Gaussian 09 GINC-KIMIK2068 CBGUSER 000032196 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 94.11449999999999 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15SNCCCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s2;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22074.inp" -scrdir="/scratch/" chk=000032196.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 000032196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 3 5 3 4 12 6 7 5 8 9 10 11 13 14 15 1.8211 1.8079 1.4647 1.4635 1.0187 1.5201 1.0957 1.5219 1.0978 1.0947 1.0946 1.0932 1.0958 1.0961 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 8 1 1 1 4 4 10 3 3 3 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 12 12 2 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 13 14 15 14 15 15 93.0594 107.1 110.497 110.7039 107.4138 111.0109 107.9259 110.3891 110.035 110.0015 107.1483 110.3727 110.4555 110.9539 110.5614 107.3787 103.9418 109.0678 111.1224 111.4265 112.0113 109.1671 111.1211 110.5669 112.0901 107.2779 108.0886 107.496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 4 4 4 12 12 12 3 3 3 12 12 12 1 1 1 2 2 2 7 7 7 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 2 6 7 4 10 11 1 6 7 1 6 7 5 8 9 5 8 9 13 14 15 13 14 15 13 14 15 1 10 11 1 10 11 1 10 11 8.4276 129.1981 -110.1815 18.2494 -100.7011 138.9053 -34.225 -155.3871 83.0153 -154.8817 83.9562 -37.6414 49.8149 -71.1033 170.3044 170.34 49.4218 -69.1705 60.896 179.9094 -60.1681 179.8934 -61.0932 58.8293 -58.4892 60.5243 -179.5532 -41.3651 75.9584 -161.4212 79.1844 -163.4921 -40.8717 -161.7873 -44.4638 78.1567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 15 15 15 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= 1711 NPrTT= 8153 LenC2= 1689 LenP2D= 6166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.49D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00499 0.00702 0.01433 0.03701 0.04221 0.04912 0.05494 0.05681 0.05755 0.05874 0.06257 0.08311 0.08534 0.08860 0.10486 0.10900 0.11976 0.14831 0.15960 0.16017 0.16346 0.18095 0.20269 0.21468 0.24413 0.29246 0.30822 0.33351 0.34028 0.34122 0.34130 0.34187 0.34270 0.34377 0.34472 0.35205 0.38537 0.44571 RFO step: Lambda=-7.34093469D-07. 1 2 3 0.00173282 0.00000452 0.00000000 0.00003580 0.00003547 0.00003547 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.65768 3.59926 2.77531 2.78576 1.94006 2.88938 2.10377 2.91716 2.11088 2.08862 2.07906 2.08078 2.08672 2.09445 2.08283 1.59537 1.94482 2.00164 2.03150 1.80126 1.95059 1.81829 1.96429 1.98081 1.93888 1.83228 1.98141 1.91753 1.90258 1.93881 1.89140 1.83048 1.89190 1.89478 1.94453 1.96287 1.93448 1.93810 1.92913 1.91623 1.87932 1.90120 1.89896 0.22355 2.33851 -1.84973 0.26392 -1.81493 2.36558 -0.71274 -2.81839 1.24391 -3.06743 1.11010 -1.11078 0.95811 -1.11821 3.04408 -2.98490 1.22196 -0.89893 1.05841 -3.14016 -1.04513 3.07594 -1.12263 0.97240 -0.96427 1.12035 -3.06781 -0.69067 1.35246 -2.74656 1.43784 -2.80221 -0.61804 -2.76237 -0.71923 1.46493 -0.00011 -0.00024 0.00003 -0.00019 -0.00010 0.00013 0.00006 0.00012 0.00003 0.00004 0.00004 0.00006 0.00003 0.00001 0.00002 0.00008 0.00008 -0.00006 0.00001 -0.00009 0.00005 0.00003 0.00001 0.00003 -0.00003 -0.00006 0.00006 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 -0.00005 0.00004 0.00004 0.00005 -0.00006 -0.00008 -0.00007 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00005 -0.00004 0.00000 0.00003 -0.00004 0.00002 0.00004 -0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00005 0.00001 0.00003 0.00006 0.00002 -0.00030 -0.00121 -0.00060 -0.00059 -0.00039 0.00036 0.00012 0.00050 0.00006 0.00007 0.00006 0.00021 0.00012 0.00003 -0.00013 0.00029 0.00128 0.00198 0.00232 -0.00025 -0.00005 -0.00016 0.00083 0.00004 -0.00036 -0.00004 0.00025 0.00026 -0.00066 -0.00008 0.00023 0.00064 0.00082 0.00060 -0.00021 -0.00106 -0.00057 -0.00007 0.00007 -0.00011 0.00004 -0.00015 0.00021 0.00035 0.00116 0.00060 -0.00140 -0.00188 -0.00199 0.00055 0.00032 0.00025 -0.00585 -0.00608 -0.00616 -0.00203 -0.00133 -0.00198 0.00429 0.00499 0.00433 -0.00131 -0.00125 -0.00101 -0.00111 -0.00106 -0.00081 -0.00087 -0.00081 -0.00057 0.00230 0.00353 0.00172 0.00222 0.00345 0.00164 0.00203 0.00327 0.00146 -0.00056 -0.00081 -0.00035 -0.00076 -0.00024 0.00012 0.00014 0.00050 0.00010 0.00000 0.00010 0.00002 -0.00005 -0.00002 0.00022 0.00043 0.00042 0.00002 0.00046 -0.00060 0.00026 0.00074 -0.00082 0.00064 -0.00011 -0.00041 0.00072 -0.00046 0.00042 -0.00037 0.00008 -0.00032 0.00039 -0.00006 0.00015 -0.00002 -0.00013 -0.00033 -0.00016 -0.00011 0.00010 0.00026 0.00025 0.00003 -0.00118 -0.00073 0.00005 -0.00014 -0.00018 -0.00055 -0.00006 0.00025 -0.00171 -0.00122 -0.00091 0.00065 0.00000 -0.00026 0.00161 0.00096 0.00070 0.00054 0.00035 0.00050 -0.00057 -0.00076 -0.00062 -0.00047 -0.00066 -0.00051 -0.00013 0.00022 0.00015 0.00071 0.00107 0.00099 0.00085 0.00120 0.00113 -0.00087 -0.00205 -0.00093 -0.00132 -0.00063 0.00049 0.00025 0.00099 0.00016 0.00007 0.00016 0.00023 0.00006 0.00001 0.00008 0.00072 0.00160 0.00185 0.00266 -0.00080 0.00019 0.00059 0.00000 0.00057 -0.00050 -0.00040 0.00094 -0.00019 -0.00023 -0.00048 0.00031 0.00036 0.00118 0.00055 -0.00010 -0.00108 -0.00073 -0.00040 -0.00009 -0.00021 0.00014 0.00011 0.00047 0.00033 -0.00006 -0.00020 -0.00138 -0.00203 -0.00217 -0.00001 0.00026 0.00047 -0.00756 -0.00729 -0.00708 -0.00134 -0.00132 -0.00223 0.00595 0.00597 0.00506 -0.00079 -0.00092 -0.00053 -0.00168 -0.00181 -0.00142 -0.00133 -0.00146 -0.00107 0.00220 0.00376 0.00188 0.00296 0.00452 0.00264 0.00291 0.00446 0.00259 3.65681 3.59721 2.77438 2.78444 1.93944 2.88987 2.10402 2.91816 2.11104 2.08869 2.07921 2.08101 2.08678 2.09445 2.08292 1.59608 1.94642 2.00349 2.03416 1.80045 1.95079 1.81888 1.96429 1.98138 1.93838 1.83189 1.98234 1.91734 1.90235 1.93833 1.89171 1.83084 1.89308 1.89533 1.94443 1.96178 1.93376 1.93770 1.92904 1.91602 1.87946 1.90131 1.89943 0.22388 2.33845 -1.84993 0.26254 -1.81696 2.36341 -0.71275 -2.81813 1.24438 -3.07499 1.10281 -1.11786 0.95677 -1.11953 3.04185 -2.97895 1.22793 -0.89387 1.05762 -3.14108 -1.04567 3.07426 -1.12444 0.97098 -0.96560 1.11889 -3.06888 -0.68847 1.35622 -2.74468 1.44081 -2.79769 -0.61540 -2.75946 -0.71477 1.46752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000057 0.008185 0.001734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.524461e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 3 5 3 4 12 6 7 5 8 9 10 11 13 14 15 1.9356 1.9046 1.4686 1.4742 1.0266 1.529 1.1133 1.5437 1.117 1.1052 1.1002 1.1011 1.1042 1.1083 1.1022 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 8 1 1 1 4 4 10 3 3 3 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 12 12 2 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 13 14 15 14 15 15 91.4078 111.4299 114.6854 116.3966 103.2045 111.7607 104.1804 112.5455 113.492 111.0898 104.9822 113.5263 109.8663 109.0096 111.0856 108.3695 104.8788 108.3977 108.5629 111.4135 112.4639 110.8378 111.0452 110.5308 109.7917 107.6769 108.9308 108.8027 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 5 5 5 3 3 3 4 4 4 12 12 12 3 3 3 12 12 12 1 1 1 2 2 2 7 7 7 2 2 2 8 8 8 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 2 6 7 4 10 11 1 6 7 1 6 7 5 8 9 5 8 9 13 14 15 13 14 15 13 14 15 1 10 11 1 10 11 1 10 12.8085 133.987 -105.9814 15.1215 -103.988 135.5375 -40.837 -161.4819 71.2708 -175.751 63.6041 -63.6432 54.8959 -64.0686 174.4131 -171.0224 70.0132 -51.5052 60.6422 -179.9177 -59.8818 176.2381 -64.3218 55.7142 -55.2485 64.1916 -175.7725 -39.5724 77.4904 -157.3661 82.3824 -160.5548 -35.4113 -158.2719 -41.2091 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15SNCCCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s2;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.656794 0.000000 1.821147 1.464716 0.000000 2.628802 1.463540 2.355418 0.000000 1.807949 2.402384 2.633764 1.521865 0.000000 2.759073 2.451033 1.520114 3.672893 3.817862 0.000000 2.396972 2.108462 1.095702 2.796620 3.275567 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0.93674 0.05698 0.09342 0.25763 1.17430 0.81425 0.73522 0.59309 0.82077 0.88998 0.94128 0.07893 0.13302 0.19154 1.17424 0.81422 0.72279 0.74993 0.88280 0.85786 0.95249 0.17656 0.10167 0.27362 1.17424 0.81427 0.73055 0.64494 0.87468 0.92406 0.92049 0.11875 0.22190 0.21562 0.52217 0.21199 0.52041 0.27333 0.51924 0.24056 0.51368 0.20831 0.51286 0.22923 0.51096 0.22582 0.51282 0.27325 0.51457 0.28105 0.50883 0.24185 -0.7451 -2.0221 1.0902 2.4151 -40.5234 -46.4703 -46.1519 -0.5167 1.5109 -3.0262 3.8584 -2.0884 -1.7700 -0.5167 1.5109 -3.0262 -4.7187 -40.9298 -4.3661 -1.0556 -7.4583 -1.6595 -0.4402 -9.9773 1.7671 0.2155 -499.3414 -330.1001 -96.7378 0.0340 3.3772 -0.7446 -8.3402 3.4942 -6.2430 -130.4902 -100.5672 -78.2300 1.8150 5.5700 1.9145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15SNCCCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s2;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.683641 0.000000 1.935560 1.468629 0.000000 2.742375 1.474162 2.431470 0.000000 1.904646 2.394317 2.748676 1.543697 0.000000 2.877246 2.493319 1.528994 3.778659 3.986985 0.000000 2.457946 2.167880 1.113267 2.834284 3.317758 2.191386 0.000000 3.119646 2.176127 2.779995 1.117032 2.180389 4.262951 2.731925 0.000000 3.726340 2.121814 3.387133 1.105248 2.198226 4.578449 3.845074 1.802077 0.000000 2.482097 2.803140 3.331355 2.198533 1.100190 4.282158 4.122784 3.088199 2.452128 0.000000 2.485031 3.352568 3.608226 2.212327 1.101102 4.935921 3.944949 2.412456 2.730644 1.812376 0.000000 3.660649 1.026638 2.114293 2.138417 3.347502 2.803833 2.558897 2.626477 2.460618 3.708353 4.248513 0.000000 3.076210 3.447452 2.183985 4.582736 4.580495 1.104245 2.516240 4.937843 5.486482 4.940792 5.414851 3.822416 0.000000 3.871061 2.802029 2.180570 4.221905 4.758079 1.108334 2.567474 4.632314 4.901251 5.067416 5.721972 2.695144 1.786342 0.000000 3.049470 2.721796 2.166540 3.971868 3.981644 1.102189 3.099325 4.691504 4.622888 3.985110 5.009972 3.110197 1.795519 1.797412 0.000000 4.0538344 2.7976925 1.8112333 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8153 LenC2= 1685 LenP2D= 6085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.65D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -610.099239372169 -610.134006435033 -0.034767062865 -610.233920687956 -0.099914252923 -610.236302263811 -0.002381575855 -610.239503147746 -0.003200883935 -610.239527933996 -0.000024786251 -610.239536571345 -0.000008637348 -610.239540523881 -0.000003952536 -610.239540635049 -0.000000111168 -610.239540631378 0.000000003671 -610.239540653579 -0.000000022201 -610.239540654128 -0.000000000548 -610.239540654141 -0.000000000013 -610.239540654147 -0.000000000007 -610.239540654 14 6.085937006709e+02 -2.072334926246e+03 5.371525834276e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93138031e-01 -7.95568002e-01 4.28916533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008728236 0.044915184 0.006237818 -0.006630523 0.002418975 -0.011321325 0.029005729 -0.016890240 -0.001962203 -0.014752869 -0.012940409 -0.002871584 -0.018578213 -0.010197660 -0.009683974 0.007978411 0.001189757 0.000337942 0.003528411 0.003220751 0.011937388 -0.007388370 0.004318823 0.011668717 -0.003984697 -0.004928244 -0.003953604 -0.002006623 -0.002244003 -0.004680831 -0.003765395 0.001921348 0.003159250 0.004970247 -0.010208505 -0.000074943 0.003970116 0.005209237 0.002292885 0.003659119 -0.006593003 0.001871857 -0.004733578 0.000807988 -0.002957393 0.044915184 0.010750667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.250831152509 -610.250874607907 -0.000043455398 -610.250873838328 0.000000769579 -610.250875706446 -0.000001868118 -610.250875749076 -0.000000042629 -610.250875757853 -0.000000008778 -610.250875757942 -0.000000000089 -610.250875757955 -0.000000000013 -610.250875757961 -0.000000000006 -610.250875758 9 6.080485256795e+02 -2.055791934499e+03 5.293049165272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 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 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 -88.060196 -13.990940 -9.953853 -9.933349 -9.919043 -9.886553 -7.661022 -5.684398 -5.680274 -5.669565 -0.844135 -0.697501 -0.689721 -0.608370 -0.537934 -0.513803 -0.457957 -0.422765 -0.408570 -0.370638 -0.345756 -0.335365 -0.329807 -0.322986 -0.295058 -0.266301 -0.179029 -0.174487 -0.002017 0.027479 0.065253 0.099244 0.111799 0.122870 0.131998 0.152368 0.165138 0.175324 0.182594 0.190431 0.193497 0.208074 0.233914 0.263436 0.269844 0.287368 0.298258 0.308009 0.333101 0.334687 0.367778 0.398298 0.412353 0.445279 0.471436 0.544068 0.575961 0.616104 0.670359 0.696316 0.735554 0.789120 0.860795 0.901642 0.927780 0.944485 1.002489 1.013309 1.062817 1.077075 1.091625 1.100450 1.160616 1.234273 1.317152 1.416685 5.163632 5.169133 5.229269 7.385229 22.472672 22.536013 22.622316 22.631973 31.480153 191.620221 121.096321 22.048988 15.960801 15.959467 15.957522 15.956466 18.392905 17.453813 17.459216 17.473891 1.724298 1.524394 1.759240 1.681605 1.442901 1.827866 1.208569 1.015906 1.156291 1.101728 1.264820 1.219528 1.322955 1.199720 1.492321 1.804195 1.735992 1.782539 1.895679 2.034206 1.209699 1.212067 1.085556 1.359453 1.106535 1.263319 1.383387 1.073133 1.038885 1.212916 1.179949 1.455273 1.435340 1.245461 1.292437 1.442512 1.425280 1.425058 1.546860 1.996396 1.752128 2.073963 2.601020 2.652443 2.027188 2.578747 2.057227 2.658120 2.628645 2.298686 2.554401 2.485616 2.815546 3.121978 3.146636 2.921153 2.957636 2.778638 2.640427 2.575097 2.629489 2.597967 2.675741 2.747837 2.732105 3.547035 13.846663 13.889685 13.872328 29.702184 57.405698 57.410774 57.381667 57.381782 80.074080 495.130502 6.080485256795D+02 PT251.700S Mon May 1 00:39:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N C C C C H H H H H H H H H 0.247577 -0.259751 -0.448870 -0.372367 -0.706174 -0.639500 0.265844 0.206265 0.240201 0.278016 0.257903 0.263224 0.213927 0.204386 0.249319 0.00000 -9.88655 -7.66102 -5.68440 -5.68027 -5.66956 -0.84413 -0.69750 -0.68972 -0.60837 -0.53793 -0.51380 -0.45796 -0.42277 -0.40857 -0.37064 -0.34576 -0.33537 -0.32981 -0.32299 -0.29506 -0.26630 -0.17903 -0.17449 -0.00202 0.02748 0.06525 0.09924 0.11180 0.12287 0.13200 0.15237 0.16514 0.17532 0.18259 0.19043 0.19350 0.20807 0.23391 0.26344 0.26984 0.28737 0.29826 0.30801 0.33310 0.33469 0.36778 0.39830 0.41235 0.44528 0.47144 0.54407 0.57596 0.61610 0.67036 0.69632 0.73555 0.78912 0.86080 0.90164 0.92778 0.94449 1.00249 1.01331 1.06282 1.07707 1.09163 1.10045 1.16062 1.23427 1.31715 1.41668 5.16363 5.16913 5.22927 7.38523 22.47267 22.53601 22.62232 22.63197 31.48015 191.62022 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 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 -88.06020 -13.99094 -9.95385 -9.93335 -9.91904 -9.88655 -7.66102 -5.68440 -5.68027 -5.66956 -0.84413 -0.69750 -0.68972 -0.60837 -0.53793 -0.51380 -0.45796 -0.42277 -0.40857 -0.37064 -0.34576 -0.33537 -0.32981 -0.32299 -0.29506 -0.26630 -0.17903 -0.17449 -0.00202 0.02748 0.06525 0.09924 0.11180 0.12287 0.13200 0.15237 0.16514 0.17532 0.18259 0.19043 0.19350 0.20807 0.23391 0.26344 0.26984 0.28737 0.29826 0.30801 0.33310 0.33469 0.36778 0.39830 0.41235 0.44528 0.47144 0.54407 0.57596 0.61610 0.67036 0.69632 0.73555 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-0.63851 1.95262 -0.21851 0.27604 -0.26026 0.29476 0.01622 -0.00221 0.07725 -0.02165 -0.06204 -0.06998 -0.00349 -0.12961 -0.00795 -0.00441 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74106 1.22733 0.97785 1.00884 1.07379 0.86357 1.78978 1.79419 1.81080 0.21270 0.21224 0.20950 0.58336 0.63667 0.85213 0.39821 0.54381 0.91190 1.15933 0.83109 0.83116 0.73523 0.89651 0.92858 1.22984 0.08859 0.13875 0.47692 1.17448 0.81419 0.72288 0.71116 0.85774 0.75753 0.92413 0.05004 0.10900 0.23004 1.17436 0.81430 0.73511 0.60126 0.80295 0.88578 0.93215 0.07249 0.12729 0.19007 1.17438 0.81421 0.72386 0.75385 0.84700 0.83687 0.94405 0.17182 0.10299 0.27207 1.17425 0.81432 0.72793 0.66857 0.86844 0.91841 0.92302 0.11690 0.22074 0.21699 0.51360 0.23484 0.51228 0.28670 0.51413 0.25649 0.51150 0.21840 0.51031 0.24454 0.50035 0.22694 0.50837 0.27067 0.50891 0.28933 0.50597 0.24533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N C C C C H H H H H H H H H 0.152270 -0.316015 -0.351186 -0.335747 -0.641102 -0.649556 0.251554 0.201019 0.229380 0.270097 0.245152 0.272705 0.220961 0.201759 0.248709 0.00000 -1.66714734e-01 -9.96910461e-01 3.19331310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4237 -2.5339 0.8117 2.6942 -39.8383 -46.0730 -46.6314 -0.4944 1.2979 -1.4355 4.3426 -1.8921 -2.4505 -0.4944 1.2979 -1.4355 -3.1147 -47.5871 -1.0231 0.3585 -9.0212 -0.5234 -0.6839 -11.1244 0.1877 0.5772 -530.9377 -347.3819 -94.7975 3.5004 2.6698 1.3218 1.2707 1.8467 -0.8611 -138.2517 -105.4394 -82.7277 3.2841 4.4496 2.3465 0 -610.2508758 6.116E-9 1.242E-4 3.2286198,-1.4067343,-1.8218855,-0.3675711,0.9649676,-1.0672438 C01 [X(C4H9N1S1)] -0.1667147 -0.9969105 0.3193313 @ -0.000182888 -0.000298928 -0.000033727 -0.000312207 0.000043455 0.000116221 -0.000063963 0.000132420 0.000044210 0.000208460 -0.000228580 0.000125021 0.000336689 0.000285797 -0.000105817 0.000200815 -0.000075104 -0.000110549 0.000052423 0.000008702 0.000059028 -0.000066716 0.000051858 0.000024642 0.000016448 -0.000009734 -0.000090195 -0.000082635 -0.000034882 -0.000033617 -0.000048960 0.000006966 0.000030737 0.000024735 0.000100441 -0.000072636 -0.000014597 0.000032589 0.000021683 -0.000021221 -0.000013104 0.000042493 -0.000046382 -0.000001896 -0.000017494 94.11449999999999 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15SNCCCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s2;s6;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000032196 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.11449999999999 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15SNCCCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s2;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5853.inp" -scrdir="/scratch/" chk=000032196-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 000032196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 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 (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| 0.000370 0.000133 0.019261 0.007656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.556781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 308.1876020030 86 192 86 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15SNCCCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s2;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.683641 0.000000 1.935560 1.468629 0.000000 2.742375 1.474162 2.431470 0.000000 1.904647 2.394318 2.748676 1.543698 0.000000 2.877246 2.493319 1.528994 3.778659 3.986985 0.000000 2.457946 2.167881 1.113267 2.834284 3.317759 2.191387 0.000000 3.119645 2.176127 2.779995 1.117032 2.180390 4.262951 2.731925 0.000000 3.726340 2.121815 3.387134 1.105247 2.198227 4.578450 3.845075 1.802076 0.000000 2.482097 2.803140 3.331355 2.198533 1.100190 4.282158 4.122784 3.088199 2.452128 0.000000 2.485031 3.352568 3.608227 2.212328 1.101102 4.935921 3.944950 2.412457 2.730644 1.812376 0.000000 3.660649 1.026638 2.114294 2.138416 3.347503 2.803833 2.558898 2.626477 2.460618 3.708353 4.248513 0.000000 3.076210 3.447452 2.183985 4.582737 4.580496 1.104245 2.516241 4.937843 5.486482 4.940792 5.414852 3.822416 0.000000 3.871061 2.802029 2.180569 4.221905 4.758079 1.108335 2.567474 4.632314 4.901252 5.067416 5.721973 2.695144 1.786343 0.000000 3.049470 2.721795 2.166539 3.971867 3.981644 1.102189 3.099325 4.691503 4.622887 3.985109 5.009972 3.110196 1.795519 1.797411 0.000000 C4H9NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:6,4,5,3,2,1/rA:15SNCCCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s2;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 4.0538346 2.7976919 1.8112330 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= 1711 NPrTT= 8153 LenC2= 1685 LenP2D= 6085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.65D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -610.118900725377 -610.144330321229 -0.025429595852 -610.241419266794 -0.097088945565 -610.246404851597 -0.004985584803 -610.250836964529 -0.004432112932 -610.250869427317 -0.000032462788 -610.250882313789 -0.000012886472 -610.250882725080 -0.000000411291 -610.250861032579 0.000021692501 -610.250861165407 -0.000000132829 -610.250861160746 0.000000004661 -610.250861169576 -0.000000008830 -610.250861169746 -0.000000000170 -610.250861169747 -0.000000000001 -610.250861169753 -0.000000000006 -610.250861170 15 6.080485162134e+02 -2.055791834955e+03 5.293048555686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7937840. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 8.26D+01 4.28D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 1.35D+01 1.02D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 1.04D-01 4.75D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 3.47D-05 1.13D-03. 21 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 1.17D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 3.24D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 204 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.828 -0.504 67.242 -3.470 -0.104 48.043 123.632 -2.330 118.731 -9.824 -2.469 77.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT192.800S Mon May 1 00:40:55 2017 -88.06020 -13.99095 -9.95385 -9.93335 -9.91904 -9.88655 -7.66102 -5.68440 -5.68027 -5.66957 -0.84414 -0.69750 -0.68972 -0.60837 -0.53794 -0.51380 -0.45796 -0.42277 -0.40857 -0.37064 -0.34576 -0.33536 -0.32981 -0.32299 -0.29506 -0.26630 -0.17903 -0.17449 -0.00202 0.02748 0.06525 0.09924 0.11180 0.12287 0.13200 0.15237 0.16514 0.17532 0.18259 0.19043 0.19350 0.20807 0.23391 0.26344 0.26984 0.28737 0.29825 0.30797 0.33310 0.33469 0.36777 0.39829 0.41235 0.44527 0.47143 0.54402 0.57595 0.61610 0.67032 0.69632 0.73556 0.78913 0.86080 0.90164 0.92778 0.94448 1.00249 1.01332 1.06282 1.07707 1.09163 1.10045 1.16062 1.23427 1.31715 1.41668 5.16365 5.16912 5.22926 7.38523 22.47267 22.53602 22.62232 22.63197 31.48014 191.62022 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N C C C C H H H H H H H H H 0.152312 -0.315958 -0.351249 -0.335787 -0.641106 -0.649548 0.251551 0.201035 0.229383 0.270091 0.245147 0.272702 0.220959 0.201759 0.248708 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S N C C C C 0.152312 -0.043256 -0.099698 0.094630 -0.125867 0.021878 0.00000 1.16798222e-01 1.01099748e+00 2.96699337e-01 7.88283394e+01 -5.03602685e-01 6.72419689e+01 -3.46967161e+00 -1.04230134e-01 4.80428859e+01 -26.8826 -11.1538 -0.0031 0.0013 0.0028 25.7303 90.4111 226.3423 255.8825 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 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 90.3345 226.3349 255.8745 264.8938 380.5022 419.2361 475.4369 534.6073 633.8772 669.9860 868.9972 891.1358 953.2043 1001.6955 1011.3962 1068.2049 1100.6554 1145.0598 1155.0081 1195.5820 1213.7860 1271.4901 1318.5734 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