Gaussian 09 GINC-KIMIK2024 CBGUSER 000202351 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.14999999999998 0 1 AuxInfo=1/0/N:8,5,6,7,9,10,4,3,2,1/E:(2,3,4)/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s2;s1s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24128.inp" -scrdir="/scratch/" chk=000202351.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202351 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 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 28 4 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 10 24 25 26 27 1.8125 1.3491 1.4564 1.437 1.5652 1.5401 1.5351 1.5391 1.5253 1.1108 1.093 1.0938 1.0989 1.0994 1.0936 1.0938 1.0958 1.095 1.094 1.0948 1.095 1.0982 1.5241 1.1037 1.1077 1.1083 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 2 2 2 10 10 24 1 1 1 9 9 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 9 5 6 7 6 7 7 3 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 99.6635 115.9685 108.0655 110.4304 108.9115 109.6899 109.379 110.3218 103.5547 108.4541 108.9951 114.8407 109.9519 110.6818 112.095 111.4436 110.2156 107.5816 107.6848 107.6294 110.211 111.6724 111.9292 107.8169 107.3603 107.6555 110.6991 111.8122 111.9693 107.0622 107.2491 107.8029 111.6019 111.8895 110.6526 107.6968 107.0241 107.7565 109.5195 110.8262 101.5353 112.5876 112.4801 109.3659 109.6943 107.2944 111.8306 111.3698 110.8691 105.6817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 28 28 28 9 9 9 4 4 4 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 24 24 24 25 25 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 9 26 27 3 8 11 10 24 25 2 8 11 2 8 11 2 8 11 12 13 14 12 13 14 12 13 14 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 1 26 27 1 26 27 1 26 27 73.7963 -165.0859 -49.6382 158.1768 -79.4107 41.1625 -81.0859 43.7237 159.8103 -60.5014 -178.5628 55.8396 59.4783 -58.5831 175.8193 -179.2317 62.7069 -62.8907 -63.0532 176.3029 56.8719 176.5027 55.8589 -63.5722 55.3792 -65.2646 175.3043 -52.3647 -172.1764 67.0395 66.6327 -53.1789 -173.963 -172.8138 67.3745 -53.4096 177.0065 -63.7142 57.3873 59.1024 178.3817 -60.5169 -61.6372 57.6421 178.7436 72.8502 -166.3901 -46.2125 -171.8883 -51.1286 69.049 -46.6709 74.0888 -165.7336 -175.0939 66.2781 -51.0962 61.1246 -57.5034 -174.8777 -62.9887 178.3833 61.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4786 LenP2D= 16184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00248 0.00253 0.00270 0.00309 0.00449 0.00552 0.00640 0.01091 0.04253 0.04336 0.04627 0.04827 0.04931 0.05031 0.05288 0.05303 0.05423 0.05457 0.05493 0.05533 0.05553 0.05616 0.05657 0.05679 0.06181 0.08341 0.10959 0.11674 0.13641 0.13822 0.14333 0.14838 0.15133 0.15707 0.15965 0.16000 0.16000 0.16000 0.16000 0.16004 0.16025 0.16036 0.16079 0.16366 0.16607 0.18630 0.20249 0.20601 0.21129 0.22823 0.25668 0.26568 0.28589 0.28852 0.29343 0.29473 0.30107 0.31146 0.32523 0.32824 0.32892 0.33236 0.33466 0.33813 0.33910 0.34081 0.34196 0.34247 0.34284 0.34364 0.34379 0.34413 0.34467 0.34611 0.34724 0.37943 0.42315 RFO step: Lambda=-6.15167339D-08. 1 2 3 0.00171264 0.00000257 0.00000000 0.00000218 0.00000003 0.00000003 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 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 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.58918 2.61968 2.81467 2.77339 2.95585 2.93437 2.93082 2.93426 2.91017 2.10695 2.09368 2.08971 2.08475 2.08518 2.09028 2.08923 2.08969 2.08780 2.09299 2.08913 2.08710 2.08486 2.90649 2.09649 2.08896 2.08351 2.08101 1.67618 2.00193 1.89291 1.93654 1.90876 1.90599 1.89955 1.91953 1.86645 1.90044 1.89821 2.02045 1.87248 1.90265 1.93927 1.92790 1.93042 1.87979 1.89087 1.89406 1.92851 1.92022 1.95244 1.89517 1.88859 1.87721 1.91709 1.95397 1.94590 1.87698 1.87825 1.88875 1.92600 1.94611 1.93483 1.87531 1.88012 1.89924 1.93391 1.95204 1.84397 1.91927 1.92430 1.88854 1.95302 1.82317 1.90236 1.94545 1.93979 1.89566 1.15635 -3.01972 -0.99624 2.61954 -1.46867 0.60261 -1.53740 0.61080 2.66168 -1.09069 3.07164 0.94336 1.00274 -1.11811 3.03679 3.12325 1.00240 -1.12588 -1.06859 3.12943 1.03215 3.10220 1.01704 -1.08025 1.00648 -1.07868 3.10722 -0.98006 -3.07254 1.12528 1.10555 -0.98692 -3.07229 -3.09425 1.09647 -0.98890 3.02029 -1.17891 0.93987 0.95518 3.03917 -1.12524 -1.13213 0.95185 3.07063 0.98863 3.07136 -1.09286 3.09119 -1.10927 1.00970 -1.07987 1.00286 3.12183 3.13067 1.09618 -1.02121 0.96365 -1.07085 3.09494 -1.11737 3.13132 1.01393 0.00003 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00041 0.00019 0.00000 0.00007 -0.00005 0.00000 0.00006 -0.00001 0.00002 0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00003 0.00003 0.00010 -0.00016 0.00006 0.00002 0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00008 0.00003 -0.00007 -0.00007 0.00001 -0.00009 -0.00010 0.00012 -0.00003 0.00005 0.00005 0.00002 0.00007 -0.00015 0.00001 0.00009 -0.00003 -0.00007 0.00005 -0.00005 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00019 -0.00002 0.00010 0.00011 -0.00038 0.00014 0.00014 0.00007 0.00002 0.00001 0.00021 0.00003 0.00004 -0.00022 -0.00013 0.00008 -0.00070 -0.00084 -0.00071 0.00009 0.00008 0.00015 -0.00101 -0.00109 -0.00092 0.00033 0.00025 0.00034 0.00036 0.00028 0.00037 0.00034 0.00026 0.00035 0.00064 0.00079 0.00072 0.00059 0.00074 0.00067 0.00067 0.00083 0.00076 -0.00012 -0.00019 -0.00010 -0.00004 -0.00011 -0.00002 -0.00013 -0.00020 -0.00011 -0.00046 -0.00047 -0.00041 -0.00052 -0.00052 -0.00047 -0.00045 -0.00045 -0.00040 0.00067 0.00065 0.00066 0.00071 0.00069 0.00070 0.00058 0.00056 0.00057 0.00014 0.00011 0.00025 0.00017 0.00015 0.00028 0.00010 0.00007 0.00021 0.00027 0.00000 0.00003 0.00005 -0.00014 0.00012 0.00008 0.00006 0.00002 0.00002 0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00005 -0.00007 -0.00026 -0.00021 0.00008 0.00002 0.00002 -0.00004 -0.00007 -0.00001 -0.00005 -0.00012 -0.00013 0.00009 0.00011 0.00009 0.00003 -0.00005 0.00000 -0.00001 -0.00009 0.00012 -0.00006 -0.00013 0.00008 0.00002 0.00009 0.00000 0.00001 -0.00005 0.00002 0.00005 0.00000 -0.00003 0.00004 -0.00017 0.00002 0.00000 0.00003 0.00009 -0.00029 -0.00014 0.00006 0.00015 0.00016 0.00007 0.00010 -0.00018 0.00004 -0.00018 0.00002 0.00021 0.00024 -0.00003 0.00013 0.00011 0.00011 0.00008 -0.00235 -0.00246 -0.00241 -0.00012 0.00002 -0.00025 -0.00010 0.00003 -0.00023 -0.00009 0.00005 -0.00022 -0.00039 -0.00037 -0.00049 -0.00045 -0.00042 -0.00054 -0.00037 -0.00034 -0.00046 0.00000 0.00009 0.00013 0.00009 0.00018 0.00022 -0.00003 0.00006 0.00010 -0.00003 0.00000 -0.00006 -0.00010 -0.00007 -0.00012 0.00000 0.00003 -0.00002 -0.00036 -0.00045 -0.00044 -0.00046 -0.00054 -0.00053 -0.00019 -0.00027 -0.00026 -0.00064 -0.00036 -0.00051 -0.00037 -0.00009 -0.00024 -0.00065 -0.00037 -0.00052 -0.00014 0.00019 0.00004 0.00012 -0.00019 0.00011 0.00014 0.00004 0.00004 0.00005 0.00004 0.00001 -0.00008 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00005 0.00002 -0.00002 -0.00004 -0.00015 -0.00036 0.00014 0.00005 0.00004 -0.00005 -0.00012 -0.00005 -0.00003 -0.00004 -0.00010 0.00002 0.00004 0.00010 -0.00006 -0.00014 0.00012 -0.00004 -0.00004 0.00017 -0.00004 -0.00007 -0.00007 0.00003 0.00018 -0.00003 -0.00006 0.00000 -0.00003 0.00005 0.00003 0.00001 0.00004 -0.00017 -0.00017 -0.00002 0.00013 0.00020 -0.00067 0.00000 0.00020 0.00023 0.00018 0.00008 0.00031 -0.00016 0.00008 -0.00040 -0.00011 0.00029 -0.00046 -0.00087 -0.00058 0.00021 0.00019 0.00023 -0.00336 -0.00355 -0.00333 0.00021 0.00027 0.00009 0.00026 0.00032 0.00014 0.00025 0.00031 0.00013 0.00024 0.00043 0.00023 0.00014 0.00032 0.00013 0.00030 0.00049 0.00029 -0.00012 -0.00009 0.00003 0.00004 0.00007 0.00020 -0.00016 -0.00014 -0.00001 -0.00049 -0.00047 -0.00047 -0.00062 -0.00059 -0.00059 -0.00045 -0.00042 -0.00043 0.00030 0.00020 0.00022 0.00025 0.00015 0.00017 0.00039 0.00029 0.00031 -0.00050 -0.00025 -0.00027 -0.00020 0.00006 0.00004 -0.00055 -0.00029 -0.00031 3.58904 2.61987 2.81471 2.77352 2.95566 2.93449 2.93096 2.93430 2.91022 2.10700 2.09372 2.08972 2.08466 2.08515 2.09030 2.08924 2.08969 2.08779 2.09300 2.08912 2.08708 2.08483 2.90651 2.09644 2.08898 2.08350 2.08097 1.67602 2.00157 1.89305 1.93659 1.90880 1.90594 1.89943 1.91947 1.86642 1.90040 1.89811 2.02047 1.87252 1.90275 1.93921 1.92775 1.93053 1.87975 1.89083 1.89423 1.92846 1.92015 1.95237 1.89520 1.88877 1.87718 1.91704 1.95397 1.94587 1.87703 1.87828 1.88876 1.92605 1.94594 1.93466 1.87529 1.88025 1.89944 1.93324 1.95204 1.84417 1.91950 1.92448 1.88862 1.95333 1.82301 1.90244 1.94506 1.93968 1.89595 1.15589 -3.02058 -0.99681 2.61975 -1.46849 0.60284 -1.54076 0.60725 2.65835 -1.09049 3.07191 0.94345 1.00300 -1.11779 3.03693 3.12349 1.00270 -1.12575 -1.06834 3.12986 1.03239 3.10233 1.01736 -1.08012 1.00678 -1.07820 3.10751 -0.98019 -3.07263 1.12532 1.10560 -0.98685 -3.07208 -3.09441 1.09633 -0.98891 3.01980 -1.17938 0.93940 0.95457 3.03858 -1.12583 -1.13258 0.95143 3.07020 0.98893 3.07156 -1.09264 3.09144 -1.10912 1.00987 -1.07947 1.00315 3.12214 3.13017 1.09593 -1.02148 0.96345 -1.07079 3.09498 -1.11792 3.13103 1.01362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.007623 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937541e-07 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 28 4 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 10 24 25 26 27 1.8993 1.3863 1.4895 1.4676 1.5642 1.5528 1.5509 1.5527 1.54 1.1149 1.1079 1.1058 1.1032 1.1034 1.1061 1.1056 1.1058 1.1048 1.1076 1.1055 1.1044 1.1033 1.538 1.1094 1.1054 1.1025 1.1012 -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 10 4 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 2 2 2 10 10 24 1 1 1 9 9 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 9 5 6 7 6 7 7 3 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 96.0378 114.7019 108.4557 110.9556 109.3639 109.2053 108.8359 109.9808 106.9397 108.8871 108.7594 115.7633 107.2855 109.0137 111.1121 110.4604 110.6047 107.7038 108.3386 108.5218 110.4952 110.0203 111.8666 108.5852 108.2082 107.5563 109.8414 111.9542 111.4916 107.5433 107.6158 108.2172 110.3518 111.5039 110.8575 107.4472 107.7227 108.8183 110.8051 111.8438 105.6516 109.9661 110.2543 108.2053 111.8998 104.4598 108.9971 111.4663 111.142 108.6131 -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 = -0.0001|-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 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 D55 D56 D57 D58 D59 D60 D61 D62 28 28 28 9 9 9 4 4 4 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 24 24 24 25 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 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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|-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 0 144.14999999999998 AuxInfo=1/0/N:8,5,6,7,9,10,4,3,2,1/E:(2,3,4)/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s2;s1s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.023736 0.000000 5.962465 2.374693 0.000000 4.784287 1.456362 1.565153 0.000000 5.702430 2.791172 1.540100 2.513289 0.000000 6.793705 2.823165 1.535122 2.546315 2.514294 0.000000 7.029457 3.745975 1.539072 2.525851 2.512702 2.523174 0.000000 5.518135 2.419475 2.604238 1.525298 3.913197 3.070329 3.082741 0.000000 2.733125 1.436971 3.694326 2.453286 3.918325 4.253694 4.929034 3.109998 0.000000 1.812488 2.418968 4.181059 3.141934 3.906433 5.065631 5.304309 4.157980 1.524125 0.000000 4.349509 2.099523 2.206835 1.110809 2.717022 3.508060 2.791588 2.181106 2.591822 2.783310 0.000000 5.448483 3.248936 2.198374 2.794796 1.092983 3.482804 2.742954 4.236723 4.096379 3.734737 2.541107 0.000000 6.702720 3.757949 2.190926 3.486643 1.093845 2.740768 2.813064 4.767138 4.946253 4.927455 3.753082 1.764476 0.000000 5.090743 2.387171 2.179237 2.717580 1.098883 2.786563 3.473175 4.155571 3.384124 3.344913 2.999656 1.769709 1.769779 0.000000 6.316172 2.403864 2.175176 2.724982 2.811393 1.099393 3.478777 3.298684 3.757515 4.678539 3.738471 3.823523 3.149314 2.635881 0.000000 7.628637 3.763615 2.189163 3.509162 2.722181 1.093572 2.847004 4.115221 5.196539 5.865750 4.358242 3.733894 2.492080 3.080009 1.772087 0.000000 7.330785 3.328647 2.192510 2.866969 3.481715 1.093780 2.740027 2.812680 4.674162 5.679643 3.885411 4.347637 3.735173 3.814147 1.767093 1.765732 0.000000 7.889511 4.548934 2.182170 3.492497 2.751934 2.787555 1.095835 4.100075 5.813777 6.120747 3.782517 3.053740 2.606051 3.781729 3.818885 2.672207 3.078053 0.000000 7.501954 4.110965 2.195464 2.812624 3.483318 2.772194 1.094972 2.782314 5.255313 5.851976 3.207828 3.773199 3.809855 4.337509 3.753204 3.207973 2.536882 1.761802 0.000000 6.798989 4.072843 2.196702 2.762717 2.781690 3.489990 1.094034 3.413070 5.037683 5.159809 2.574553 2.562263 3.198844 3.770615 4.336460 3.849577 3.760347 1.763168 1.768727 0.000000 5.064783 2.797225 3.550093 2.180560 4.691641 4.104711 4.013837 1.094847 2.957683 4.002823 2.459672 4.864092 5.639030 4.822207 4.186705 5.169421 3.866377 5.076426 3.717172 4.136244 0.000000 6.418597 3.376830 2.819905 2.184227 4.245089 3.338461 2.714316 1.094978 4.139374 5.037719 2.634939 4.495740 4.973244 4.728639 3.864021 4.248962 2.895489 3.706337 2.101201 3.008675 1.768194 0.000000 5.983924 2.575629 2.938573 2.171203 4.291102 2.825271 3.604733 1.098182 3.370507 4.656260 3.085236 4.839872 5.038747 4.398767 2.869493 3.878473 2.354657 4.479523 3.220241 4.182415 1.763157 1.771562 0.000000 2.969648 2.100209 4.111215 2.629225 4.623018 4.707003 5.127908 2.774095 1.103730 2.198511 2.676379 4.727689 5.680809 4.276102 4.336815 5.737953 4.905015 6.119363 5.261222 5.170722 2.257375 3.772090 3.122778 0.000000 2.986474 1.982065 4.350989 3.291256 4.522130 4.580262 5.716071 3.811780 1.107734 2.200259 3.629333 4.861600 5.452578 3.796976 3.845958 5.476140 4.993919 6.528538 6.017098 5.959108 3.685782 4.894287 3.775596 1.804481 0.000000 2.389128 2.752085 3.957084 2.934614 3.694858 5.114799 4.814213 3.996224 2.186884 1.108343 2.214048 3.260604 4.737011 3.427390 4.963289 5.894614 5.703069 5.656605 5.390251 4.467926 3.846135 4.696518 4.720590 2.550529 3.123274 0.000000 2.449517 2.626111 4.144582 3.485206 3.505393 4.948917 5.370127 4.729975 2.178996 1.106254 3.243606 3.384649 4.402303 2.754640 4.502739 5.589955 5.731643 6.030393 6.066935 5.291891 4.788346 5.585773 5.137651 3.113040 2.564067 1.764948 0.000000 1.349085 4.284131 6.410886 5.358376 6.069650 6.997023 7.662269 6.113471 3.046053 2.434348 5.155269 5.997811 6.988449 5.260094 6.333493 7.777440 7.580144 8.454035 8.156019 7.586309 5.753121 7.110662 6.369669 3.513130 2.802217 3.349338 2.656773 0.000000 2.1738765 0.4778951 0.4503103 -9.90584 -9.87933 -9.87501 -9.86720 -9.86566 -7.68096 -5.70429 -5.69877 -5.68925 -0.94128 -0.75199 -0.73354 -0.67093 -0.63286 -0.61097 -0.60870 -0.57470 -0.53261 -0.47751 -0.45032 -0.43407 -0.40872 -0.40012 -0.39172 -0.37886 -0.37357 -0.35603 -0.34341 -0.33984 -0.32856 -0.32433 -0.31752 -0.30797 -0.29168 -0.28468 -0.27609 -0.27025 -0.24936 -0.21046 -0.19435 0.01810 0.02883 0.07313 0.08644 0.09508 0.10308 0.11031 0.11626 0.12723 0.13234 0.13547 0.13950 0.14892 0.16083 0.16960 0.17491 0.17694 0.18243 0.18985 0.19113 0.20382 0.20944 0.21875 0.22899 0.23424 0.24719 0.25626 0.26270 0.28089 0.28311 0.30173 0.30317 0.30932 0.33107 0.33501 0.36428 0.37336 0.38190 0.39359 0.39900 0.41501 0.42072 0.43612 0.45229 0.47357 0.49163 0.50092 0.52145 0.53445 0.56476 0.57090 0.58770 0.60316 0.63751 0.68542 0.75825 0.83995 0.86608 0.86900 0.89787 0.91617 0.93650 0.95802 0.98148 0.99349 1.01392 1.05093 1.05588 1.07212 1.08579 1.10645 1.12483 1.12855 1.15221 1.17010 1.19180 1.22173 1.23697 1.27819 1.29015 1.31333 1.31749 1.36651 1.40654 1.75234 5.11787 5.14832 5.16752 7.34693 22.46274 22.51022 22.60932 22.62069 22.65528 22.66214 22.66893 22.69840 41.56198 191.57966 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 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 -88.07672 -18.75171 -9.94388 -9.94358 -9.92609 -9.90584 -9.87933 -9.87501 -9.86720 -9.86566 -7.68096 -5.70429 -5.69877 -5.68925 -0.94128 -0.75199 -0.73354 -0.67093 -0.63286 -0.61097 -0.60870 -0.57470 -0.53261 -0.47751 -0.45032 -0.43407 -0.40872 -0.40012 -0.39172 -0.37886 -0.37357 -0.35603 -0.34341 -0.33984 -0.32856 -0.32433 -0.31752 -0.30797 -0.29168 -0.28468 -0.27609 -0.27025 -0.24936 -0.21046 -0.19435 0.01810 0.02883 0.07313 0.08644 0.09508 0.10308 0.11031 0.11626 0.12723 0.13234 0.13547 0.13950 0.14892 0.16083 0.16960 0.17491 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5.679159 4.977471 2.190909 1.101225 3.584193 3.696148 4.625853 2.908174 4.509142 5.717839 5.823920 6.279403 6.395980 5.667986 4.947906 5.801553 5.460846 3.104317 2.525326 1.789795 0.000000 1.386275 4.363310 6.545773 5.441192 6.258554 7.168599 7.785724 6.171098 3.034904 2.466381 5.216161 6.135999 7.234480 5.510096 6.542773 8.015371 7.695548 8.573806 8.299702 7.670328 5.650399 7.042048 6.664929 3.384022 2.744880 3.368456 2.683605 0.000000 2.0623458 0.4604645 0.4326485 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= 140 140 140 140 140 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 24134 LenC2= 4769 LenP2D= 16058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -788.012302656129 -788.089641684552 -0.077339028423 -788.281515611731 -0.191873927180 -788.283609171272 -0.002093559540 -788.292167255388 -0.008558084116 -788.292371510782 -0.000204255394 -788.292378955268 -0.000007444486 -788.292405123662 -0.000026168394 -788.292405330133 -0.000000206470 -788.292405356005 -0.000000025872 -788.292405422966 -0.000000066961 -788.292405424041 -0.000000001075 -788.292405424152 -0.000000000111 -788.292405424151 0.000000000001 -788.292405424 14 7.856590594393e+02 -3.187303516325e+03 9.467289199532e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28430173e-01 -6.27059530e-02 -7.89859332e-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 25 26 27 28 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023520471 -0.000964187 0.031040974 -0.004783416 0.000995366 -0.012574648 -0.000630740 0.001193331 0.010220225 -0.007330375 0.002221409 -0.007881123 0.004146830 -0.000242760 -0.005640683 0.005629988 -0.003433859 -0.004214446 -0.002581639 0.000285200 -0.001897122 -0.003315022 -0.004874213 0.001690188 -0.002471664 -0.001644271 -0.012047229 -0.016477393 0.007591587 -0.005669256 -0.004230356 0.001985702 0.002330811 0.001423350 0.002998667 0.009156291 -0.006677458 0.003819941 -0.002943981 0.002107422 -0.000247388 -0.001788219 0.002455747 0.000360013 -0.001692442 -0.005389933 0.005890290 -0.001819524 -0.004472023 -0.006378382 0.001243511 -0.004093599 0.004298870 -0.003166322 -0.003367019 -0.005584840 0.000465249 0.002990120 0.003008247 0.007603121 0.004410295 -0.003044257 0.004473959 -0.003813331 -0.001015399 0.004701869 -0.000384365 0.000271423 -0.003932036 0.005535916 -0.001393237 0.003642151 0.007867505 -0.000117399 0.006298285 0.004108035 -0.002948612 -0.000701118 0.001506852 -0.003435278 -0.000691437 0.004315801 0.000404034 -0.016207050 0.031040974 0.006611337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.302531442492 -788.302537688561 -0.000006246069 -788.302537719488 -0.000000030927 -788.302537748543 -0.000000029055 -788.302537755214 -0.000000006670 -788.302537755719 -0.000000000506 -788.302537755721 -0.000000000002 -788.302537755714 0.000000000007 -788.302537756 8 7.851021366408e+02 -3.163569793341e+03 9.351910979710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 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 -88.081138 -18.758204 -9.948443 -9.947667 -9.929897 -9.911585 -9.883998 -9.881933 -9.874615 -9.871924 -7.682910 -5.706187 -5.701632 -5.691328 -0.926040 -0.744968 -0.721923 -0.666930 -0.630332 -0.609825 -0.607802 -0.569355 -0.536149 -0.474855 -0.442637 -0.431986 -0.405831 -0.396580 -0.385761 -0.374902 -0.364292 -0.354983 -0.343298 -0.336315 -0.330218 -0.325708 -0.316102 -0.310244 -0.296853 -0.285430 -0.277305 -0.273070 -0.253098 -0.211038 -0.198013 -0.001402 0.013431 0.070802 0.079194 0.087784 0.101379 0.107491 0.113426 0.118811 0.131008 0.134057 0.135823 0.142305 0.156340 0.165725 0.168143 0.174625 0.178123 0.185902 0.186936 0.194696 0.206802 0.210648 0.218332 0.227036 0.239603 0.250406 0.256718 0.280433 0.281403 0.294941 0.298333 0.305206 0.322083 0.333388 0.356848 0.362014 0.373578 0.387245 0.394679 0.401457 0.412000 0.438040 0.445024 0.481207 0.491684 0.494509 0.520164 0.526833 0.553217 0.569699 0.581770 0.587533 0.628463 0.673799 0.746685 0.822171 0.854321 0.871604 0.901745 0.912742 0.928962 0.952019 0.967881 0.977179 1.004961 1.041988 1.050134 1.057511 1.076234 1.095715 1.112290 1.125160 1.139627 1.161882 1.184786 1.204212 1.234806 1.235967 1.252165 1.299127 1.307846 1.349607 1.427048 1.724146 5.114319 5.143415 5.148914 7.316618 22.456344 22.499366 22.599939 22.613583 22.648876 22.652400 22.662627 22.685651 41.544595 191.540308 121.096314 29.118059 15.959219 15.960320 15.957351 15.960683 15.955853 15.956513 15.956387 15.956444 18.391459 17.451889 17.458945 17.473526 2.442017 1.408826 1.715904 1.523416 1.853691 1.424861 1.339445 1.532404 1.443385 1.325081 1.301224 1.123854 1.040434 1.230848 1.150505 1.003066 1.238426 1.118514 1.138292 1.121800 1.248915 1.106391 1.132569 1.076275 1.772931 1.371692 1.360979 1.345049 1.867591 2.052457 2.087268 1.924975 1.697573 1.637045 1.381223 1.271103 1.148512 1.223850 1.192122 1.142767 1.124849 0.887057 1.242313 1.402129 1.160552 1.008688 0.980673 1.190371 1.165697 1.164061 1.185710 1.114320 1.322420 1.323802 1.219435 1.309811 1.477876 1.333068 1.440371 1.361365 1.345771 1.347204 1.267268 1.457011 1.611899 1.402887 1.784741 2.110340 1.610891 2.111447 1.402693 2.462653 2.550117 2.404823 2.436861 2.512853 1.685555 2.184427 2.062009 2.150090 2.115275 2.437322 2.479673 2.053429 1.945402 2.390778 2.508321 2.522974 2.946992 2.760816 2.948764 2.947301 2.975464 3.050319 3.094968 2.921258 2.913573 2.621003 2.669990 2.819342 2.647177 2.701936 2.813229 2.605107 2.639028 2.664838 2.673935 2.672562 2.704180 2.734358 2.834728 2.690561 2.932792 2.988422 2.879229 5.242366 13.845370 13.889562 13.878739 29.668821 57.409132 57.411489 57.389904 57.393619 57.397893 57.387397 57.396189 57.380901 105.845456 495.065607 7.851021366408D+02 PT1067.200S Tue Nov 7 21:23:54 2017 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 S O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.009104 -0.291462 0.315837 0.052001 -0.741137 -0.764354 -0.757364 -0.774602 -0.236463 -0.736285 0.183189 0.199376 0.213105 0.243593 0.253384 0.208122 0.213964 0.221117 0.213713 0.212143 0.213099 0.228800 0.245120 0.203029 0.227465 0.268570 0.278695 0.098243 0.00000 -9.91159 -9.88400 -9.88193 -9.87462 -9.87192 -7.68291 -5.70619 -5.70163 -5.69133 -0.92604 -0.74497 -0.72192 -0.66693 -0.63033 -0.60983 -0.60780 -0.56935 -0.53615 -0.47486 -0.44264 -0.43199 -0.40583 -0.39658 -0.38576 -0.37490 -0.36429 -0.35498 -0.34330 -0.33632 -0.33022 -0.32571 -0.31610 -0.31024 -0.29685 -0.28543 -0.27730 -0.27307 -0.25310 -0.21104 -0.19801 -0.00140 0.01343 0.07080 0.07919 0.08778 0.10138 0.10749 0.11343 0.11881 0.13101 0.13406 0.13582 0.14230 0.15634 0.16572 0.16814 0.17463 0.17812 0.18590 0.18694 0.19470 0.20680 0.21065 0.21833 0.22704 0.23960 0.25041 0.25672 0.28043 0.28140 0.29494 0.29833 0.30521 0.32208 0.33339 0.35685 0.36201 0.37358 0.38725 0.39468 0.40146 0.41200 0.43804 0.44502 0.48121 0.49168 0.49451 0.52016 0.52683 0.55322 0.56970 0.58177 0.58753 0.62846 0.67380 0.74669 0.82217 0.85432 0.87160 0.90174 0.91274 0.92896 0.95202 0.96788 0.97718 1.00496 1.04199 1.05013 1.05751 1.07623 1.09571 1.11229 1.12516 1.13963 1.16188 1.18479 1.20421 1.23481 1.23597 1.25217 1.29913 1.30785 1.34961 1.42705 1.72415 5.11432 5.14342 5.14891 7.31662 22.45634 22.49937 22.59994 22.61358 22.64888 22.65240 22.66263 22.68565 41.54460 191.54031 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 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 -88.08114 -18.75820 -9.94844 -9.94767 -9.92990 -9.91159 -9.88400 -9.88193 -9.87462 -9.87192 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74103 1.22739 0.97700 1.00983 1.07132 0.88363 1.79053 1.80976 1.79577 0.21253 0.20988 0.21144 0.59486 0.83684 0.66609 0.42580 0.96533 0.59701 1.13239 0.85938 0.94149 0.92652 0.93755 1.34447 1.12431 0.17206 0.49161 0.36927 1.17441 0.81403 0.72845 0.48432 0.84752 0.85225 0.85507 -0.02594 -0.00588 -0.01740 1.17453 0.81398 0.74469 0.56369 0.78007 0.90243 0.83192 0.01811 0.05546 0.06701 1.17427 0.81425 0.72446 0.70693 0.92002 0.86429 0.91574 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0.248063 0.202632 0.204160 0.215758 0.220470 0.207043 0.213256 0.224513 0.236576 0.201649 0.223915 0.265405 0.272581 0.096397 0.00000 -3.81718073e-01 -1.68308825e-01 -3.37765718e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9702 -0.4278 -0.0859 1.0638 -74.1461 -72.7521 -75.3983 -2.7278 -7.0001 -1.2365 -0.0473 1.3467 -1.2995 -2.7278 -7.0001 -1.2365 -103.0013 12.2898 -29.1505 -37.4197 -10.1415 -46.5021 -42.1921 7.4389 -10.7515 -0.9761 -2792.3563 -573.1069 -467.3422 -106.9726 -402.8989 -32.2169 10.7002 -282.3505 14.3689 -574.4706 -597.1051 -169.3203 -12.1986 -90.4112 -8.7619 0 -788.3025378 5.048E-9 2.279E-5 -0.0351401,1.0012599,-0.9661198,-2.0280389,-5.2044055,-0.91934 C01 [X(C8H18O1S1)] -0.3817181 -0.1683088 -0.0337766 @ 0.000018630 0.000013810 0.000045696 -0.000002447 0.000070190 -0.000022712 0.000047834 -0.000046165 0.000020026 -0.000055430 -0.000011165 0.000018535 0.000012031 0.000036743 -0.000046493 -0.000001951 -0.000029560 -0.000040927 -0.000017710 0.000015862 -0.000001039 0.000004486 -0.000041418 -0.000006541 0.000018805 -0.000052693 0.000043797 -0.000036921 0.000062040 -0.000062454 0.000010815 0.000011633 -0.000002471 0.000006717 0.000004703 -0.000001186 -0.000005286 -0.000011253 0.000003372 -0.000005971 -0.000004808 0.000016932 -0.000000853 0.000004653 0.000010054 0.000003087 -0.000004392 0.000003896 -0.000006447 0.000001242 0.000007113 0.000007185 0.000000174 -0.000004146 0.000001443 0.000003248 -0.000000044 0.000000106 0.000003004 -0.000001880 -0.000012035 0.000002750 0.000014491 0.000007659 0.000017291 0.000006496 0.000008080 0.000016539 0.000005350 -0.000010176 0.000008426 -0.000000988 -0.000005412 -0.000015908 -0.000002243 0.000010231 -0.000025384 0.000010322 0.000007438 -0.000023694 0.000000264 -0.000003907 -0.000005869 -0.000013219 144.14999999999998 AuxInfo=1/0/N:8,5,6,7,9,10,4,3,2,1/E:(2,3,4)/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s2;s1s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000202351 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.14999999999998 0 1 AuxInfo=1/0/N:8,5,6,7,9,10,4,3,2,1/E:(2,3,4)/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s2;s1s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19563.inp" -scrdir="/scratch/" chk=000202351-Freq.chk nprocshared=4 mem=7GB #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 000202351 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 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000165 0.000058 0.094203 0.023278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.228597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.9740202578 144 324 144 45 45 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 28 28 28 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 0 144.14999999999998 AuxInfo=1/0/N:8,5,6,7,9,10,4,3,2,1/E:(2,3,4)/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s2;s1s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.181285 0.000000 6.059942 2.454128 0.000000 4.938357 1.489462 1.564168 0.000000 5.721008 2.908566 1.552805 2.528958 0.000000 6.954251 2.902463 1.550923 2.566555 2.530017 0.000000 7.121893 3.829491 1.552742 2.543269 2.525688 2.542076 0.000000 5.746019 2.464769 2.629108 1.539996 3.949051 3.168313 3.071770 0.000000 2.855190 1.467617 3.744503 2.489862 3.955201 4.368234 4.975330 3.204899 0.000000 1.899310 2.474472 4.231314 3.273942 3.879697 5.100102 5.408788 4.357418 1.538048 0.000000 4.453194 2.128317 2.173961 1.114947 2.675756 3.507289 2.783244 2.175657 2.575096 2.943627 0.000000 5.379893 3.336128 2.208633 2.789506 1.107930 3.507167 2.760677 4.222047 4.063894 3.696057 2.466746 0.000000 6.729936 3.900837 2.198759 3.503716 1.105828 2.760933 2.784097 4.802536 5.018604 4.903525 3.707505 1.787599 0.000000 5.151059 2.533740 2.198628 2.762425 1.103200 2.791931 3.496342 4.239943 3.467601 3.295690 3.000246 1.792676 1.793035 0.000000 6.518845 2.512605 2.195744 2.784529 2.802079 1.103428 3.507312 3.481907 3.930817 4.697497 3.769822 3.827096 3.146005 2.611139 0.000000 7.786887 3.884208 2.191690 3.526754 2.739663 1.106128 2.806553 4.191208 5.336939 5.897264 4.339446 3.758979 2.506439 3.102352 1.794178 0.000000 7.509482 3.354760 2.214698 2.873285 3.510421 1.105572 2.784385 2.895383 4.769088 5.736161 3.892164 4.382214 3.770249 3.827711 1.789476 1.784255 0.000000 7.923702 4.635049 2.190760 3.506185 2.716314 2.821439 1.105817 4.124107 5.851007 6.157744 3.747904 3.023194 2.513185 3.751014 3.835373 2.634067 3.171929 0.000000 7.690023 4.203643 2.216832 2.871397 3.506094 2.769517 1.104814 2.812847 5.355896 6.034257 3.273121 3.811298 3.776488 4.373295 3.784973 3.122567 2.553285 1.783245 0.000000 6.834613 4.135942 2.213102 2.753494 2.822649 3.517911 1.107563 3.321802 5.027423 5.271779 2.536588 2.602166 3.208998 3.822385 4.373028 3.838429 3.796964 1.786291 1.792313 0.000000 5.258919 2.691823 3.571819 2.185855 4.714617 4.135077 4.087291 1.105518 2.913371 4.173352 2.527642 4.868155 5.667240 4.854172 4.254991 5.199715 3.882402 5.165404 3.858436 4.166212 0.000000 6.465540 3.438211 2.939426 2.199617 4.307827 3.631393 2.785717 1.104444 4.142794 5.131375 2.515764 4.444171 5.056429 4.832111 4.204806 4.506023 3.256446 3.844920 2.294368 2.876022 1.781609 0.000000 6.436686 2.746705 2.885791 2.190577 4.314251 2.840952 3.426333 1.103260 3.692150 4.988360 3.101448 4.823731 5.039552 4.524230 3.080653 3.865595 2.274982 4.342299 2.994017 3.965107 1.783793 1.795291 0.000000 2.998032 2.143907 4.113621 2.621590 4.557799 4.869616 5.091736 2.902472 1.109417 2.182134 2.513913 4.526397 5.652170 4.285468 4.607881 5.898115 5.088638 6.081476 5.329213 5.006224 2.293215 3.720834 3.561839 0.000000 3.080963 2.061856 4.511471 3.350126 4.736758 4.825428 5.841715 3.858344 1.105430 2.182830 3.628055 4.989140 5.734056 4.087107 4.177873 5.793861 5.164530 6.683754 6.150899 6.013261 3.473570 4.890546 4.098603 1.794179 0.000000 2.422556 2.777376 3.908306 3.069941 3.447447 5.051366 4.860935 4.263629 2.195985 1.102548 2.419165 2.984126 4.467293 3.126683 4.872751 5.777353 5.721726 5.585898 5.573502 4.544524 4.202282 4.839037 5.053374 2.549190 3.107801 0.000000 2.486317 2.738533 4.366077 3.736954 3.733694 5.050349 5.679158 4.977470 2.190908 1.101224 3.584192 3.696148 4.625853 2.908174 4.509142 5.717838 5.823920 6.279403 6.395980 5.667985 4.947905 5.801553 5.460846 3.104317 2.525327 1.789794 0.000000 1.386275 4.363310 6.545773 5.441192 6.258555 7.168599 7.785724 6.171098 3.034903 2.466380 5.216161 6.135999 7.234479 5.510097 6.542774 8.015371 7.695549 8.573807 8.299703 7.670327 5.650399 7.042049 6.664930 3.384023 2.744880 3.368457 2.683605 0.000000 C8H18OS 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 0 144.14999999999998 AuxInfo=1/0/N:8,5,6,7,9,10,4,3,2,1/E:(2,3,4)/rA:28SOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s2;s1s9;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0623459 0.4604645 0.4326485 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= 5050 NPrTT= 24134 LenC2= 4769 LenP2D= 16058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -788.034671046451 -788.103978990283 -0.069307943832 -788.288429972407 -0.184450982124 -788.291336173968 -0.002906201561 -788.302383099846 -0.011046925879 -788.302677915582 -0.000294815736 -788.302687299027 -0.000009383445 -788.302688601025 -0.000001301998 -788.302485453582 0.000203147443 -788.302485801444 -0.000000347862 -788.302485784411 0.000000017033 -788.302485839707 -0.000000055296 -788.302485841542 -0.000000001835 -788.302485841734 -0.000000000192 -788.302485841735 -0.000000000002 -788.302485841747 -0.000000000012 -788.302485842 16 7.851024389441e+02 -3.163570145220e+03 9.351912001763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034404. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.12D-15 1.15D-09 XBig12= 1.25D+02 3.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.12D-15 1.15D-09 XBig12= 9.83D+00 6.40D-01. 84 vectors produced by pass 2 Test12= 5.12D-15 1.15D-09 XBig12= 2.93D-02 2.22D-02. 84 vectors produced by pass 3 Test12= 5.12D-15 1.15D-09 XBig12= 5.51D-06 2.09D-04. 33 vectors produced by pass 4 Test12= 5.12D-15 1.15D-09 XBig12= 1.70D-10 1.14D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.15D-09 XBig12= 4.29D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.718 1.545 94.240 1.537 1.047 94.210 196.363 5.646 142.342 -1.269 3.017 164.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1017.800S Tue Nov 7 21:28:22 2017 -88.08114 -18.75819 -9.94844 -9.94767 -9.92990 -9.91158 -9.88400 -9.88192 -9.87461 -9.87192 -7.68291 -5.70619 -5.70163 -5.69133 -0.92604 -0.74497 -0.72192 -0.66693 -0.63033 -0.60982 -0.60780 -0.56936 -0.53615 -0.47485 -0.44264 -0.43199 -0.40583 -0.39658 -0.38576 -0.37490 -0.36429 -0.35498 -0.34330 -0.33632 -0.33022 -0.32571 -0.31610 -0.31024 -0.29685 -0.28543 -0.27730 -0.27307 -0.25310 -0.21104 -0.19801 -0.00140 0.01343 0.07081 0.07920 0.08779 0.10138 0.10749 0.11343 0.11881 0.13101 0.13406 0.13582 0.14231 0.15635 0.16573 0.16815 0.17463 0.17813 0.18591 0.18694 0.19470 0.20680 0.21066 0.21834 0.22704 0.23960 0.25041 0.25672 0.28045 0.28141 0.29494 0.29834 0.30521 0.32208 0.33339 0.35685 0.36202 0.37360 0.38726 0.39468 0.40146 0.41200 0.43803 0.44502 0.48121 0.49169 0.49452 0.52017 0.52686 0.55325 0.56972 0.58178 0.58758 0.62849 0.67382 0.74670 0.82217 0.85432 0.87161 0.90175 0.91276 0.92896 0.95202 0.96789 0.97718 1.00496 1.04199 1.05014 1.05751 1.07623 1.09572 1.11228 1.12516 1.13963 1.16189 1.18479 1.20420 1.23481 1.23597 1.25218 1.29913 1.30785 1.34962 1.42705 1.72414 5.11433 5.14343 5.14893 7.31663 22.45634 22.49937 22.59994 22.61358 22.64888 22.65240 22.66263 22.68566 41.54461 191.54031 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 S O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.026036 -0.299095 0.293438 0.048166 -0.715921 -0.735039 -0.741209 -0.749765 -0.232624 -0.692377 0.177685 0.192978 0.208895 0.238590 0.248039 0.202614 0.204137 0.215751 0.220445 0.207022 0.213267 0.224510 0.236581 0.201650 0.223914 0.265410 0.272591 0.096385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O C C C C C C C C 0.070348 -0.299095 0.293438 0.225851 -0.075459 -0.080249 -0.097991 -0.075407 0.192941 -0.154376 0.00000 -3.84551772e-01 1.63501598e-01 -2.22778294e-02 1.36717914e+02 1.54475289e+00 9.42395314e+01 1.53668412e+00 1.04695586e+00 9.42095494e+01 -27.0687 -12.8770 -6.5624 -0.0004 0.0028 0.0034 34.0817 42.6233 71.3339 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 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 33.1881 41.7827 71.2252 82.7168 167.6656 185.1856 195.7240 222.2038 228.1034 232.6470 243.4110 266.4235 280.3717 330.9123 348.6702 357.8564 404.1401 446.4403 462.9720 539.6390 682.4235 723.6386 742.6317 795.8384 842.9026 867.2214 924.5558 928.3115 941.8683 980.1786 987.8315 1005.2600 1035.8329 1043.2535 1071.3635 1075.5589 1108.2364 1185.8589 1213.0943 1229.4932 1245.0779 1264.4546 1275.7227 1316.8755 1325.3703 1350.4823 1365.4648 1373.6519 1386.1663 1399.1832 1445.3355 1453.6769 1462.8804 1464.4004 1468.0039 1471.1836 1474.5645 1483.9860 1488.1461 1499.3342 2432.8026 2920.2755 2966.8378 2970.5413 2975.2507 2980.1025 2989.4066 3041.5875 3051.6271 3056.0589 3063.0844 3067.0175 3071.9471 3078.5698 3090.0107 3094.4688 3096.9137 3119.2376 3.0220 3.8530 2.2366 2.8288 1.2157 1.6303 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