Gaussian 09 GINC-KIMIK2034 CBGUSER 000175840 EM64L-G09RevD.01 21-Sep-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 211.17746099999988 0 1 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,4,3,1,2/E:(1,2,3,4)(6,7)(11,12)/CRV:8.1,10.4/rA:29SSP4OO1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s6;s7;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-765.inp" -scrdir="/scratch/" chk=000175840.chk nprocshared=4 mem=7500MB #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 000175840 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 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 3 7 4 5 12 8 9 13 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 2.1077 1.8037 2.1074 1.8039 1.6273 1.509 1.4166 1.524 1.5239 1.0953 1.5239 1.524 1.0954 1.0951 1.0915 1.097 1.0961 1.0958 1.0959 1.0967 1.0922 1.0956 1.0958 1.0959 1.0961 1.0919 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 1 1 1 2 2 4 3 1 1 1 8 8 9 2 2 2 10 10 11 6 6 6 15 15 16 6 6 6 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 4 4 4 27 27 28 1 2 3 3 3 3 3 3 4 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 11 11 11 11 11 11 12 12 12 12 12 12 6 7 2 4 5 4 5 5 12 8 9 13 9 13 13 10 11 14 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 105.2208 105.2614 109.5154 109.7134 108.6549 109.8856 108.7891 110.2571 120.3616 109.713 109.7161 108.3397 111.4109 109.0601 108.5368 109.7181 109.7144 108.334 111.4028 109.0721 108.5351 112.6838 111.8556 109.8638 109.775 106.8529 105.4381 111.8387 111.4143 110.4064 108.3428 107.442 107.1989 110.041 111.7966 112.7085 105.499 107.0792 109.3622 110.4114 111.4063 111.8398 107.1959 107.447 108.3429 111.7164 109.2332 108.6462 109.4191 108.9499 108.8268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 11 11 11 14 14 14 2 2 2 10 10 10 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 5 8 9 13 1 4 5 10 11 14 12 12 12 27 28 29 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 178.7068 -60.6069 60.0005 59.9966 -177.297 -58.9652 -178.6197 60.7987 -59.9966 60.003 -177.2983 -58.9729 -60.3724 60.0895 179.9959 35.2373 -85.9599 155.4562 50.3707 -73.8747 169.3902 -71.3261 164.4285 47.6934 168.8878 44.6424 -72.0927 -62.3421 59.0802 178.0786 59.3529 -179.2248 -60.2264 179.4482 -59.1294 59.869 167.7419 -75.3716 48.2995 46.0491 162.9355 -73.3934 -73.7377 43.1488 166.8199 178.0121 59.0193 -62.3983 -60.293 -179.2858 59.2966 59.8112 -59.1816 179.4008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 7021 NPrTT= 32685 LenC2= 6328 LenP2D= 19037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00307 0.00372 0.00431 0.00450 0.00464 0.00694 0.00850 0.00892 0.02497 0.03979 0.04159 0.04861 0.04902 0.05435 0.05470 0.05487 0.05545 0.05747 0.05798 0.05809 0.05820 0.07745 0.07884 0.10147 0.10364 0.10739 0.10969 0.12714 0.14951 0.15589 0.15920 0.15954 0.15988 0.16000 0.16001 0.16003 0.16013 0.16019 0.16039 0.16066 0.16146 0.16230 0.16377 0.16671 0.17222 0.18174 0.18801 0.19551 0.19954 0.21637 0.23910 0.24892 0.25684 0.25907 0.27961 0.29346 0.29882 0.30075 0.30292 0.31372 0.34035 0.34103 0.34118 0.34138 0.34147 0.34158 0.34178 0.34193 0.34244 0.34259 0.34281 0.34343 0.34497 0.34538 0.34599 0.34694 0.35141 0.44449 0.44675 0.69705 RFO step: Lambda=-1.77232164D-08. 1 2 3 0.00232520 0.00000247 0.00000000 0.00000114 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 R24 R25 R26 R27 R28 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D48 D49 D50 D51 D52 D53 D54 4.34198 3.66887 4.33703 3.67361 3.30899 3.01393 2.79041 2.90077 2.90606 2.08646 2.90179 2.90793 2.08720 2.08759 2.08554 2.09297 2.08845 2.08497 2.09100 2.09365 2.08506 2.08724 2.09118 2.08580 2.08838 2.08953 2.09064 2.07922 1.66481 1.70517 1.77333 1.87639 2.00902 1.82497 2.06860 1.89489 2.07180 1.92922 1.85034 1.82125 1.98758 1.92792 1.93877 1.92905 1.84256 1.83354 1.98370 1.93762 1.92918 1.93886 1.94641 1.90891 1.89756 1.88945 1.88090 1.94428 1.94968 1.90102 1.89545 1.88106 1.89037 1.90780 1.94910 1.93174 1.89075 1.88951 1.89354 1.90276 1.95491 1.93821 1.89112 1.88038 1.89443 1.93087 1.93614 1.82751 1.91747 1.92496 1.92540 2.61062 -1.76128 0.35239 1.33416 -2.78712 -0.73861 3.10708 1.15654 -0.95602 1.27027 -2.86080 -0.82099 -0.83928 1.03609 -3.02312 1.07987 -1.05275 -3.12963 1.05465 -1.06518 3.13928 -1.02602 3.13733 1.05861 3.06138 0.94155 -1.13717 -1.09694 1.02629 3.11369 1.02801 -3.13195 -1.04455 -3.06513 -0.94190 1.14550 -3.14133 -1.04938 1.06224 1.07387 -3.11736 -1.00574 -1.11387 0.97808 3.08970 3.13339 1.04066 -1.08064 -1.03277 -3.12550 1.03639 1.15947 -0.93327 -3.05456 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -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 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00008 0.00002 -0.00001 0.00004 0.00010 0.00004 -0.00002 0.00000 -0.00003 0.00006 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00025 0.00017 -0.00022 0.00004 0.00006 -0.00020 0.00014 -0.00008 0.00003 -0.00004 -0.00004 -0.00001 0.00004 0.00001 0.00024 -0.00025 0.00005 -0.00009 0.00000 0.00005 -0.00002 0.00001 -0.00008 -0.00005 0.00006 0.00007 -0.00003 -0.00002 0.00006 -0.00001 -0.00003 0.00003 -0.00010 0.00004 0.00000 0.00003 0.00008 -0.00005 0.00010 -0.00001 -0.00010 0.00002 -0.00004 0.00003 -0.00007 -0.00007 -0.00005 -0.00001 0.00009 0.00012 0.00099 0.00105 0.00109 -0.00009 -0.00010 -0.00013 0.00030 0.00046 0.00036 -0.00006 -0.00019 -0.00022 -0.00081 -0.00069 -0.00081 0.00041 0.00052 0.00045 0.00033 0.00039 0.00034 0.00036 0.00042 0.00037 0.00032 0.00039 0.00034 0.00051 0.00047 0.00053 0.00051 0.00047 0.00053 0.00056 0.00052 0.00058 0.00050 0.00049 0.00046 0.00070 0.00070 0.00067 0.00071 0.00070 0.00067 0.00073 0.00065 0.00069 0.00081 0.00073 0.00077 0.00078 0.00070 0.00074 0.00004 -0.00003 0.00001 -0.00012 -0.00009 0.00004 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00020 0.00003 0.00000 -0.00004 0.00003 0.00005 -0.00009 0.00004 0.00006 0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00005 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00005 0.00003 0.00003 0.00004 -0.00008 -0.00008 -0.00354 -0.00349 -0.00345 0.00092 0.00091 0.00093 -0.00017 -0.00015 -0.00018 -0.00038 -0.00037 -0.00036 -0.00010 -0.00009 -0.00014 0.00040 0.00029 0.00035 -0.00091 -0.00096 -0.00093 -0.00085 -0.00091 -0.00088 -0.00089 -0.00095 -0.00092 -0.00011 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00035 -0.00030 -0.00032 -0.00034 -0.00030 -0.00032 -0.00039 -0.00035 -0.00037 -0.00031 -0.00029 -0.00031 -0.00035 -0.00033 -0.00035 -0.00030 -0.00028 -0.00030 0.00000 0.00003 0.00009 -0.00010 -0.00010 0.00008 0.00011 -0.00001 0.00002 -0.00001 -0.00004 0.00010 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00021 0.00028 0.00017 -0.00026 0.00007 0.00011 -0.00029 0.00018 -0.00002 0.00005 -0.00010 -0.00002 0.00000 0.00001 0.00005 0.00019 -0.00024 0.00003 -0.00005 0.00002 0.00005 0.00001 -0.00003 -0.00005 0.00001 0.00001 0.00006 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00008 0.00002 0.00002 0.00006 0.00004 -0.00006 0.00005 -0.00003 -0.00007 0.00004 -0.00003 0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00004 -0.00255 -0.00245 -0.00236 0.00083 0.00080 0.00080 0.00013 0.00031 0.00017 -0.00044 -0.00055 -0.00058 -0.00091 -0.00078 -0.00095 0.00081 0.00081 0.00080 -0.00058 -0.00057 -0.00059 -0.00049 -0.00049 -0.00050 -0.00057 -0.00056 -0.00058 0.00039 0.00037 0.00041 0.00039 0.00037 0.00041 0.00045 0.00043 0.00046 0.00015 0.00019 0.00014 0.00036 0.00040 0.00035 0.00032 0.00036 0.00031 0.00042 0.00036 0.00038 0.00046 0.00040 0.00041 0.00049 0.00042 0.00044 4.34198 3.66890 4.33712 3.67351 3.30889 3.01401 2.79052 2.90076 2.90607 2.08645 2.90175 2.90803 2.08718 2.08759 2.08551 2.09296 2.08845 2.08496 2.09099 2.09362 2.08505 2.08724 2.09116 2.08578 2.08838 2.08950 2.09063 2.07920 1.66502 1.70546 1.77350 1.87613 2.00909 1.82508 2.06831 1.89507 2.07177 1.92927 1.85024 1.82123 1.98758 1.92794 1.93882 1.92924 1.84232 1.83358 1.98364 1.93763 1.92923 1.93887 1.94638 1.90885 1.89756 1.88946 1.88095 1.94428 1.94966 1.90106 1.89544 1.88103 1.89040 1.90772 1.94912 1.93176 1.89081 1.88955 1.89348 1.90281 1.95488 1.93814 1.89116 1.88036 1.89447 1.93085 1.93610 1.82748 1.91751 1.92497 1.92544 2.60807 -1.76373 0.35003 1.33500 -2.78631 -0.73781 3.10721 1.15685 -0.95585 1.26982 -2.86135 -0.82157 -0.84020 1.03531 -3.02408 1.08068 -1.05194 -3.12884 1.05407 -1.06576 3.13870 -1.02651 3.13684 1.05811 3.06082 0.94098 -1.13775 -1.09654 1.02666 3.11410 1.02840 -3.13158 -1.04414 -3.06468 -0.94148 1.14596 -3.14118 -1.04919 1.06238 1.07424 -3.11696 -1.00539 -1.11355 0.97844 3.09001 3.13381 1.04102 -1.08026 -1.03231 -3.12511 1.03681 1.15996 -0.93284 -3.05412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.007423 0.002325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.682401e-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 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 3 7 4 5 12 8 9 13 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 2.2977 1.9415 2.2951 1.944 1.751 1.5949 1.4766 1.535 1.5378 1.1041 1.5356 1.5388 1.1045 1.1047 1.1036 1.1076 1.1052 1.1033 1.1065 1.1079 1.1034 1.1045 1.1066 1.1038 1.1051 1.1057 1.1063 1.1003 -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 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 1 1 1 2 2 4 3 1 1 1 8 8 9 2 2 2 10 10 11 6 6 6 15 15 16 6 6 6 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 4 4 4 27 27 28 1 2 3 3 3 3 3 3 4 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 11 11 11 11 11 11 12 12 12 12 12 12 6 7 2 4 5 4 5 5 12 8 9 13 9 13 13 10 11 14 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 95.3866 97.6993 101.6046 107.5093 115.1083 104.563 118.5219 108.569 118.7051 110.5361 106.0167 104.3499 113.8797 110.4619 111.0834 110.5264 105.571 105.0543 113.6574 111.0172 110.5337 111.0885 111.5211 109.3723 108.7221 108.2573 107.7674 111.3989 111.7087 108.9206 108.601 107.7767 108.3104 109.3086 111.6751 110.6808 108.3321 108.2609 108.4921 109.02 112.0078 111.0514 108.3532 107.7381 108.543 110.6307 110.9328 104.7084 109.8632 110.2922 110.3173 -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|-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 D47 D48 D49 D50 D51 D52 D53 6 6 6 3 3 3 7 7 7 3 3 3 1 2 5 3 3 3 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 11 11 11 14 14 14 2 2 2 10 10 10 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 6 6 6 3 3 3 7 7 7 4 4 4 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 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= 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 0 0 0 0 0 211.17746099999988 AuxInfo=1/0/N:8,9,10,11,12,6,7,5,4,3,1,2/E:(1,2,3,4)(6,7)(11,12)/CRV:8.1,10.4/rA:29SSP4OO1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s6;s6;s7;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.442554 0.000000 2.107740 2.107362 0.000000 3.066722 3.069555 1.627337 0.000000 2.958783 2.960836 1.509004 2.574060 0.000000 1.803668 4.967839 3.113192 3.543571 3.460155 0.000000 4.968688 1.803900 3.113889 3.550290 3.463674 6.225032 0.000000 2.725811 5.343390 3.394052 3.070337 3.919253 1.523969 6.366428 0.000000 2.725797 6.153097 4.501818 4.979741 4.865520 1.523886 7.573214 2.517991 0.000000 5.323235 2.726057 3.395259 4.014543 3.038907 6.334255 1.523924 6.591766 7.725353 0.000000 6.154498 2.726030 4.502301 4.949881 4.903523 7.574450 1.523967 7.764207 8.842864 2.517900 0.000000 3.515983 3.517120 2.642990 1.416595 3.895117 4.114216 4.118628 3.412133 5.335434 4.971403 5.272857 0.000000 2.386686 5.150004 3.214978 3.794602 3.053198 1.095345 6.233981 2.147673 2.140869 6.076514 7.637463 4.669974 0.000000 5.167148 2.386824 3.215940 3.113060 3.709001 6.258184 1.095355 6.133441 7.664216 2.147795 2.140925 3.536762 6.330175 0.000000 2.870859 5.346773 3.648009 3.134893 4.520272 2.192909 6.451278 1.095075 2.894580 6.918577 7.751269 2.996980 3.074705 6.148833 0.000000 3.065762 5.009455 2.991270 2.372002 3.367179 2.180003 5.757680 1.091526 3.462849 5.891726 7.212321 2.982368 2.416739 5.430975 1.788693 0.000000 3.696834 6.421404 4.427518 4.026520 4.763471 2.159131 7.384348 1.096954 2.669073 7.519140 8.809152 4.343712 2.561576 7.114933 1.760403 1.741322 0.000000 2.960841 6.341160 4.862411 5.200730 5.506918 2.183227 7.850673 2.786843 1.096132 8.200219 9.042449 5.263505 3.069979 7.890847 2.734750 3.838316 2.974350 0.000000 2.925240 6.264694 4.803923 5.583317 5.032626 2.177737 7.761164 3.478563 1.095849 7.836663 8.960894 6.035056 2.488981 8.000796 3.884660 4.316786 3.698610 1.777196 0.000000 3.707599 7.073862 5.276613 5.586697 5.472187 2.165105 8.385778 2.771937 1.095855 8.437629 9.719557 5.984778 2.478713 8.414925 3.285536 3.692556 2.470683 1.767060 1.764077 0.000000 6.407616 3.695482 4.436981 4.861278 4.015791 7.363169 2.161166 7.539394 8.778561 1.096721 2.660250 5.763651 7.065793 2.575456 7.869091 6.766295 8.432497 9.265062 8.904952 9.456363 0.000000 5.009746 3.079621 3.009616 3.457664 2.380873 5.742849 2.179722 5.897875 7.193189 1.092167 3.459876 4.607083 5.395337 2.408385 6.331565 5.109815 6.748725 7.740074 7.385561 7.803472 1.742350 0.000000 5.278179 2.855209 3.618221 4.603902 3.086147 6.360114 2.193572 6.861898 7.648725 1.095597 2.912042 5.609535 6.031789 3.072884 7.250135 6.274788 7.788567 8.177235 7.606247 8.392119 1.763211 1.785100 0.000000 7.075807 3.707789 5.277335 5.544633 5.522683 8.387833 2.165177 8.480674 9.720281 2.772401 1.095774 5.898917 8.386743 2.478423 8.501785 7.828171 9.489831 9.957540 9.876639 10.548261 2.464592 3.683070 3.310364 0.000000 6.278446 2.924783 4.803774 5.105261 5.491138 7.781037 2.177737 7.893589 8.983960 3.478469 1.095885 5.129477 7.992607 2.489267 7.727423 7.416064 8.959943 9.051145 9.146778 9.900928 3.693447 4.314171 3.897620 1.764006 0.000000 6.329895 2.961527 4.862928 5.605588 5.135059 7.833263 2.183254 8.220528 9.019550 2.786281 1.096056 6.017512 7.845823 3.069970 8.259410 7.744724 9.274455 9.254754 9.004365 9.932073 2.955076 3.840173 2.756265 1.766990 1.777166 0.000000 2.964150 3.578676 2.767715 2.084177 4.181638 3.721685 4.597997 3.192882 4.736476 5.520531 5.662821 1.091947 4.476408 4.212937 2.561413 3.123628 4.167365 4.502392 5.406619 5.483163 6.409996 5.244888 5.999849 6.428404 5.427849 6.281651 0.000000 4.243034 3.304656 3.096424 2.054532 4.345380 5.092596 3.626346 4.494271 6.315520 4.708888 4.575040 1.092879 5.606758 2.927014 4.063309 4.023250 5.435059 6.215456 6.941638 7.022266 5.389606 4.532147 5.438834 5.142819 4.302805 5.415438 1.783330 0.000000 4.246399 4.584256 3.519881 2.047179 4.595172 4.449071 5.021579 3.395966 5.605844 5.781477 6.182108 1.092830 5.012163 4.306050 2.910999 2.913689 4.125606 5.496321 6.442975 6.093548 6.493849 5.295859 6.491966 6.703957 6.031603 6.992531 1.778106 1.777499 0.000000 1.3646817 0.3379026 0.3240671 -9.95757 -9.94454 -9.94381 -9.89959 -9.89818 -9.88961 -9.87425 -7.69655 -7.69560 -6.46124 -5.72011 -5.71913 -5.71355 -5.71268 -5.70523 -5.70424 -4.67713 -4.67622 -4.67604 -1.00297 -0.90528 -0.77482 -0.77093 -0.69562 -0.66323 -0.65899 -0.63492 -0.62520 -0.56110 -0.52551 -0.51116 -0.46849 -0.45360 -0.42902 -0.42365 -0.41473 -0.40497 -0.38817 -0.38310 -0.37410 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22.49516 22.50101 22.62037 22.62483 22.64156 22.64915 41.45625 41.55697 166.63522 191.62753 191.64759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09058 -88.08964 -76.48003 -18.80040 -18.71769 -9.95757 -9.94454 -9.94381 -9.89959 -9.89818 -9.88961 -9.87425 -7.69655 -7.69560 -6.46124 -5.72011 -5.71913 -5.71355 -5.71268 -5.70523 -5.70424 -4.67713 -4.67622 -4.67604 -1.00297 -0.90528 -0.77482 -0.77093 -0.69562 -0.66323 -0.65899 -0.63492 -0.62520 -0.56110 -0.52551 -0.51116 -0.46849 -0.45360 -0.42902 -0.42365 -0.41473 -0.40497 -0.38817 -0.38310 -0.37410 -0.35455 -0.35054 -0.34578 -0.33445 -0.32327 -0.32032 -0.31649 -0.31191 -0.30639 -0.29583 -0.27441 -0.25967 -0.25309 -0.22750 -0.21291 -0.20510 -0.07286 -0.01897 0.01092 0.04092 0.05710 0.06260 0.08443 0.09528 0.10247 0.10616 0.11058 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4.993751 3.144233 4.097265 3.247561 0.000000 5.152677 1.943991 3.200290 3.595825 3.682900 6.262240 0.000000 2.866450 5.761518 3.608871 3.924464 3.626666 1.535021 6.777173 0.000000 2.789592 6.062293 4.519268 5.539732 4.658571 1.537820 7.524276 2.575343 0.000000 5.651831 2.868875 3.617719 4.350215 3.431831 6.371325 1.535561 6.953177 7.614276 0.000000 6.287434 2.784426 4.576950 4.832749 5.204967 7.605851 1.538810 8.176546 8.782148 2.573368 0.000000 3.552407 3.592356 2.780345 1.476621 4.081898 4.770945 4.224831 4.576011 6.028204 5.323653 5.119594 0.000000 2.459869 4.766541 2.944043 4.164988 2.576638 1.104109 5.845365 2.181815 2.192150 5.710459 7.247753 5.108262 0.000000 5.169223 2.472730 3.073624 2.931233 3.591736 6.208983 1.104500 6.474597 7.582570 2.189617 2.186359 3.569004 5.877497 0.000000 3.057601 6.193406 4.172216 4.222480 4.509452 2.190196 7.329100 1.104708 2.840025 7.693096 8.643586 4.526877 3.103775 6.972544 0.000000 3.069323 5.346273 3.082198 3.094325 3.029988 2.194809 6.106067 1.103620 3.533374 6.298049 7.534745 3.921292 2.506720 5.679455 1.794719 0.000000 3.856263 6.684903 4.493409 4.842752 4.178824 2.170445 7.594976 1.107552 2.829180 7.601365 9.045639 5.600151 2.547589 7.297013 1.792672 1.786236 0.000000 2.987129 6.486028 5.009089 5.803038 5.404371 2.196918 8.050108 2.846589 1.105159 8.317488 9.239813 6.037837 3.114688 8.047661 2.665092 3.860136 3.200741 0.000000 2.951241 5.888184 4.701003 5.965177 4.869973 2.199406 7.448639 3.534057 1.103320 7.487144 8.618672 6.449087 2.521861 7.665728 3.855050 4.375925 3.833571 1.793481 0.000000 3.794627 6.951030 5.264251 6.243218 5.115772 2.166280 8.281426 2.816070 1.106509 8.223664 9.607669 6.854313 2.555109 8.313031 3.180368 3.822785 2.617817 1.786741 1.791301 0.000000 6.662426 3.858698 4.523127 4.986510 4.202754 7.302810 2.170366 7.757571 8.597817 1.107912 2.832320 5.963974 6.615868 2.546754 8.513104 7.013036 8.354719 9.312681 8.518251 9.156541 0.000000 5.145007 3.065178 3.070578 3.930975 2.492182 5.578978 2.197021 6.102425 6.861055 1.103364 3.533276 5.122593 4.840184 2.530840 6.923575 5.445477 6.663389 7.625074 6.810367 7.379059 1.792722 0.000000 5.903951 3.057464 4.146318 5.159111 3.970363 6.651352 2.185378 7.438056 7.741683 1.104520 2.821715 6.065188 5.940017 3.106337 8.196972 6.911458 8.070187 8.484773 7.458414 8.359427 1.792853 1.791773 0.000000 7.224721 3.792366 5.341997 5.437187 5.770921 8.425980 2.168506 8.900818 9.668887 2.809454 1.106603 5.799192 8.006197 2.555146 9.409234 8.174203 9.720460 10.165084 9.545173 10.442358 2.616073 3.825628 3.150735 0.000000 6.298337 2.955998 4.788602 4.796704 5.689237 7.795935 2.204351 8.302933 8.948104 3.535739 1.103757 4.758481 7.589059 2.516318 8.635844 7.673396 9.247714 9.280651 8.823915 9.841868 3.835477 4.381573 3.842627 1.792215 0.000000 6.513739 2.965109 5.015290 5.573494 5.604488 7.856255 2.193386 8.607407 8.904784 2.841960 1.105121 5.870542 7.452788 3.107444 9.102266 8.070785 9.463746 9.395513 8.604982 9.742076 3.209311 3.848334 2.642091 1.786347 1.793152 0.000000 3.025581 4.042457 3.043075 2.133922 4.398946 4.275460 5.044155 4.068256 5.366768 6.084306 5.951522 1.105729 4.830534 4.522454 3.809447 3.635512 5.136294 5.216887 5.837949 6.227897 6.827631 5.803138 6.725211 6.725628 5.572609 6.587737 0.000000 3.865138 3.052494 3.035570 2.138141 4.470221 5.371866 3.720284 5.428988 6.555752 5.025887 4.352673 1.106319 5.641703 3.194651 5.411253 4.841438 6.482918 6.579139 6.814898 7.465078 5.677203 5.048492 5.682781 5.097949 3.845427 5.069023 1.810488 0.000000 4.548650 4.523838 3.674854 2.053298 4.767193 5.567701 4.819521 5.113545 6.855602 5.914059 5.637738 1.100275 5.914349 3.978640 4.994986 4.349286 6.059259 6.823063 7.375325 7.607286 6.397654 5.722675 6.763481 6.162691 5.221694 6.507268 1.810276 1.811037 0.000000 1.0993369 0.3195779 0.3074197 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 32685 LenC2= 6269 LenP2D= 18594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1563.34135032314 -1562.60750363567 0.733846687469 -1563.58422119266 -0.976717556984 -1563.86497179734 -0.280750604687 -1563.88520702965 -0.020235232305 -1563.89677398359 -0.011566953943 -1563.89787030819 -0.001096324595 -1563.89801402142 -0.000143713233 -1563.89802605337 -0.000012031951 -1563.89803293602 -0.000006882652 -1563.89803465901 -0.000001722986 -1563.89834872698 -0.000314067973 -1563.89834903660 -0.000000309616 -1563.89834879802 0.000000238577 -1563.89834909431 -0.000000296286 -1563.89834909883 -0.000000004521 -1563.89834909899 -0.000000000162 -1563.89834909900 -0.000000000010 -1563.89834909901 -0.000000000012 -1563.89834910 19 1.560101179622e+03 -6.030201919865e+03 1.740486226511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 983040000 MDV= 856017859 LenX= 856017859 LenY= 855985734 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20928407e-01 1.46626921e+00 3.55255694e-01 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 16 16 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008370980 -0.012767781 0.077426047 -0.005449801 -0.004111619 0.079510379 -0.001685232 -0.014183602 0.005880219 0.002621701 0.036930093 -0.032890242 -0.002767282 -0.052569027 -0.077419561 0.020104471 0.008780884 -0.032662248 -0.020814906 0.004557911 -0.034175109 0.009982768 0.004955660 -0.012291670 -0.000088871 -0.005712530 0.010072537 -0.008485568 -0.000154466 -0.014090345 0.000203168 0.001540120 0.012005984 -0.002246063 0.025774688 0.010730115 -0.002728344 -0.003937214 -0.004225059 0.000793290 0.006401877 -0.002441196 -0.001126972 0.002526208 0.005565154 -0.007823269 0.002431631 -0.001612115 0.007191441 -0.000341025 -0.002530768 0.000249747 0.003618884 0.004882304 -0.000093473 -0.005175643 0.003395953 0.002157449 0.001263103 -0.006330190 -0.008486870 0.001846884 -0.001507800 0.008065831 -0.003425432 -0.001388846 0.002939340 -0.003425677 0.002714741 -0.002127424 0.001246146 -0.006373227 -0.000268752 0.003044984 0.005938946 0.000053422 -0.005459779 0.002201059 0.005502547 -0.000884226 0.009082323 -0.006710631 0.004521830 0.004768651 0.002667302 0.002707118 -0.004236036 0.079510379 0.018493371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.96312882894 -1563.96315021535 -0.000021386403 -1563.96315004316 0.000000172181 -1563.96315033481 -0.000000291648 -1563.96315035496 -0.000000020145 -1563.96315036369 -0.000000008735 -1563.96315036511 -0.000000001416 -1563.96315036523 -0.000000000118 -1563.96315036519 0.000000000037 -1563.96315037 9 1.558448900069e+03 -5.921974250101e+03 1.687641080009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 983040000 MDV= 856017859 LenX= 856017859 LenY= 855985734 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74113 1.22721 0.97936 1.00761 1.07816 0.90910 1.78964 1.80903 1.79411 0.21313 0.20992 0.21252 0.57159 0.82610 0.62795 0.47588 0.94067 0.62849 0.74114 1.22720 0.97946 1.00755 1.07962 0.90979 1.78857 1.80919 1.79488 0.21319 0.20998 0.21243 0.55945 0.82694 0.63754 0.42641 0.95449 0.65348 0.74240 1.22707 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0.21367 0.50760 0.27070 0.50702 0.26930 0.50916 0.25746 0.50773 0.26382 0.50904 0.24988 0.50920 0.25654 0.51103 0.24317 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 25 26 27 28 29 S S P O O C C C C C C C H H H H H H H H H H H H H H H H H -0.041600 -0.031314 0.761084 -0.462516 -0.596052 -0.352077 -0.338627 -0.619283 -0.648854 -0.624529 -0.648467 -0.487109 0.311584 0.281925 0.217871 0.259213 0.214451 0.222542 0.241533 0.222744 0.207851 0.281274 0.221697 0.223686 0.233383 0.228456 0.241087 0.234253 0.245797 0.00000 -1.36238928e-01 6.96219265e-01 4.76529572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3463 1.7696 1.2112 2.1722 -77.2770 -93.1398 -106.1292 -2.4795 -0.2261 2.7067 14.9050 -0.9578 -13.9472 -2.4795 -0.2261 2.7067 -12.0856 -9.4483 -44.4088 -3.5018 -20.9567 -25.2939 -5.2222 -7.9592 -5.7587 -1.3733 -3648.4228 -733.7330 -667.9513 -33.7797 2.2664 -14.0143 -5.5362 5.8864 -23.9755 -786.5638 -754.3950 -249.9046 -3.4839 -0.3171 -2.6344 0 -1563.9631504 9.605E-9 1.017E-5 11.0815219,-0.7121276,-10.3693943,-1.8434747,-0.1681314,2.0123885 C01 [X(C7H17O2P1S2)] -0.1362389 0.6962193 0.4765296 @ 0.000006080 0.000006596 0.000001961 0.000015556 0.000009400 -0.000015876 -0.000013978 0.000011144 0.000032236 -0.000047621 -0.000007358 0.000014603 0.000013572 -0.000010094 -0.000021305 0.000001131 -0.000001578 0.000002179 -0.000001483 0.000005734 0.000001314 -0.000004500 -0.000009964 0.000007979 0.000006084 -0.000003712 0.000007191 -0.000000004 -0.000003083 0.000003646 -0.000010530 0.000005883 -0.000009516 0.000030499 -0.000007135 -0.000027809 -0.000001282 -0.000000907 0.000007793 0.000003919 -0.000000131 -0.000002203 0.000001669 -0.000002479 -0.000002968 0.000006213 -0.000013519 -0.000002706 0.000004863 -0.000003969 0.000003965 -0.000002113 0.000002824 0.000003970 -0.000002332 0.000004154 0.000009253 -0.000001106 -0.000004657 0.000011174 -0.000000399 -0.000009104 0.000004132 -0.000001607 -0.000001782 0.000004279 -0.000000193 -0.000000521 0.000003520 0.000001821 0.000004979 -0.000002667 0.000001642 0.000005700 -0.000006278 -0.000001319 0.000006911 -0.000001616 -0.000002771 0.000003977 -0.000007343 -0.000003608 0.000009794 -0.000010254 0.000001793 0.000002899 -0.000008651 211.17746099999988 AuxInfo=1/0/N:8,9,6,1;10,11,7,2;12,5,4,3/E:2*(1,2);/CRV:2*4.1;2.1,4.2/rA:29S1S1P2OO1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s6;s7;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000175840 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H17O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.17746099999988 0 1 AuxInfo=1/0/N:8,9,6,1;10,11,7,2;12,5,4,3/E:2*(1,2);/CRV:2*4.1;2.1,4.2/rA:29S1S1P2OO1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s6;s7;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18173.inp" -scrdir="/scratch/" chk=000175840-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 000175840 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 32 32 31 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000229 0.000067 0.082694 0.031588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.279649e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.9210891106 178 392 178 61 61 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 29 29 29 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 0 0 0 0 0 211.17746099999988 AuxInfo=1/0/N:8,9,6,1;10,11,7,2;12,5,4,3/E:2*(1,2);/CRV:2*4.1;2.1,4.2/rA:29S1S1P2OO1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s6;s7;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559227 0.000000 2.297675 2.295055 0.000000 3.281214 3.217826 1.751041 0.000000 3.306509 3.362534 1.594904 2.718187 0.000000 1.941482 4.993752 3.144233 4.097265 3.247561 0.000000 5.152677 1.943991 3.200289 3.595825 3.682899 6.262240 0.000000 2.866450 5.761518 3.608872 3.924464 3.626667 1.535020 6.777173 0.000000 2.789592 6.062293 4.519268 5.539731 4.658572 1.537820 7.524275 2.575343 0.000000 5.651832 2.868876 3.617719 4.350215 3.431831 6.371326 1.535561 6.953178 7.614276 0.000000 6.287434 2.784426 4.576949 4.832749 5.204967 7.605851 1.538811 8.176547 8.782148 2.573369 0.000000 3.552407 3.592356 2.780346 1.476622 4.081898 4.770946 4.224831 4.576012 6.028204 5.323653 5.119594 0.000000 2.459870 4.766542 2.944044 4.164988 2.576638 1.104109 5.845365 2.181815 2.192150 5.710460 7.247754 5.108263 0.000000 5.169222 2.472730 3.073624 2.931233 3.591736 6.208984 1.104501 6.474598 7.582570 2.189618 2.186359 3.569004 5.877497 0.000000 3.057601 6.193406 4.172217 4.222480 4.509452 2.190195 7.329100 1.104707 2.840025 7.693096 8.643586 4.526877 3.103775 6.972543 0.000000 3.069323 5.346273 3.082199 3.094326 3.029989 2.194809 6.106067 1.103621 3.533374 6.298050 7.534746 3.921293 2.506720 5.679455 1.794718 0.000000 3.856263 6.684903 4.493410 4.842752 4.178824 2.170444 7.594975 1.107552 2.829179 7.601366 9.045640 5.600152 2.547588 7.297013 1.792672 1.786236 0.000000 2.987130 6.486029 5.009090 5.803039 5.404372 2.196919 8.050108 2.846588 1.105159 8.317489 9.239814 6.037838 3.114689 8.047662 2.665093 3.860137 3.200741 0.000000 2.951241 5.888184 4.701003 5.965177 4.869973 2.199406 7.448639 3.534057 1.103320 7.487144 8.618671 6.449087 2.521861 7.665728 3.855050 4.375925 3.833571 1.793482 0.000000 3.794628 6.951030 5.264251 6.243218 5.115772 2.166280 8.281426 2.816070 1.106509 8.223664 9.607669 6.854314 2.555109 8.313031 3.180368 3.822785 2.617816 1.786741 1.791301 0.000000 6.662426 3.858699 4.523128 4.986510 4.202755 7.302810 2.170366 7.757572 8.597818 1.107912 2.832320 5.963975 6.615869 2.546755 8.513105 7.013036 8.354719 9.312682 8.518251 9.156542 0.000000 5.145007 3.065178 3.070578 3.930975 2.492182 5.578978 2.197021 6.102425 6.861055 1.103365 3.533276 5.122593 4.840184 2.530840 6.923574 5.445476 6.663389 7.625074 6.810366 7.379059 1.792723 0.000000 5.903951 3.057464 4.146318 5.159111 3.970363 6.651352 2.185377 7.438057 7.741683 1.104520 2.821715 6.065188 5.940017 3.106337 8.196971 6.911458 8.070187 8.484774 7.458413 8.359427 1.792853 1.791773 0.000000 7.224721 3.792366 5.341996 5.437187 5.770921 8.425980 2.168506 8.900819 9.668887 2.809453 1.106603 5.799192 8.006198 2.555147 9.409233 8.174204 9.720460 10.165084 9.545172 10.442358 2.616073 3.825628 3.150735 0.000000 6.298337 2.955998 4.788601 4.796704 5.689237 7.795935 2.204352 8.302933 8.948104 3.535739 1.103757 4.758480 7.589060 2.516318 8.635844 7.673395 9.247714 9.280651 8.823915 9.841868 3.835477 4.381573 3.842626 1.792216 0.000000 6.513739 2.965109 5.015289 5.573494 5.604488 7.856256 2.193386 8.607408 8.904784 2.841960 1.105121 5.870542 7.452789 3.107444 9.102266 8.070786 9.463747 9.395513 8.604982 9.742076 3.209311 3.848334 2.642091 1.786346 1.793152 0.000000 3.025580 4.042457 3.043075 2.133922 4.398947 4.275460 5.044154 4.068256 5.366768 6.084306 5.951522 1.105730 4.830534 4.522454 3.809447 3.635512 5.136294 5.216887 5.837949 6.227897 6.827631 5.803137 6.725211 6.725628 5.572609 6.587737 0.000000 3.865138 3.052493 3.035569 2.138140 4.470221 5.371867 3.720284 5.428988 6.555752 5.025887 4.352673 1.106319 5.641703 3.194651 5.411253 4.841438 6.482918 6.579139 6.814898 7.465078 5.677203 5.048492 5.682781 5.097949 3.845426 5.069023 1.810488 0.000000 4.548650 4.523838 3.674855 2.053298 4.767194 5.567701 4.819521 5.113545 6.855601 5.914060 5.637738 1.100275 5.914349 3.978639 4.994985 4.349286 6.059259 6.823063 7.375325 7.607286 6.397655 5.722676 6.763481 6.162691 5.221694 6.507268 1.810277 1.811037 0.000000 C7H17O2PS2 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 0 0 0 0 0 211.17746099999988 AuxInfo=1/0/N:8,9,6,1;10,11,7,2;12,5,4,3/E:2*(1,2);/CRV:2*4.1;2.1,4.2/rA:29S1S1P2OO1CCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s2;s6;s6;s7;s7;s4;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0993369 0.3195778 0.3074197 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= 7021 NPrTT= 32685 LenC2= 6269 LenP2D= 18594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1563.41571572439 -1562.51920232469 0.896513399704 -1563.58884826794 -1.069645943246 -1563.93056158033 -0.341713312390 -1563.93803119029 -0.007469609969 -1563.95982544192 -0.021794251629 -1563.96263601667 -0.002810574748 -1563.96286721292 -0.000231196251 -1563.96287328656 -0.000006073632 -1563.96310330926 -0.000230022700 -1563.96310092003 0.000002389223 -1563.96310376029 -0.000002840263 -1563.96310376220 -0.000000001904 -1563.96310391275 -0.000000150551 -1563.96310391773 -0.000000004981 -1563.96310391806 -0.000000000326 -1563.96310391808 -0.000000000024 -1563.96310391810 -0.000000000016 -1563.96310392 18 1.558449091452e+03 -5.921974527469e+03 1.687641242989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.93D-15 1.11D-09 XBig12= 4.20D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.93D-15 1.11D-09 XBig12= 1.99D+02 3.02D+00. 87 vectors produced by pass 2 Test12= 7.93D-15 1.11D-09 XBig12= 1.08D+00 1.88D-01. 87 vectors produced by pass 3 Test12= 7.93D-15 1.11D-09 XBig12= 3.23D-04 1.34D-03. 44 vectors produced by pass 4 Test12= 7.93D-15 1.11D-09 XBig12= 2.30D-08 1.92D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.11D-09 XBig12= 1.94D-12 1.34D-07. 1 vectors produced by pass 6 Test12= 7.93D-15 1.11D-09 XBig12= 2.66D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.047 3.550 124.355 0.514 -2.288 126.725 369.736 6.195 220.109 1.907 -19.034 309.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.900S 2017-09-21T04:05:36.000+02:00 -88.09631 -88.09601 -76.48291 -18.79885 -18.75624 -9.95289 -9.95040 -9.94714 -9.90185 -9.89906 -9.89161 -9.88697 -7.69652 -7.69625 -6.45465 -5.71998 -5.71964 -5.71542 -5.71516 -5.70575 -5.70553 -4.67107 -4.67059 -4.67026 -0.95011 -0.88688 -0.74673 -0.74444 -0.66959 -0.63980 -0.63659 -0.62753 -0.62648 -0.54079 -0.51570 -0.50350 -0.44172 -0.42977 -0.41106 -0.40842 -0.40600 -0.39438 -0.38788 -0.38125 -0.37280 -0.34873 -0.34772 -0.34071 -0.33913 -0.31704 -0.31588 -0.31411 -0.31323 -0.30176 -0.28411 -0.28122 -0.25048 -0.24822 -0.23809 -0.22086 -0.21382 -0.11323 -0.04199 -0.03110 -0.01156 0.01034 0.03720 0.07699 0.09119 0.10159 0.10874 0.10999 0.11315 0.11696 0.12687 0.14569 0.14794 0.15602 0.15940 0.16433 0.17208 0.17290 0.17703 0.18249 0.18684 0.18976 0.19501 0.21055 0.21619 0.22666 0.23684 0.25495 0.26852 0.27120 0.27844 0.28225 0.29804 0.30628 0.31551 0.32242 0.33287 0.33392 0.34575 0.34629 0.35959 0.36079 0.41072 0.42671 0.44368 0.45647 0.46524 0.48938 0.53120 0.53480 0.56648 0.58514 0.60290 0.63007 0.63795 0.66009 0.68758 0.69777 0.71882 0.75230 0.77828 0.80444 0.84306 0.86444 0.87345 0.88928 0.89365 0.93439 0.94698 0.95738 0.97167 1.01552 1.04296 1.04583 1.06263 1.07612 1.08361 1.08602 1.10076 1.10798 1.11820 1.12201 1.14035 1.19089 1.22204 1.23324 1.24827 1.26493 1.44120 1.58694 4.63092 4.73377 4.78777 5.11638 5.13810 5.14411 5.15728 5.18864 5.29164 6.23312 7.35470 7.37955 22.47858 22.48206 22.48750 22.61915 22.62249 22.62855 22.63303 41.41936 41.48728 166.59222 191.58176 191.61145 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 25 26 27 28 29 S S P O O C C C C C C C H H H H H H H H H H H H H H H H H -0.041733 -0.031492 0.761472 -0.462621 -0.596053 -0.352019 -0.338663 -0.619171 -0.648882 -0.624494 -0.648483 -0.487223 0.311576 0.281927 0.217826 0.259211 0.214406 0.222526 0.241538 0.222748 0.207862 0.281263 0.221695 0.223697 0.233383 0.228468 0.241125 0.234284 0.245829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O C C C C C C C -0.041733 -0.031492 0.761472 -0.462621 -0.596053 -0.040443 -0.056736 0.072272 0.037930 0.086325 0.037065 0.234014 0.00000 1.39448274e-01 7.68128568e-01 -3.48392595e-01 2.24046985e+02 3.54975591e+00 1.24354725e+02 5.13536613e-01 -2.28809897e+00 1.26724641e+02 -22.8148 -14.2084 -4.6986 -0.0020 -0.0015 0.0004 10.0475 25.3951 33.6171 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6149 23.0869 33.1937 46.3019 61.8151 87.8827 110.4283 115.3572 129.9577 154.5865 193.8537 205.4074 210.5836 224.9870 232.8877 248.6392 255.1190 283.5649 317.4456 327.2553 334.5461 345.1168 392.9645 405.7017 421.0516 449.6794 546.4481 553.3961 611.5402 879.5512 883.9034 928.4089 931.4274 949.0351 950.8634 960.9480 1009.7992 1057.1269 1063.8715 1114.7660 1120.4219 1132.4647 1137.6228 1163.2081 1165.0830 1249.8533 1265.8891 1314.5527 1315.3712 1382.4008 1382.5291 1399.1483 1402.7260 1418.4041 1450.3161 1458.0438 1458.1759 1460.9841 1464.3529 1472.6452 1472.9109 1474.3630 1480.5751 1487.5484 2971.9205 2974.0001 2976.3761 2980.5823 2982.5194 3037.0756 3043.2546 3069.2165 3069.3070 3070.0004 3076.5719 3077.4582 3092.4719 3093.5691 3098.4075 3099.3497 3122.5270 3.8600 4.1548 2.7178 3.2766 4.4504 1.7234 2.7033 3.2323 3.3458 4.4684 3.4971 1.1490 1.1041 2.3514 1.6527 1.2726 2.3883 4.7504 2.9362 3.5294 3.7305 4.7627 3.3252 2.5591 5.0464 25.3302 3.6679 3.7651 10.3342 2.7397 2.7294 1.1530 1.1456 1.3955 1.4135 10.8827 14.8497 1.3501 1.3827 1.2489 1.2981 2.3894 2.3686 1.8735 1.8445 1.2181 1.1896 1.4132 1.4169 1.2027 1.2054 1.1997 1.1958 1.1179 1.0483 1.0469 1.0467 1.0456 1.0462 1.0468 1.0489 1.0474 1.0477 1.0460 1.0305 1.0373 1.0366 1.0357 1.0359 1.0873 1.0880 1.0976 1.1002 1.1019 1.0978 1.0974 1.1009 1.1009 1.1010 1.1002 1.1017 0.0001 0.0013 0.0018 0.0041 0.0100 0.0078 0.0194 0.0253 0.0333 0.0629 0.0774 0.0286 0.0288 0.0701 0.0528 0.0464 0.0916 0.2251 0.1743 0.2227 0.2460 0.3342 0.3025 0.2482 0.5271 3.0178 0.6453 0.6794 2.2771 1.2488 1.2564 0.5855 0.5856 0.7405 0.7530 5.9209 8.9215 0.8889 0.9220 0.9144 0.9601 1.8054 1.8061 1.4935 1.4752 1.1211 1.1232 1.4388 1.4444 1.3541 1.3575 1.3838 1.3862 1.3251 1.2991 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