Gaussian 09 GINC-KIMIK2102 CBGUSER 000144805 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.15850319999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,6,5,13,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22SFO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s5s6;s1;s5;s5;s9;s10;s2s11s12;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30435.inp" -scrdir="/scratch/" chk=000144805.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 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 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 3 4 6 8 13 7 9 10 7 14 15 16 17 18 11 19 12 20 13 21 13 22 1.453 1.4531 1.7216 1.7757 1.3395 1.4544 1.3949 1.3949 1.3495 1.0835 1.0885 1.0918 1.0918 1.0923 1.3948 1.0874 1.3949 1.0869 1.3949 1.086 1.3948 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 7 9 1 1 7 5 5 6 1 1 1 16 16 17 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 8 6 8 8 9 10 10 7 14 14 6 15 15 16 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 120.3145 109.1899 107.0656 109.1936 107.054 102.5292 120.0416 119.9564 120.0021 117.773 119.2923 122.9311 125.4176 115.1994 119.369 109.1167 109.1165 108.0705 110.8788 109.8015 109.8021 119.9961 120.9951 119.0087 119.9967 121.9576 118.0386 120.006 120.0312 119.9628 120.0036 120.0434 119.9525 120.0099 119.9945 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 3 4 4 4 6 6 6 9 9 10 10 7 7 10 10 7 7 9 9 1 1 14 14 5 5 19 19 5 5 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 14 7 14 7 14 16 17 18 16 17 18 16 17 18 6 15 6 15 11 19 11 19 12 20 12 20 5 15 5 15 13 21 13 21 13 22 13 22 2 12 2 12 2 11 2 11 -66.6998 112.6268 66.6978 -113.9757 179.9932 -0.6802 -175.4798 -54.1916 65.1646 54.2457 175.534 -65.1098 -60.6169 60.6713 -179.9724 -148.9119 29.7122 31.1065 -150.2693 -179.9724 0.1077 0.0092 -179.9107 179.9812 0.968 -0.0004 -179.0136 179.5772 1.0057 0.277 -178.2945 -0.0135 179.9929 179.908 -0.0855 -0.0041 -179.7669 179.0473 -0.7154 179.9169 0.0091 -0.0896 -179.9974 -179.9081 -0.0002 -0.1451 179.7628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 25499 LenC2= 4497 LenP2D= 15093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.87D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00352 0.00395 0.01931 0.02033 0.02138 0.02153 0.02157 0.02157 0.02161 0.02165 0.02169 0.02221 0.02611 0.03146 0.06431 0.06652 0.08838 0.09018 0.11765 0.13833 0.15321 0.15639 0.15932 0.16001 0.16025 0.16051 0.16181 0.16761 0.17624 0.19711 0.21990 0.22604 0.23225 0.23665 0.24640 0.24939 0.25318 0.27143 0.30074 0.34619 0.34696 0.34748 0.35100 0.35132 0.35278 0.35360 0.35516 0.36276 0.37339 0.40539 0.42329 0.42715 0.46576 0.46747 0.48006 0.49643 0.54977 0.57850 0.94453 RFO step: Lambda=-9.38841036D-08. 1 2 3 0.00177683 0.00000412 0.00000000 0.00000399 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.10109 3.09269 3.56274 3.61957 2.65514 2.78041 2.69080 2.69325 2.55988 2.06529 2.08511 2.07631 2.07533 2.07699 2.66314 2.07066 2.65793 2.06888 2.65542 2.06622 2.66226 2.06669 2.13407 1.86781 1.86510 1.87528 1.86739 1.83340 2.06480 2.14660 2.07178 2.04262 1.95877 2.27698 2.22101 2.04008 2.02202 1.87071 1.86718 1.82745 1.97427 1.95436 1.95910 2.11590 2.08316 2.08412 2.10992 2.09720 2.07605 2.05902 2.12661 2.09755 2.06525 2.12649 2.09144 2.07192 2.06678 2.14449 0.04464 -3.00279 2.36526 -0.68217 -1.93375 1.30200 -3.02703 -0.90454 1.17770 0.94297 3.06546 -1.13549 -1.04674 1.07575 -3.12520 -3.11801 0.03805 0.02537 -3.10176 3.13896 -0.00524 -0.00435 3.13464 -3.13923 0.00895 0.00416 -3.13085 -3.07642 0.05084 -0.04947 3.07779 0.00100 3.14038 -3.13799 0.00139 -0.00064 -3.13891 3.13444 -0.00383 -3.14052 0.00273 0.00324 -3.13669 3.14034 -0.00291 -0.00451 3.13543 -0.00002 -0.00005 0.00003 -0.00002 0.00009 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00021 0.00037 -0.00003 0.00004 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00009 -0.00001 0.00004 -0.00003 0.00004 0.00000 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00010 -0.00006 -0.00042 -0.00042 0.00043 0.00045 0.00007 -0.00011 0.00004 0.00004 -0.00019 0.00018 -0.00018 0.00024 -0.00006 0.00016 -0.00057 0.00028 0.00004 0.00012 -0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00008 0.00010 0.00002 0.00004 -0.00006 0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00004 0.00094 0.00078 0.00072 0.00056 0.00124 0.00108 0.00278 0.00260 0.00242 0.00265 0.00247 0.00229 0.00273 0.00256 0.00238 -0.00075 -0.00055 -0.00100 -0.00080 -0.00020 0.00001 0.00004 0.00025 0.00008 0.00006 -0.00017 -0.00019 -0.00014 -0.00033 0.00003 -0.00016 0.00005 0.00005 -0.00016 -0.00016 0.00022 -0.00003 0.00023 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00015 -0.00013 0.00009 0.00011 0.00004 0.00000 0.00006 -0.00007 0.00006 -0.00005 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00007 0.00013 0.00024 -0.00016 -0.00008 -0.00006 0.00005 0.00000 -0.00015 0.00030 -0.00012 -0.00005 0.00012 -0.00008 0.00011 0.00006 -0.00015 -0.00010 0.00000 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00063 -0.00093 -0.00060 -0.00090 -0.00072 -0.00101 0.00265 0.00262 0.00267 0.00276 0.00273 0.00278 0.00259 0.00257 0.00261 -0.00054 -0.00005 -0.00033 0.00016 0.00020 -0.00004 0.00000 -0.00024 -0.00003 -0.00008 0.00018 0.00013 0.00042 -0.00006 0.00081 0.00033 -0.00008 -0.00014 0.00016 0.00010 -0.00026 -0.00004 -0.00022 0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00020 0.00018 -0.00002 -0.00004 -0.00013 -0.00021 0.00042 -0.00009 0.00010 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00007 0.00001 0.00003 -0.00007 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00013 -0.00029 -0.00018 0.00027 0.00037 0.00001 -0.00005 0.00004 -0.00012 0.00010 0.00006 -0.00023 0.00036 -0.00013 0.00028 -0.00051 0.00013 -0.00007 0.00012 0.00003 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00009 0.00001 0.00006 -0.00006 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00031 -0.00015 0.00012 -0.00034 0.00052 0.00006 0.00542 0.00522 0.00509 0.00541 0.00520 0.00507 0.00533 0.00512 0.00499 -0.00129 -0.00060 -0.00133 -0.00065 -0.00001 -0.00003 0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00006 0.00028 -0.00039 0.00084 0.00017 -0.00003 -0.00008 0.00000 -0.00006 -0.00005 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00007 0.00008 3.10096 3.09248 3.56317 3.61948 2.65524 2.78040 2.69081 2.69322 2.55988 2.06530 2.08517 2.07632 2.07537 2.07693 2.66318 2.07065 2.65794 2.06890 2.65543 2.06623 2.66228 2.06670 2.13409 1.86768 1.86482 1.87510 1.86766 1.83377 2.06481 2.14655 2.07183 2.04251 1.95888 2.27703 2.22077 2.04044 2.02188 1.87099 1.86667 1.82758 1.97420 1.95448 1.95914 2.11587 2.08319 2.08412 2.10989 2.09714 2.07614 2.05903 2.12667 2.09749 2.06527 2.12647 2.09143 2.07194 2.06677 2.14447 0.04495 -3.00294 2.36538 -0.68251 -1.93323 1.30206 -3.02161 -0.89932 1.18278 0.94838 3.07067 -1.13042 -1.04141 1.08088 -3.12021 -3.11930 0.03744 0.02404 -3.10240 3.13895 -0.00527 -0.00431 3.13465 -3.13919 0.00894 0.00416 -3.13090 -3.07614 0.05045 -0.04863 3.07796 0.00097 3.14030 -3.13800 0.00133 -0.00069 -3.13898 3.13445 -0.00384 -3.14053 0.00271 0.00329 -3.13665 3.14039 -0.00285 -0.00444 3.13551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.008339 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.745121e-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 1 1 1 1 2 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 3 4 6 8 13 7 9 10 7 14 15 16 17 18 11 19 12 20 13 21 13 22 1.641 1.6366 1.8853 1.9154 1.405 1.4713 1.4239 1.4252 1.3546 1.0929 1.1034 1.0987 1.0982 1.0991 1.4093 1.0957 1.4065 1.0948 1.4052 1.0934 1.4088 1.0936 -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 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 3 3 3 4 4 6 7 7 9 1 1 7 5 5 6 1 1 1 16 16 17 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 8 6 8 8 9 10 10 7 14 14 6 15 15 16 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 122.2731 107.0174 106.8625 107.4454 106.9935 105.0463 118.3044 122.9911 118.7045 117.0337 112.2295 130.4611 127.2543 116.8879 115.853 107.184 106.9815 104.7051 113.1173 111.9766 112.2483 121.2321 119.3564 119.4114 120.8896 120.1606 118.9488 117.9733 121.8458 120.1808 118.3299 121.8391 119.8307 118.7123 118.4176 122.87 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 3 4 4 4 6 6 6 9 9 10 10 7 7 10 10 7 7 9 9 1 1 14 14 5 5 19 19 5 5 20 20 9 9 21 21 10 10 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 14 7 14 7 14 16 17 18 16 17 18 16 17 18 6 15 6 15 11 19 11 19 12 20 12 20 5 15 5 15 13 21 13 21 13 22 13 22 2 12 2 12 2 11 2 2.5576 -172.0473 135.5192 -39.0857 -110.7959 74.5992 -173.4361 -51.8263 67.477 54.0281 175.638 -65.0588 -59.9736 61.6362 -179.0606 -178.649 2.1799 1.4536 -177.7176 179.8489 -0.3001 -0.2491 179.6019 -179.8648 0.5127 0.2381 -179.3843 -176.2659 2.9127 -2.8344 176.3441 0.0573 179.9305 -179.7937 0.0796 -0.0368 -179.8465 179.5901 -0.2196 -179.9388 0.1562 0.1858 -179.7193 179.9281 -0.1665 -0.2582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.15850319999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,5,13,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22SFO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s5s6;s1;s5;s5;s9;s10;s2s11s12;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.118732 0.000000 1.452980 8.566276 0.000000 1.453134 8.575010 2.520747 0.000000 4.037776 4.129269 4.528618 4.533622 0.000000 1.721579 6.459872 2.592185 2.592364 2.492284 0.000000 2.636344 5.583661 3.163906 3.164047 1.454393 1.349540 0.000000 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15.6440 -4768.2998 -453.6387 -231.9953 247.5484 -117.7665 -3.8185 4.8833 -15.6204 1.5415 -809.1752 -883.0265 -127.4051 -39.9375 20.1893 0.9267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.15850319999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,5,13,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22SFO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s5s6;s1;s5;s5;s9;s10;s2s11s12;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.403495 0.000000 1.641025 8.574279 0.000000 1.636580 9.269378 2.870437 0.000000 4.211937 4.211828 4.428164 5.234242 0.000000 1.885323 6.619011 2.838719 2.843039 2.532372 0.000000 2.776880 5.682227 3.003882 3.941059 1.471328 1.354632 0.000000 1.915393 9.294083 2.860985 2.859972 5.246630 3.016301 3.930882 0.000000 5.219157 3.694504 5.030046 6.359316 1.423911 3.773223 2.485776 6.252372 0.000000 4.941058 3.695166 5.517928 5.697229 1.425206 3.069769 2.545512 5.849155 2.451145 0.000000 6.563498 2.417788 6.437472 7.628824 2.468710 4.990902 3.793109 7.546051 1.409275 2.839504 0.000000 6.338569 2.417207 6.824665 7.077650 2.463280 4.473518 3.827828 7.208794 2.831499 1.406517 2.471464 0.000000 7.002855 1.405042 7.182004 7.903508 2.806797 5.234528 4.277242 7.925666 2.412129 2.417370 1.405188 1.408808 0.000000 2.511557 6.683268 3.788588 2.964793 2.974379 1.092905 2.225070 3.356902 4.363028 2.990745 5.404579 4.358012 5.365723 0.000000 2.779567 6.231594 2.376988 4.118752 2.202425 2.087117 1.103390 3.973190 2.659523 3.505841 4.067549 4.665311 4.852200 3.130885 0.000000 2.473755 9.321725 3.770996 3.001778 5.442328 3.154977 4.268783 1.098735 6.597658 5.780482 7.802682 7.115321 7.991649 3.124144 4.569935 0.000000 2.470534 8.911643 2.981015 3.768205 4.984792 3.166997 3.766172 1.098219 5.837755 5.692124 7.104842 6.980877 7.568281 3.665766 3.705205 1.833250 0.000000 2.438345 10.315742 3.073856 3.052844 6.206262 3.939363 4.822792 1.099096 7.148279 6.877971 8.483419 8.251275 8.934855 4.309007 4.707310 1.821834 1.824316 0.000000 5.147497 4.581673 4.619075 6.399318 2.181279 4.034561 2.680436 6.195465 1.095748 3.444073 2.168725 3.927235 3.407955 4.829631 2.381711 6.712283 5.717972 6.985106 0.000000 4.649661 4.573977 5.534141 5.188442 2.190366 2.796244 2.791276 5.466958 3.448372 1.094805 3.934251 2.160454 3.408438 2.341505 3.876775 5.220240 5.466083 6.500563 4.355874 0.000000 7.404639 2.645498 7.091472 8.524567 3.468388 5.943957 4.677469 8.383999 2.192630 3.932618 1.093395 3.453377 2.171378 6.436620 4.762484 8.718654 7.876199 9.280115 2.524415 5.027270 0.000000 7.058017 2.637150 7.706028 7.650437 3.464627 5.175981 4.731280 7.851903 3.924747 2.190271 3.450538 1.093643 2.171092 4.852803 5.647249 7.623026 7.684977 8.911339 5.020471 2.513537 4.337609 0.000000 2.1875413 0.2395836 0.2288806 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 25499 LenC2= 4444 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.88D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -995.152549520134 -995.118062513914 0.034487006219 -995.514786931721 -0.396724417807 -995.570218648386 -0.055431716665 -995.630926147711 -0.060707499325 -995.635600074969 -0.004673927258 -995.636294273564 -0.000694198596 -995.636362238275 -0.000067964711 -995.636366718140 -0.000004479866 -995.636373050365 -0.000006332224 -995.636372589461 0.000000460903 -995.636373270645 -0.000000681184 -995.636373323539 -0.000000052894 -995.636373355147 -0.000000031608 -995.636373357909 -0.000000002762 -995.636373358035 -0.000000000126 -995.636373358051 -0.000000000017 -995.636373358055 -0.000000000004 -995.636373358 18 9.937783204258e+02 -4.062434011017e+03 1.213870582634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75532200e-01 -1.36148797e+00 7.24119308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030973687 -0.104227615 0.053857512 0.046807344 -0.006785087 0.003139001 -0.037311923 0.154257647 0.101506309 -0.039902363 0.004990014 -0.184286465 -0.020431707 -0.002047638 -0.001499340 0.056892349 -0.012444474 0.002699604 0.000700970 0.004595687 0.001799835 -0.018715370 -0.037168633 0.019727408 0.007786699 0.010119203 -0.002561644 0.010230693 -0.013737830 0.002403417 0.008801370 0.013111673 0.002033994 0.004193159 -0.015210139 -0.000054429 -0.040741944 0.006670217 -0.002329938 -0.000930142 -0.005914839 0.004169468 -0.004811521 0.007383534 -0.001467706 -0.000069327 -0.005405357 -0.002116500 0.000046208 -0.001319281 0.005647671 -0.004016299 0.002344948 -0.001205384 -0.003259266 0.004151121 -0.000121443 -0.005057078 -0.002174734 -0.001695001 0.004938977 0.003887069 0.000703940 0.003875486 -0.005075485 -0.000350310 0.184286465 0.038347494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.722974047625 -995.722982719446 -0.000008671822 -995.722982122063 0.000000597383 -995.722982798840 -0.000000676776 -995.722982807944 -0.000000009104 -995.722982813413 -0.000000005469 -995.722982814798 -0.000000001385 -995.722982814871 -0.000000000073 -995.722982814873 -0.000000000002 -995.722982815 9 9.918496576697e+02 -3.987209701785e+03 1.177822776451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 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 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 -88.293035 -24.294160 -18.758472 -18.756978 -10.016282 -9.958196 -9.955127 -9.953798 -9.952139 -9.946003 -9.945047 -9.943683 -9.942319 -7.885234 -5.904908 -5.903202 -5.902460 -1.123532 -0.963147 -0.870757 -0.820736 -0.764862 -0.723463 -0.717677 -0.695090 -0.624546 -0.596292 -0.573409 -0.535100 -0.508470 -0.480918 -0.467889 -0.448339 -0.431024 -0.429774 -0.424995 -0.414429 -0.412769 -0.403509 -0.389551 -0.376064 -0.363351 -0.357940 -0.353220 -0.325175 -0.300306 -0.264842 -0.246340 -0.239650 -0.236266 -0.231600 -0.227176 -0.110634 -0.073966 -0.071554 -0.031704 -0.012974 -0.005932 0.014652 0.031625 0.067455 0.077123 0.084867 0.098755 0.118760 0.124770 0.134087 0.138060 0.146262 0.153246 0.170506 0.187455 0.208449 0.221010 0.224359 0.235486 0.238931 0.260205 0.272765 0.277085 0.288418 0.294732 0.301863 0.312493 0.333773 0.336285 0.339398 0.359069 0.362061 0.376744 0.386353 0.396460 0.399181 0.412762 0.416765 0.436636 0.465830 0.470264 0.481840 0.520000 0.546424 0.557616 0.571123 0.594189 0.602977 0.626938 0.636141 0.678672 0.700070 0.710933 0.713994 0.736827 0.754022 0.773124 0.815627 0.838782 0.845266 0.873061 0.880664 0.890548 0.921433 0.943759 0.952337 0.959979 1.008705 1.025357 1.028264 1.058454 1.078396 1.090890 1.148574 1.169205 1.260491 1.274589 1.346788 1.361218 1.420155 1.514958 1.910365 5.053071 5.076991 5.109534 7.330484 22.228066 22.429328 22.494671 22.520960 22.532750 22.595195 22.659659 22.692526 22.738060 41.407460 41.437903 52.969336 191.566233 121.098166 37.167799 29.119698 29.119808 15.957679 15.953157 15.954728 15.954837 15.954241 15.954668 15.954860 15.954405 15.954355 18.405633 17.468481 17.473919 17.475412 3.668991 2.577179 2.836539 1.546665 1.729786 1.944346 1.626206 1.691830 2.023598 1.507536 2.029348 1.602841 1.673407 1.718058 1.661561 1.556243 1.701838 1.495531 1.431044 1.177968 2.077967 1.324378 1.730408 2.234905 1.859627 1.427135 1.929995 2.214208 1.445122 1.143193 2.152305 1.681500 2.214117 2.294922 2.072685 1.573774 1.625086 2.868135 2.009767 2.636101 2.293159 2.716329 2.510129 1.133210 1.757487 1.304510 1.474811 1.413909 1.288763 1.185840 1.017306 1.331774 1.346319 1.461407 1.124925 1.420379 1.456917 1.201013 1.431668 1.307656 1.374070 1.543177 1.710246 1.274956 1.396614 1.294443 1.596047 1.568723 1.801542 1.751481 2.233008 1.553616 2.009063 1.951762 1.850032 1.677733 2.423101 1.591641 2.045561 1.697216 1.944639 2.416872 2.497536 2.380013 2.736713 2.838013 2.723470 3.118927 2.151326 2.524903 2.213680 2.501585 2.242778 2.547734 2.547885 2.697222 2.604706 2.595436 2.927221 2.899370 3.373829 2.790380 3.022883 2.889262 3.013320 3.024024 2.952772 2.988543 2.807375 2.821544 2.771351 3.172536 3.037312 2.604561 2.785659 2.831585 2.912993 3.499123 4.135911 2.918556 4.526437 6.413690 13.872026 13.842125 13.858218 29.729141 57.407284 57.401611 57.398426 57.398141 57.406934 57.401562 57.397772 57.398247 57.380252 105.859542 105.855303 135.435055 495.322438 9.918496576697D+02 PT1836S 2017-07-20T00:25:23.000+02:00 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 S F O O C C C C C C C C C H H H H H H H H H 1.086198 -0.161408 -0.590500 -0.589471 0.479611 -0.488449 -0.159956 -0.802657 -0.362249 -0.352596 -0.379020 -0.386811 0.321694 0.278521 0.266027 0.259613 0.261302 0.289974 0.257715 0.249527 0.262629 0.260307 0.00000 -9.95820 -9.95513 -9.95380 -9.95214 -9.94600 -9.94505 -9.94368 -9.94232 -7.88523 -5.90491 -5.90320 -5.90246 -1.12353 -0.96315 -0.87076 -0.82074 -0.76486 -0.72346 -0.71768 -0.69509 -0.62455 -0.59629 -0.57341 -0.53510 -0.50847 -0.48092 -0.46789 -0.44834 -0.43102 -0.42977 -0.42500 -0.41443 -0.41277 -0.40351 -0.38955 -0.37606 -0.36335 -0.35794 -0.35322 -0.32518 -0.30031 -0.26484 -0.24634 -0.23965 -0.23627 -0.23160 -0.22718 -0.11063 -0.07397 -0.07155 -0.03170 -0.01297 -0.00593 0.01465 0.03163 0.06745 0.07712 0.08487 0.09875 0.11876 0.12477 0.13409 0.13806 0.14626 0.15325 0.17051 0.18745 0.20845 0.22101 0.22436 0.23549 0.23893 0.26021 0.27276 0.27709 0.28842 0.29473 0.30186 0.31249 0.33377 0.33629 0.33940 0.35907 0.36206 0.37674 0.38635 0.39646 0.39918 0.41276 0.41676 0.43664 0.46583 0.47026 0.48184 0.52000 0.54642 0.55762 0.57112 0.59419 0.60298 0.62694 0.63614 0.67867 0.70007 0.71093 0.71399 0.73683 0.75402 0.77312 0.81563 0.83878 0.84527 0.87306 0.88066 0.89055 0.92143 0.94376 0.95234 0.95998 1.00871 1.02536 1.02826 1.05845 1.07840 1.09089 1.14857 1.16921 1.26049 1.27459 1.34679 1.36122 1.42016 1.51496 1.91037 5.05307 5.07699 5.10953 7.33048 22.22807 22.42933 22.49467 22.52096 22.53275 22.59520 22.65966 22.69253 22.73806 41.40746 41.43790 52.96934 191.56623 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22741 0.97721 1.00611 1.13561 0.59836 1.79786 1.79683 1.79715 0.20935 0.20843 0.20907 0.70842 0.70449 0.70236 0.50184 0.32728 0.41482 1.13099 0.86132 1.02687 0.91628 1.09612 1.42606 1.39317 0.34162 0.49675 0.50444 1.13287 0.85894 0.97640 1.02386 1.23298 0.80697 1.21960 0.51727 0.28353 0.51561 1.13288 0.85893 0.97754 1.02600 1.17570 1.11892 0.96032 0.47992 0.46275 0.35784 1.17435 0.81398 0.75668 0.42051 0.89677 0.90992 0.80115 -0.12571 -0.31698 0.17599 1.17444 0.81401 0.74169 0.69925 0.79937 0.93949 0.84368 0.04798 0.19537 0.26875 1.17444 0.81396 0.76300 0.51845 0.91400 0.95753 0.72471 -0.04199 0.13300 0.20831 1.17432 0.81426 0.73514 0.78598 0.92876 0.92959 0.82563 0.22266 0.18715 0.13718 1.17441 0.81403 0.75609 0.55625 0.92023 0.92606 0.75539 0.09522 0.12638 0.22800 1.17439 0.81402 0.75368 0.56130 0.92093 0.92299 0.76346 0.08236 0.11756 0.22271 1.17434 0.81413 0.75029 0.55423 0.92818 0.91509 0.79013 0.08533 0.12249 0.23789 1.17435 0.81412 0.75149 0.54581 0.92310 0.92067 0.78745 0.07091 0.13893 0.23671 1.17456 0.81398 0.78510 0.32228 0.67907 0.96422 0.83288 0.01412 -0.08453 0.17140 0.50417 0.21588 0.50123 0.20788 0.50218 0.23480 0.50158 0.23091 0.50085 0.20422 0.51339 0.23788 0.51564 0.24908 0.50849 0.22704 0.50859 0.22917 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 S F O O C C C C C C C C C H H H H H H H H H 0.936387 -0.193620 -0.568024 -0.550793 0.493335 -0.524023 -0.165406 -0.740684 -0.352072 -0.333414 -0.372099 -0.363532 0.326924 0.279948 0.290894 0.263016 0.267504 0.294932 0.248734 0.235279 0.264473 0.262243 0.00000 8.97087353e-01 -9.57996682e-01 1.55936139e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2802 -2.4350 3.9635 5.1805 -102.2642 -77.7070 -90.1068 9.8470 -18.0319 0.0938 -12.2382 12.3190 -0.0808 9.8470 -18.0319 0.0938 90.1029 13.6771 40.1489 66.7308 -17.8921 84.8422 53.1403 13.3538 12.6322 19.8515 -5265.3804 -467.0461 -317.4211 16.0507 -464.0332 -63.8399 -21.1294 -176.3710 -49.5218 -894.6931 -948.5797 -142.0850 -56.4680 -55.6387 -54.6599 0 -995.7229828 6.591E-9 2.655E-5 -9.0987772,9.1588632,-0.060086,7.3209686,-13.4062944,0.0697027 C01 [X(C9H9F1O2S1)] 0.8970874 -0.9579967 1.5593614 @ -0.000024091 -0.000004568 -0.000005295 0.000086482 -0.000014052 0.000000575 0.000022706 -0.000016157 -0.000008229 -0.000021892 0.000039730 0.000051992 -0.000035693 -0.000060232 -0.000028776 -0.000001642 -0.000001300 -0.000056338 0.000063349 0.000010906 0.000056769 -0.000037045 0.000021849 -0.000032223 0.000004634 0.000020874 0.000003440 -0.000019929 0.000014958 0.000002608 -0.000000654 0.000007565 0.000008312 0.000011321 0.000008775 0.000002356 -0.000085497 0.000001507 -0.000005841 0.000034220 -0.000009629 0.000016632 -0.000027723 0.000010314 -0.000005518 0.000027526 -0.000001150 0.000012194 -0.000006426 0.000007966 0.000008211 0.000012660 -0.000022250 -0.000015589 0.000002740 -0.000002724 -0.000000956 -0.000011632 -0.000005420 -0.000002418 0.000005241 -0.000003790 -0.000001692 0.000001346 -0.000003173 -0.000000216 191.15850319999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,5,13,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22SFO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s5s6;s1;s5;s5;s9;s10;s2s11s12;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000144805 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9FO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.15850319999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,7,6,5,13,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22SFO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s5s6;s1;s5;s5;s9;s10;s2s11s12;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30615.inp" -scrdir="/scratch/" chk=000144805-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 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 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000036 0.012491 0.004986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.8142602848 156 360 156 52 52 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 22 22 22 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 0 191.15850319999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,5,13,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22SFO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s5s6;s1;s5;s5;s9;s10;s2s11s12;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.403494 0.000000 1.641026 8.574279 0.000000 1.636580 9.269377 2.870437 0.000000 4.211937 4.211828 4.428164 5.234242 0.000000 1.885323 6.619011 2.838719 2.843039 2.532372 0.000000 2.776880 5.682227 3.003882 3.941059 1.471328 1.354632 0.000000 1.915393 9.294083 2.860986 2.859972 5.246630 3.016301 3.930882 0.000000 5.219157 3.694504 5.030046 6.359316 1.423911 3.773223 2.485776 6.252373 0.000000 4.941058 3.695166 5.517929 5.697228 1.425207 3.069769 2.545512 5.849155 2.451145 0.000000 6.563498 2.417787 6.437473 7.628824 2.468711 4.990903 3.793110 7.546051 1.409275 2.839505 0.000000 6.338568 2.417207 6.824665 7.077650 2.463279 4.473518 3.827828 7.208794 2.831499 1.406517 2.471464 0.000000 7.002855 1.405042 7.182005 7.903508 2.806797 5.234528 4.277242 7.925666 2.412129 2.417370 1.405189 1.408808 0.000000 2.511557 6.683268 3.788589 2.964793 2.974378 1.092906 2.225070 3.356903 4.363028 2.990745 5.404579 4.358012 5.365723 0.000000 2.779567 6.231594 2.376988 4.118752 2.202425 2.087118 1.103390 3.973190 2.659523 3.505842 4.067549 4.665311 4.852200 3.130886 0.000000 2.473755 9.321725 3.770996 3.001778 5.442328 3.154977 4.268783 1.098735 6.597658 5.780482 7.802682 7.115321 7.991649 3.124144 4.569935 0.000000 2.470534 8.911642 2.981016 3.768205 4.984791 3.166997 3.766172 1.098219 5.837755 5.692124 7.104842 6.980876 7.568281 3.665766 3.705205 1.833251 0.000000 2.438345 10.315742 3.073856 3.052844 6.206262 3.939362 4.822792 1.099096 7.148279 6.877971 8.483419 8.251275 8.934855 4.309007 4.707311 1.821834 1.824316 0.000000 5.147497 4.581673 4.619074 6.399317 2.181279 4.034561 2.680436 6.195464 1.095748 3.444074 2.168726 3.927235 3.407956 4.829631 2.381710 6.712283 5.717971 6.985106 0.000000 4.649660 4.573977 5.534140 5.188441 2.190365 2.796244 2.791276 5.466957 3.448371 1.094805 3.934252 2.160454 3.408438 2.341504 3.876775 5.220239 5.466082 6.500562 4.355873 0.000000 7.404639 2.645498 7.091473 8.524567 3.468389 5.943957 4.677469 8.383999 2.192631 3.932618 1.093395 3.453378 2.171379 6.436621 4.762484 8.718654 7.876199 9.280116 2.524416 5.027271 0.000000 7.058017 2.637149 7.706029 7.650437 3.464627 5.175981 4.731280 7.851903 3.924747 2.190271 3.450539 1.093643 2.171091 4.852803 5.647249 7.623027 7.684977 8.911340 5.020471 2.513538 4.337609 0.000000 C9H9FO2S 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 0 191.15850319999993 AuxInfo=1/0/N:8,9,10,11,12,7,6,5,13,2,3,4,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22SFO1O1C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s5s6;s1;s5;s5;s9;s10;s2s11s12;s6;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1875408 0.2395836 0.2288806 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= 25499 LenC2= 4444 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.88D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -995.205646922621 -994.726950732872 0.478696189749 -995.408142520866 -0.681191787994 -995.170184362823 0.237958158042 -995.708164476465 -0.537980113642 -995.708563486399 -0.000399009934 -995.720483891321 -0.011920404922 -995.722577810396 -0.002093919075 -995.722873252286 -0.000295441890 -995.722884273259 -0.000011020973 -995.722885323890 -0.000001050631 -995.722977831226 -0.000092507335 -995.722977828412 0.000000002814 -995.722977941113 -0.000000112701 -995.722978002544 -0.000000061431 -995.722978015306 -0.000000012762 -995.722978016270 -0.000000000964 -995.722978016394 -0.000000000124 -995.722978016437 -0.000000000043 -995.722978016444 -0.000000000007 -995.722978016 20 9.918497235161e+02 -3.987209708234e+03 1.177822746416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929958. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 5.77D+02 1.45D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 1.58D+02 3.38D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 1.03D+00 1.32D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 1.02D-03 3.42D-03. 53 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 2.10D-07 4.94D-05. 11 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 1.65D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 2.71D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.791 10.398 122.137 -2.020 1.239 74.370 406.641 44.012 303.506 14.864 14.061 136.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT741.800S 2017-07-22T00:13:26.000+02:00 -88.29303 -24.29416 -18.75846 -18.75698 -10.01628 -9.95820 -9.95514 -9.95380 -9.95214 -9.94600 -9.94505 -9.94368 -9.94232 -7.88523 -5.90491 -5.90320 -5.90246 -1.12353 -0.96314 -0.87075 -0.82074 -0.76486 -0.72346 -0.71768 -0.69509 -0.62455 -0.59629 -0.57341 -0.53510 -0.50847 -0.48092 -0.46789 -0.44834 -0.43102 -0.42977 -0.42500 -0.41443 -0.41277 -0.40351 -0.38955 -0.37606 -0.36335 -0.35794 -0.35322 -0.32518 -0.30031 -0.26484 -0.24634 -0.23965 -0.23626 -0.23160 -0.22718 -0.11064 -0.07396 -0.07155 -0.03171 -0.01298 -0.00593 0.01467 0.03162 0.06746 0.07712 0.08486 0.09875 0.11876 0.12477 0.13409 0.13806 0.14626 0.15325 0.17051 0.18745 0.20844 0.22100 0.22435 0.23548 0.23894 0.26019 0.27277 0.27711 0.28839 0.29472 0.30188 0.31252 0.33375 0.33631 0.33942 0.35907 0.36205 0.37676 0.38638 0.39648 0.39919 0.41277 0.41677 0.43664 0.46583 0.47027 0.48184 0.51999 0.54645 0.55762 0.57113 0.59420 0.60300 0.62691 0.63614 0.67863 0.70009 0.71093 0.71400 0.73684 0.75403 0.77313 0.81562 0.83878 0.84526 0.87306 0.88065 0.89053 0.92141 0.94375 0.95234 0.95999 1.00868 1.02535 1.02827 1.05846 1.07839 1.09089 1.14855 1.16922 1.26048 1.27458 1.34681 1.36121 1.42015 1.51495 1.91036 5.05308 5.07699 5.10954 7.33049 22.22807 22.42932 22.49467 22.52096 22.53276 22.59519 22.65966 22.69252 22.73806 41.40746 41.43791 52.96933 191.56624 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 S F O O C C C C C C C C C H H H H H H H H H 0.936461 -0.193614 -0.568073 -0.550784 0.493443 -0.524070 -0.165325 -0.740725 -0.352036 -0.333524 -0.372135 -0.363449 0.326908 0.279939 0.290841 0.263016 0.267512 0.294942 0.248736 0.235251 0.264471 0.262213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F O O C C C C C C C C C 0.936461 -0.193614 -0.568073 -0.550784 0.493443 -0.244130 0.125517 0.084746 -0.103301 -0.098273 -0.107664 -0.101236 0.326908 0.00000 9.42153473e-01 -5.82185226e-01 1.71107433e+00 2.23790947e+02 1.03981555e+01 1.22136778e+02 -2.02008794e+00 1.23940389e+00 7.43699707e+01 -7.4367 -1.8623 0.0014 0.0017 0.0018 4.4574 33.0119 51.8193 73.2198 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 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