Gaussian 09 GINC-KIMIK2104 CBGUSER 000148636 EM64L-G09RevD.01 22-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 148.142 0 1 AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2,3)/CRV:7.2,9.1/rA:24SO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26847.inp" -scrdir="/scratch/" chk=000148636.chk nprocshared=8 mem=21GB #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 000148636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 10 4 4 5 9 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.8325 1.8104 1.2369 1.3208 1.4667 1.4763 1.5324 1.5323 1.5332 1.0963 1.0979 1.0939 1.0963 1.0969 1.097 1.0953 1.0977 1.0962 1.0894 1.0991 1.0929 1.0928 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 4 4 5 2 3 3 3 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 1 1 1 3 3 20 1 1 1 22 22 23 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 9 9 3 6 7 8 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 99.274 113.3082 112.6463 109.3402 110.9609 108.5886 108.5751 109.377 110.0643 110.0958 110.1032 111.9144 109.8076 114.8091 106.122 108.8495 104.7565 113.2494 111.5254 110.5143 108.1569 106.1632 106.8935 113.5814 109.695 112.936 105.9227 107.9814 106.2402 114.6515 102.6588 106.4169 115.9957 111.102 105.0316 110.4295 110.7842 109.0019 109.8998 108.3895 108.2696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 10 9 9 9 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 20 21 22 23 24 2 2 6 7 8 6 7 8 1 20 21 1 20 21 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 61.8524 -64.8278 -174.905 57.9181 -64.0792 176.8861 145.2123 -90.0041 -173.4518 -53.7906 66.3792 59.9966 179.6577 -60.1724 83.8066 -156.7179 -36.8852 -149.2657 -29.7903 90.0424 44.5959 162.1785 -80.1276 -74.1308 43.4518 161.1457 164.3172 -78.1002 39.5937 66.8629 -55.4162 -174.1742 -174.4022 63.3188 -55.4393 -52.8545 -175.1336 66.1084 64.7223 -176.9714 -58.6764 -54.5193 63.787 -177.918 -176.0482 -57.7419 60.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4115 LenP2D= 14110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.99D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00237 0.00262 0.00322 0.00389 0.00481 0.01097 0.01234 0.04722 0.05190 0.05340 0.05428 0.05496 0.05654 0.05744 0.05767 0.05793 0.06643 0.07055 0.07630 0.09568 0.10377 0.11574 0.13704 0.14694 0.15647 0.15680 0.15895 0.15977 0.16001 0.16007 0.16011 0.16037 0.16067 0.16096 0.16258 0.16822 0.16839 0.22339 0.22805 0.24558 0.26526 0.27976 0.29357 0.30344 0.30454 0.32158 0.33643 0.33844 0.33940 0.33980 0.34044 0.34067 0.34127 0.34214 0.34315 0.34370 0.34424 0.34585 0.34823 0.35167 0.39351 0.41212 0.45789 0.52861 0.86874 RFO step: Lambda=-5.44135485D-08. 1 2 3 0.00168704 0.00000332 0.00000000 0.00000234 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.61915 3.56620 2.43526 2.63120 2.85066 2.76480 2.93070 2.92550 2.93652 2.08619 2.08711 2.08630 2.08050 2.08367 2.08837 2.08911 2.08765 2.08603 2.07531 2.08133 2.08282 2.07936 2.08233 1.76246 2.04757 2.07796 2.15632 1.98393 1.90426 1.91397 1.89745 1.90821 1.92755 1.91232 1.93051 1.90565 1.95377 1.89562 1.89885 1.87787 1.95259 1.94481 1.88741 1.88022 1.89958 1.89824 1.95488 1.91457 1.92877 1.87933 1.89292 1.89162 1.99960 1.88867 1.81538 1.92381 1.89491 1.93935 1.93322 1.94811 1.83835 1.93417 1.89926 1.90766 1.90091 -0.25299 -2.31650 0.91022 -1.25393 2.96089 -3.13062 -0.04249 -2.26263 -0.17306 1.91738 0.93504 3.02460 -1.16814 1.32071 -2.82754 -0.69954 -1.87788 0.25706 2.38506 0.97108 3.05612 -1.14965 -1.12204 0.96300 3.04041 3.05570 -1.14245 0.93497 1.06822 -1.03786 -3.12324 -3.12781 1.04929 -1.03609 -1.01310 -3.11918 1.07862 1.04851 3.13434 -1.06419 -1.04022 1.04561 3.13027 3.13998 -1.05737 1.02728 -0.00003 0.00001 0.00002 -0.00008 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00006 -0.00003 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00018 0.00001 0.00001 -0.00008 0.00006 0.00006 0.00000 0.00003 -0.00011 -0.00005 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00010 -0.00010 0.00026 -0.00013 0.00001 -0.00001 0.00006 0.00000 0.00004 -0.00005 -0.00005 0.00005 0.00003 -0.00017 0.00015 -0.00002 -0.00004 -0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00007 -0.00003 0.00005 -0.00010 0.00009 -0.00008 -0.00031 0.00003 0.00019 0.00002 -0.00002 0.00010 -0.00004 -0.00010 0.00006 0.00010 -0.00003 0.00000 0.00190 0.00207 0.00184 0.00011 0.00008 0.00009 -0.00026 0.00036 0.00006 0.00015 0.00012 -0.00060 -0.00052 -0.00054 0.00090 0.00073 0.00086 0.00156 0.00139 0.00152 -0.00079 -0.00055 -0.00068 -0.00088 -0.00064 -0.00078 -0.00082 -0.00058 -0.00072 0.00005 0.00008 0.00002 0.00010 0.00013 0.00007 0.00004 0.00007 0.00001 0.00079 0.00069 0.00060 0.00083 0.00072 0.00064 0.00083 0.00073 0.00064 -0.00004 0.00001 0.00002 -0.00011 0.00007 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00010 -0.00003 0.00003 0.00000 0.00017 0.00002 -0.00007 -0.00004 0.00004 0.00000 0.00005 0.00008 -0.00008 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00003 0.00007 0.00003 0.00005 -0.00002 -0.00016 0.00004 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00057 0.00053 0.00044 0.00077 0.00080 0.00076 0.00006 0.00003 -0.00072 -0.00070 -0.00070 -0.00068 -0.00067 -0.00067 0.00061 0.00068 0.00061 0.00057 0.00064 0.00058 -0.00008 -0.00011 -0.00016 -0.00003 -0.00006 -0.00011 -0.00011 -0.00015 -0.00020 -0.00034 -0.00034 -0.00032 -0.00033 -0.00034 -0.00032 -0.00028 -0.00029 -0.00027 -0.00030 -0.00032 -0.00030 -0.00030 -0.00031 -0.00029 -0.00038 -0.00039 -0.00037 0.00014 0.00003 0.00003 -0.00020 0.00014 0.00006 0.00000 -0.00002 -0.00008 -0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00013 0.00029 -0.00013 0.00018 0.00001 -0.00001 -0.00003 0.00008 -0.00005 0.00000 0.00013 -0.00005 -0.00013 0.00012 -0.00002 -0.00006 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00002 0.00009 -0.00013 0.00007 -0.00011 -0.00025 0.00006 0.00024 0.00000 -0.00018 0.00014 -0.00009 -0.00007 0.00006 0.00009 -0.00002 0.00002 0.00247 0.00259 0.00228 0.00088 0.00088 0.00085 -0.00020 0.00039 -0.00065 -0.00055 -0.00058 -0.00128 -0.00119 -0.00121 0.00150 0.00141 0.00147 0.00213 0.00204 0.00210 -0.00087 -0.00066 -0.00085 -0.00091 -0.00070 -0.00089 -0.00093 -0.00073 -0.00091 -0.00028 -0.00026 -0.00030 -0.00023 -0.00021 -0.00025 -0.00024 -0.00022 -0.00026 0.00049 0.00037 0.00030 0.00053 0.00041 0.00034 0.00046 0.00034 0.00027 3.61929 3.56622 2.43529 2.63100 2.85080 2.76486 2.93069 2.92549 2.93645 2.08614 2.08709 2.08633 2.08051 2.08367 2.08836 2.08912 2.08769 2.08602 2.07529 2.08131 2.08278 2.07937 2.08233 1.76246 2.04744 2.07825 2.15619 1.98411 1.90427 1.91396 1.89742 1.90829 1.92750 1.91232 1.93065 1.90560 1.95364 1.89575 1.89883 1.87781 1.95256 1.94484 1.88742 1.88021 1.89957 1.89825 1.95493 1.91459 1.92886 1.87920 1.89299 1.89152 1.99935 1.88873 1.81562 1.92381 1.89473 1.93949 1.93313 1.94804 1.83841 1.93426 1.89924 1.90768 1.90338 -0.25040 -2.31423 0.91111 -1.25305 2.96174 -3.13082 -0.04209 -2.26328 -0.17361 1.91681 0.93375 3.02342 -1.16935 1.32221 -2.82614 -0.69808 -1.87575 0.25909 2.38715 0.97021 3.05546 -1.15050 -1.12295 0.96230 3.03952 3.05476 -1.14317 0.93405 1.06794 -1.03812 -3.12354 -3.12804 1.04908 -1.03634 -1.01334 -3.11940 1.07837 1.04900 3.13471 -1.06389 -1.03969 1.04602 3.13061 3.14043 -1.05704 1.02755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.007288 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.989460e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 10 4 4 5 9 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.9152 1.8871 1.2887 1.3924 1.5085 1.4631 1.5509 1.5481 1.5539 1.104 1.1044 1.104 1.101 1.1026 1.1051 1.1055 1.1047 1.1039 1.0982 1.1014 1.1022 1.1004 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 4 4 5 2 3 3 3 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 1 1 1 3 3 20 1 1 1 22 22 23 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 9 9 3 6 7 8 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 20 21 20 21 21 22 23 24 23 24 24 100.9818 117.3171 119.0585 123.5481 113.671 109.1063 109.6625 108.716 109.3322 110.4403 109.5679 110.6103 109.1856 111.9427 108.6112 108.7962 107.5942 111.8754 111.4294 108.1405 107.7285 108.8377 108.7611 112.0065 109.6967 110.5105 107.6779 108.4563 108.3821 114.5685 108.2128 104.0134 110.2262 108.5704 111.1167 110.7651 111.6187 105.3296 110.8195 108.8196 109.3008 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 10 9 9 9 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 20 21 22 23 24 2 2 6 7 8 6 7 8 1 20 21 1 20 21 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 108.914 -14.4953 -132.7258 52.152 -71.8447 169.6468 -179.3715 -2.4344 -129.6389 -9.9156 109.858 53.5737 173.297 -66.9294 75.6709 -162.0063 -40.0808 -107.5946 14.7282 136.6538 55.6388 175.1029 -65.87 -64.2884 55.1757 174.2028 175.0785 -65.4574 53.5697 61.2047 -59.4649 -178.9483 -179.2103 60.1201 -59.3633 -58.0465 -178.7161 61.8005 60.075 179.5845 -60.9735 -59.6004 59.9091 179.351 179.9074 -60.5831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2,3)/CRV:7.2,9.1/rA:24SO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297085 0.000000 2.791866 2.107914 0.000000 3.373418 1.236919 1.320787 0.000000 4.010596 3.346142 1.466696 2.329953 0.000000 4.169787 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3.443172 0.000000 4.887824 5.563806 3.446612 4.466426 2.179621 1.104449 2.714528 2.825048 4.136282 4.563869 1.793543 0.000000 3.513780 4.934300 2.815085 4.127015 2.214418 1.104025 3.505617 2.770998 2.861018 2.969627 1.795276 1.782085 0.000000 5.522263 3.794858 2.782847 2.565342 2.208806 3.504966 1.100953 2.783627 4.214598 6.414861 3.825520 3.738719 4.380280 0.000000 4.874667 3.862855 2.763025 2.680200 2.204487 2.787756 1.102633 3.508592 4.135800 5.633256 2.619765 3.060226 3.832107 1.779665 0.000000 5.871207 5.072691 3.444255 3.785919 2.164084 2.732212 1.105116 2.759409 4.746147 6.264720 3.147419 2.452138 3.725032 1.794181 1.794686 0.000000 4.612813 4.747581 2.764817 3.933281 2.219082 2.820287 3.514570 1.105511 2.920790 4.691103 3.814203 3.219992 2.588139 3.811873 4.384744 3.776264 0.000000 5.762538 5.484061 3.450328 4.369265 2.189150 2.787201 2.774203 1.104738 4.199491 5.824045 3.819248 2.611119 3.079768 3.120211 3.795932 2.539133 1.784471 0.000000 5.359233 4.303507 2.748860 3.344806 2.198940 3.513898 2.772116 1.103879 3.534522 5.934026 4.365119 3.821397 3.801465 2.565419 3.787512 3.117241 1.792591 1.791127 0.000000 2.487704 3.680264 2.111311 3.357752 2.701796 2.900617 4.194623 2.879194 1.098206 2.762538 3.373655 3.849004 2.348602 4.611327 4.605949 4.848317 2.280580 3.787765 3.418820 0.000000 2.429508 2.351832 2.092849 2.612946 3.404250 4.120090 4.546098 3.733394 1.101393 3.703919 4.344997 5.145292 3.914330 4.620227 4.819158 5.463739 3.426747 4.817521 3.783396 1.814016 0.000000 2.500199 5.403164 4.186685 5.327070 4.665404 4.017946 6.089721 5.089358 3.033694 1.102180 4.079317 4.859980 3.112179 6.756434 6.218600 6.622069 4.403121 5.742857 5.841661 2.531896 3.671235 0.000000 2.510420 5.262173 3.822607 4.920073 3.993743 2.932489 5.176892 4.832708 3.231772 1.100352 2.653054 3.699638 2.281433 6.035155 5.101697 5.610343 4.482059 5.326640 5.725114 2.981447 4.197940 1.813198 0.000000 2.423858 5.667447 4.841639 5.725994 5.433764 4.617968 6.619027 6.257545 3.881173 1.101924 4.230400 5.469390 3.974465 7.360856 6.444045 7.204393 5.791848 6.902630 7.015974 3.815283 4.536451 1.792378 1.796258 0.000000 1.4195036 0.8295494 0.6208836 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= 134 134 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4091 LenP2D= 13876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.86D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -818.773503942599 -818.870190450098 -0.096686507498 -818.891727195077 -0.021536744980 -818.515785622520 0.375941572557 -819.013032411093 -0.497246788573 -819.049132982257 -0.036100571164 -819.051092451452 -0.001959469195 -819.051407145768 -0.000314694315 -819.051445692633 -0.000038546866 -819.051449106588 -0.000003413954 -819.051554657045 -0.000105550458 -819.051554802909 -0.000000145864 -819.051554634742 0.000000168167 -819.051554857446 -0.000000222703 -819.051554876352 -0.000000018906 -819.051554877340 -0.000000000988 -819.051554877386 -0.000000000045 -819.051554877386 0.000000000000 -819.051554877396 -0.000000000010 -819.051554877 19 8.169472134503e+02 -3.298054679567e+03 9.769323704013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79458098e-01 1.69348260e+00 2.03206965e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024525224 -0.018752304 0.019007430 0.048673850 -0.043935536 -0.012955691 0.014534023 0.106755283 -0.002469276 -0.051075281 -0.065751905 0.011480731 -0.023522288 0.004181753 0.008136142 -0.006952253 0.009104902 -0.009264233 -0.006889503 0.000134628 -0.006881850 -0.019297416 0.003901493 0.007832564 0.026246743 -0.002816207 0.007451427 -0.000556393 0.009824227 -0.015526493 0.004832466 -0.001629546 -0.003228355 -0.005960635 -0.000479324 -0.001523577 0.003385292 0.001465139 0.005594052 0.002813299 -0.004957592 0.003252031 0.004341503 -0.000464260 -0.003963508 -0.003746699 0.004600984 0.000917398 0.004993246 0.002896195 0.002750271 -0.005233017 0.003238203 -0.000399675 0.002152257 -0.006101634 -0.001465076 -0.014245886 0.002574499 -0.009096559 0.002487050 -0.006478583 0.003806191 -0.002461905 0.007007346 -0.001117037 -0.004914191 -0.003467578 -0.003260158 0.005870517 -0.000850185 0.000923251 0.106755283 0.019649040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.121543629041 -819.121563797276 -0.000020168235 -819.121563729951 0.000000067325 -819.121563969363 -0.000000239412 -819.121564324769 -0.000000355405 -819.121564355540 -0.000000030771 -819.121564356021 -0.000000000481 -819.121564356118 -0.000000000096 -819.121564356138 -0.000000000020 -819.121564356 9 8.160222905925e+02 -3.256997630483e+03 9.570359951227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -88.081572 -18.770705 -14.101557 -14.065674 -9.974178 -9.967270 -9.922751 -9.904949 -9.904670 -9.893962 -7.681708 -5.705461 -5.700553 -5.690162 -1.033837 -0.878161 -0.747870 -0.725086 -0.673290 -0.640657 -0.629151 -0.593168 -0.559960 -0.490299 -0.460377 -0.445799 -0.426693 -0.403920 -0.401856 -0.391935 -0.384192 -0.377457 -0.359739 -0.357912 -0.344212 -0.336965 -0.335536 -0.314524 -0.314183 -0.308204 -0.284020 -0.225099 -0.197996 -0.177635 -0.089221 0.003860 0.011056 0.056265 0.074400 0.082919 0.094586 0.100703 0.103574 0.117784 0.129145 0.134207 0.145435 0.152293 0.160848 0.165963 0.169089 0.177584 0.185078 0.193583 0.197717 0.219071 0.224687 0.232505 0.247967 0.253544 0.258090 0.270573 0.278756 0.303476 0.309546 0.331935 0.340645 0.361798 0.369836 0.385040 0.400549 0.404409 0.426956 0.448619 0.466150 0.485493 0.503776 0.538353 0.546221 0.594543 0.601604 0.628761 0.652202 0.681883 0.708141 0.748579 0.767014 0.806457 0.836052 0.864661 0.887803 0.930632 0.943603 0.969101 0.993171 1.023967 1.039930 1.048615 1.062536 1.082261 1.104966 1.135866 1.141431 1.158080 1.182893 1.202246 1.230707 1.273844 1.282838 1.300880 1.450382 1.669190 5.143605 5.149107 5.211364 7.343398 22.461181 22.518583 22.554713 22.616836 22.626070 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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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22729 0.97827 1.00856 1.08373 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0.50793 0.24116 0.51055 0.22573 0.50537 0.23254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N C C C C C C H H H H H H H H H H H H H H 0.227040 -0.270204 -0.050899 0.068683 0.277521 -0.670898 -0.695935 -0.664818 -0.707397 -0.862694 0.240529 0.218529 0.207697 0.241582 0.235200 0.195858 0.205727 0.219328 0.235423 0.253876 0.319131 0.250913 0.263715 0.262094 0.00000 -8.41472398e-01 2.22341631e+00 3.19883116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1388 5.6514 0.8131 6.0970 -68.8909 -77.4541 -67.5428 5.2599 0.2456 -1.0632 2.4050 -6.1582 3.7532 5.2599 0.2456 -1.0632 -46.9912 29.7539 19.3856 -12.0628 15.8409 1.1149 -10.7773 -2.1447 5.6816 -0.7159 -1512.9778 -885.0664 -318.4388 -19.2926 2.9630 -31.1334 37.0966 34.0600 32.9554 -365.7831 -303.9257 -178.7572 -4.3863 6.1320 -13.2204 0 -819.1215644 8.861E-9 3.006E-5 1.788062,-4.578445,2.7903829,3.9106127,0.1826058,-0.7904906 C01 [X(C6H14N2O1S1)] -0.8414724 2.2234163 0.3198831 @ -0.000037812 -0.000003517 0.000013143 -0.000006666 -0.000036149 -0.000005337 -0.000006813 -0.000150639 -0.000002448 0.000002069 0.000109629 -0.000001961 -0.000052361 0.000028933 -0.000025004 0.000003828 -0.000016069 -0.000017523 0.000005352 0.000017264 0.000010189 0.000043300 -0.000035231 -0.000014007 0.000100167 0.000055767 -0.000027417 0.000000423 0.000026507 -0.000000379 -0.000008284 0.000021648 0.000015965 -0.000003072 0.000002096 0.000015911 0.000004366 0.000004462 0.000020442 0.000002619 -0.000000254 0.000005328 -0.000011379 0.000007352 -0.000001281 -0.000007334 0.000003981 0.000009285 -0.000001943 0.000007490 0.000007069 -0.000009387 0.000008800 0.000021604 -0.000007136 -0.000000227 0.000006221 -0.000013462 -0.000018006 0.000002287 0.000000349 -0.000018660 -0.000011928 0.000008780 -0.000013376 -0.000009028 -0.000006164 -0.000003108 -0.000004439 0.000000559 0.000001309 -0.000006691 148.142 AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2,3)/CRV:7.2,9.1/rA:24SO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000148636 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.142 0 1 AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2,3)/CRV:7.2,9.1/rA:24SO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10694.inp" -scrdir="/scratch/" chk=000148636-Freq.chk nprocshared=8 mem=21GB #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 000148636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000063 0.067627 0.021130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.345559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.8178118218 136 308 136 44 44 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2,3)/CRV:7.2,9.1/rA:24SO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.257328 0.000000 2.852809 2.245036 0.000000 3.476178 1.288684 1.392371 0.000000 3.937643 3.622636 1.508505 2.478324 0.000000 3.803798 4.604740 2.492443 3.611168 1.550858 0.000000 5.027555 3.973144 2.498761 2.687547 1.548110 2.528124 0.000000 4.875123 4.481238 2.488912 3.454760 1.553942 2.550128 2.534327 0.000000 1.915172 2.622751 1.463071 2.461335 2.618312 3.080759 3.898344 3.189747 0.000000 1.887149 4.991799 3.887458 4.907681 4.415520 3.666201 5.687517 5.166073 2.933634 0.000000 3.484361 4.477401 2.712473 3.591622 2.197555 1.103965 2.811418 3.513848 3.288841 3.443173 0.000000 4.887823 5.563807 3.446613 4.466427 2.179622 1.104450 2.714529 2.825048 4.136283 4.563869 1.793543 0.000000 3.513780 4.934300 2.815085 4.127015 2.214418 1.104024 3.505617 2.770997 2.861017 2.969628 1.795276 1.782085 0.000000 5.522263 3.794859 2.782847 2.565342 2.208806 3.504966 1.100953 2.783627 4.214598 6.414861 3.825519 3.738719 4.380279 0.000000 4.874666 3.862854 2.763025 2.680199 2.204487 2.787756 1.102632 3.508592 4.135800 5.633256 2.619765 3.060227 3.832107 1.779665 0.000000 5.871207 5.072691 3.444255 3.785919 2.164084 2.732213 1.105117 2.759408 4.746147 6.264721 3.147418 2.452139 3.725032 1.794180 1.794687 0.000000 4.612813 4.747581 2.764818 3.933280 2.219081 2.820286 3.514569 1.105510 2.920790 4.691103 3.814203 3.219992 2.588138 3.811872 4.384743 3.776263 0.000000 5.762538 5.484061 3.450329 4.369265 2.189151 2.787201 2.774203 1.104738 4.199491 5.824045 3.819248 2.611119 3.079768 3.120211 3.795932 2.539133 1.784470 0.000000 5.359233 4.303507 2.748860 3.344806 2.198940 3.513898 2.772116 1.103879 3.534522 5.934026 4.365119 3.821397 3.801465 2.565418 3.787511 3.117241 1.792591 1.791127 0.000000 2.487704 3.680264 2.111311 3.357752 2.701795 2.900616 4.194622 2.879194 1.098206 2.762538 3.373655 3.849004 2.348601 4.611327 4.605948 4.848316 2.280579 3.787765 3.418820 0.000000 2.429508 2.351832 2.092849 2.612946 3.404250 4.120089 4.546098 3.733394 1.101393 3.703919 4.344996 5.145292 3.914330 4.620227 4.819157 5.463739 3.426747 4.817520 3.783396 1.814016 0.000000 2.500199 5.403163 4.186685 5.327070 4.665404 4.017945 6.089721 5.089359 3.033694 1.102179 4.079317 4.859981 3.112180 6.756434 6.218600 6.622069 4.403122 5.742858 5.841662 2.531896 3.671236 0.000000 2.510420 5.262173 3.822607 4.920073 3.993744 2.932489 5.176892 4.832708 3.231772 1.100353 2.653055 3.699638 2.281433 6.035156 5.101698 5.610344 4.482059 5.326640 5.725114 2.981447 4.197940 1.813197 0.000000 2.423857 5.667446 4.841638 5.725994 5.433764 4.617968 6.619027 6.257545 3.881173 1.101924 4.230400 5.469390 3.974466 7.360856 6.444045 7.204393 5.791848 6.902630 7.015974 3.815283 4.536451 1.792377 1.796258 0.000000 C6H14N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.142 AuxInfo=1/0/N:6,7,8,10,9,5,4,3,2,1/E:(1,2,3)/CRV:7.2,9.1/rA:24SO1NN2CCCCCCHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4195039 0.8295494 0.6208837 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 20754 LenC2= 4091 LenP2D= 13876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.86D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -818.831155724037 -818.898393616465 -0.067237892427 -818.829527247101 0.068866369364 -818.663070579269 0.166456667832 -818.663079870976 -0.000009291707 -818.527204311041 0.135875559935 -818.874542349696 -0.347338038655 -818.824477913732 0.050064435964 -819.117402701304 -0.292924787572 -819.120138348649 -0.002735647344 -819.121502602770 -0.001364254121 -819.121512013797 -0.000009411028 -819.121516824805 -0.000004811008 -819.121516927209 -0.000000102404 -819.121516956083 -0.000000028873 -819.121516956950 -0.000000000867 -819.121516957035 -0.000000000085 -819.121516957026 0.000000000009 -819.121516957 18 8.160225455844e+02 -3.256997860159e+03 9.570359857959e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 2818572288 MDV= 2775097485 LenX= 2775097485 LenY= 2775078548 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691270. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.40D-15 1.33D-09 XBig12= 2.39D+02 1.10D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.40D-15 1.33D-09 XBig12= 1.74D+02 4.56D+00. 72 vectors produced by pass 2 Test12= 5.40D-15 1.33D-09 XBig12= 7.98D-01 8.64D-02. 72 vectors produced by pass 3 Test12= 5.40D-15 1.33D-09 XBig12= 3.24D-04 1.81D-03. 35 vectors produced by pass 4 Test12= 5.40D-15 1.33D-09 XBig12= 2.60D-08 1.57D-05. 3 vectors produced by pass 5 Test12= 5.40D-15 1.33D-09 XBig12= 1.02D-12 9.70D-08. 2 vectors produced by pass 6 Test12= 5.40D-15 1.33D-09 XBig12= 2.07D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 328 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.359 3.788 113.311 2.882 -1.602 78.538 178.517 -1.227 240.477 8.592 -10.157 128.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.600S 2017-07-22T22:25:19.000+02:00 -88.08159 -18.77070 -14.10155 -14.06565 -9.97417 -9.96727 -9.92275 -9.90495 -9.90466 -9.89395 -7.68173 -5.70548 -5.70057 -5.69018 -1.03383 -0.87815 -0.74787 -0.72509 -0.67329 -0.64065 -0.62915 -0.59317 -0.55996 -0.49030 -0.46037 -0.44580 -0.42668 -0.40392 -0.40185 -0.39194 -0.38420 -0.37745 -0.35974 -0.35790 -0.34421 -0.33697 -0.33554 -0.31452 -0.31418 -0.30820 -0.28402 -0.22509 -0.19801 -0.17763 -0.08921 0.00386 0.01105 0.05627 0.07442 0.08292 0.09460 0.10070 0.10359 0.11780 0.12915 0.13423 0.14545 0.15233 0.16086 0.16597 0.16910 0.17759 0.18509 0.19360 0.19773 0.21907 0.22469 0.23252 0.24800 0.25356 0.25809 0.27060 0.27876 0.30349 0.30956 0.33196 0.34068 0.36179 0.36985 0.38505 0.40057 0.40443 0.42698 0.44866 0.46614 0.48553 0.50378 0.53836 0.54621 0.59453 0.60155 0.62873 0.65224 0.68189 0.70817 0.74857 0.76702 0.80645 0.83611 0.86467 0.88781 0.93065 0.94362 0.96910 0.99319 1.02397 1.03993 1.04862 1.06254 1.08226 1.10497 1.13588 1.14143 1.15809 1.18290 1.20227 1.23071 1.27385 1.28286 1.30088 1.45039 1.66918 5.14359 5.14906 5.21134 7.34338 22.46119 22.51858 22.55471 22.61684 22.62608 22.63346 31.31699 31.45713 41.51219 191.57178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N C C C C C C H H H H H H H H H H H H H H 0.226841 -0.270197 -0.050996 0.068639 0.277605 -0.670732 -0.696016 -0.664602 -0.707048 -0.862597 0.240461 0.218469 0.207637 0.241573 0.235199 0.195856 0.205675 0.219270 0.235381 0.253819 0.319075 0.250889 0.263711 0.262089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N N C C C C C C 0.226841 -0.270197 -0.050996 0.068639 0.277605 -0.004165 -0.023388 -0.004276 -0.134154 -0.085908 0.00000 5.17248340e-01 -2.26801486e+00 5.86037248e-01 1.15359468e+02 3.78807820e+00 1.13311441e+02 2.88154822e+00 -1.60230983e+00 7.85379784e+01 -19.8398 -11.9557 -9.0309 -0.0016 -0.0001 0.0009 30.7144 38.4931 61.8328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0690 38.1623 61.6400 111.9976 149.0534 179.6811 196.1744 225.4171 256.3203 266.8921 291.2957 314.4780 325.0784 358.4736 384.5324 405.7333 460.7076 501.6764 567.2922 644.7182 665.1869 742.1452 817.5485 865.4912 915.6413 926.2042 951.9988 956.6477 969.1237 1008.7281 1024.1530 1056.0514 1104.9480 1204.6943 1228.4827 1247.3102 1273.0597 1304.3274 1330.0635 1340.7299 1377.5203 1382.9350 1405.2705 1411.3888 1447.2333 1452.6380 1459.8581 1461.0489 1467.8464 1477.2038 1480.6903 1495.9672 2983.2488 2989.7215 3001.2852 3002.6538 3048.5427 3077.9560 3087.9764 3092.1641 3095.0182 3100.2332 3117.7859 3118.8707 3126.4485 3140.0521 3.0156 4.5795 2.8150 4.5215 1.1875 1.0845 3.8526 3.7095 1.0467 3.6088 1.1292 2.7145 3.2926 2.1122 2.9082 3.1504 3.2140 4.6173 3.3924 6.1366 6.6603 2.7212 2.5628 3.6225 1.6936 1.5941 1.1999 1.1804 1.5704 1.6569 1.3949 1.7347 3.4030 2.0544 2.9923 2.3023 1.6130 1.4015 6.6774 1.1423 1.1953 1.2116 1.1727 1.1793 1.0550 1.0495 1.0507 1.0479 1.0487 1.0564 1.0556 1.0595 1.0352 1.0350 1.0370 1.0291 1.0571 1.0993 1.0991 1.1009 1.1003 1.0996 1.1035 1.0997 1.1037 1.1067 0.0016 0.0039 0.0063 0.0334 0.0155 0.0206 0.0874 0.1111 0.0405 0.1515 0.0565 0.1582 0.2050 0.1599 0.2534 0.3056 0.4019 0.6847 0.6432 1.5028 1.7363 0.8831 1.0092 1.5987 0.8366 0.8057 0.6407 0.6365 0.8690 0.9933 0.8620 1.1399 2.4479 1.7566 2.6607 2.1103 1.5402 1.4048 6.9599 1.2098 1.3364 1.3653 1.3644 1.3841 1.3019 1.3048 1.3194 1.3180 1.3313 1.3582 1.3635 1.3969 5.4284 5.4508 5.5034 5.4668 5.7885 6.1363 6.1750 6.2020 6.2101 6.2268 6.3201 6.3026 6.3564 6.4290 1.2589 1.4711 0.4874 0.3132 0.0933 0.4104 1.2872 0.8750 0.0507 5.8506 0.2856 1.2975 0.2468 1.3254 2.0253 1.2489 1.5698 5.1780 1.5616 5.0199 21.8406 2.6210 1.2148 68.6857 1.0691 3.0419 1.1403 6.9418 69.1662 19.4755 0.7751 6.3469 77.3203 56.4576 22.1654 33.0010 30.3652 21.3778 70.2378 2.0969 25.2035 14.0016 29.8572 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