC3C3C3HHHH/rB:s1;;;;;;s1s6s7;s2s3s7;s4s5s7;s7;s5;s5;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.346556 0.000000 4.716345 2.948413 0.000000 4.563967 4.062707 3.280657 0.000000 4.451821 5.004848 4.693213 2.333445 0.000000 2.793717 4.335538 5.237814 4.332964 2.853622 0.000000 2.871205 2.823030 2.842737 2.525788 2.468612 2.448071 0.000000 1.849053 3.045401 4.172402 3.624055 2.905699 1.302045 1.526255 0.000000 3.068240 1.788615 1.681559 2.854305 3.771024 3.754520 1.507381 2.575744 0.000000 3.876537 3.871620 3.440800 1.253259 1.370844 3.133233 1.613282 2.581305 2.568969 0.000000 3.701644 3.633505 3.009719 3.119340 2.667783 2.623860 1.107355 2.132761 2.128270 2.156420 0.000000 5.304354 5.831899 5.385095 2.589923 1.019466 3.743677 3.425583 3.868742 4.615476 2.063196 3.622598 0.000000 4.224280 5.154760 5.133049 3.234058 1.028477 2.075266 2.552320 2.539257 4.028286 2.083390 2.588239 1.781864 0.000000 2.872108 4.827728 6.125714 5.211085 3.704363 1.036540 3.384300 1.998910 4.563346 4.056199 3.622132 4.495034 2.881427 0.000000 C4H4N2OS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.25059999999996 AuxInfo=1/0/N:7,10,8,9,5,6,4,3,1,2/CRV:2.3,3.3,4.3,6.2,7.1,8.1/rA:14SSS1O1NN2CC3C3C3HHHH/rB:s1;;;;;;s1s6s7;s2s3s7;s4s5s7;s7;s5;s5;s6;/rC:;;;;;;;;;;;;;; 0.9564581 0.8737109 0.5289307 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= 3240 NPrTT= 15444 LenC2= 2940 LenP2D= 9628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.57D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1532.81772001385 -1531.94644415214 0.871275861703 -1532.47041346482 -0.523969312673 -1532.77737996845 -0.306966503630 -1533.05702188226 -0.279641913814 -1533.03444150923 0.022580373032 -1533.02626364467 0.008177864559 -1533.06701017377 -0.040746529100 -1533.06968227094 -0.002672097173 -1533.06978278627 -0.000100515327 -1533.06979427540 -0.000011489135 -1533.06979859351 -0.000004318110 -1533.06981825899 -0.000019665479 -1533.06981828675 -0.000000027755 -1533.06981800565 0.000000281101 -1533.06981839608 -0.000000390432 -1533.06981856692 -0.000000170842 -1533.06981857006 -0.000000003137 -1533.06981857013 -0.000000000075 -1533.06981857018 -0.000000000050 -1533.06981857019 -0.000000000005 -1533.06981857019 -0.000000000001 -1533.06981857 22 1.528307652056e+03 -5.176907014718e+03 1.341907165998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 402653184 MDV= 364049508 LenX= 364049508 LenY= 364031643 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711756. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.04D-15 2.22D-09 XBig12= 9.50D+02 1.84D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.04D-15 2.22D-09 XBig12= 2.40D+02 2.27D+00. 42 vectors produced by pass 2 Test12= 9.04D-15 2.22D-09 XBig12= 2.29D+00 2.20D-01. 42 vectors produced by pass 3 Test12= 9.04D-15 2.22D-09 XBig12= 6.25D-03 1.30D-02. 41 vectors produced by pass 4 Test12= 9.04D-15 2.22D-09 XBig12= 4.45D-06 2.96D-04. 11 vectors produced by pass 5 Test12= 9.04D-15 2.22D-09 XBig12= 7.15D-10 4.51D-06. 3 vectors produced by pass 6 Test12= 9.04D-15 2.22D-09 XBig12= 2.03D-13 9.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 223 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.496 15.643 124.875 2.979 -15.042 65.671 489.844 135.163 346.642 -4.831 -90.034 150.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.100S Sun Mar 4 11:14:14 2018 -88.15608 -88.14230 -88.09130 -18.76171 -14.03622 -14.03303 -10.03657 -10.02304 -10.01224 -9.97444 -7.75525 -7.74189 -7.69254 -5.77973 -5.77307 -5.76551 -5.76484 -5.76092 -5.75091 -5.71493 -5.71016 -5.70366 -0.97583 -0.88611 -0.84786 -0.81319 -0.72661 -0.71695 -0.65684 -0.57518 -0.56115 -0.52050 -0.49322 -0.46293 -0.45422 -0.42261 -0.40049 -0.37849 -0.37019 -0.35486 -0.34498 -0.32751 -0.31948 -0.26690 -0.26173 -0.24876 -0.23376 -0.22258 -0.21721 -0.15295 -0.12332 -0.08752 -0.04079 -0.02757 0.00070 0.05450 0.06272 0.08262 0.11651 0.12704 0.14541 0.16477 0.18978 0.22841 0.24459 0.25473 0.27529 0.29081 0.30725 0.32160 0.34092 0.35965 0.36708 0.38073 0.40426 0.40665 0.43660 0.46654 0.46714 0.47303 0.48372 0.49094 0.50263 0.51281 0.53200 0.53819 0.55046 0.56898 0.57839 0.59219 0.63540 0.65453 0.66687 0.69110 0.76915 0.77980 0.81178 0.81997 0.84678 0.87338 0.91156 0.93428 0.96845 0.98174 1.02472 1.12402 1.25439 1.30760 1.35503 1.64980 5.04043 5.05782 5.06737 5.07001 5.08940 5.09630 5.12431 5.14132 5.17486 7.24563 7.38317 7.40904 22.33081 22.46272 22.48541 22.61272 31.43498 31.46768 41.52280 191.45673 191.62166 191.66811 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S O N N C C C C H H H H 0.066861 0.219267 0.213687 -0.204905 -0.609345 -0.315566 -0.065901 -0.189517 -0.660385 0.245113 0.325650 0.339732 0.373670 0.261639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S S O N N C C C C 0.066861 0.219267 0.213687 -0.204905 0.104057 -0.053927 0.259749 -0.189517 -0.660385 0.245113 0.00000 -1.70971845e+00 -1.22671682e-01 -5.85212752e-01 1.60496161e+02 1.56434378e+01 1.24874570e+02 2.97895413e+00 -1.50420427e+01 6.56709240e+01 -14.6460 -10.5828 -5.2060 0.0018 0.0032 0.0039 33.3050 64.4988 77.4031 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 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 33.1842 64.4867 77.3899 147.1475 189.5699 246.0413 309.8290 329.5534 364.6052 384.4888 420.2911 467.0208 513.3526 518.2918 566.7851 616.3255 686.7947 722.9607 727.6798 782.2559 831.1153 983.8271 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