Gaussian 09 GINC-KIMIK2023 CBGUSER 000240630 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:13,6,14,10,8,11,7,4,5,12,9,3,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30OOOCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s7;s1;s8;s3s9s11;s10;s2;s4;s6;s6;s6;s7;s8;s10;s10;s11;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31755.inp" -scrdir="/scratch/" chk=000240630.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 000240630 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 13 13 13 14 14 14 4 10 9 14 12 27 5 6 15 7 8 16 17 18 9 19 11 20 12 13 21 22 12 23 24 25 26 28 29 30 1.4469 1.4529 1.3741 1.4507 1.3843 0.9887 1.5182 1.5259 1.1138 1.3988 1.4005 1.0994 1.0942 1.097 1.4026 1.0939 1.3978 1.0879 1.4169 1.5185 1.1042 1.1035 1.3981 1.0869 1.0943 1.0984 1.0986 1.0949 1.0948 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 9 12 1 1 1 5 5 6 4 4 7 4 4 4 16 16 17 5 5 9 5 5 11 2 2 7 1 1 1 13 13 21 8 8 12 3 3 9 10 10 10 24 24 25 2 2 2 28 28 29 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 14 27 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 9 19 19 11 20 20 7 12 12 13 21 22 21 22 22 12 23 23 9 11 11 24 25 26 25 26 26 28 29 30 29 30 30 114.6001 117.7916 110.8625 110.9885 103.2036 108.5101 111.3773 110.9521 111.5306 119.815 119.8754 120.3018 110.7039 111.6563 110.8013 108.0037 106.6646 108.8365 120.1162 120.1461 119.7372 120.2233 120.3858 119.3906 113.1747 127.6385 119.1866 103.8354 109.0456 108.6622 112.49 112.5441 109.9873 119.7042 120.1159 120.1799 117.708 121.8248 120.4672 111.577 110.9835 110.9473 108.4049 108.2876 106.4511 110.0431 110.0939 101.7905 110.8864 111.8542 111.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 10 4 4 4 14 14 9 9 9 27 27 1 1 6 6 15 15 1 1 1 5 5 5 15 15 15 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 2 2 7 7 1 1 1 21 21 21 22 22 22 8 8 23 23 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 4 4 4 10 10 10 9 9 14 14 14 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 5 6 15 13 21 22 7 12 28 29 30 9 11 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 9 19 9 19 11 20 11 20 2 12 2 12 12 23 12 23 3 11 3 11 24 25 26 24 25 26 24 25 26 3 9 3 9 73.1402 -167.4523 -49.0229 -179.0883 -58.9701 60.9155 178.9483 -1.2086 61.7765 -60.7412 -179.4769 179.4244 -0.6208 29.2932 -151.7204 -85.0932 93.8932 150.0239 -30.9898 -57.2558 -177.6257 60.8773 61.8829 -58.487 -179.9839 -173.5586 66.0715 -55.4255 179.2114 -1.0541 0.2294 179.9639 -179.0054 0.7912 -0.024 179.7726 179.5919 -0.2658 -0.1438 179.9985 -0.1407 179.8845 -179.9393 0.0859 0.2219 -179.7335 -179.9433 0.1013 -178.4503 -57.432 60.7059 63.7945 -175.1873 -57.0493 -61.1245 59.8937 178.0316 -179.8521 0.1015 0.1226 -179.9238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6286 LenP2D= 21035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.88D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00272 0.00292 0.00404 0.00549 0.00888 0.01209 0.01503 0.01765 0.01852 0.01997 0.02048 0.02109 0.02111 0.02149 0.02168 0.02382 0.04726 0.05393 0.05456 0.05664 0.05678 0.05722 0.05736 0.06073 0.08316 0.10003 0.10663 0.11204 0.13501 0.14289 0.15268 0.15676 0.15694 0.15924 0.15980 0.16012 0.16020 0.16039 0.16043 0.16110 0.16213 0.16620 0.18012 0.18733 0.21670 0.22413 0.22588 0.23354 0.23870 0.24316 0.24892 0.26182 0.29461 0.30150 0.30962 0.31626 0.32316 0.33186 0.33276 0.33533 0.33792 0.33849 0.33982 0.34090 0.34201 0.34264 0.34345 0.34378 0.34474 0.34963 0.35117 0.37527 0.38152 0.39291 0.41602 0.41748 0.42442 0.45084 0.45990 0.46250 0.48383 0.49791 0.54206 RFO step: Lambda=-2.85745383D-09. 1 2 0.00057468 0.00000042 0.00000039 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.78836 2.78469 2.65465 2.79313 2.66824 1.86953 2.88980 2.90634 2.10735 2.67477 2.67153 2.08612 2.08671 2.08559 2.66577 2.06939 2.66891 2.07195 2.69685 2.88886 2.09794 2.10422 2.66887 2.07644 2.08910 2.08588 2.08594 2.08184 2.09278 2.07992 1.98278 2.06097 1.92293 1.96042 1.83623 1.90200 1.96283 1.89317 1.90778 2.09819 2.11140 2.07305 1.92067 1.93030 1.92124 1.89256 1.89351 1.90489 2.12444 2.09878 2.05975 2.09998 2.09594 2.08726 2.03677 2.16854 2.07515 1.87134 1.92092 1.90964 1.93877 1.93822 1.88510 2.10480 2.09445 2.08369 2.06309 2.13103 2.08878 1.92790 1.93055 1.92658 1.89602 1.89295 1.88880 1.94084 1.92516 1.82745 1.91934 1.93330 1.91602 1.16014 -2.98224 -0.93815 3.08409 -1.08832 0.98047 2.34151 -0.88026 1.10706 -1.02720 -3.08744 -3.08140 0.03449 0.76356 -2.41395 -1.30404 1.80163 2.86696 -0.31055 -1.06877 3.12375 1.01736 1.07048 -1.02018 -3.12658 -3.10892 1.08360 -1.02279 3.10949 -0.05465 0.00304 3.12208 -3.10520 0.03891 0.00098 -3.13810 3.07064 0.00474 -0.04888 -3.11478 -0.01296 -3.13071 3.12613 0.00838 0.04023 -3.07630 3.09999 -0.01653 -3.14081 -1.04099 1.04896 1.04293 -3.14043 -1.05048 -1.05543 1.04440 3.13434 -3.09475 0.02077 0.02315 3.13867 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00009 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00010 -0.00009 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00002 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 0.00008 0.00001 0.00000 0.00003 0.00002 0.00004 -0.00019 -0.00021 -0.00019 -0.00075 -0.00073 -0.00090 -0.00095 -0.00091 0.00027 0.00033 0.00009 0.00008 0.00011 0.00010 0.00006 0.00006 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00007 -0.00006 -0.00007 -0.00001 -0.00006 0.00001 -0.00004 0.00011 0.00005 0.00013 0.00008 -0.00031 -0.00027 -0.00030 -0.00029 -0.00025 -0.00028 -0.00031 -0.00028 -0.00030 -0.00009 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00004 0.00006 0.00005 0.00007 -0.00019 -0.00018 -0.00021 0.00002 -0.00006 0.00000 0.00002 -0.00004 0.00020 0.00016 -0.00025 -0.00026 -0.00026 -0.00027 -0.00026 -0.00026 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 0.00002 0.00006 0.00001 0.00006 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00007 -0.00003 0.00002 0.00003 0.00007 -0.00004 0.00000 -0.00019 -0.00017 -0.00018 -0.00019 -0.00016 -0.00018 -0.00019 -0.00017 -0.00018 0.00002 -0.00002 -0.00003 -0.00007 0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00011 -0.00012 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00003 0.00003 -0.00005 0.00001 0.00000 -0.00002 -0.00003 -0.00006 0.00002 0.00008 -0.00004 0.00004 0.00009 0.00006 0.00011 -0.00037 -0.00039 -0.00040 -0.00073 -0.00079 -0.00089 -0.00093 -0.00095 0.00047 0.00048 -0.00017 -0.00018 -0.00016 -0.00017 -0.00019 -0.00021 0.00004 0.00003 0.00001 0.00004 0.00003 0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00005 0.00008 0.00004 0.00006 -0.00010 -0.00004 -0.00009 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00014 0.00013 0.00009 0.00008 -0.00050 -0.00044 -0.00048 -0.00047 -0.00042 -0.00046 -0.00050 -0.00044 -0.00048 -0.00007 -0.00006 -0.00008 -0.00007 2.78837 2.78471 2.65466 2.79316 2.66822 1.86952 2.88981 2.90634 2.10735 2.67477 2.67152 2.08612 2.08671 2.08560 2.66576 2.06940 2.66892 2.07195 2.69686 2.88885 2.09794 2.10421 2.66888 2.07643 2.08910 2.08588 2.08594 2.08186 2.09276 2.07992 1.98278 2.06091 1.92296 1.96044 1.83623 1.90198 1.96280 1.89317 1.90783 2.09821 2.11138 2.07305 1.92066 1.93033 1.92125 1.89257 1.89350 1.90488 2.12443 2.09878 2.05976 2.10000 2.09592 2.08727 2.03688 2.16843 2.07516 1.87132 1.92091 1.90963 1.93877 1.93825 1.88511 2.10478 2.09446 2.08370 2.06305 2.13106 2.08879 1.92794 1.93058 1.92653 1.89603 1.89294 1.88879 1.94081 1.92510 1.82746 1.91942 1.93326 1.91605 1.16024 -2.98218 -0.93804 3.08372 -1.08871 0.98007 2.34078 -0.88105 1.10616 -1.02813 -3.08839 -3.08093 0.03497 0.76339 -2.41413 -1.30420 1.80146 2.86677 -0.31076 -1.06873 3.12378 1.01737 1.07052 -1.02015 -3.12656 -3.10887 1.08363 -1.02277 3.10946 -0.05469 0.00302 3.12206 -3.10515 0.03898 0.00101 -3.13804 3.07055 0.00470 -0.04897 -3.11481 -0.01296 -3.13070 3.12611 0.00836 0.04037 -3.07618 3.10009 -0.01646 -3.14131 -1.04143 1.04848 1.04245 -3.14085 -1.05094 -1.05593 1.04395 3.13386 -3.09482 0.02071 0.02307 3.13861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002845 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 13 13 13 14 14 14 4 10 9 14 12 27 5 6 15 7 8 16 17 18 9 19 11 20 12 13 21 22 12 23 24 25 26 28 29 30 1.4755 1.4736 1.4048 1.4781 1.412 0.9893 1.5292 1.538 1.1152 1.4154 1.4137 1.1039 1.1042 1.1036 1.4107 1.0951 1.4123 1.0964 1.4271 1.5287 1.1102 1.1135 1.4123 1.0988 1.1055 1.1038 1.1038 1.1017 1.1075 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 9 12 1 1 1 5 5 6 4 4 7 4 4 4 16 16 17 5 5 9 5 5 11 2 2 7 1 1 1 13 13 21 8 8 12 3 3 9 10 10 10 24 24 25 2 2 2 28 28 29 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 14 27 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 9 19 19 11 20 20 7 12 12 13 21 22 21 22 22 12 23 23 9 11 11 24 25 26 25 26 26 28 29 30 29 30 30 113.605 118.0851 110.1755 112.3239 105.2081 108.9767 112.4617 108.4709 109.308 120.2172 120.9743 118.7772 110.0465 110.5981 110.0791 108.4357 108.4902 109.1419 121.7215 120.2513 118.0151 120.3198 120.0886 119.5914 116.6986 124.2485 118.8976 107.2197 110.0609 109.4142 111.0835 111.0519 108.0084 120.5963 120.003 119.3868 118.2064 122.099 119.6783 110.4608 110.6125 110.3848 108.634 108.4578 108.2205 111.2017 110.3035 104.705 109.9701 110.7702 109.7798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 10 10 4 4 4 14 14 9 9 9 27 27 1 1 6 6 15 15 1 1 1 5 5 5 15 15 15 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 2 2 7 7 1 1 1 21 21 21 22 22 22 8 8 23 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 4 4 4 10 10 10 9 9 14 14 14 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 5 6 15 13 21 22 7 12 28 29 30 9 11 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 9 19 9 19 11 20 11 20 2 12 2 12 12 23 12 23 3 11 3 11 24 25 26 24 25 26 24 25 26 3 9 3 66.4714 -170.8698 -53.7522 176.7055 -62.3564 56.1767 134.1586 -50.4354 63.4296 -58.8541 -176.8975 -176.5511 1.9761 43.7488 -138.3094 -74.7162 103.2256 164.2649 -17.7933 -61.236 178.9777 58.2903 61.3341 -58.4522 -179.1396 -178.1279 62.0858 -58.6017 178.1609 -3.1314 0.1742 178.8819 -177.915 2.2291 0.0559 -179.8 175.9348 0.2718 -2.8007 -178.4637 -0.7423 -179.3767 179.1143 0.48 2.3047 -176.2592 177.6166 -0.9473 -179.9553 -59.6441 60.1012 59.7553 -179.9335 -60.1882 -60.4717 59.8394 179.5847 -177.3161 1.19 1.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,6,14,10,8,11,7,4,5,12,9,3,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30OOOCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s7;s1;s8;s3s9s11;s10;s2;s4;s6;s6;s6;s7;s8;s10;s10;s11;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894225 0.000000 6.360804 2.902944 0.000000 1.446942 4.838486 5.697293 0.000000 2.443802 3.621287 4.179242 1.518183 0.000000 2.330393 5.453120 6.399811 1.525928 2.514399 0.000000 2.810963 2.317873 3.679046 2.524496 1.398755 3.296823 0.000000 3.696548 4.176344 3.697249 2.526763 1.400511 3.378198 2.427913 0.000000 4.189811 1.374117 2.397452 3.816775 2.427486 4.535949 1.402625 2.809171 0.000000 1.452912 5.166341 6.548076 2.440262 3.066760 3.680336 3.339711 4.116679 4.523198 0.000000 4.829981 3.748266 2.431441 3.814821 2.426128 4.591024 2.809870 1.397796 2.443593 5.126196 0.000000 5.025212 2.504758 1.384265 4.313638 2.795560 5.062239 2.431733 2.417686 1.416911 5.292456 1.398083 0.000000 2.339251 5.713696 7.566027 3.692243 4.344485 4.631980 4.267422 5.522045 5.400581 1.518533 6.443076 6.390985 0.000000 6.318854 1.450747 2.583020 6.174968 4.842102 6.776573 3.659523 5.104868 2.419055 6.509425 4.316142 2.920385 7.052234 0.000000 2.087474 5.696058 6.192910 1.113826 2.180561 2.194671 3.400596 2.687832 4.572385 2.610859 4.063648 4.827300 3.997433 6.970002 0.000000 2.552538 4.983154 6.301908 2.173356 2.788730 1.099444 3.096407 3.836904 4.288998 3.985226 4.849513 5.033605 4.692628 6.312639 3.105974 0.000000 3.315111 5.772895 6.277117 2.181298 2.774124 1.094196 3.706371 3.208368 4.738995 4.566375 4.352729 4.998521 5.647462 6.975672 2.592600 1.774736 0.000000 2.583481 6.421852 7.473230 2.172712 3.470598 1.096966 4.256829 4.320070 5.559102 3.881535 5.603109 6.122274 4.655749 7.784375 2.514242 1.761769 1.782043 0.000000 2.480119 2.505675 4.559376 2.728428 2.165655 3.339216 1.093922 3.419415 2.164758 3.085357 3.903789 3.425198 3.659648 3.955366 3.726596 2.902634 3.995655 4.147628 0.000000 4.052479 5.263626 4.578397 2.733320 2.164774 3.481021 3.415102 1.087883 3.897049 4.456026 2.151711 3.400454 5.940125 6.174002 2.486508 4.189546 3.135206 4.264075 4.319594 0.000000 2.092214 4.420977 5.657261 2.690654 2.727760 4.095154 2.814237 3.644405 3.772796 1.104235 4.430673 4.481244 2.192742 5.672488 2.919545 4.341925 4.849333 4.542398 2.760295 4.144518 0.000000 2.086825 6.078680 7.119045 2.699428 3.526370 3.951231 4.129231 4.322658 5.286905 1.103534 5.438987 5.846186 2.192870 7.382050 2.393912 4.505861 4.735612 3.986936 4.052096 4.400934 1.808359 0.000000 5.789970 4.653028 2.684871 4.684160 3.411189 5.407681 3.896729 2.158618 3.429304 6.030110 1.086862 2.159557 7.400215 4.990499 4.759304 5.755344 5.017464 6.382961 4.990647 2.477031 5.329144 6.217887 0.000000 3.322899 6.260393 8.026260 4.571352 5.107321 5.638415 5.011229 6.165124 6.004343 2.173861 7.001911 6.931294 1.094308 7.502290 4.726330 5.755251 6.618528 5.659349 4.478275 6.561189 2.578927 2.562659 7.906849 0.000000 2.566872 6.538517 8.426850 3.950348 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2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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31.4238 -34.3941 -604.7391 -545.6003 -249.8119 -41.0629 2.0820 22.8353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,6,14,10,8,11,7,4,5,12,9,3,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30OOOCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s7;s1;s8;s3s9s11;s10;s2;s4;s6;s6;s6;s7;s8;s10;s10;s11;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.130688 0.000000 6.486343 2.886666 0.000000 1.475538 4.946357 5.784830 0.000000 2.495972 3.714978 4.255937 1.529215 0.000000 2.394406 5.484891 6.511734 1.537971 2.549707 0.000000 2.966230 2.396684 3.721758 2.553550 1.415426 3.256350 0.000000 3.706777 4.238464 3.757190 2.561700 1.413711 3.516839 2.434871 0.000000 4.333433 1.404781 2.436211 3.862844 2.468417 4.530762 1.410662 2.837981 0.000000 1.473593 5.416202 6.559657 2.467798 3.050100 3.752240 3.499782 3.971976 4.646177 0.000000 4.868120 3.769127 2.471349 3.858751 2.451353 4.713991 2.808165 1.412326 2.455022 5.009450 0.000000 5.127058 2.503310 1.411971 4.373732 2.844894 5.139358 2.443834 2.453518 1.427111 5.293605 1.412305 0.000000 2.417068 6.170863 7.701421 3.773277 4.429634 4.787071 4.581479 5.455735 5.684688 1.528718 6.412820 6.514401 0.000000 6.456188 1.478058 2.922967 6.120420 4.843383 6.444308 3.613249 5.170776 2.472465 6.853114 4.450369 3.092628 7.626715 0.000000 2.119188 5.816235 6.244831 1.115163 2.159319 2.177870 3.440723 2.638009 4.618844 2.673539 4.042833 4.854427 4.057552 6.985187 0.000000 2.643412 4.966083 6.398200 2.178982 2.814202 1.103925 3.013025 3.971780 4.244525 4.073679 4.967797 5.092909 4.918819 5.850576 3.096202 0.000000 3.375099 5.756376 6.385687 2.186241 2.800124 1.104239 3.627228 3.381047 4.699214 4.615562 4.499920 5.067868 5.782361 6.542194 2.534827 1.791365 0.000000 2.618870 6.478899 7.586173 2.179192 3.500959 1.103649 4.242249 4.434651 5.570843 3.959743 5.712865 6.200584 4.789633 7.477941 2.503866 1.791500 1.799062 0.000000 2.708060 2.572952 4.587271 2.763053 2.182746 3.242380 1.095076 3.432829 2.154145 3.395709 3.903005 3.427396 4.172004 3.819343 3.805371 2.722804 3.854730 4.094601 0.000000 4.021224 5.334525 4.641297 2.774529 2.180577 3.688771 3.433356 1.096428 3.934369 4.229435 2.173975 3.442017 5.757737 6.245916 2.400941 4.394029 3.420742 4.436699 4.347466 0.000000 2.127512 4.632766 5.646797 2.754357 2.729912 4.167323 2.969509 3.517104 3.883912 1.110183 4.314448 4.469178 2.188724 6.086984 3.054150 4.390877 4.911551 4.622303 3.040366 3.956847 0.000000 2.121836 6.236380 6.987279 2.697655 3.414091 4.027778 4.199905 4.029089 5.305308 1.113504 5.165576 5.712917 2.190844 7.645556 2.419768 4.603313 4.759090 4.112036 4.292903 3.997767 1.799097 0.000000 5.815045 4.668708 2.712426 4.740308 3.446026 5.577176 3.906927 2.180376 3.448718 5.863101 1.098802 2.173697 7.296595 5.171167 4.734022 5.926470 5.232431 6.535055 5.001695 2.503219 5.166565 5.871603 0.000000 3.390987 6.676759 8.038771 4.622454 5.121353 5.773817 5.273360 5.980435 6.224858 2.177302 6.836872 6.945416 1.105502 8.151372 4.766294 5.957527 6.719366 5.800178 4.965014 6.242651 2.534169 2.540011 7.639750 0.000000 2.667942 7.036917 8.600425 4.042364 5.004881 4.819315 5.291563 6.059894 6.509747 2.177945 7.150770 7.349780 1.103802 8.463039 4.228458 5.011081 5.847244 4.568179 4.826262 6.239423 3.106081 2.537379 8.026961 1.794522 0.000000 2.668284 5.670530 7.555510 4.075605 4.564047 4.930443 4.381099 5.730404 5.417806 2.175080 6.562465 6.433190 1.103829 7.092049 4.614770 4.812134 5.965768 5.024675 3.758737 6.209762 2.534937 3.106736 7.526344 1.792561 1.788505 0.000000 7.029362 3.863570 0.989310 6.215614 4.704623 6.984239 4.424280 3.921317 3.266375 7.035982 2.518201 1.983924 8.258782 3.868595 6.523319 6.997114 6.756755 8.043852 5.376736 4.630755 6.127346 7.328363 2.332977 8.543146 9.146839 8.218962 0.000000 7.078334 2.139180 2.251859 6.624449 5.218404 7.062557 4.149371 5.258802 2.809400 7.353190 4.279424 2.910357 8.225081 1.101663 7.375094 6.593282 7.060140 8.132233 4.574972 6.290748 6.497236 8.049594 4.799003 8.663943 9.112109 7.780233 3.101516 0.000000 6.496228 2.132386 3.375011 6.021295 4.832696 6.090741 3.695294 5.184327 2.766259 7.112306 4.568682 3.370459 7.950177 1.107451 6.911997 5.440247 6.073469 7.125587 3.880190 6.214989 6.469081 7.882182 5.292949 8.592183 8.687698 7.433293 4.242873 1.809272 0.000000 7.005625 2.054749 3.863548 6.858997 5.677731 7.159834 4.347744 6.138433 3.339903 7.364316 5.476039 4.100054 7.950976 1.100648 7.782190 6.464778 7.359598 8.140933 4.325203 7.227625 6.605999 8.243085 6.213670 8.444407 8.795757 7.290794 4.800829 1.812477 1.806336 0.000000 1.0301449 0.3681307 0.3359896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6258 LenP2D= 20873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.09D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.277465835511 -653.356536030828 -0.079070195317 -653.530158106701 -0.173622075872 -653.546558380666 -0.016400273966 -653.556641646346 -0.010083265680 -653.557699138202 -0.001057491856 -653.557731886726 -0.000032748524 -653.557737692600 -0.000005805874 -653.557738847098 -0.000001154498 -653.557711435709 0.000027411389 -653.557711595856 -0.000000160147 -653.557711577572 0.000000018284 -653.557711620919 -0.000000043346 -653.557711623109 -0.000000002190 -653.557711623169 -0.000000000060 -653.557711623150 0.000000000020 -653.557711623156 -0.000000000007 -653.557711623 17 6.510594967164e+02 -3.354924668611e+03 1.136221505515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.14002789e-01 -8.02823539e-01 7.87620472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007123074 0.005052350 -0.007863148 0.000984412 0.005733701 -0.002200798 -0.025872475 -0.005917088 0.008724419 0.000172440 0.000478044 -0.006139549 0.010583710 -0.005197375 0.002880980 0.002435448 -0.005631755 -0.005776901 0.002505292 -0.003051157 -0.000508633 0.001350610 -0.006775513 0.002361367 0.014313864 -0.003962248 -0.002292087 0.000188654 0.004521218 -0.005789128 0.002594141 -0.000990599 -0.001192620 0.006253105 0.002926253 -0.002862926 0.002638117 0.005087147 0.003117956 -0.001746356 0.015174048 -0.004890210 -0.002977589 -0.003647394 -0.001306724 -0.003121070 0.003241572 0.000546561 -0.003344110 -0.005915938 -0.000926037 0.005025272 -0.001673788 0.000941057 -0.001349268 0.000653700 0.000528534 0.003381920 -0.004445272 0.001521941 -0.001028889 0.001603373 0.005634585 0.002380879 -0.001537498 0.006132542 -0.005139724 -0.004879387 0.003169866 0.001666984 0.003413490 0.006519490 0.003339753 -0.003058154 -0.000637938 -0.004105411 0.001348116 -0.000845633 0.000219574 0.000056129 -0.000033176 -0.005357031 0.002211507 0.002140341 -0.006030606 0.000867345 -0.000944399 -0.007084718 0.004315172 -0.000009731 0.025872475 0.005235953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.568577828621 -653.568586191761 -0.000008363140 -653.568586153288 0.000000038473 -653.568586237696 -0.000000084408 -653.568586248423 -0.000000010727 -653.568586249563 -0.000000001141 -653.568586249575 -0.000000000012 -653.568586249600 -0.000000000025 -653.568586250 8 6.503614124301e+02 -3.324110634554e+03 1.121219772494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799574 -18.775266 -18.749504 -9.970203 -9.959505 -9.947714 -9.931353 -9.930422 -9.913044 -9.906875 -9.906259 -9.898590 -9.879075 -9.877347 -0.977678 -0.946183 -0.918575 -0.776957 -0.709926 -0.683050 -0.669454 -0.643109 -0.619917 -0.579169 -0.550736 -0.538128 -0.515129 -0.495241 -0.451800 -0.444330 -0.424349 -0.413143 -0.398263 -0.393965 -0.386484 -0.380533 -0.373274 -0.363753 -0.348835 -0.342198 -0.333122 -0.319987 -0.316638 -0.313049 -0.308459 -0.298084 -0.289956 -0.275947 -0.253116 -0.241090 -0.209222 -0.197804 -0.184994 -0.036862 -0.027722 0.021214 0.054823 0.075688 0.089061 0.094947 0.102129 0.107108 0.114872 0.127153 0.133363 0.144102 0.150536 0.160237 0.164968 0.171051 0.176867 0.179775 0.185339 0.188540 0.192414 0.193776 0.196491 0.199580 0.212555 0.228349 0.235611 0.239226 0.245256 0.259318 0.261751 0.275906 0.281497 0.289730 0.295260 0.301233 0.311638 0.318757 0.325465 0.341862 0.350915 0.355868 0.369281 0.381545 0.385257 0.394362 0.401032 0.413707 0.418550 0.428108 0.439643 0.441079 0.471938 0.481908 0.483049 0.507780 0.529613 0.548411 0.566801 0.573443 0.611287 0.631340 0.649706 0.660937 0.700008 0.721641 0.729047 0.755875 0.780405 0.825654 0.846683 0.851485 0.871993 0.885256 0.888086 0.906793 0.931730 0.966411 0.981777 0.983966 1.011436 1.024227 1.039099 1.047918 1.074965 1.088599 1.093189 1.103638 1.104538 1.111794 1.116290 1.127910 1.141907 1.167825 1.179508 1.208387 1.262449 1.289794 1.307249 1.375686 1.452637 1.725191 1.749302 1.765232 22.285525 22.506771 22.527884 22.537415 22.580035 22.611798 22.628579 22.652909 22.658311 22.715512 22.788287 41.515533 41.553584 41.564754 29.116996 29.117279 29.117857 15.956322 15.956176 15.959509 15.958555 15.959909 15.954723 15.954645 15.954972 15.953292 15.955861 15.956727 2.542832 2.581304 2.445538 1.579604 1.575180 1.672865 1.649247 1.555755 1.648398 1.536925 1.548997 1.541084 1.641015 1.490779 1.594828 1.397526 1.512849 1.260280 1.188299 1.150619 1.233029 1.250841 1.249967 1.352845 1.409461 1.129653 1.473279 1.469818 1.268806 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2.979013 5.073046 5.333234 5.182402 57.408070 57.405863 57.391980 57.410058 57.410713 57.405984 57.381914 57.389513 57.384052 57.399362 57.384954 105.845633 105.846422 105.841680 6.503614124301D+02 PT5430S 2018-01-25T01:53:04.000+01:00 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 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274302 -0.257513 -0.462950 -0.131587 0.498040 -0.727031 -0.498788 -0.466942 0.217065 -0.221737 -0.370902 0.165757 -0.695495 -0.503960 0.188023 0.239599 0.215169 0.231223 0.293559 0.237660 0.209464 0.188239 0.218843 0.202238 0.228710 0.230853 0.360628 0.233382 0.232252 0.220501 0.00000 -9.94771 -9.93135 -9.93042 -9.91304 -9.90688 -9.90626 -9.89859 -9.87908 -9.87735 -0.97768 -0.94618 -0.91857 -0.77696 -0.70993 -0.68305 -0.66945 -0.64311 -0.61992 -0.57917 -0.55074 -0.53813 -0.51513 -0.49524 -0.45180 -0.44433 -0.42435 -0.41314 -0.39826 -0.39396 -0.38648 -0.38053 -0.37327 -0.36375 -0.34884 -0.34220 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85934 0.94428 0.93003 1.23867 1.11971 1.04444 0.41802 0.32639 0.26451 1.13232 0.85941 0.94212 0.90681 1.06847 1.08108 1.27920 0.24876 0.32829 0.44396 1.13230 0.85945 0.94617 0.90307 1.06061 1.17590 1.21881 0.32554 0.39247 0.43733 1.17445 0.81398 0.73953 0.60646 0.84001 0.78961 0.91548 0.08912 0.08480 0.09035 1.17438 0.81398 0.75439 0.38909 0.88649 0.89241 0.81351 -0.12102 -0.19514 0.07866 1.17424 0.81426 0.72793 0.69084 0.93217 0.92612 0.85342 0.22803 0.23781 0.13065 1.17434 0.81396 0.74747 0.57638 0.89546 0.91965 0.81332 0.11770 0.19679 0.24520 1.17437 0.81407 0.74791 0.55791 0.89644 0.90779 0.81444 0.15096 0.18715 0.21248 1.17440 0.81398 0.76607 0.33380 0.91525 0.77509 0.85495 -0.01915 0.00135 0.15342 1.17443 0.81424 0.74682 0.59532 0.93783 0.91437 0.72651 0.13508 0.10801 0.05976 1.17433 0.81413 0.74400 0.53308 0.90904 0.88497 0.84021 0.11270 0.08959 0.24925 1.17442 0.81397 0.76896 0.33868 0.75957 0.93802 0.84066 0.02124 0.02802 0.15165 1.17423 0.81435 0.72717 0.67886 0.90530 0.88781 0.92150 0.19641 0.16503 0.21166 1.17437 0.81432 0.74843 0.68997 0.73130 0.97418 0.92237 0.08643 0.20935 0.17153 0.51655 0.29824 0.50928 0.25659 0.50936 0.27633 0.50947 0.25960 0.50858 0.20743 0.51559 0.25071 0.51449 0.27584 0.51544 0.30333 0.51315 0.27417 0.50844 0.29035 0.50921 0.26627 0.50872 0.26200 0.48303 0.15828 0.50906 0.22790 0.51278 0.27692 0.51431 0.25630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.277811 -0.290435 -0.451641 -0.143792 0.513235 -0.715483 -0.500270 -0.463540 0.230833 -0.212363 -0.351298 0.164815 -0.682318 -0.522247 0.185219 0.234136 0.214309 0.230930 0.283991 0.233698 0.209672 0.181233 0.212681 0.201216 0.224522 0.229279 0.358693 0.263041 0.210305 0.229389 0.00000 -6.84316090e-01 -1.08313197e+00 4.83232739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7394 -2.7530 1.2283 3.4804 -75.5041 -81.4508 -80.9157 1.7288 1.7100 -5.0528 3.7861 -2.1606 -1.6255 1.7288 1.7100 -5.0528 -83.4581 -48.2137 -31.1802 -17.5014 -22.7483 11.5902 -22.2935 -18.1419 -7.7742 24.1418 -3000.6307 -933.7574 -606.1792 47.0719 37.9488 27.6278 -41.4900 19.6016 -20.7440 -620.5832 -564.9539 -248.2426 -56.6771 15.2534 38.1724 0 -653.5685862 6.716E-9 4.905E-6 2.8148592,-1.60637,-1.2084892,1.2853119,1.2713082,-3.7566613 C01 [X(C11H16O3)] -0.6843161 -1.083132 0.4832327 @ -0.000006672 0.000002978 -0.000005466 -0.000003602 -0.000003678 0.000006570 0.000006664 -0.000008769 -0.000003003 0.000010166 -0.000001221 -0.000005078 -0.000000052 -0.000002424 -0.000000073 -0.000005926 0.000000195 -0.000000431 -0.000007972 0.000001159 0.000003928 0.000000991 0.000000757 -0.000005237 0.000018758 0.000004015 -0.000002393 0.000004707 0.000001949 -0.000000290 0.000002062 -0.000005066 -0.000001128 -0.000017300 -0.000000167 0.000009333 0.000002571 -0.000003741 0.000002562 -0.000007660 -0.000003405 -0.000013882 0.000000219 0.000002668 0.000001570 -0.000002050 0.000003556 -0.000001728 -0.000000474 0.000001361 -0.000002401 -0.000001018 0.000002804 -0.000003141 0.000000418 0.000000206 -0.000000696 0.000003996 -0.000000622 -0.000000340 0.000001293 0.000000452 -0.000000290 0.000000095 -0.000001342 -0.000003749 0.000002983 -0.000000713 0.000002411 -0.000000308 0.000002947 -0.000002497 0.000000228 0.000001978 -0.000003044 -0.000001534 0.000000548 -0.000005008 0.000002631 0.000002568 0.000005078 -0.000001628 -0.000001338 0.000007842 0.000001351 0.000001657 0.000010306 -0.000002939 0.000000690 0.000010276 180.11589999999995 AuxInfo=1/0/N:13,6,14,10,8,11,7,4,5,12,9,3,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30OOOCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s7;s1;s8;s3s9s11;s10;s2;s4;s6;s6;s6;s7;s8;s10;s10;s11;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000240630 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,6,14,10,8,11,7,4,5,12,9,3,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30OOOCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s7;s1;s8;s3s9s11;s10;s2;s4;s6;s6;s6;s7;s8;s10;s10;s11;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-730.inp" -scrdir="/scratch/" chk=000240630-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 000240630 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000073 0.000022 0.045542 0.011611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.993314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.9608564438 172 400 172 53 53 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,6,14,10,8,11,7,4,5,12,9,3,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30OOOCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s7;s1;s8;s3s9s11;s10;s2;s4;s6;s6;s6;s7;s8;s10;s10;s11;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.130688 0.000000 6.486343 2.886666 0.000000 1.475538 4.946356 5.784830 0.000000 2.495972 3.714978 4.255937 1.529215 0.000000 2.394405 5.484890 6.511735 1.537970 2.549707 0.000000 2.966230 2.396684 3.721758 2.553550 1.415426 3.256349 0.000000 3.706776 4.238464 3.757190 2.561700 1.413711 3.516838 2.434871 0.000000 4.333434 1.404781 2.436210 3.862844 2.468417 4.530762 1.410663 2.837981 0.000000 1.473593 5.416202 6.559657 2.467798 3.050099 3.752240 3.499782 3.971976 4.646178 0.000000 4.868120 3.769127 2.471350 3.858751 2.451353 4.713990 2.808165 1.412325 2.455022 5.009450 0.000000 5.127058 2.503310 1.411971 4.373732 2.844894 5.139358 2.443834 2.453518 1.427110 5.293606 1.412306 0.000000 2.417069 6.170863 7.701422 3.773278 4.429634 4.787071 4.581480 5.455736 5.684689 1.528718 6.412820 6.514402 0.000000 6.456188 1.478058 2.922967 6.120419 4.843384 6.444308 3.613249 5.170776 2.472464 6.853114 4.450369 3.092628 7.626715 0.000000 2.119188 5.816235 6.244832 1.115164 2.159319 2.177870 3.440723 2.638009 4.618845 2.673539 4.042833 4.854428 4.057553 6.985187 0.000000 2.643412 4.966084 6.398201 2.178981 2.814203 1.103925 3.013025 3.971780 4.244526 4.073679 4.967797 5.092909 4.918820 5.850577 3.096203 0.000000 3.375098 5.756375 6.385687 2.186241 2.800125 1.104240 3.627227 3.381047 4.699214 4.615562 4.499919 5.067868 5.782362 6.542194 2.534827 1.791365 0.000000 2.618870 6.478899 7.586174 2.179192 3.500960 1.103649 4.242249 4.434651 5.570843 3.959743 5.712865 6.200585 4.789634 7.477941 2.503867 1.791499 1.799063 0.000000 2.708060 2.572952 4.587272 2.763053 2.182746 3.242380 1.095076 3.432829 2.154146 3.395709 3.903005 3.427397 4.172004 3.819343 3.805371 2.722804 3.854730 4.094601 0.000000 4.021223 5.334525 4.641297 2.774529 2.180577 3.688770 3.433356 1.096428 3.934369 4.229435 2.173974 3.442017 5.757738 6.245916 2.400940 4.394029 3.420742 4.436699 4.347466 0.000000 2.127513 4.632767 5.646797 2.754357 2.729912 4.167323 2.969509 3.517105 3.883913 1.110183 4.314448 4.469178 2.188724 6.086984 3.054150 4.390878 4.911551 4.622304 3.040366 3.956847 0.000000 2.121837 6.236380 6.987279 2.697656 3.414091 4.027778 4.199905 4.029090 5.305309 1.113504 5.165576 5.712917 2.190844 7.645556 2.419769 4.603314 4.759090 4.112037 4.292903 3.997767 1.799097 0.000000 5.815044 4.668708 2.712426 4.740307 3.446026 5.577176 3.906927 2.180375 3.448718 5.863101 1.098802 2.173697 7.296595 5.171167 4.734022 5.926470 5.232431 6.535054 5.001695 2.503219 5.166565 5.871603 0.000000 3.390988 6.676760 8.038771 4.622455 5.121353 5.773817 5.273361 5.980436 6.224859 2.177303 6.836872 6.945417 1.105502 8.151372 4.766295 5.957528 6.719367 5.800179 4.965015 6.242652 2.534169 2.540011 7.639750 0.000000 2.667942 7.036917 8.600426 4.042364 5.004881 4.819315 5.291564 6.059895 6.509748 2.177945 7.150770 7.349781 1.103803 8.463039 4.228458 5.011081 5.847244 4.568179 4.826262 6.239423 3.106081 2.537380 8.026961 1.794523 0.000000 2.668284 5.670530 7.555510 4.075605 4.564047 4.930443 4.381100 5.730404 5.417807 2.175080 6.562465 6.433190 1.103829 7.092048 4.614770 4.812135 5.965768 5.024675 3.758737 6.209762 2.534937 3.106735 7.526344 1.792561 1.788505 0.000000 7.029362 3.863570 0.989310 6.215614 4.704624 6.984239 4.424280 3.921317 3.266374 7.035982 2.518202 1.983924 8.258783 3.868595 6.523320 6.997115 6.756754 8.043852 5.376737 4.630756 6.127346 7.328363 2.332978 8.543147 9.146840 8.218962 0.000000 7.078334 2.139180 2.251859 6.624449 5.218405 7.062557 4.149372 5.258801 2.809400 7.353190 4.279425 2.910356 8.225082 1.101664 7.375095 6.593283 7.060140 8.132233 4.574972 6.290748 6.497237 8.049594 4.799003 8.663944 9.112110 7.780233 3.101516 0.000000 6.496228 2.132386 3.375010 6.021294 4.832696 6.090741 3.695294 5.184326 2.766258 7.112306 4.568682 3.370458 7.950177 1.107451 6.911997 5.440248 6.073469 7.125587 3.880190 6.214989 6.469081 7.882182 5.292948 8.592183 8.687698 7.433292 4.242873 1.809272 0.000000 7.005625 2.054749 3.863548 6.858996 5.677731 7.159834 4.347745 6.138433 3.339903 7.364316 5.476040 4.100054 7.950976 1.100648 7.782190 6.464779 7.359598 8.140933 4.325203 7.227626 6.606000 8.243086 6.213670 8.444407 8.795757 7.290794 4.800830 1.812478 1.806336 0.000000 C11H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,6,14,10,8,11,7,4,5,12,9,3,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30OOOCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s7;s1;s8;s3s9s11;s10;s2;s4;s6;s6;s6;s7;s8;s10;s10;s11;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0301449 0.3681307 0.3359896 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= 6786 NPrTT= 34272 LenC2= 6258 LenP2D= 20873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.09D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.306230482614 -653.377837221874 -0.071606739259 -653.542125625453 -0.164288403580 -653.558426874426 -0.016301248972 -653.567656726498 -0.009229852073 -653.568578405198 -0.000921678699 -653.568612202520 -0.000033797323 -653.568616615045 -0.000004412525 -653.568583957141 0.000032657905 -653.568583850067 0.000000107074 -653.568584170987 -0.000000320920 -653.568584230525 -0.000000059538 -653.568584238053 -0.000000007528 -653.568584238326 -0.000000000273 -653.568584238381 -0.000000000055 -653.568584238391 -0.000000000010 -653.568584238 16 6.503614273416e+02 -3.324110690016e+03 1.121219821992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.64D+02 8.34D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 7.70D+01 1.32D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 3.06D-01 4.77D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 9.66D-05 1.21D-03. 50 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 7.02D-09 6.88D-06. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 3.87D-13 6.57D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 2.67D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.266 7.783 129.669 -8.281 12.539 101.979 275.004 23.232 243.354 -27.488 41.307 164.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1430.800S 2018-01-25T01:59:10.000+01:00 -18.79958 -18.77527 -18.74949 -9.97020 -9.95951 -9.94772 -9.93135 -9.93042 -9.91304 -9.90687 -9.90626 -9.89859 -9.87908 -9.87735 -0.97768 -0.94618 -0.91857 -0.77696 -0.70993 -0.68305 -0.66945 -0.64311 -0.61992 -0.57917 -0.55074 -0.53813 -0.51513 -0.49524 -0.45180 -0.44433 -0.42435 -0.41314 -0.39826 -0.39396 -0.38648 -0.38053 -0.37327 -0.36375 -0.34883 -0.34220 -0.33312 -0.31999 -0.31664 -0.31305 -0.30846 -0.29808 -0.28996 -0.27594 -0.25311 -0.24109 -0.20922 -0.19780 -0.18500 -0.03687 -0.02772 0.02121 0.05482 0.07569 0.08906 0.09495 0.10213 0.10710 0.11487 0.12715 0.13336 0.14411 0.15054 0.16024 0.16497 0.17105 0.17687 0.17978 0.18533 0.18854 0.19242 0.19377 0.19649 0.19958 0.21256 0.22832 0.23560 0.23922 0.24525 0.25932 0.26176 0.27591 0.28151 0.28974 0.29527 0.30125 0.31163 0.31877 0.32547 0.34187 0.35092 0.35583 0.36928 0.38154 0.38525 0.39437 0.40103 0.41369 0.41858 0.42812 0.43963 0.44108 0.47194 0.48192 0.48308 0.50778 0.52963 0.54839 0.56680 0.57344 0.61128 0.63134 0.64970 0.66094 0.70001 0.72164 0.72904 0.75587 0.78041 0.82566 0.84668 0.85149 0.87200 0.88526 0.88808 0.90679 0.93172 0.96641 0.98177 0.98396 1.01143 1.02421 1.03910 1.04793 1.07497 1.08860 1.09320 1.10364 1.10454 1.11179 1.11628 1.12788 1.14189 1.16782 1.17949 1.20838 1.26245 1.28979 1.30726 1.37565 1.45262 1.72521 1.74930 1.76523 22.28552 22.50677 22.52789 22.53741 22.58003 22.61180 22.62858 22.65291 22.65831 22.71551 22.78829 41.51553 41.55359 41.56475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.277823 -0.290398 -0.451650 -0.143862 0.513307 -0.715460 -0.500203 -0.463589 0.230756 -0.212342 -0.351368 0.164860 -0.682308 -0.522246 0.185240 0.234144 0.214306 0.230929 0.283997 0.233705 0.209666 0.181233 0.212680 0.201213 0.224520 0.229271 0.358692 0.263038 0.210308 0.229384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.277823 -0.290398 -0.092959 0.041378 0.513307 -0.036082 -0.216206 -0.229883 0.230756 0.178557 -0.138688 0.164860 -0.027304 0.180485 0.00000 6.51257762e-01 -1.11853098e+00 -4.47015044e-01 1.65265720e+02 7.78276702e+00 1.29669170e+02 -8.28138078e+00 1.25389695e+01 1.01979344e+02 -7.4632 -4.7115 0.0002 0.0004 0.0006 7.6830 25.2582 46.8458 59.5867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2026 46.8431 59.5738 74.3852 116.8913 133.4876 153.0470 167.1828 190.5972 222.6565 234.0195 247.6599 275.0057 298.0516 329.0788 331.7631 369.8997 416.5375 453.5814 470.3190 486.5570 547.9589 589.7560 648.5536 693.1077 728.3292 747.0814 792.9530 803.7825 816.8536 869.8850 905.1904 922.0591 932.2312 978.4927 1019.2825 1052.1618 1072.3279 1078.7751 1092.3598 1112.5581 1130.8997 1138.6148 1154.1360 1159.5372 1169.7758 1221.8843 1250.6814 1257.0854 1266.1936 1295.2993 1326.0450 1370.3920 1385.3568 1392.2733 1393.7552 1414.3546 1440.9832 1456.7106 1458.6091 1459.2914 1472.1714 1479.4488 1481.5674 1493.4291 1498.5613 1596.0657 1613.8022 2914.4136 2927.3965 2975.0330 2988.5363 2991.9177 2992.3536 3084.4543 3089.4601 3095.1059 3097.7467 3098.8772 3103.7747 3127.9266 3136.2067 3155.7764 3579.6243 3.7473 3.1686 2.1446 2.1425 3.6349 1.6253 3.7184 2.3214 2.2092 1.0996 1.6390 2.1137 4.9248 3.9446 3.9033 1.1684 4.4883 4.1254 3.6700 3.5593 3.7884 5.1950 4.2338 4.0972 5.0736 3.6702 4.3824 1.4657 2.3064 1.1031 4.5934 1.4409 1.4493 2.2967 3.3674 2.1413 3.2898 2.1427 2.3470 2.1875 1.2405 2.2718 1.4529 1.3552 1.1873 2.1074 1.9680 1.1881 1.9754 1.8651 1.2233 1.6979 1.3305 1.2603 2.4443 1.8116 1.9114 1.4543 1.0662 1.0416 1.0535 1.0617 1.0473 1.0559 1.1013 2.7976 6.5994 6.9126 1.0826 1.0609 1.0351 1.1004 1.0358 1.0354 1.0967 1.0990 1.0999 1.1007 1.1009 1.0878 1.1047 1.0953 1.0914 1.0660 0.0014 0.0041 0.0045 0.0070 0.0293 0.0171 0.0513 0.0382 0.0473 0.0321 0.0529 0.0764 0.2194 0.2065 0.2490 0.0758 0.3618 0.4217 0.4449 0.4639 0.5284 0.9190 0.8676 1.0154 1.4361 1.1471 1.4411 0.5430 0.8779 0.4337 2.0479 0.6956 0.7260 1.1760 1.8996 1.3108 2.1458 1.4517 1.6092 1.5379 0.9047 1.7119 1.1098 1.0636 0.9405 1.6991 1.7312 1.0950 1.8392 1.7618 1.2092 1.7590 1.4722 1.4251 2.7916 2.0735 2.2528 1.7792 1.3330 1.3056 1.3218 1.3557 1.3506 1.3656 1.4472 3.7015 9.9050 10.6070 5.4177 5.3567 5.3977 5.7904 5.4631 5.4625 6.1474 6.1801 6.2081 6.2234 6.2291 6.1744 6.3682 6.3471 6.4041 8.0477 0.4542 1.2998 6.0229 0.7775 3.7541 2.0537 2.6798 3.8622 1.6122 0.0998 0.9968 3.4138 4.9579 5.9631 15.9136 117.7574 4.2930 3.4576 9.2670 11.2167 5.2755 17.1602 5.1899 12.3923 6.9371 2.1568 12.1092 40.1151 4.6454 2.9191 16.2768 11.3641 2.5346 46.5887 44.4752 15.6610 80.3543 92.1829 108.2467 32.3919 5.2904 5.1546 3.9707 26.1416 40.0207 28.1104 55.9721 2.7546 33.3626 221.9112 14.9157 20.4032 3.8515 21.4888 15.1324 13.8338 20.4374 13.1356 14.0434 8.9106 6.0355 11.9575 7.4021 26.8666 3.3454 92.3138 27.8035 7.3779 37.2546 77.9933 86.8351 44.4295 36.2208 13.3241 36.5786 34.6590 25.8238 22.7122 53.4721 19.3472 15.9290 16.6482 0.4399 35.2350 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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