Gaussian 09 GINC-KIMIK2025 CBGUSER 000214723 EM64L-G09RevD.01 25-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 199.1667609999999 0 1 AuxInfo=1/0/N:10,11,6,7,9,8,5,4,3,2,1/CRV:7.1,9.4/rA:26SSP4OO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1s2;s2;s7;s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3856.inp" -scrdir="/scratch/" chk=000214723.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 000214723 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 32 32 31 16 16 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 8 8 9 4 5 6 7 12 13 14 10 15 16 17 18 11 19 20 21 22 23 24 25 26 2.1026 1.8341 1.7957 1.8262 1.6571 1.4835 1.8563 1.4447 1.0956 1.1011 1.0996 1.5196 1.1125 1.1045 1.1087 1.1116 1.5134 1.106 1.1069 1.0974 1.0943 1.1009 1.0993 1.0994 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 1 4 4 5 3 3 3 3 12 12 13 4 4 4 10 10 15 1 1 1 2 2 17 2 2 2 11 11 19 7 7 7 21 21 22 9 9 9 24 24 25 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 8 9 4 5 6 5 6 6 7 12 13 14 13 14 14 10 15 16 15 16 16 2 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 101.2451 103.0208 104.7914 113.0317 101.5064 109.0826 108.8268 118.5879 120.8232 113.1545 110.4056 110.633 107.3742 108.2309 106.7828 110.2332 100.6773 112.3245 111.3308 112.9466 108.6751 105.981 109.7566 112.2022 108.6216 112.7938 107.4349 105.9893 110.2037 109.9335 111.7727 111.7644 107.2042 111.1042 113.3145 110.5055 107.2216 106.8954 107.5064 112.3211 112.3397 110.7806 107.3044 106.8939 106.8803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 9 9 9 8 8 8 1 5 6 1 1 1 4 4 4 5 5 5 3 3 3 4 4 4 15 15 15 16 16 16 2 2 2 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 8 8 8 8 8 8 9 9 9 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 5 6 2 17 18 1 17 18 11 19 20 7 7 7 12 13 14 12 13 14 12 13 14 10 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 88.5499 -30.1145 -158.2236 152.218 -90.6663 28.7035 -80.234 161.8914 42.9078 -177.1854 -56.0809 61.8699 58.5859 179.8863 -49.3531 -42.984 77.3878 -164.6255 67.1777 -172.4505 -54.4639 -167.4303 -47.0585 70.9281 90.5801 -151.7745 -36.3281 151.7665 -87.4427 33.2809 40.9167 161.7075 -77.5688 -81.6729 39.1179 159.8415 -60.4788 60.6088 -179.9374 179.4348 -59.4776 59.9762 59.275 -179.6374 -60.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 5886 NPrTT= 27301 LenC2= 5213 LenP2D= 15710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.65D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00164 0.00217 0.00365 0.00535 0.00589 0.00689 0.01020 0.01805 0.05167 0.05323 0.05589 0.05614 0.05627 0.05740 0.05885 0.05925 0.05957 0.06410 0.07004 0.07366 0.07871 0.08814 0.10691 0.11102 0.11634 0.12097 0.13168 0.13679 0.13903 0.14610 0.15204 0.15805 0.15923 0.15970 0.16006 0.16127 0.16272 0.16497 0.16505 0.16780 0.18852 0.21327 0.21917 0.22472 0.23165 0.23793 0.24069 0.24394 0.26284 0.27125 0.30943 0.31480 0.32201 0.32624 0.32835 0.33054 0.33064 0.33442 0.33585 0.33672 0.33766 0.33788 0.33838 0.33983 0.34167 0.34291 0.34579 0.35019 0.37402 0.43229 0.60519 RFO step: Lambda=-2.72452845D-08. 1 2 3 0.00275671 0.00000326 0.00000000 0.00000149 0.00000002 0.00000002 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 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 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 4.39142 3.61765 3.51434 3.58819 3.28515 3.03386 3.50400 2.81559 2.07867 2.07900 2.08098 2.88349 2.08999 2.09442 2.07703 2.08858 2.90050 2.08409 2.08740 2.08948 2.08451 2.08476 2.08760 2.08681 2.08945 1.68380 1.72777 1.83940 1.92559 1.87272 2.03510 1.72000 2.04911 2.06676 1.90571 1.89755 1.89596 1.92089 1.92029 1.92302 1.85633 1.90053 1.89565 1.95299 1.95078 1.90567 2.00631 1.86375 1.85521 1.86936 1.92907 1.94013 1.90669 1.88130 1.86497 1.95640 1.94702 1.90408 1.91725 1.93244 1.93137 1.89459 1.89248 1.89480 1.94390 1.94233 1.91826 1.88933 1.88416 1.88383 2.15476 -0.05613 -2.30783 2.01100 -2.20163 -0.12902 -1.25336 2.96240 0.84645 -3.07016 -0.94028 1.10425 -1.21103 0.93119 3.14031 -0.93019 1.16582 -3.02452 0.97468 3.07069 -1.11965 -3.10911 -1.01310 1.07975 3.08486 -1.09085 0.98264 3.13822 -1.05263 1.04918 1.06484 -3.12600 -1.02420 -1.07871 1.01363 3.11543 -1.03421 1.07580 -3.12151 -3.11822 -1.00822 1.07766 1.02376 3.13376 -1.06354 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00007 -0.00006 -0.00008 0.00008 0.00006 -0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00003 0.00004 -0.00003 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00001 0.00015 0.00003 -0.00001 -0.00007 0.00003 0.00010 -0.00004 0.00000 0.00002 0.00005 -0.00006 0.00004 0.00002 -0.00003 -0.00002 0.00005 0.00001 0.00010 -0.00007 -0.00005 -0.00003 -0.00017 0.00014 -0.00001 0.00002 0.00006 -0.00004 0.00001 0.00001 0.00007 0.00003 -0.00006 -0.00005 0.00009 -0.00005 0.00003 -0.00002 0.00000 -0.00004 -0.00004 0.00007 -0.00002 -0.00002 0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00178 0.00180 0.00182 -0.00068 -0.00077 -0.00076 -0.00114 -0.00109 -0.00111 -0.00042 -0.00046 -0.00044 -0.00045 -0.00043 -0.00046 -0.00047 -0.00045 -0.00048 -0.00038 -0.00036 -0.00039 0.00170 0.00166 0.00169 0.00044 0.00043 0.00036 0.00043 0.00043 0.00036 0.00056 0.00056 0.00049 -0.00065 -0.00066 -0.00068 -0.00069 -0.00069 -0.00072 -0.00060 -0.00060 -0.00062 -0.00001 -0.00003 0.00001 0.00001 0.00009 -0.00006 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00021 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 0.00008 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00002 0.00002 0.00005 0.00002 -0.00004 -0.00003 0.00004 0.00002 0.00006 -0.00005 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00062 -0.00069 -0.00059 0.00076 0.00074 0.00068 0.00025 0.00030 0.00032 -0.00108 -0.00109 -0.00110 -0.00007 0.00004 -0.00009 -0.00029 -0.00027 -0.00026 -0.00009 -0.00007 -0.00006 -0.00022 -0.00020 -0.00019 0.00014 0.00012 0.00009 -0.00016 -0.00019 -0.00013 -0.00008 -0.00011 -0.00005 -0.00016 -0.00019 -0.00013 -0.00045 -0.00043 -0.00046 -0.00044 -0.00042 -0.00045 -0.00042 -0.00041 -0.00044 -0.00009 0.00003 -0.00005 -0.00006 0.00017 0.00000 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00011 0.00006 0.00019 -0.00008 0.00001 0.00004 -0.00008 -0.00005 0.00010 0.00005 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00005 -0.00006 0.00008 -0.00004 0.00000 -0.00001 -0.00021 0.00011 0.00003 0.00004 0.00012 -0.00010 0.00005 -0.00001 0.00007 0.00002 -0.00006 -0.00006 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00007 -0.00003 -0.00002 0.00006 -0.00006 -0.00057 -0.00070 -0.00058 0.00255 0.00255 0.00250 -0.00043 -0.00047 -0.00044 -0.00222 -0.00218 -0.00222 -0.00050 -0.00042 -0.00053 -0.00074 -0.00070 -0.00072 -0.00056 -0.00052 -0.00054 -0.00060 -0.00056 -0.00058 0.00184 0.00178 0.00178 0.00028 0.00024 0.00023 0.00035 0.00031 0.00030 0.00040 0.00036 0.00035 -0.00110 -0.00109 -0.00114 -0.00113 -0.00111 -0.00117 -0.00102 -0.00100 -0.00106 4.39133 3.61769 3.51429 3.58813 3.28533 3.03386 3.50395 2.81559 2.07867 2.07902 2.08097 2.88351 2.09002 2.09442 2.07702 2.08860 2.90053 2.08412 2.08738 2.08950 2.08451 2.08476 2.08759 2.08684 2.08946 1.68391 1.72782 1.83959 1.92551 1.87273 2.03514 1.71992 2.04906 2.06685 1.90576 1.89754 1.89595 1.92091 1.92025 1.92302 1.85637 1.90047 1.89573 1.95294 1.95078 1.90566 2.00610 1.86386 1.85523 1.86940 1.92919 1.94003 1.90673 1.88129 1.86504 1.95641 1.94696 1.90402 1.91729 1.93240 1.93137 1.89456 1.89249 1.89481 1.94388 1.94240 1.91823 1.88931 1.88422 1.88377 2.15419 -0.05683 -2.30841 2.01354 -2.19908 -0.12651 -1.25379 2.96193 0.84601 -3.07238 -0.94246 1.10204 -1.21152 0.93077 3.13979 -0.93093 1.16512 -3.02524 0.97412 3.07017 -1.12019 -3.10971 -1.01366 1.07917 3.08670 -1.08907 0.98442 3.13850 -1.05238 1.04941 1.06519 -3.12569 -1.02389 -1.07831 1.01399 3.11578 -1.03531 1.07471 -3.12265 -3.11935 -1.00933 1.07650 1.02274 3.13276 -1.06460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.008697 0.002756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.447447e-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 1 1 2 2 3 3 3 4 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 8 8 9 4 5 6 7 12 13 14 10 15 16 17 18 11 19 20 21 22 23 24 25 26 2.3238 1.9144 1.8597 1.8988 1.7384 1.6054 1.8542 1.4899 1.1 1.1002 1.1012 1.5259 1.106 1.1083 1.0991 1.1052 1.5349 1.1029 1.1046 1.1057 1.1031 1.1032 1.1047 1.1043 1.1057 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 1 1 1 4 4 5 3 3 3 3 12 12 13 4 4 4 10 10 15 1 1 1 2 2 17 2 2 2 11 11 19 7 7 7 21 21 22 9 9 9 24 24 25 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 8 9 4 5 6 5 6 6 7 12 13 14 13 14 14 10 15 16 15 16 16 2 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 96.4746 98.9938 105.3898 110.3282 107.2988 116.6024 98.5488 117.4055 118.4163 109.189 108.7217 108.6304 110.059 110.0242 110.1812 106.3597 108.8924 108.6128 111.8978 111.7717 109.1869 114.9528 106.785 106.2956 107.1065 110.5275 111.1611 109.2453 107.7905 106.8551 112.0933 111.5558 109.0956 109.8504 110.7205 110.6593 108.5518 108.4309 108.5639 111.3774 111.2875 109.9083 108.2506 107.9545 107.9355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 9 9 9 8 8 8 1 5 6 1 1 1 4 4 4 5 5 5 3 3 3 4 4 4 15 15 15 16 16 16 2 2 2 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 8 8 8 8 8 8 9 9 9 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 5 6 2 17 18 1 17 18 11 19 20 7 7 7 12 13 14 12 13 14 12 13 14 10 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 123.4587 -3.2162 -132.2288 115.2216 -126.1439 -7.3921 -71.8125 169.7331 48.4982 -175.9073 -53.8739 63.2691 -69.3867 53.3535 179.9268 -53.2962 66.7964 -173.2921 55.845 175.9376 -64.151 -178.1391 -58.0464 61.865 176.7495 -62.5012 56.3013 179.8068 -60.3111 60.1135 61.011 -179.1068 -58.6823 -61.8056 58.0765 178.5011 -59.2557 61.6386 -178.8491 -178.6611 -57.7668 61.7455 58.657 179.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.1667609999999 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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 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 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 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 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 0.74107 1.22730 0.97798 1.00826 1.06763 0.86131 1.79351 1.80657 1.79702 0.21152 0.20958 0.21101 0.63789 0.80398 0.68171 0.47421 0.84428 0.63296 0.74103 1.22738 0.97719 1.00885 1.07475 0.84177 1.79450 1.79435 1.80805 0.21177 0.21154 0.20951 0.64698 0.64863 0.82247 0.45101 0.44415 0.82520 0.74224 1.22732 0.95353 1.02751 1.00111 0.42974 1.83130 1.83066 1.83452 0.16426 0.16509 0.16387 0.59378 0.57834 0.61252 0.33907 0.35080 0.19932 1.13233 0.85945 0.93108 0.93623 1.21115 1.12383 1.11424 0.41158 0.36761 0.38228 1.13254 0.85918 0.95422 1.00326 1.16621 1.18929 1.03825 0.46785 0.47643 0.33132 1.17414 0.81434 0.71255 0.80987 0.93330 0.90869 0.92261 0.22635 0.21781 0.20341 1.17440 0.81426 0.74902 0.58265 0.88146 0.90138 0.80991 0.07849 0.16142 0.12107 1.17425 0.81421 0.71051 0.90476 0.81123 0.96176 0.91010 0.09956 0.28974 0.20270 1.17428 0.81428 0.72165 0.74521 0.90871 0.81754 0.94470 0.11241 0.11496 0.25229 1.17421 0.81438 0.72891 0.66952 0.87617 0.92010 0.93691 0.11524 0.19668 0.22962 1.17420 0.81440 0.72399 0.67516 0.86944 0.93067 0.92673 0.11584 0.23360 0.19863 0.50380 0.23855 0.49971 0.20945 0.50180 0.21828 0.51172 0.25454 0.51310 0.26200 0.50287 0.17364 0.49412 0.16762 0.50931 0.23060 0.50779 0.22477 0.51061 0.26422 0.51746 0.25861 0.50708 0.24785 0.51033 0.25529 0.51040 0.25507 0.51119 0.26163 -1.6810 -0.8285 -3.0702 3.5970 -79.1971 -86.5589 -101.9104 -6.1397 8.6992 1.0347 10.0251 2.6632 -12.6883 -6.1397 8.6992 1.0347 -109.2557 -137.6920 -52.5740 -44.3912 -67.7220 -14.8632 -24.5525 -49.6987 -12.3619 9.0880 -3954.7347 -771.4569 -472.9621 16.3909 26.1955 127.8847 6.0906 38.5034 13.3458 -814.7886 -767.7235 -218.9752 -15.4803 22.3187 55.0869 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 0 199.1667609999999 AuxInfo=1/0/N:10,6,7,5,4,3;11,9,8,1,2/CRV:4.1;4.1/rA:26S1SPOO1CCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2;s2;s7;s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.182333 0.000000 2.323839 4.501104 0.000000 3.250627 5.953012 1.738428 0.000000 3.251129 4.299944 1.605448 2.845901 0.000000 3.376536 5.438128 1.854237 2.723724 2.959068 0.000000 3.749523 6.285825 2.776195 1.489946 3.399732 4.159370 0.000000 1.914380 1.859708 3.173070 4.353096 3.124184 4.564403 4.486508 0.000000 3.644736 1.898791 4.095861 5.797463 3.734187 4.551244 6.481459 2.857966 0.000000 4.983957 7.730479 4.061690 2.414327 4.819367 5.074205 1.525879 5.926663 7.936757 0.000000 5.063950 2.807583 5.561567 7.282574 5.145343 5.760790 8.011822 4.248439 1.534881 9.462114 0.000000 3.419965 5.869500 2.447233 2.854982 3.847201 1.099984 4.296286 4.961891 5.187542 4.992090 6.375315 0.000000 3.547845 5.009095 2.440919 3.700612 3.197808 1.100161 5.061485 4.513593 3.851809 6.095034 4.892252 1.802903 0.000000 4.359272 6.336974 2.440384 2.924635 3.223452 1.101207 4.353986 5.415036 5.316794 5.110010 6.471883 1.803377 1.805250 0.000000 4.264228 6.348501 3.018711 2.123734 3.086393 4.534233 1.105977 4.578073 6.469126 2.193234 7.977339 4.905442 5.355042 4.596275 0.000000 3.182246 5.693040 2.965298 2.121895 3.626782 4.512030 1.108322 3.851396 6.189996 2.193450 7.720322 4.571521 5.294685 4.941537 1.804790 0.000000 2.467421 2.422615 3.940082 4.804622 3.917917 5.460863 4.620881 1.099116 3.827224 5.975765 5.101994 5.759091 5.519107 6.299740 4.723035 3.793334 0.000000 2.464500 2.474173 2.789547 4.017144 2.255405 4.336619 4.119841 1.105231 2.913493 5.633157 4.359100 4.935397 4.341836 5.016023 3.974391 3.692561 1.818417 0.000000 3.889824 2.470087 3.801642 5.490412 3.042456 4.433870 6.107095 2.930086 1.102851 7.593227 2.201244 5.245245 3.841396 5.030082 5.924952 5.936635 3.908229 2.562889 0.000000 3.153576 2.458019 3.554988 5.245803 3.587909 3.686916 6.121605 3.007288 1.104605 7.493967 2.195870 4.226730 2.921355 4.532559 6.257746 5.888835 4.051342 3.157046 1.798192 0.000000 5.636315 8.218648 4.917994 3.389119 5.490754 6.099277 2.167188 6.368754 8.599412 1.105706 10.133842 6.049677 7.087418 6.154622 2.540463 2.544960 6.245142 6.074499 8.226309 8.255063 0.000000 4.919039 7.895310 4.309242 2.665197 5.358303 5.090106 2.176262 6.144365 8.151883 1.103074 9.659376 4.770602 6.119972 5.231341 3.107613 2.533151 6.185257 6.030570 7.947675 7.601643 1.793172 0.000000 5.672568 8.376620 4.342893 2.662680 5.009696 5.104092 2.175590 6.621050 8.362699 1.103209 9.862772 5.082982 6.166766 4.902693 2.536739 3.108109 6.792418 6.206397 7.937790 7.886300 1.791920 1.791280 0.000000 5.231849 2.992925 6.074866 7.753651 5.900113 6.162932 8.511450 4.601397 2.193711 9.919417 1.104711 6.616221 5.270866 6.973238 8.598018 8.134933 5.374378 4.948036 3.120558 2.550636 10.604052 10.005992 10.381297 0.000000 5.709829 3.013645 6.222503 7.922279 5.586607 6.631576 8.505288 4.560395 2.192264 9.998392 1.104293 7.303992 5.823884 7.300234 8.363814 8.175685 5.279146 4.600029 2.550806 3.116332 10.587154 10.274530 10.422755 1.789957 0.000000 5.654285 3.802471 5.784638 7.520907 5.332805 5.704044 8.383475 5.031983 2.175821 9.801500 1.105692 6.381883 4.737410 6.285137 8.319917 8.225357 5.973514 4.995450 2.555456 2.543248 10.541075 10.015612 10.090472 1.787737 1.787184 0.000000 1.2825332 0.3318507 0.2991921 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= 157 157 157 158 158 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 27301 LenC2= 5228 LenP2D= 15633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.36D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1524.18719009184 -1523.83544139717 0.351748694667 -1524.42812704796 -0.592685650784 -1524.60630401524 -0.178176967285 -1524.64951736713 -0.043213351893 -1524.65920796655 -0.009690599412 -1524.66008889249 -0.000880925941 -1524.66018673113 -0.000097838645 -1524.66020560340 -0.000018872266 -1524.66020873687 -0.000003133477 -1524.66029135407 -0.000082617193 -1524.66029169681 -0.000000342746 -1524.66029147969 0.000000217126 -1524.66029181365 -0.000000333965 -1524.66029182460 -0.000000010945 -1524.66029182496 -0.000000000362 -1524.66029182500 -0.000000000044 -1524.66029182499 0.000000000013 -1524.66029182 18 1.520745607561e+03 -5.593353677110e+03 1.555242939340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.61370091e-01 -3.25955708e-01 -1.20792778e+00 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 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016833323 0.003393147 -0.048891170 0.025925031 0.026443892 -0.008217079 -0.039871381 -0.012969604 -0.073591266 -0.015977753 0.018262196 0.011224572 0.036706206 -0.038131309 0.111760925 -0.008049560 -0.011916868 -0.000830858 -0.009846192 0.023450784 0.003834530 -0.004874941 0.014980475 0.025478761 -0.007840684 -0.018818948 0.007614638 -0.010334876 0.000502512 -0.003183347 0.012736347 -0.007996456 -0.003124541 0.001260116 0.004931041 -0.002774864 0.004654649 0.001636143 0.002315576 -0.001691633 0.002023964 0.002981544 -0.002768608 -0.003030972 -0.008685479 0.002517711 0.000070607 -0.001552384 0.002263757 -0.005127263 -0.002204868 -0.002826386 -0.001698724 -0.006793492 0.001091715 0.001677624 -0.000367591 0.001160072 0.001770029 -0.000683576 -0.002344421 0.003894705 -0.003579485 0.001235974 -0.005025220 -0.003433758 0.000368121 0.001682957 0.002920247 -0.001656915 0.001222629 -0.003736721 0.001120093 0.003042125 0.002544126 0.000210235 -0.004269467 0.000975558 0.111760925 0.019715306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1524.71255206581 -1524.71257615478 -0.000024088964 -1524.71257438231 0.000001772464 -1524.71257635152 -0.000001969207 -1524.71257640653 -0.000000055012 -1524.71257641417 -0.000000007638 -1524.71257641528 -0.000000001106 -1524.71257641533 -0.000000000048 -1524.71257641533 0.000000000000 -1524.71257642 9 1.519528291003e+03 -5.534858437915e+03 1.526958670986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -88.094353 -88.077762 -76.477841 -18.794927 -18.751268 -9.959791 -9.950094 -9.929729 -9.923054 -9.896557 -9.893675 -7.694454 -7.678730 -6.450504 -5.717305 -5.713449 -5.704140 -5.702125 -5.697385 -5.687644 -4.667677 -4.666592 -4.664910 -0.948819 -0.881924 -0.744252 -0.712327 -0.696755 -0.680737 -0.639573 -0.577808 -0.567251 -0.528305 -0.512059 -0.444858 -0.431247 -0.418251 -0.407411 -0.404967 -0.399968 -0.394023 -0.385323 -0.361847 -0.350111 -0.345905 -0.339055 -0.331073 -0.319858 -0.316118 -0.306019 -0.300941 -0.274156 -0.250913 -0.244297 -0.238490 -0.218058 -0.189679 -0.082470 -0.028643 -0.009482 0.015203 0.025911 0.032459 0.049969 0.073410 0.092596 0.104095 0.110417 0.114288 0.120410 0.146029 0.148467 0.155581 0.162235 0.164374 0.168022 0.173648 0.178028 0.185703 0.187022 0.190705 0.199685 0.229189 0.236959 0.242600 0.257782 0.265012 0.270195 0.273405 0.279064 0.286627 0.291990 0.295406 0.309791 0.323035 0.333592 0.341490 0.394162 0.420145 0.438674 0.462798 0.488501 0.527947 0.530146 0.547043 0.583895 0.596940 0.614104 0.628412 0.657264 0.690403 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1S|2S 0.74113 1.22722 0.97919 1.00804 1.07594 0.89865 1.79572 1.80326 1.79389 0.21193 0.21084 0.21268 0.65442 0.75045 0.62249 0.59154 0.80379 0.63542 0.74106 1.22733 0.97776 1.00893 1.07628 0.85694 1.79248 1.79385 1.80853 0.21226 0.21184 0.20980 0.61798 0.63824 0.82333 0.45268 0.46717 0.86560 0.74232 1.22719 0.95535 1.02626 1.02496 0.46726 1.82702 1.83151 1.83049 0.16648 0.16492 0.16509 0.51797 0.58248 0.56288 0.30630 0.38908 0.25798 1.13248 0.85935 0.94065 0.96363 1.05135 1.04429 1.28811 0.38595 0.32112 0.51811 1.13273 0.85910 0.96229 1.02432 1.13626 1.19482 0.97130 0.47372 0.50977 0.35993 1.17416 0.81436 0.71836 0.81207 0.95384 0.84878 0.95179 0.21841 0.15327 0.23046 1.17446 0.81427 0.74986 0.59798 0.91713 0.68591 0.96495 0.07972 0.04329 0.17623 1.17440 0.81420 0.71126 0.90833 0.79430 0.90764 0.91536 0.13770 0.26141 0.24941 1.17436 0.81427 0.72085 0.75797 0.90638 0.79878 0.92469 0.10531 0.12750 0.24775 1.17423 0.81437 0.72761 0.67579 0.86044 0.92478 0.93161 0.11467 0.20802 0.22394 1.17423 0.81440 0.72366 0.68405 0.86937 0.90903 0.93108 0.13228 0.19686 0.21516 0.49945 0.22473 0.50029 0.23387 0.49905 0.21399 0.51378 0.25504 0.51233 0.26943 0.50652 0.18695 0.49451 0.15732 0.50876 0.21474 0.51011 0.24377 0.50671 0.28304 0.50858 0.25982 0.50848 0.25956 0.50859 0.26269 0.50868 0.25985 0.50850 0.27061 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 S S P O O C C C C C C H H H H H H H H H H H H H H H -0.016582 0.217939 0.954439 -0.505024 -0.624235 -0.875518 -0.203801 -0.874017 -0.577859 -0.655445 -0.650130 0.275812 0.265837 0.286957 0.231182 0.218239 0.306536 0.348165 0.276496 0.246126 0.210250 0.231609 0.231959 0.228711 0.231472 0.220883 0.00000 -7.55684402e-01 -4.45747744e-01 -1.38628166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9208 -1.1330 -0.3524 2.2577 -89.0626 -80.4317 -99.9124 -8.0446 2.8084 1.1827 0.7396 9.3705 -10.1101 -8.0446 2.8084 1.1827 -131.6082 -132.3356 56.6991 -52.5659 -56.5090 34.6428 -42.7440 -54.9250 19.2250 -1.7190 -3862.8279 -1005.7717 -488.7798 36.1806 67.0347 174.8027 85.7118 54.3038 104.3116 -787.2856 -726.7181 -257.1188 36.9793 2.4361 64.2658 0 -1524.7125764 5.652E-9 1.174E-5 0.5498981,6.9667441,-7.5166421,-5.9809408,2.0879678,0.8792856 C01 [X(C6H15O2P1S2)] -0.7556844 -0.4457477 -0.1386282 @ 0.000007677 -0.000003653 0.000013529 -0.000006245 -0.000003166 0.000014564 0.000059897 -0.000018898 0.000012436 -0.000040632 0.000012951 -0.000001361 -0.000010189 -0.000000927 -0.000014130 -0.000010435 0.000006966 0.000009778 -0.000004318 0.000018438 -0.000026740 0.000010614 -0.000013122 -0.000006123 0.000004768 -0.000005052 -0.000008737 -0.000002270 0.000000679 0.000004221 -0.000002632 -0.000010066 -0.000007674 -0.000009099 -0.000001261 0.000001741 0.000001881 -0.000002538 -0.000000029 -0.000000771 0.000008429 -0.000002046 0.000004338 -0.000001482 0.000005469 -0.000002736 0.000007826 -0.000002320 -0.000005394 -0.000001072 0.000000912 0.000009410 0.000001291 -0.000006344 -0.000014821 -0.000004306 0.000003701 0.000005557 -0.000004703 0.000006698 -0.000003531 0.000015621 -0.000007795 0.000006711 0.000013164 -0.000003826 0.000004508 0.000011166 -0.000004556 -0.000001834 -0.000013599 0.000002213 0.000005100 -0.000006128 0.000002942 -0.000005553 -0.000006556 0.000013475 199.1667609999999 AuxInfo=1/0/N:10,6,7,5,4,3;11,9,8,1,2/CRV:4.1;4.1/rA:26S1SPOO1CCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2;s2;s7;s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000214723 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H15O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.1667609999999 0 1 AuxInfo=1/0/N:10,6,7,5,4,3;11,9,8,1,2/CRV:4.1;4.1/rA:26S1SPOO1CCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2;s2;s7;s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8428.inp" -scrdir="/scratch/" chk=000214723-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 000214723 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 32 32 31 16 16 12 12 12 12 12 12 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 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 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 (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| 0.000527 0.000096 0.073500 0.033641 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.444081e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.6589241123 164 360 164 57 57 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 26 26 26 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 0 199.1667609999999 AuxInfo=1/0/N:10,6,7,5,4,3;11,9,8,1,2/CRV:4.1;4.1/rA:26S1SPOO1CCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2;s2;s7;s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.182333 0.000000 2.323840 4.501104 0.000000 3.250627 5.953012 1.738428 0.000000 3.251129 4.299944 1.605447 2.845901 0.000000 3.376536 5.438128 1.854237 2.723723 2.959068 0.000000 3.749523 6.285825 2.776195 1.489946 3.399731 4.159369 0.000000 1.914379 1.859707 3.173069 4.353096 3.124183 4.564402 4.486507 0.000000 3.644736 1.898791 4.095861 5.797464 3.734187 4.551244 6.481459 2.857966 0.000000 4.983957 7.730479 4.061690 2.414327 4.819367 5.074205 1.525880 5.926663 7.936757 0.000000 5.063949 2.807583 5.561567 7.282574 5.145343 5.760790 8.011822 4.248439 1.534881 9.462114 0.000000 3.419966 5.869500 2.447233 2.854983 3.847201 1.099983 4.296286 4.961891 5.187542 4.992090 6.375316 0.000000 3.547846 5.009095 2.440919 3.700612 3.197808 1.100162 5.061485 4.513592 3.851809 6.095033 4.892252 1.802903 0.000000 4.359273 6.336974 2.440384 2.924635 3.223452 1.101208 4.353986 5.415036 5.316795 5.110010 6.471883 1.803377 1.805250 0.000000 4.264228 6.348501 3.018711 2.123734 3.086393 4.534233 1.105977 4.578073 6.469126 2.193233 7.977339 4.905442 5.355042 4.596276 0.000000 3.182246 5.693040 2.965298 2.121895 3.626781 4.512030 1.108322 3.851397 6.189996 2.193450 7.720322 4.571522 5.294685 4.941538 1.804790 0.000000 2.467421 2.422615 3.940082 4.804623 3.917917 5.460863 4.620881 1.099116 3.827224 5.975766 5.101995 5.759091 5.519107 6.299740 4.723035 3.793335 0.000000 2.464500 2.474173 2.789547 4.017145 2.255405 4.336619 4.119841 1.105231 2.913493 5.633157 4.359100 4.935398 4.341836 5.016024 3.974391 3.692562 1.818417 0.000000 3.889823 2.470086 3.801642 5.490412 3.042456 4.433870 6.107094 2.930085 1.102850 7.593227 2.201244 5.245244 3.841396 5.030082 5.924952 5.936635 3.908229 2.562888 0.000000 3.153576 2.458019 3.554988 5.245803 3.587910 3.686915 6.121604 3.007288 1.104605 7.493966 2.195870 4.226729 2.921354 4.532559 6.257746 5.888835 4.051343 3.157046 1.798193 0.000000 5.636316 8.218648 4.917994 3.389119 5.490754 6.099277 2.167188 6.368754 8.599412 1.105706 10.133842 6.049678 7.087418 6.154622 2.540463 2.544960 6.245142 6.074499 8.226309 8.255063 0.000000 4.919039 7.895310 4.309242 2.665197 5.358302 5.090106 2.176262 6.144365 8.151883 1.103075 9.659376 4.770603 6.119971 5.231341 3.107613 2.533151 6.185257 6.030570 7.947674 7.601642 1.793172 0.000000 5.672568 8.376619 4.342893 2.662680 5.009695 5.104092 2.175590 6.621050 8.362699 1.103208 9.862772 5.082982 6.166766 4.902693 2.536739 3.108108 6.792417 6.206397 7.937790 7.886299 1.791919 1.791280 0.000000 5.231849 2.992925 6.074865 7.753650 5.900113 6.162931 8.511449 4.601397 2.193711 9.919417 1.104711 6.616220 5.270865 6.973238 8.598018 8.134933 5.374378 4.948035 3.120558 2.550636 10.604052 10.005991 10.381297 0.000000 5.709829 3.013646 6.222503 7.922279 5.586608 6.631577 8.505288 4.560395 2.192264 9.998392 1.104293 7.303992 5.823884 7.300235 8.363814 8.175686 5.279146 4.600029 2.550807 3.116333 10.587154 10.274530 10.422755 1.789957 0.000000 5.654286 3.802471 5.784638 7.520907 5.332805 5.704044 8.383475 5.031984 2.175822 9.801500 1.105692 6.381884 4.737410 6.285137 8.319918 8.225358 5.973514 4.995450 2.555456 2.543249 10.541076 10.015613 10.090472 1.787737 1.787184 0.000000 C6H15O2PS2 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 0 199.1667609999999 AuxInfo=1/0/N:10,6,7,5,4,3;11,9,8,1,2/CRV:4.1;4.1/rA:26S1SPOO1CCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2;s2;s7;s9;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2825334 0.3318508 0.2991921 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= 5886 NPrTT= 27301 LenC2= 5228 LenP2D= 15633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.36D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1524.23538050826 -1523.67529918620 0.560081322061 -1524.24808134383 -0.572782157623 -1524.54512623158 -0.297044887754 -1524.68902667438 -0.143900442802 -1524.70649706769 -0.017470393303 -1524.71206366453 -0.005566596848 -1524.71260901178 -0.000545347244 -1524.71262647076 -0.000017458978 -1524.71262873254 -0.000002261781 -1524.71252424015 0.000104492390 -1524.71252029300 0.000003947149 -1524.71252495503 -0.000004662034 -1524.71252493353 0.000000021506 -1524.71252498844 -0.000000054919 -1524.71252499011 -0.000000001663 -1524.71252499049 -0.000000000381 -1524.71252499053 -0.000000000044 -1524.71252499051 0.000000000022 -1524.71252499 19 1.519528398178e+03 -5.534858752101e+03 1.526958904820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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=93790972. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.53D-15 1.23D-09 XBig12= 2.41D+02 6.81D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.53D-15 1.23D-09 XBig12= 5.10D+01 1.26D+00. 78 vectors produced by pass 2 Test12= 7.53D-15 1.23D-09 XBig12= 3.80D-01 7.80D-02. 78 vectors produced by pass 3 Test12= 7.53D-15 1.23D-09 XBig12= 1.80D-04 1.60D-03. 43 vectors produced by pass 4 Test12= 7.53D-15 1.23D-09 XBig12= 1.84D-08 1.59D-05. 4 vectors produced by pass 5 Test12= 7.53D-15 1.23D-09 XBig12= 2.27D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 7.53D-15 1.23D-09 XBig12= 4.49D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.321 3.163 131.591 -1.347 1.763 104.073 269.171 26.327 243.831 -7.823 30.848 232.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.400S 2017-11-25T00:36:18.000+01:00 -88.09434 -88.07776 -76.47784 -18.79493 -18.75125 -9.95980 -9.95009 -9.92973 -9.92306 -9.89656 -9.89368 -7.69445 -7.67873 -6.45050 -5.71730 -5.71344 -5.70413 -5.70212 -5.69738 -5.68764 -4.66768 -4.66659 -4.66491 -0.94882 -0.88192 -0.74425 -0.71233 -0.69675 -0.68074 -0.63957 -0.57781 -0.56725 -0.52831 -0.51206 -0.44485 -0.43125 -0.41825 -0.40741 -0.40497 -0.39997 -0.39402 -0.38533 -0.36184 -0.35011 -0.34591 -0.33905 -0.33107 -0.31985 -0.31612 -0.30601 -0.30094 -0.27416 -0.25091 -0.24429 -0.23848 -0.21806 -0.18968 -0.08247 -0.02862 -0.00948 0.01521 0.02592 0.03247 0.04997 0.07339 0.09259 0.10409 0.11041 0.11429 0.12041 0.14603 0.14847 0.15558 0.16223 0.16437 0.16802 0.17364 0.17802 0.18570 0.18702 0.19070 0.19969 0.22919 0.23697 0.24259 0.25778 0.26501 0.27019 0.27339 0.27906 0.28661 0.29198 0.29539 0.30979 0.32302 0.33358 0.34146 0.39415 0.42013 0.43868 0.46277 0.48851 0.52795 0.53014 0.54705 0.58391 0.59693 0.61412 0.62841 0.65728 0.69042 0.70432 0.72843 0.75103 0.79336 0.82205 0.82956 0.83999 0.87160 0.87966 0.89861 0.90914 0.95492 0.97356 0.99057 1.02976 1.04543 1.05555 1.06657 1.07061 1.07211 1.08239 1.08946 1.10510 1.14224 1.16762 1.18598 1.24073 1.26783 1.44051 1.60476 4.65458 4.71904 4.74600 5.12348 5.13572 5.14816 5.15865 5.18960 5.24633 6.23276 7.28275 7.41653 22.47801 22.49393 22.54364 22.54734 22.61305 22.63288 41.43640 41.48152 166.59655 191.50184 191.65328 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 S S P O O C C C C C C H H H H H H H H H H H H H H H -0.016618 0.217962 0.954719 -0.505001 -0.624298 -0.875535 -0.204060 -0.874045 -0.577935 -0.655429 -0.650130 0.275805 0.265829 0.286951 0.231230 0.218301 0.306549 0.348161 0.276518 0.246140 0.210250 0.231611 0.231959 0.228709 0.231475 0.220882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S P O O C C C C C C -0.016618 0.217962 0.954719 -0.505001 -0.624298 -0.046950 0.245471 -0.219336 -0.055277 0.018390 0.030936 0.00000 6.69218147e-01 5.01018848e-01 -3.00647801e-01 1.77320533e+02 3.16325138e+00 1.31590534e+02 -1.34709736e+00 1.76264979e+00 1.04073420e+02 -14.7197 -8.5133 -6.8038 -0.0007 0.0017 0.0026 13.2041 19.3906 38.7560 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 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 11.8390 19.1277 38.6120 49.2919 61.2607 75.1929 113.9288 125.5086 156.5915 165.5674 194.3782 216.6030 231.6735 237.8876 247.8948 261.5899 290.5597 331.8160 354.1318 386.7648 419.9028 576.9410 619.5490 644.7233 670.3826 713.5986 785.7662 812.4519 837.4948 885.1066 931.3834 952.4388 997.0497 1023.4296 1029.3469 1037.1599 1067.7947 1107.7365 1135.9802 1177.2863 1236.8569 1256.7398 1258.4955 1285.9328 1341.2235 1356.1113 1395.6250 1395.8021 1403.2286 1430.2405 1432.4638 1458.8210 1459.5591 1470.9748 1477.5651 1483.2074 1487.7957 2979.9027 2986.0588 2995.6716 3002.9706 3010.9333 3024.2565 3047.9666 3075.1415 3080.7467 3092.3561 3101.8079 3109.1602 3129.1840 3146.8438 3153.7600 3.7323 4.1927 3.0607 2.2993 3.0045 2.6026 4.1560 5.4277 1.0610 3.1740 3.5712 2.8924 2.5892 1.2670 1.7945 3.3090 5.8150 4.4467 3.8939 6.7927 7.5270 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