Gaussian 09 GINC-KIMIK2024 CBGUSER 000252940 EM64L-G09RevD.01 15-Feb-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 200.10399999999993 0 1 AuxInfo=1/0/N:13,14,11,7,10,8,12,6,9,15,4,5,1,3,2/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3CCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s7;s1s4s6;;s6;s3s10;s7;s10;s2s3s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30086.inp" -scrdir="/scratch/" chk=000252940.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 000252940 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 16 16 16 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 8 9 6 15 12 15 9 15 9 11 16 8 13 17 18 19 20 12 14 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4641 1.3746 1.4634 1.3794 1.473 1.3607 1.2023 1.209 1.535 1.5136 1.1176 1.5258 1.5237 1.1088 1.1112 1.1035 1.1044 1.5241 1.5238 1.1092 1.1119 1.1004 1.0989 1.1016 1.1065 1.1032 1.0969 1.0974 1.0961 1.0964 1.0975 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 8 6 12 2 2 2 9 9 11 8 8 8 13 13 17 1 1 1 7 7 19 1 1 4 12 12 12 14 14 21 6 6 6 23 23 24 3 3 3 10 10 26 7 7 7 28 28 29 10 10 10 31 31 32 2 2 3 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 15 15 9 11 16 11 16 16 13 17 18 17 18 18 7 19 20 19 20 20 4 6 6 14 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 5 5 118.037 115.371 115.6625 107.5593 103.4783 109.711 112.0021 109.9076 113.8151 110.9621 109.7722 109.5664 110.5334 110.3027 105.5637 109.045 108.9098 101.0007 112.8248 113.4102 110.9109 123.1032 107.0884 129.8073 110.8255 109.8081 109.6287 110.4779 110.2522 105.7235 111.0367 111.3161 111.4392 108.2699 108.0023 106.588 109.7579 99.558 108.9157 113.6022 113.196 110.8879 111.7661 110.8466 111.9916 107.0479 107.7298 107.2061 112.0042 110.8515 111.8056 107.1719 107.7137 107.0369 106.068 125.5913 128.3226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 9 8 8 15 15 15 6 6 15 15 15 12 12 2 2 11 11 16 16 2 2 2 9 9 9 16 16 16 13 13 13 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 14 14 14 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 9 9 6 6 6 15 15 12 12 12 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 19 20 4 6 9 11 16 3 5 10 26 27 2 5 1 4 1 4 1 4 23 24 25 23 24 25 23 24 25 1 19 20 1 19 20 1 19 20 28 29 30 28 29 30 28 29 30 3 26 27 3 26 27 3 26 27 31 32 33 31 32 33 31 32 33 80.235 -43.2725 -160.076 1.8996 -177.752 -84.4375 156.8822 35.0837 176.099 -5.3397 -75.817 164.7175 48.6198 -179.7254 1.7658 -179.2111 1.1688 -66.1612 114.2187 61.3931 -118.227 169.673 -69.622 49.2244 54.1133 174.8183 -66.3354 -71.3214 49.3836 168.2299 170.5189 -68.3324 58.8381 48.0488 169.1975 -63.632 -67.4414 53.7073 -179.1222 60.0488 179.3786 -60.9414 -177.9238 -58.5941 61.086 -61.5606 57.7692 177.4492 -169.1142 -58.6585 68.9701 -46.7811 63.6746 -168.6967 68.9576 179.4133 -52.9581 61.0473 -179.3043 -59.9591 -60.8947 58.7536 178.0989 -177.39 -57.7417 61.6036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6948 LenP2D= 22139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.47D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00250 0.00431 0.00451 0.00459 0.00497 0.00730 0.00846 0.01174 0.02032 0.02211 0.02930 0.03756 0.03790 0.04343 0.04800 0.04948 0.05020 0.05050 0.05186 0.05504 0.05508 0.05580 0.05610 0.05613 0.05686 0.05811 0.05868 0.05968 0.07893 0.08086 0.08141 0.10476 0.11703 0.11756 0.11998 0.12017 0.13749 0.13809 0.15479 0.15709 0.15984 0.16000 0.16001 0.16005 0.16011 0.16047 0.16145 0.16672 0.19250 0.21785 0.21991 0.22120 0.22349 0.24080 0.24914 0.24929 0.25029 0.25127 0.26292 0.28622 0.29242 0.29955 0.29995 0.30103 0.30418 0.31310 0.31886 0.32408 0.32475 0.32702 0.32740 0.33026 0.33207 0.33312 0.33349 0.33518 0.33644 0.33819 0.33964 0.33989 0.34017 0.34051 0.34103 0.34330 0.35740 0.36648 0.39474 0.49778 0.50706 0.54795 0.83385 1.02181 RFO step: Lambda=-3.59322118D-08. 1 2 0.00102656 0.00000066 0.00000055 0.00000012 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 R31 R32 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 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.83014 2.63004 2.79783 2.62651 2.82861 2.59808 2.35647 2.36737 2.90924 2.89775 2.08844 2.89954 2.91971 2.09008 2.08857 2.08845 2.08372 2.89863 2.91992 2.09041 2.08926 2.08322 2.08353 2.08421 2.08275 2.08818 2.08981 2.08663 2.09073 2.09055 2.08673 2.08988 2.03402 2.00133 2.01065 1.91415 1.85214 1.90972 1.95928 1.88000 1.94833 1.93687 1.90533 1.90331 1.92311 1.92091 1.87306 1.93208 1.89606 1.81205 1.93995 1.95388 1.92516 2.17827 1.89297 2.21166 1.93748 1.90383 1.90458 1.92193 1.91726 1.87766 1.91461 1.91472 1.92959 1.90494 1.90562 1.89405 1.94172 1.80268 1.89751 1.95034 1.94165 1.92479 1.94207 1.93008 1.94576 1.87930 1.88403 1.87994 1.94528 1.93033 1.94262 1.87970 1.88375 1.87948 1.87374 2.19190 2.21745 1.52643 -0.60829 -2.65719 0.03760 -3.12805 -1.22734 2.93579 0.83127 3.08170 -0.07421 -1.47058 2.71786 0.67347 3.12099 -0.00602 2.98270 -0.18354 -1.24614 1.87081 0.90568 -2.26055 -3.13385 -1.04147 1.04680 1.05848 -3.13233 -1.04406 -1.05451 1.03787 3.12613 3.09442 -1.07990 1.08173 0.97149 3.08037 -1.04119 -1.06994 1.03893 -3.08262 1.05701 -3.13837 -1.04734 -3.11370 -1.02589 1.06514 -1.05146 1.03634 3.12737 -3.07112 -1.06620 1.09359 -0.95027 1.05465 -3.06874 1.09655 3.10147 -1.02192 1.04629 3.13688 -1.05774 -1.06392 1.02667 3.11523 -3.12885 -1.03826 1.05030 -0.00001 0.00000 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0.00004 -0.00002 -0.00002 0.00003 -0.00004 -0.00003 -0.00013 -0.00009 -0.00006 0.00007 0.00001 -0.00003 -0.00017 -0.00007 0.00000 -0.00007 -0.00028 -0.00013 -0.00042 -0.00038 -0.00054 -0.00050 -0.00040 -0.00036 -0.00088 -0.00086 -0.00086 -0.00079 -0.00078 -0.00078 -0.00092 -0.00091 -0.00090 -0.00036 -0.00028 -0.00032 -0.00034 -0.00027 -0.00031 -0.00032 -0.00024 -0.00028 -0.00017 -0.00015 -0.00014 -0.00023 -0.00021 -0.00019 -0.00017 -0.00016 -0.00014 0.00060 0.00059 0.00059 0.00056 0.00055 0.00055 0.00060 0.00058 0.00059 -0.00003 -0.00003 0.00001 0.00003 0.00003 0.00008 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00011 0.00000 -0.00005 0.00003 0.00004 -0.00012 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00010 -0.00012 -0.00001 0.00004 0.00005 -0.00005 -0.00008 0.00004 0.00002 -0.00002 0.00001 0.00004 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0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00005 0.00007 -0.00003 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 0.00014 0.00005 0.00012 0.00009 -0.00018 -0.00006 -0.00004 0.00014 0.00005 -0.00009 -0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00008 0.00006 0.00005 0.00000 -0.00004 0.00002 -0.00007 0.00000 0.00006 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00007 -0.00001 0.00010 -0.00014 -0.00004 0.00003 0.00006 -0.00012 -0.00009 0.00009 -0.00006 0.00013 0.00004 0.00001 0.00005 -0.00006 -0.00002 0.00000 0.00002 -0.00007 0.00008 -0.00004 0.00002 0.00002 0.00000 0.00006 -0.00004 -0.00002 0.00006 0.00008 0.00001 -0.00020 -0.00021 0.00064 0.00074 0.00082 -0.00028 -0.00013 -0.00095 -0.00076 -0.00080 -0.00032 -0.00048 -0.00119 -0.00121 -0.00138 -0.00139 -0.00125 -0.00126 -0.00149 -0.00149 -0.00143 -0.00147 -0.00147 -0.00141 -0.00165 -0.00165 -0.00159 -0.00020 -0.00018 -0.00019 -0.00013 -0.00011 -0.00011 -0.00018 -0.00016 -0.00017 -0.00041 -0.00040 -0.00039 -0.00049 -0.00048 -0.00047 -0.00039 -0.00038 -0.00037 0.00067 0.00046 0.00055 0.00065 0.00043 0.00053 0.00070 0.00048 0.00058 0.00045 0.00048 0.00051 0.00048 0.00051 0.00054 0.00041 0.00044 0.00047 2.83005 2.63008 2.79793 2.62640 2.82858 2.59803 2.35644 2.36736 2.90900 2.89776 2.08847 2.89953 2.91970 2.09007 2.08855 2.08842 2.08374 2.89867 2.91998 2.09038 2.08925 2.08323 2.08348 2.08420 2.08273 2.08816 2.08978 2.08660 2.09069 2.09053 2.08670 2.08985 2.03417 2.00138 2.01077 1.91425 1.85196 1.90966 1.95924 1.88014 1.94838 1.93678 1.90532 1.90331 1.92310 1.92097 1.87311 1.93200 1.89612 1.81210 1.93995 1.95384 1.92518 2.17821 1.89297 2.21172 1.93751 1.90381 1.90454 1.92191 1.91724 1.87773 1.91459 1.91482 1.92945 1.90490 1.90565 1.89411 1.94161 1.80260 1.89760 1.95028 1.94178 1.92483 1.94209 1.93012 1.94571 1.87928 1.88403 1.87996 1.94521 1.93041 1.94258 1.87972 1.88377 1.87949 1.87381 2.19185 2.21743 1.52650 -0.60821 -2.65718 0.03740 -3.12826 -1.22670 2.93653 0.83209 3.08141 -0.07434 -1.47153 2.71710 0.67267 3.12067 -0.00650 2.98150 -0.18474 -1.24752 1.86942 0.90443 -2.26181 -3.13534 -1.04296 1.04536 1.05702 -3.13379 -1.04547 -1.05616 1.03622 3.12454 3.09421 -1.08008 1.08154 0.97137 3.08026 -1.04130 -1.07012 1.03877 -3.08279 1.05660 -3.13877 -1.04773 -3.11419 -1.02637 1.06468 -1.05186 1.03596 3.12701 -3.07045 -1.06575 1.09415 -0.94962 1.05508 -3.06821 1.09725 3.10195 -1.02134 1.04674 3.13736 -1.05723 -1.06344 1.02717 3.11577 -3.12843 -1.03782 1.05077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004614 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.557937e-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 R31 R32 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 8 9 6 15 12 15 9 15 9 11 16 8 13 17 18 19 20 12 14 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4976 1.3918 1.4805 1.3899 1.4968 1.3748 1.247 1.2528 1.5395 1.5334 1.1052 1.5344 1.545 1.106 1.1052 1.1052 1.1027 1.5339 1.5452 1.1062 1.1056 1.1024 1.1026 1.1029 1.1021 1.105 1.1059 1.1042 1.1064 1.1063 1.1043 1.1059 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 8 6 12 2 2 2 9 9 11 8 8 8 13 13 17 1 1 1 7 7 19 1 1 4 12 12 12 14 14 21 6 6 6 23 23 24 3 3 3 10 10 26 7 7 7 28 28 29 10 10 10 31 31 32 2 2 3 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 15 15 9 11 16 11 16 16 13 17 18 17 18 18 7 19 20 19 20 20 4 6 6 14 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 3 5 5 116.541 114.6676 115.2019 109.673 106.1196 109.419 112.2587 107.7162 111.6311 110.9745 109.1675 109.0516 110.1859 110.0598 107.3183 110.7001 108.6363 103.8229 111.151 111.949 110.3038 124.8058 108.4592 126.7189 111.0097 109.0815 109.1243 110.1186 109.8507 107.5818 109.6989 109.7056 110.5575 109.145 109.184 108.5211 111.2526 103.2861 108.7193 111.7461 111.2483 110.2824 111.2726 110.5852 111.484 107.676 107.947 107.7125 111.4561 110.6 111.3041 107.6991 107.9309 107.6863 107.3576 125.5864 127.0503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 8 8 15 15 15 6 6 15 15 15 12 12 2 2 11 11 16 16 2 2 2 9 9 9 16 16 16 13 13 13 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 14 14 14 21 21 21 22 22 22 12 12 12 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 9 9 6 6 6 15 15 12 12 12 15 15 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 19 20 4 6 9 11 16 3 5 10 26 27 2 5 1 4 1 4 1 4 23 24 25 23 24 25 23 24 25 1 19 20 1 19 20 1 19 20 28 29 30 28 29 30 28 29 30 3 26 27 3 26 27 3 26 27 31 32 33 31 32 33 31 32 87.4583 -34.8522 -152.2456 2.154 -179.2243 -70.3213 168.2083 47.6282 176.5682 -4.2518 -84.2579 155.7221 38.587 178.8193 -0.3452 170.8959 -10.5159 -71.3988 107.1893 51.8919 -129.52 -179.5562 -59.672 59.9769 60.6467 -179.4691 -59.8202 -60.4189 59.4654 179.1143 177.2969 -61.8737 61.9785 55.6625 176.4919 -59.6559 -61.3028 59.5266 -176.6213 60.5621 -179.8153 -60.0081 -178.4016 -58.7791 61.0281 -60.2445 59.3781 179.1853 -175.9623 -61.089 62.6584 -54.4463 60.427 -175.8257 62.8279 177.7012 -58.5515 59.9482 179.73 -60.604 -60.9581 58.8237 178.4896 -179.2698 -59.488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 200.10399999999993 AuxInfo=1/0/N:13,14,11,7,10,8,12,6,9,15,4,5,1,3,2/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3CCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s7;s1s4s6;;s6;s3s10;s7;s10;s2s3s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606382 0.000000 5.480736 2.189341 0.000000 2.267242 2.786581 4.065168 0.000000 4.250256 2.303443 2.313760 3.514396 0.000000 2.342232 1.463432 3.547800 2.482953 2.733320 0.000000 2.435121 5.379036 6.718204 3.211948 5.165241 4.387085 0.000000 1.464129 4.847588 6.531016 2.734631 5.292838 3.732564 1.525835 0.000000 1.374620 2.419395 4.187675 1.202309 3.286922 1.535049 3.124295 2.434190 0.000000 7.270325 4.227597 2.451629 6.153415 3.145342 5.330105 8.238464 8.347804 6.142986 0.000000 2.913011 2.337790 4.489808 3.483314 4.114141 1.513625 5.299486 4.286628 2.527524 6.317772 0.000000 6.569275 3.564559 1.473043 5.084882 2.774580 4.792482 7.444877 7.515209 5.318731 1.524069 5.867749 0.000000 3.784281 6.846484 8.116142 4.462768 6.609373 5.874583 1.523748 2.512670 4.542394 9.628077 6.690982 8.777093 0.000000 8.635773 5.710648 3.794842 7.421874 4.429429 6.803086 9.369740 9.627508 7.514817 1.523751 7.835903 2.509155 10.685243 0.000000 4.301724 1.379410 1.360679 3.245605 1.209046 2.402981 5.583969 5.421984 3.111266 3.056648 3.590194 2.399446 7.040508 4.485295 0.000000 2.624613 2.119860 3.838337 3.175871 2.399073 1.117566 4.382295 4.006776 2.184860 5.147846 2.214968 4.868074 5.897796 6.575739 2.534950 0.000000 2.594538 5.436902 6.783880 3.756718 4.946055 4.345609 1.108843 2.168499 3.389009 8.053949 5.295920 7.450731 2.176374 9.172573 5.545346 4.064266 0.000000 2.746612 4.947941 5.994436 2.688430 4.538458 4.219526 1.111154 2.167587 2.920721 7.487130 5.347360 6.604019 2.175185 8.545435 4.961618 4.264305 1.767870 0.000000 2.099658 4.950021 6.543309 2.509574 5.652101 4.051743 2.202761 1.103489 2.609190 8.555967 4.523526 7.564196 2.869756 9.825201 5.596190 4.571348 3.103623 2.506069 0.000000 1.995098 5.573748 7.413384 3.733266 6.122827 4.312585 2.210618 1.104376 3.241533 9.202362 4.573812 8.454667 2.803235 10.520891 6.259850 4.516741 2.578925 3.115379 1.818586 0.000000 7.513238 4.207536 2.603743 6.501959 3.645350 5.374123 8.765217 8.701982 6.385177 1.109205 6.125063 2.167682 10.208346 2.175945 3.304541 5.257000 8.580248 8.090910 8.897859 9.493168 0.000000 6.767222 4.070579 2.777540 5.940047 2.575116 4.921205 7.676649 7.864910 5.777263 1.111914 5.984361 2.167411 9.080172 2.175115 2.857767 4.526266 7.365371 6.998295 8.205991 8.666205 1.770635 0.000000 2.583186 3.319260 5.501913 3.807830 4.845408 2.167445 5.001145 3.853266 2.745124 7.286911 1.100430 6.845090 6.290662 8.795068 4.498115 2.645135 4.968640 5.275691 4.194950 3.891061 7.141277 6.864129 0.000000 3.865025 2.672062 4.600077 4.443444 4.320101 2.169745 6.210524 5.284350 3.488061 6.140073 1.098861 5.932273 7.635026 7.657424 3.795560 2.514087 6.073761 6.250453 5.597307 5.513607 5.791140 5.789033 1.782303 0.000000 3.423525 2.503275 4.514406 3.509976 4.640217 2.173384 5.762021 4.625374 2.848244 6.585861 1.101628 5.970065 7.079931 8.091960 3.879079 3.123252 5.946594 5.738137 4.600693 4.960681 6.337341 6.429869 1.781528 1.764161 0.000000 7.284299 4.157182 1.983796 5.596519 3.790933 5.506180 8.188033 8.182217 5.966519 2.213024 6.454437 1.106485 9.474167 2.801491 3.212672 5.741217 8.301849 7.310523 8.101636 9.145076 2.582267 3.118808 7.473710 6.531076 6.382616 0.000000 6.357681 3.871185 2.107251 4.803356 2.620312 4.904447 6.879963 7.144103 5.160839 2.205518 6.164434 1.103194 8.128372 2.876054 2.599468 4.914907 6.901222 5.960403 7.204581 8.135796 3.105219 2.506857 7.048319 6.374449 6.329999 1.819830 0.000000 4.168898 7.082432 8.294976 4.465872 7.043650 6.227678 2.182795 2.784062 4.771711 9.970311 6.989393 8.981428 1.096907 11.019935 7.334998 6.428166 3.100005 2.544939 2.701932 3.154083 10.545597 9.529065 6.629898 8.003214 7.215764 9.572323 8.331359 0.000000 4.594748 7.402705 8.463735 5.096545 6.837127 6.509920 2.171705 3.472289 5.237608 9.765972 7.470533 8.957972 1.097421 10.705726 7.406650 6.411818 2.514952 2.507396 3.859906 3.819162 10.439593 9.184092 7.138542 8.367382 7.915525 9.683458 8.208085 1.764471 0.000000 4.078957 7.439845 8.888205 5.187413 7.316949 6.321626 2.184989 2.794143 5.080030 10.406552 6.959551 9.625556 1.096119 11.515885 7.747523 6.303498 2.547096 3.101057 3.274031 2.635900 10.930377 9.805032 6.398088 7.874970 7.392939 10.354152 9.031723 1.771152 1.765636 0.000000 9.265911 6.158958 4.079395 7.871012 5.174153 7.383418 10.052449 10.240827 8.064043 2.185373 8.340111 2.791611 11.352171 1.096415 5.023858 7.293260 9.947511 9.187642 10.337463 11.164092 2.545582 3.101622 9.350391 8.170860 8.464682 2.633888 3.282246 11.602070 11.404350 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85934 0.94550 0.88603 1.00356 1.21447 1.22841 0.15229 0.41431 0.42526 1.13237 0.85928 0.95166 0.89422 1.05141 1.16715 1.21682 0.23658 0.33863 0.38901 1.13234 0.85931 0.95249 0.87564 1.06256 1.17438 1.20402 0.22714 0.35840 0.37986 1.13245 0.85920 0.97553 0.83230 1.28927 1.06885 1.05385 0.41960 0.25913 0.29033 1.13244 0.85925 0.97092 0.83411 1.22543 1.13132 1.06215 0.40826 0.36644 0.25877 1.17441 0.81396 0.74589 0.59558 0.72859 0.90730 0.92832 0.03772 0.05301 0.12797 1.17425 0.81431 0.72701 0.59632 0.89836 0.87131 0.90673 0.12326 0.08491 0.15666 1.17444 0.81414 0.75331 0.60499 0.75887 0.86149 0.96383 0.09005 0.09953 0.16019 1.17455 0.81392 0.80808 0.20961 0.84501 0.84675 0.78693 0.06370 0.09486 0.12166 1.17425 0.81432 0.72658 0.59689 0.88210 0.89964 0.89626 0.09331 0.14285 0.13824 1.17419 0.81429 0.72638 0.69535 0.94381 0.85478 0.93588 0.21914 0.12803 0.22347 1.17446 0.81411 0.75384 0.60993 0.82080 0.81476 0.94329 0.09648 0.10809 0.15199 1.17421 0.81438 0.72455 0.68050 0.88400 0.91269 0.92769 0.15028 0.20102 0.22753 1.17421 0.81437 0.72455 0.67998 0.89253 0.90526 0.92614 0.17001 0.18365 0.22430 1.17441 0.81424 0.80708 0.11522 0.82780 0.81856 0.84877 0.05673 0.10852 0.11845 0.50131 0.23116 0.51069 0.27379 0.50960 0.24969 0.51172 0.26258 0.51534 0.26694 0.51030 0.27306 0.50879 0.24932 0.50719 0.25407 0.51058 0.25141 0.50734 0.24937 0.51395 0.26432 0.51252 0.25985 0.51352 0.26792 0.51306 0.25850 0.51443 0.27243 0.51420 0.27084 0.51310 0.25979 0.51353 0.26854 -0.7506 0.2503 1.3637 1.5766 -69.1503 -85.6783 -96.0237 -3.5687 0.3209 0.6878 14.4671 -2.0608 -12.4063 -3.5687 0.3209 0.6878 8.2117 38.0961 38.8199 2.9845 -13.4631 10.4013 0.2418 12.4522 10.8925 12.3821 -5347.3853 -1057.2764 -398.4147 15.1763 -8.8607 44.2181 100.9285 -7.0164 107.0418 -1133.0937 -1015.7188 -245.9834 50.0475 -5.4763 7.6914 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 0 0 0 200.10399999999993 AuxInfo=1/0/N:13,14,11,7,10,8,12,6,9,15,4,5,1,3,2/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3CCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s7;s1s4s6;;s6;s3s10;s7;s10;s2s3s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669384 0.000000 5.464132 2.227586 0.000000 2.339488 2.819630 4.028865 0.000000 3.967499 2.351104 2.352672 3.258231 0.000000 2.379891 1.480545 3.592133 2.494120 2.757607 0.000000 2.494345 5.499768 6.680832 3.407039 4.809793 4.522568 0.000000 1.497643 4.917816 6.480222 2.791025 4.926172 3.786113 1.534368 0.000000 1.391756 2.469159 4.188433 1.246988 3.062849 1.539503 3.246160 2.458182 0.000000 7.229419 4.346969 2.501565 6.132899 3.338560 5.474571 8.070232 8.228921 6.161611 0.000000 3.019999 2.409162 4.621373 3.473467 4.232515 1.533422 5.473705 4.401326 2.551444 6.593705 0.000000 6.460717 3.616131 1.496838 4.987919 2.789644 4.837698 7.247421 7.333635 5.262042 1.533887 6.014287 0.000000 3.863856 6.928292 8.003433 4.550675 6.210635 5.993720 1.545044 2.537443 4.618805 9.378157 6.856968 8.480334 0.000000 8.471235 5.819184 3.867876 7.308811 4.509254 6.902810 8.991427 9.342502 7.444173 1.545153 8.094162 2.537673 10.189194 0.000000 4.195418 1.389888 1.374843 3.121019 1.252756 2.416910 5.481019 5.279623 3.018993 3.193075 3.686487 2.425547 6.883082 4.577806 0.000000 2.549847 2.121647 3.902633 3.212190 2.543224 1.105154 4.464049 3.983219 2.151025 5.328686 2.195941 4.952403 6.000213 6.706367 2.608195 0.000000 2.700514 5.703802 6.923488 4.076897 4.833029 4.627048 1.106023 2.166092 3.628789 8.080299 5.579830 7.450374 2.188558 8.989171 5.642188 4.308258 0.000000 2.743498 5.003086 5.880756 2.922871 4.046593 4.282845 1.105222 2.164000 3.013475 7.193785 5.455692 6.317523 2.186345 8.042691 4.767829 4.260711 1.781171 0.000000 2.126533 4.975851 6.437597 2.453594 5.202299 4.047863 2.190750 1.105160 2.573157 8.378240 4.595769 7.318229 2.814753 9.484726 5.382586 4.500906 3.094547 2.514673 0.000000 2.061044 5.685363 7.415414 3.768560 5.845833 4.409029 2.198849 1.102660 3.276406 9.164103 4.733215 8.332163 2.826445 10.315415 6.180825 4.541687 2.528318 3.097432 1.811891 0.000000 7.676716 4.455207 2.699500 6.607926 3.987575 5.683016 8.788551 8.790088 6.569271 1.106195 6.594189 2.164687 10.151754 2.187922 3.561186 5.596473 8.797763 7.968478 8.921506 9.680905 0.000000 6.686270 4.120944 2.766490 5.924884 2.820328 5.019054 7.517885 7.730104 5.766261 1.105588 6.187022 2.164790 8.875522 2.184033 2.965984 4.672356 7.398209 6.710960 8.015820 8.610224 1.784614 0.000000 2.729896 3.378870 5.602568 3.867297 4.873068 2.169392 5.209148 4.037272 2.801497 7.483489 1.102391 6.938393 6.528242 8.956493 4.543716 2.535171 5.228008 5.412333 4.373504 4.125605 7.542946 6.977520 0.000000 3.987932 2.640929 4.669046 4.405339 4.518819 2.169601 6.407590 5.424923 3.500990 6.427094 1.102556 6.059573 7.840292 7.959554 3.882876 2.529291 6.404719 6.348432 5.678358 5.731359 6.268954 6.008204 1.796701 0.000000 3.459647 2.656461 4.740890 3.401006 4.747998 2.180724 5.843109 4.641328 2.808272 6.957069 1.102918 6.198563 7.114239 8.453399 4.015983 3.108607 6.135511 5.792484 4.576218 4.997339 6.914626 6.709782 1.797431 1.790143 0.000000 7.226554 4.257859 2.052682 5.511861 3.788360 5.588193 8.009501 8.037822 5.949155 2.195499 6.652613 1.102143 9.167613 2.816355 3.253535 5.850094 8.315307 7.052776 7.893169 9.057223 2.528291 3.096205 7.633503 6.697924 6.678613 0.000000 6.131653 3.880892 2.126795 4.647444 2.491844 4.880138 6.559816 6.832628 5.018590 2.191444 6.221034 1.105019 7.703580 2.822851 2.558504 4.937803 6.783716 5.564001 6.827236 7.871556 3.093988 2.510674 7.044800 6.427057 6.442700 1.811117 0.000000 4.208024 7.044251 8.035806 4.416582 6.488391 6.235649 2.202255 2.809062 4.749147 9.566645 7.061561 8.524380 1.105878 10.368495 7.028696 6.423222 3.114086 2.546589 2.634495 3.202480 10.329368 9.181207 6.815642 8.097526 7.152299 9.098717 7.747696 0.000000 4.678070 7.511796 8.367430 5.249871 6.466630 6.662942 2.192281 3.499422 5.353308 9.493179 7.661747 8.664150 1.104198 10.159552 7.279926 6.555932 2.528367 2.529848 3.824151 3.835035 10.347003 8.970657 7.381168 8.595611 7.984688 9.369105 7.796311 1.784308 0.000000 4.180610 7.563738 8.836156 5.256365 7.014874 6.480720 2.205290 2.808070 5.164833 10.260663 7.159083 9.405089 1.106367 11.130580 7.656810 6.459414 2.557323 3.114617 3.190018 2.647314 10.991898 9.705410 6.669369 8.143541 7.433403 10.119141 8.676194 1.789141 1.785120 0.000000 9.132446 6.304824 4.174827 7.745085 5.232479 7.513075 9.669408 9.967995 8.011557 2.204964 8.649050 2.807600 10.820067 1.106273 5.123277 7.450263 9.765577 8.682904 10.002822 10.973493 2.555580 3.112780 9.574103 8.522180 8.887154 2.635514 3.200055 10.901733 10.811487 11.794155 0.000000 9.133571 6.490103 4.684366 8.165699 5.183102 7.512917 9.697722 10.070364 8.179053 2.192607 8.649514 3.499613 10.931822 1.104252 5.305897 7.199633 9.590400 8.794452 10.297373 10.998971 2.528062 2.527898 9.482356 8.407553 9.092644 3.826255 3.831028 11.190262 10.872672 11.837983 1.784935 0.000000 8.312553 6.069034 4.217548 7.169988 4.404068 7.018818 8.528235 9.043822 7.363888 2.202778 8.336727 2.810357 9.631255 1.105916 4.725585 6.776574 8.522183 7.543741 9.202297 10.037518 3.114030 2.543765 9.128643 8.325192 8.724007 3.190672 2.644840 9.820519 9.501563 10.603045 1.788914 1.784501 0.000000 0.8995988 0.2440430 0.2059889 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= 178 178 178 178 178 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6964 LenP2D= 22141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.59D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.611555881922 -766.563268900749 0.048286981173 -766.890993793141 -0.327724892392 -766.888825708428 0.002168084713 -766.994587022927 -0.105761314498 -767.032562563456 -0.037975540530 -767.032889605237 -0.000327041780 -767.033204111726 -0.000314506489 -767.033212224564 -0.000008112839 -767.033360459215 -0.000148234651 -767.033360450681 0.000000008534 -767.033360727001 -0.000000276320 -767.033360766031 -0.000000039029 -767.033360776407 -0.000000010377 -767.033360777602 -0.000000001195 -767.033360777652 -0.000000000050 -767.033360777658 -0.000000000006 -767.033360778 17 7.642320533510e+02 -3.884392358044e+03 1.308619521308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95318591e-01 9.84808520e-02 5.36528265e-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 31 32 33 8 8 8 8 8 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 1 1 0.000906954 0.018379809 0.010621703 0.004907509 0.003163989 -0.004756998 -0.002599818 0.003858512 -0.008684708 0.015156851 -0.050167914 -0.047618326 -0.011767829 -0.033048379 0.055443876 0.005556511 -0.002286050 -0.001750026 0.006085841 -0.004085953 0.001550837 -0.003430497 0.003710093 0.002952611 -0.006539864 0.041999644 0.043335120 -0.002146590 0.004423820 0.006541570 -0.008925559 0.015510071 0.000606795 0.002710009 0.003975180 -0.009034147 -0.003230394 -0.006722525 0.001654793 0.006205407 -0.001749036 0.004768582 0.006540338 0.027735274 -0.046128877 -0.004256792 0.000747750 -0.007594263 -0.002328305 0.002314601 -0.001482101 -0.003161328 0.002274168 -0.000821725 -0.002140720 -0.002633720 -0.000620502 -0.004537410 -0.006249402 -0.001404722 -0.000017825 -0.002346656 -0.003008156 0.001369814 -0.002354388 -0.003677978 -0.001217837 -0.000005466 0.001632335 0.002752870 0.000098168 0.002674282 -0.000211947 -0.003576518 -0.001483785 0.004654584 -0.005536555 0.006171554 0.001717329 -0.002067430 0.001852240 -0.001125551 -0.001151734 -0.005826054 0.000311307 -0.004107173 0.002644170 -0.004708772 0.004110646 0.002206748 0.003064020 -0.000378586 -0.005602384 0.002764831 0.001570527 0.003692059 -0.002357137 -0.005404769 0.001145479 0.055443876 0.013426749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.046819868617 -767.046871380381 -0.000051511764 -767.046871414890 -0.000000034509 -767.046871532991 -0.000000118101 -767.046871695066 -0.000000162075 -767.046871705907 -0.000000010840 -767.046871706168 -0.000000000262 -767.046871706209 -0.000000000040 -767.046871706201 0.000000000008 -767.046871706 9 7.634844263591e+02 -3.867298987845e+03 1.300599823670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811401 -18.810197 -18.808296 -18.766795 -18.761706 -10.067062 -10.032996 -9.983233 -9.956405 -9.955441 -9.902387 -9.901152 -9.900899 -9.892157 -9.892023 -1.043595 -1.012340 -0.963456 -0.937015 -0.935049 -0.739691 -0.720823 -0.709518 -0.644062 -0.638241 -0.594294 -0.563507 -0.543949 -0.527397 -0.493481 -0.485264 -0.472457 -0.429686 -0.428097 -0.418148 -0.414778 -0.411830 -0.399322 -0.383028 -0.376766 -0.371685 -0.368168 -0.358231 -0.353979 -0.345607 -0.336497 -0.331088 -0.320202 -0.315699 -0.313649 -0.306071 -0.303480 -0.292618 -0.290878 -0.265907 -0.256742 -0.254198 -0.239748 -0.232340 -0.050748 -0.023552 0.022799 0.042343 0.072768 0.091593 0.097228 0.104435 0.105676 0.112402 0.114121 0.116883 0.119518 0.135714 0.139408 0.156385 0.159141 0.161984 0.167654 0.169329 0.171193 0.173337 0.176852 0.179369 0.190209 0.193990 0.203998 0.206087 0.208610 0.211219 0.227117 0.228389 0.255166 0.261229 0.262472 0.268067 0.270450 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2.647151 2.825682 2.843317 1.567088 1.463104 1.506986 1.627156 1.576288 1.583529 1.706233 1.446816 1.535168 1.731470 1.595633 1.336143 1.413012 1.310498 1.651699 1.636011 2.054206 1.640739 1.320370 1.342160 1.360403 1.391227 1.447580 1.319266 1.248466 1.382169 1.546633 1.643382 1.260557 1.370167 1.795231 1.765838 1.342007 1.523286 2.378375 2.315083 2.321207 2.492334 2.398181 2.311182 2.560025 2.462402 2.018833 1.713745 1.473818 1.397268 1.192786 1.210119 1.463636 1.109431 1.091386 1.261680 1.841017 1.622025 1.136754 1.334171 1.354651 1.258556 1.187474 0.959743 1.048555 1.472890 1.234759 1.623031 1.724576 1.154847 1.117408 1.418048 1.577378 2.014134 1.880360 1.738864 1.612910 1.808116 1.543216 1.583186 1.293548 1.324274 1.479669 1.501341 1.418392 1.539573 1.541283 1.483418 1.687931 1.769089 1.467323 1.373490 1.730214 2.158033 1.780099 2.291557 2.403520 2.462037 2.091026 2.205116 2.549368 2.126240 2.839905 3.029642 1.937451 1.995506 2.137578 2.684545 2.251780 2.555115 2.580729 2.499037 2.696202 2.687963 2.735277 2.752509 2.708982 2.743774 2.786466 2.765384 2.885327 2.810449 2.752603 2.802338 2.930322 3.035866 2.984194 3.001436 2.942740 2.941755 2.864296 2.713312 2.504201 2.547814 2.678362 2.580713 2.594481 2.609445 2.598303 2.581731 2.682950 2.664764 2.767280 2.729110 2.837402 2.727919 2.838412 3.015447 3.033547 3.062774 5.153583 5.006038 5.021050 5.321544 5.418902 57.396735 57.405462 57.409992 57.410161 57.399138 57.397105 57.397358 57.383299 57.375578 57.375537 105.848636 105.847715 105.848513 105.841789 105.839832 7.634844263591D+02 PT2098S 2018-02-15T14:09:40.000+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 31 32 33 O O O O O 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 H H -0.261490 -0.237114 -0.226156 -0.180504 -0.249087 -0.112759 -0.353121 -0.280839 0.234930 -0.364445 -0.715305 -0.287741 -0.696847 -0.695020 0.310221 0.267534 0.215519 0.240712 0.225704 0.217715 0.216641 0.241894 0.238742 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81140 -18.81020 -18.80830 -18.76680 -18.76171 -10.06706 -10.03300 -9.98323 -9.95640 -9.95544 -9.90239 -9.90115 -9.90090 -9.89216 -9.89202 -1.04359 -1.01234 -0.96346 -0.93701 -0.93505 -0.73969 -0.72082 -0.70952 -0.64406 -0.63824 -0.59429 -0.56351 -0.54395 -0.52740 -0.49348 -0.48526 -0.47246 -0.42969 -0.42810 -0.41815 -0.41478 -0.41183 -0.39932 -0.38303 -0.37677 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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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85928 0.94952 0.90173 1.01545 1.19040 1.21023 0.19079 0.40869 0.41246 1.13240 0.85925 0.95368 0.90058 1.05232 1.13498 1.23111 0.25578 0.31379 0.40584 1.13239 0.85929 0.95378 0.88695 1.05350 1.15634 1.21137 0.23458 0.34942 0.39662 1.13254 0.85913 0.97840 0.85549 1.25974 1.07124 1.04305 0.42819 0.29552 0.29510 1.13253 0.85917 0.97399 0.85714 1.21063 1.12665 1.04425 0.41038 0.36083 0.30418 1.17443 0.81397 0.74547 0.59285 0.71696 0.90068 0.93535 0.04248 0.05751 0.12274 1.17428 0.81431 0.72792 0.59934 0.90245 0.85874 0.90568 0.14554 0.07127 0.15791 1.17446 0.81414 0.75141 0.61668 0.77718 0.82906 0.96367 0.10228 0.08859 0.15359 1.17465 0.81395 0.80882 0.23151 0.82179 0.83483 0.77862 0.07262 0.09220 0.11329 1.17428 0.81432 0.72785 0.59783 0.88470 0.89219 0.89003 0.11435 0.13313 0.13412 1.17421 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-0.000004763 0.000003003 -0.000005924 200.10399999999993 AuxInfo=1/0/N:13,14,11,7,10,8,12,6,9,15,4,5,1,3,2/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3CCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s7;s1s4s6;;s6;s3s10;s7;s10;s2s3s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000252940 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:13,14,11,7,10,8,12,6,9,15,4,5,1,3,2/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3CCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s7;s1s4s6;;s6;s3s10;s7;s10;s2s3s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30785.inp" -scrdir="/scratch/" chk=000252940-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 000252940 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 16 16 16 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000050 0.093685 0.030037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.1678390718 186 432 186 59 59 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 33 33 33 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 0 0 0 200.10399999999993 AuxInfo=1/0/N:13,14,11,7,10,8,12,6,9,15,4,5,1,3,2/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3CCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s7;s1s4s6;;s6;s3s10;s7;s10;s2s3s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669384 0.000000 5.464133 2.227586 0.000000 2.339488 2.819630 4.028864 0.000000 3.967499 2.351104 2.352672 3.258231 0.000000 2.379892 1.480545 3.592132 2.494120 2.757607 0.000000 2.494344 5.499769 6.680832 3.407040 4.809794 4.522569 0.000000 1.497643 4.917815 6.480221 2.791024 4.926172 3.786113 1.534368 0.000000 1.391757 2.469158 4.188433 1.246988 3.062849 1.539503 3.246161 2.458182 0.000000 7.229419 4.346969 2.501566 6.132899 3.338559 5.474570 8.070233 8.228920 6.161611 0.000000 3.019999 2.409162 4.621373 3.473468 4.232515 1.533422 5.473706 4.401326 2.551444 6.593705 0.000000 6.460718 3.616131 1.496838 4.987918 2.789644 4.837697 7.247422 7.333634 5.262041 1.533887 6.014288 0.000000 3.863855 6.928292 8.003432 4.550674 6.210635 5.993720 1.545043 2.537443 4.618805 9.378156 6.856968 8.480334 0.000000 8.471236 5.819185 3.867877 7.308811 4.509255 6.902809 8.991428 9.342501 7.444173 1.545154 8.094162 2.537674 10.189194 0.000000 4.195418 1.389888 1.374843 3.121018 1.252756 2.416909 5.481019 5.279623 3.018993 3.193075 3.686487 2.425547 6.883081 4.577807 0.000000 2.549847 2.121648 3.902632 3.212190 2.543224 1.105155 4.464049 3.983218 2.151025 5.328686 2.195941 4.952403 6.000212 6.706367 2.608194 0.000000 2.700513 5.703802 6.923488 4.076897 4.833029 4.627049 1.106022 2.166092 3.628790 8.080299 5.579829 7.450374 2.188558 8.989171 5.642188 4.308257 0.000000 2.743498 5.003086 5.880756 2.922871 4.046593 4.282845 1.105222 2.163999 3.013475 7.193785 5.455691 6.317523 2.186345 8.042691 4.767828 4.260711 1.781171 0.000000 2.126532 4.975850 6.437596 2.453593 5.202298 4.047863 2.190751 1.105159 2.573157 8.378239 4.595768 7.318228 2.814753 9.484726 5.382586 4.500906 3.094546 2.514673 0.000000 2.061043 5.685363 7.415413 3.768560 5.845833 4.409029 2.198849 1.102660 3.276406 9.164102 4.733214 8.332163 2.826446 10.315415 6.180825 4.541687 2.528317 3.097431 1.811891 0.000000 7.676717 4.455208 2.699501 6.607926 3.987575 5.683016 8.788552 8.790088 6.569271 1.106196 6.594190 2.164688 10.151754 2.187923 3.561187 5.596474 8.797764 7.968479 8.921507 9.680905 0.000000 6.686270 4.120944 2.766490 5.924883 2.820328 5.019053 7.517885 7.730103 5.766260 1.105588 6.187022 2.164790 8.875522 2.184033 2.965984 4.672355 7.398209 6.710960 8.015819 8.610223 1.784614 0.000000 2.729896 3.378870 5.602568 3.867297 4.873068 2.169392 5.209148 4.037272 2.801497 7.483489 1.102391 6.938393 6.528241 8.956493 4.543716 2.535171 5.228007 5.412333 4.373504 4.125604 7.542946 6.977520 0.000000 3.987933 2.640928 4.669046 4.405340 4.518819 2.169601 6.407591 5.424923 3.500991 6.427094 1.102556 6.059573 7.840292 7.959554 3.882876 2.529292 6.404719 6.348431 5.678358 5.731359 6.268953 6.008203 1.796702 0.000000 3.459647 2.656460 4.740889 3.401006 4.747998 2.180724 5.843109 4.641328 2.808271 6.957069 1.102918 6.198562 7.114239 8.453398 4.015981 3.108607 6.135510 5.792483 4.576217 4.997339 6.914625 6.709781 1.797431 1.790143 0.000000 7.226555 4.257859 2.052682 5.511861 3.788360 5.588193 8.009501 8.037822 5.949154 2.195499 6.652614 1.102143 9.167613 2.816356 3.253535 5.850094 8.315307 7.052776 7.893169 9.057223 2.528291 3.096205 7.633503 6.697923 6.678612 0.000000 6.131653 3.880892 2.126796 4.647443 2.491844 4.880137 6.559816 6.832627 5.018589 2.191444 6.221035 1.105019 7.703579 2.822852 2.558504 4.937803 6.783716 5.564001 6.827236 7.871556 3.093989 2.510674 7.044800 6.427057 6.442699 1.811118 0.000000 4.208024 7.044250 8.035805 4.416581 6.488390 6.235648 2.202255 2.809061 4.749146 9.566645 7.061560 8.524380 1.105878 10.368496 7.028695 6.423222 3.114086 2.546589 2.634495 3.202480 10.329368 9.181206 6.815641 8.097526 7.152298 9.098717 7.747695 0.000000 4.678069 7.511795 8.367430 5.249871 6.466630 6.662942 2.192281 3.499421 5.353308 9.493178 7.661747 8.664149 1.104197 10.159552 7.279925 6.555932 2.528367 2.529848 3.824152 3.835035 10.347003 8.970657 7.381167 8.595611 7.984687 9.369105 7.796310 1.784309 0.000000 4.180610 7.563738 8.836156 5.256365 7.014874 6.480721 2.205290 2.808070 5.164834 10.260662 7.159083 9.405089 1.106367 11.130581 7.656810 6.459414 2.557323 3.114617 3.190019 2.647314 10.991898 9.705410 6.669369 8.143541 7.433404 10.119141 8.676194 1.789141 1.785120 0.000000 9.132447 6.304824 4.174828 7.745085 5.232479 7.513075 9.669409 9.967994 8.011557 2.204964 8.649050 2.807600 10.820066 1.106273 5.123277 7.450263 9.765578 8.682904 10.002821 10.973492 2.555580 3.112780 9.574103 8.522180 8.887154 2.635514 3.200055 10.901733 10.811487 11.794155 0.000000 9.133571 6.490103 4.684367 8.165699 5.183102 7.512917 9.697723 10.070364 8.179054 2.192607 8.649515 3.499613 10.931822 1.104252 5.305897 7.199633 9.590400 8.794452 10.297373 10.998971 2.528062 2.527899 9.482356 8.407552 9.092644 3.826255 3.831029 11.190262 10.872671 11.837983 1.784935 0.000000 8.312553 6.069035 4.217549 7.169988 4.404068 7.018817 8.528235 9.043822 7.363888 2.202778 8.336728 2.810357 9.631255 1.105916 4.725585 6.776574 8.522184 7.543741 9.202297 10.037517 3.114031 2.543766 9.128643 8.325192 8.724006 3.190672 2.644841 9.820519 9.501563 10.603045 1.788914 1.784501 0.000000 C10H18O5 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 0 0 0 200.10399999999993 AuxInfo=1/0/N:13,14,11,7,10,8,12,6,9,15,4,5,1,3,2/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3CCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s1s7;s1s4s6;;s6;s3s10;s7;s10;s2s3s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8995987 0.2440430 0.2059890 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= 8001 NPrTT= 40272 LenC2= 6964 LenP2D= 22141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.59D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.624289188923 -766.486413906376 0.137875282547 -766.868435405166 -0.382021498790 -766.839971314497 0.028464090670 -766.996042579250 -0.156071264754 -767.045314005894 -0.049271426643 -767.046432641525 -0.001118635631 -767.046945051126 -0.000512409601 -767.046957617282 -0.000012566156 -767.046881808660 0.000075808622 -767.046881412401 0.000000396259 -767.046882058640 -0.000000646239 -767.046882067445 -0.000000008805 -767.046882089485 -0.000000022040 -767.046882093307 -0.000000003822 -767.046882093370 -0.000000000064 -767.046882093357 0.000000000013 -767.046882093 17 7.634843955614e+02 -3.867298921469e+03 1.300599804742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511362. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.30D+02 3.80D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 8.38D+01 2.90D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 2.16D-01 4.55D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 7.15D-05 6.98D-04. 54 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 5.87D-09 6.33D-06. 4 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 2.67D-13 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.563 3.028 123.686 -7.046 -1.982 102.207 207.960 1.317 192.850 -28.647 0.543 193.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490S 2018-02-15T14:15:59.000+01:00 -18.81140 -18.81020 -18.80829 -18.76681 -18.76169 -10.06705 -10.03301 -9.98324 -9.95640 -9.95544 -9.90239 -9.90115 -9.90090 -9.89215 -9.89202 -1.04359 -1.01235 -0.96345 -0.93702 -0.93505 -0.73969 -0.72082 -0.70952 -0.64406 -0.63824 -0.59430 -0.56351 -0.54395 -0.52740 -0.49348 -0.48526 -0.47246 -0.42969 -0.42810 -0.41815 -0.41478 -0.41183 -0.39932 -0.38303 -0.37677 -0.37168 -0.36817 -0.35823 -0.35398 -0.34561 -0.33650 -0.33109 -0.32020 -0.31570 -0.31365 -0.30607 -0.30348 -0.29262 -0.29088 -0.26590 -0.25675 -0.25419 -0.23974 -0.23235 -0.05076 -0.02354 0.02281 0.04235 0.07277 0.09159 0.09723 0.10444 0.10568 0.11241 0.11413 0.11689 0.11953 0.13572 0.13941 0.15639 0.15915 0.16199 0.16766 0.16934 0.17119 0.17334 0.17685 0.17937 0.19021 0.19398 0.20399 0.20609 0.20861 0.21122 0.22712 0.22839 0.25518 0.26123 0.26248 0.26806 0.27045 0.27239 0.27350 0.27915 0.28529 0.29268 0.31117 0.31669 0.32134 0.32955 0.33925 0.35158 0.35309 0.37064 0.37467 0.38288 0.39823 0.40842 0.41772 0.42209 0.44294 0.46702 0.47410 0.48528 0.49821 0.51238 0.53643 0.57579 0.60040 0.62902 0.66612 0.67338 0.69714 0.75465 0.79040 0.80245 0.82118 0.82933 0.84682 0.86281 0.86509 0.87325 0.87896 0.89726 0.91681 0.91870 0.94331 0.95160 0.96398 0.97398 1.00106 1.01994 1.03543 1.04329 1.04598 1.06205 1.08051 1.08297 1.09089 1.10420 1.10934 1.12249 1.15205 1.17181 1.18609 1.19951 1.20962 1.29395 1.31680 1.36559 1.42711 1.63874 1.68107 1.70530 1.74990 1.77523 22.35195 22.39521 22.48001 22.48137 22.56233 22.58484 22.58548 22.62357 22.64364 22.64442 41.49306 41.50450 41.52269 41.54350 41.54904 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 31 32 33 O O O O O 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 H H -0.270956 -0.239740 -0.234251 -0.218355 -0.279751 -0.102393 -0.357341 -0.271056 0.257611 -0.362751 -0.700820 -0.279206 -0.679611 -0.677241 0.326744 0.262099 0.214095 0.240825 0.228863 0.219326 0.216280 0.232639 0.234920 0.240559 0.239811 0.223130 0.229858 0.217660 0.227481 0.208193 0.210259 0.225859 0.217260 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 15 O O O O O C C C C C C C C C C -0.270956 -0.239740 -0.234251 -0.218355 -0.279751 0.159706 0.097579 0.177133 0.257611 0.086168 0.014469 0.173781 -0.026276 -0.023863 0.326744 0.00000 3.24905069e-01 -1.74498244e-01 -6.03080345e-01 1.55563200e+02 3.02784555e+00 1.23685549e+02 -7.04609721e+00 -1.98200799e+00 1.02207470e+02 -4.6371 0.0003 0.0007 0.0009 3.6466 5.6951 16.3240 37.3149 42.7453 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 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|A|A|A|A|A|A|A|A|A 15.9982 37.1854 42.6884 56.5903 60.2138 74.1773 83.7611 91.2678 100.5579 150.2202 197.5449 214.3827 219.8859 227.6939 240.0860 262.4431 273.3818 290.8436 294.3649 326.9116 374.7597 400.3408 492.2731 585.6808 621.3649 653.4337 692.4465 704.8154 759.4742 764.6701 797.2275 836.9878 856.8423 880.7023 892.1809 896.7510 911.7987 942.7121 1008.1334 1043.5738 1046.6127 1048.9479 1083.2578 1113.3490 1121.7265 1125.4059 1148.4280 1162.2968 1166.0383 1194.8735 1247.2491 1249.8856 1285.2924 1291.8202 1292.3229 1309.0972 1310.2388 1324.0414 1369.7355 1373.5890 1390.5459 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