Gaussian 09 GINC-KIMIK2025 CBGUSER 000294292 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.1499191999999 0 1 AuxInfo=1/0/N:15,16,17,13,11,12,14,18,19,2,3,4,5,6,7,10,8,9,1/E:(1,2,3)(8,9)(10,11,12,13,14,15)/CRV:16.1,19.3/rA:31S3FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s8;s11;s11;s9s13;s12;s12;s12;s2s3s4s14;s5s6s7s14;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18115.inp" -scrdir="/scratch/" chk=000294292.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 000294292 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 8 9 10 18 18 18 19 19 19 11 14 12 13 20 15 16 17 14 21 22 18 19 23 24 25 26 27 28 29 30 31 1.6505 1.7257 1.4429 1.3415 1.3354 1.3391 1.3379 1.3376 1.3415 1.4429 1.4017 1.5676 1.5347 1.1176 1.5388 1.532 1.5375 1.5301 1.1217 1.1119 1.5691 1.5715 1.0943 1.0975 1.095 1.0989 1.0966 1.0953 1.0947 1.0948 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 8 8 9 1 1 8 8 8 12 12 13 11 11 11 15 15 16 11 11 11 14 14 21 9 9 9 13 13 18 12 12 12 23 23 24 12 12 12 26 26 27 12 12 12 29 29 30 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 10 10 11 14 12 13 20 13 20 20 15 16 17 16 17 17 14 21 22 21 22 22 13 18 19 18 19 19 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 4 14 4 14 14 6 7 14 7 14 14 96.0729 110.3742 106.7433 122.4146 121.0358 108.6363 110.935 101.9562 113.6872 109.351 111.6052 108.0474 111.6684 107.546 109.9775 109.6233 109.917 113.911 108.4767 109.3329 109.8821 111.0574 103.6545 113.3295 104.8967 103.3278 111.0064 112.7253 111.0694 112.3687 110.5537 112.2758 106.5757 108.0093 106.734 111.8169 112.4951 111.4141 106.4991 107.1178 107.1667 112.1424 111.423 110.9468 107.4218 107.1889 107.4795 105.1002 104.1596 114.1271 104.2006 113.8534 114.2797 104.2044 104.6998 111.5737 103.9499 116.0272 115.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 10 8 10 1 1 1 1 1 1 8 8 8 13 13 13 20 20 20 8 8 8 12 12 12 20 20 20 11 11 11 16 16 16 17 17 17 11 11 11 15 15 15 17 17 17 11 11 11 15 15 15 16 16 16 11 11 11 21 21 21 22 22 22 9 9 9 13 13 13 19 19 19 9 9 9 13 13 13 18 18 18 1 1 1 1 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 9 9 11 11 11 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 14 14 12 13 20 13 18 19 15 16 17 15 16 17 15 16 17 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 18 19 9 18 19 9 18 19 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 53.5823 -56.8167 -44.0407 69.3889 111.0012 -14.6576 -133.6037 -2.071 -123.3157 120.2406 171.0504 -67.878 52.7905 -64.9132 56.1585 176.827 60.5535 -178.3748 -57.7063 -43.7898 78.9197 -168.6846 -166.5725 -43.8629 68.5327 69.1693 -168.1212 -55.7255 68.2392 -172.8287 -53.7574 -53.8781 65.054 -175.8747 -174.8375 -55.9054 63.1658 58.9404 -60.8532 178.7785 178.8833 59.0896 -61.2786 -60.3338 179.8725 59.5043 64.1778 -175.3651 -55.6502 -53.0603 67.3969 -172.8883 -174.0563 -53.5992 66.1157 52.2009 169.9438 -64.723 -69.736 48.0069 173.34 176.1704 -66.0867 59.2464 -165.228 -44.5546 75.0305 72.0126 -167.314 -47.7289 -54.2437 66.4298 -173.9852 -38.3651 80.7605 -157.5205 84.3495 -156.5249 -34.8059 -150.3516 -31.226 90.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9122 LenP2D= 29470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.67D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00254 0.00272 0.00319 0.00388 0.00509 0.00773 0.00889 0.02125 0.03884 0.04125 0.04278 0.04598 0.04812 0.05058 0.05212 0.05245 0.05305 0.05430 0.05532 0.05561 0.05603 0.05643 0.05711 0.07740 0.07954 0.08032 0.08392 0.08574 0.08769 0.09226 0.09817 0.10918 0.12744 0.14453 0.14901 0.15192 0.15645 0.15951 0.16000 0.16001 0.16002 0.16018 0.16036 0.16056 0.16122 0.16152 0.17570 0.19145 0.19996 0.21479 0.24834 0.24985 0.25232 0.25288 0.25647 0.26544 0.27264 0.28092 0.28548 0.28640 0.28884 0.29334 0.30292 0.30626 0.31501 0.32076 0.32728 0.33504 0.33902 0.33906 0.33997 0.34129 0.34231 0.34264 0.34279 0.34336 0.36559 0.38040 0.44383 0.52524 0.56927 0.57266 0.57515 0.57676 0.58126 0.78423 RFO step: Lambda=-1.05393970D-06. 1 2 3 0.00145969 0.00000145 0.00000000 0.00000129 0.00000027 0.00000027 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 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 A58 A59 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.43610 3.64749 3.02955 2.67856 2.63462 2.66138 2.65796 2.64343 2.68015 2.86704 2.75515 2.94983 2.91545 2.09166 2.94063 2.92637 2.93535 2.94419 2.08244 2.08136 2.96481 2.97101 2.08879 2.08770 2.09207 2.08576 2.08831 2.08807 2.09163 2.08838 2.08516 1.68308 1.91404 1.86015 2.07921 2.03176 1.90557 1.94971 1.77489 2.00719 1.88698 1.92434 1.88975 1.96340 1.87378 1.92101 1.90124 1.91317 2.01784 1.91847 1.88412 1.87227 1.88161 1.88551 2.00409 1.83959 1.85906 1.89232 1.93762 1.92869 1.96065 1.90855 1.95034 1.87211 1.89270 1.87598 1.94581 1.96565 1.90873 1.88206 1.88493 1.87358 1.94158 1.92024 1.93893 1.88414 1.88544 1.89180 1.87971 1.86564 1.93896 1.86846 1.98289 1.92303 1.86860 1.85988 1.93440 1.86830 1.97851 1.94804 0.88845 -1.03483 -0.71450 1.25360 2.03975 -0.20003 -2.25216 -0.11015 -2.19142 2.04223 3.02101 -1.13534 0.97082 -1.05487 1.07196 -3.10506 1.10373 -3.05263 -0.94646 -0.87846 1.24384 -2.98660 -3.06296 -0.94066 1.11209 1.08156 -3.07932 -1.02657 1.25218 -2.95457 -0.87975 -0.90048 1.17596 -3.03240 -2.99852 -0.92208 1.15274 1.01479 -1.10359 3.09803 3.12378 1.00540 -1.07617 -1.06859 3.09622 1.01465 1.07249 -3.12361 -1.02865 -0.97018 1.11690 -3.07133 -3.07306 -0.98597 1.10898 1.05499 3.10659 -1.05483 -1.09191 0.95970 3.08146 -3.11871 -1.06710 1.05466 -2.97262 -0.84998 1.24637 1.15648 -3.00407 -0.90772 -0.97076 1.15188 -3.03495 -0.86572 1.23600 -2.93586 1.32758 -2.85389 -0.74256 -2.85528 -0.75356 1.35776 -0.00026 0.00016 0.00020 0.00018 0.00016 0.00020 0.00010 0.00021 0.00018 -0.00001 -0.00020 -0.00009 0.00005 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00021 0.00001 -0.00006 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00007 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00011 0.00005 -0.00013 0.00010 0.00014 -0.00009 -0.00011 0.00008 -0.00013 0.00008 0.00014 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00025 0.00170 -0.00017 0.00001 0.00009 0.00001 0.00023 -0.00001 0.00004 0.00017 -0.00020 -0.00022 -0.00014 -0.00001 -0.00007 -0.00008 0.00009 -0.00012 0.00005 0.00012 -0.00020 -0.00022 -0.00005 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 0.00000 -0.00010 -0.00029 0.00004 -0.00041 -0.00015 0.00005 -0.00014 -0.00006 0.00013 0.00017 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-0.00071 -0.00067 -0.00047 -0.00056 -0.00051 0.00066 0.00064 0.00074 0.00106 0.00104 0.00114 0.00074 0.00072 0.00082 -0.00094 0.00110 -0.00004 0.00033 0.00036 0.00036 0.00029 0.00037 0.00036 0.00009 -0.00041 -0.00009 0.00022 0.00004 0.00003 0.00001 0.00005 0.00026 -0.00006 -0.00012 -0.00027 0.00041 -0.00010 -0.00006 -0.00010 -0.00007 -0.00009 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 0.00022 -0.00018 0.00027 -0.00018 0.00005 -0.00024 -0.00021 0.00039 0.00007 -0.00012 0.00007 0.00021 0.00008 -0.00003 -0.00024 -0.00010 -0.00019 -0.00002 -0.00008 -0.00001 0.00009 0.00025 0.00003 0.00008 -0.00006 -0.00017 0.00019 -0.00008 0.00001 -0.00007 0.00003 -0.00005 0.00001 0.00007 0.00013 -0.00022 0.00010 0.00003 -0.00007 0.00003 -0.00011 0.00004 -0.00006 0.00004 0.00004 0.00006 -0.00017 -0.00034 0.00008 -0.00049 0.00035 0.00051 -0.00032 -0.00024 0.00020 -0.00043 0.00023 0.00048 0.00052 0.00069 0.00084 0.00101 -0.00062 -0.00099 -0.00062 -0.00144 -0.00130 -0.00122 0.00023 0.00038 0.00044 0.00025 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0.00004 -0.00012 0.00015 0.00038 0.00027 0.00005 0.00003 -0.00036 0.00026 -0.00026 0.00006 -0.00012 -0.00002 -0.00004 0.00002 0.00010 0.00012 -0.00033 0.00011 0.00006 -0.00004 0.00008 -0.00010 0.00009 -0.00004 0.00000 0.00002 0.00003 -0.00022 -0.00039 0.00019 -0.00041 0.00020 0.00056 -0.00030 -0.00033 0.00012 -0.00043 0.00024 0.00060 0.00039 0.00091 0.00142 0.00140 -0.00082 -0.00102 -0.00079 -0.00231 -0.00205 -0.00179 -0.00034 -0.00034 -0.00020 -0.00043 -0.00043 -0.00029 0.00001 0.00001 0.00015 0.00007 -0.00037 0.00008 0.00010 -0.00034 0.00012 -0.00044 -0.00088 -0.00042 0.00007 -0.00003 0.00001 0.00003 -0.00007 -0.00003 0.00009 -0.00001 0.00003 -0.00068 -0.00061 -0.00058 -0.00064 -0.00058 -0.00055 -0.00084 -0.00078 -0.00075 -0.00168 -0.00168 -0.00161 -0.00166 -0.00167 -0.00160 -0.00155 -0.00156 -0.00149 0.00166 0.00163 0.00123 0.00204 0.00201 0.00161 0.00159 0.00156 0.00116 0.00187 0.00187 0.00188 0.00172 0.00172 0.00173 0.00180 0.00180 0.00181 0.00195 0.00182 0.00189 0.00247 0.00234 0.00240 0.00201 0.00188 0.00195 3.43491 3.65029 3.02934 2.67890 2.63507 2.66176 2.65848 2.64379 2.68055 2.86729 2.75454 2.94953 2.91553 2.09169 2.94059 2.92631 2.93549 2.94434 2.08243 2.08136 2.96434 2.97120 2.08864 2.08760 2.09192 2.08564 2.08818 2.08795 2.09152 2.08827 2.08508 1.68301 1.91416 1.85968 2.07952 2.03117 1.90547 1.94951 1.77455 2.00751 1.88718 1.92438 1.88978 1.96343 1.87387 1.92098 1.90107 1.91322 2.01748 1.91844 1.88416 1.87215 1.88176 1.88588 2.00436 1.83963 1.85909 1.89196 1.93787 1.92843 1.96071 1.90842 1.95033 1.87206 1.89272 1.87609 1.94593 1.96532 1.90884 1.88213 1.88488 1.87367 1.94149 1.92033 1.93889 1.88414 1.88546 1.89183 1.87950 1.86524 1.93915 1.86805 1.98310 1.92359 1.86830 1.85955 1.93452 1.86787 1.97875 1.94864 0.88885 -1.03392 -0.71309 1.25500 2.03893 -0.20105 -2.25296 -0.11247 -2.19347 2.04044 3.02067 -1.13568 0.97063 -1.05530 1.07153 -3.10534 1.10374 -3.05262 -0.94631 -0.87839 1.24347 -2.98651 -3.06286 -0.94100 1.11221 1.08113 -3.08019 -1.02699 1.25224 -2.95460 -0.87974 -0.90045 1.17589 -3.03243 -2.99843 -0.92209 1.15277 1.01411 -1.10420 3.09744 3.12313 1.00482 -1.07672 -1.06943 3.09544 1.01390 1.07082 -3.12529 -1.03027 -0.97185 1.11523 -3.07293 -3.07461 -0.98753 1.10749 1.05665 3.10822 -1.05360 -1.08987 0.96170 3.08306 -3.11712 -1.06554 1.05582 -2.97076 -0.84811 1.24825 1.15820 -3.00234 -0.90598 -0.96896 1.15369 -3.03313 -0.86377 1.23782 -2.93397 1.33005 -2.85155 -0.74016 -2.85327 -0.75168 1.35971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000060 0.007027 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194783e-06 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 1 1 1 2 3 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 8 9 10 18 18 18 19 19 19 11 14 12 13 20 15 16 17 14 21 22 18 19 23 24 25 26 27 28 29 30 31 1.8183 1.9302 1.6032 1.4174 1.3942 1.4083 1.4065 1.3988 1.4183 1.5172 1.458 1.561 1.5428 1.1069 1.5561 1.5486 1.5533 1.558 1.102 1.1014 1.5689 1.5722 1.1053 1.1048 1.1071 1.1037 1.1051 1.105 1.1068 1.1051 1.1034 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A58 A59 8 8 9 1 1 8 8 8 12 12 13 11 11 11 15 15 16 11 11 11 14 14 21 9 9 9 13 13 18 12 12 12 23 23 24 12 12 12 26 26 27 12 12 12 29 29 30 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 8 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 10 10 11 14 12 13 20 13 20 20 15 16 17 16 17 17 14 21 22 21 22 22 13 18 19 18 19 19 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 4 14 4 14 14 6 7 14 7 14 14 96.4335 109.6666 106.5788 119.1301 116.4112 109.181 111.7099 101.6939 115.0037 108.1158 110.2565 108.2748 112.4945 107.3597 110.0655 108.9331 109.6165 115.6136 109.9202 107.9523 107.2729 107.8083 108.0317 114.8261 105.4005 106.5161 108.4217 111.0172 110.506 112.3371 109.3516 111.7465 107.2639 108.4435 107.4859 111.4867 112.6233 109.3623 107.8344 107.9984 107.3483 111.2445 110.0216 111.0924 107.9533 108.0275 108.3921 107.6997 106.8931 111.0944 107.0551 113.6114 110.1813 107.0629 106.5632 110.8329 107.0458 113.3601 111.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 10 8 10 1 1 1 1 1 1 8 8 8 13 13 13 20 20 20 8 8 8 12 12 12 20 20 20 11 11 11 16 16 16 17 17 17 11 11 11 15 15 15 17 17 17 11 11 11 15 15 15 16 16 16 11 11 11 21 21 21 22 22 22 9 9 9 13 13 13 19 19 19 9 9 9 13 13 13 18 18 1 1 1 1 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 9 9 11 11 11 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 11 14 14 12 13 20 13 18 19 15 16 17 15 16 17 15 16 17 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 18 19 9 18 19 9 18 19 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 50.9046 -59.2912 -40.938 71.8262 116.869 -11.461 -129.0395 -6.3113 -125.5588 117.011 173.0912 -65.0504 55.6242 -60.4396 61.4188 -177.9066 63.239 -174.9027 -54.2281 -50.3322 71.267 -171.1193 -175.4948 -53.8957 63.718 61.969 -176.4318 -58.8181 71.7444 -169.2846 -50.4058 -51.5935 67.3775 -173.7437 -171.8025 -52.8314 66.0473 58.143 -63.2311 177.5038 178.9793 57.6052 -61.6599 -61.2256 177.4003 58.1352 61.4494 -178.9694 -58.9375 -55.5874 63.9938 -175.9743 -176.0731 -56.4919 63.54 60.4463 177.9946 -60.4373 -62.5618 54.9865 176.5546 -178.6887 -61.1404 60.4277 -170.3188 -48.7003 71.4118 66.2612 -172.1204 -52.0082 -55.6204 65.9981 -173.8898 -49.6021 70.8176 -168.2124 76.0647 -163.5156 -42.5457 -163.5955 -43.1758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.1499191999999 AuxInfo=1/0/N:15,16,17,13,11,12,14,18,19,2,3,4,5,6,7,10,8,9,1/E:(1,2,3)(8,9)(10,11,12,13,14,15)/CRV:16.1,19.3/rA:31S3FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s8;s11;s11;s9s13;s12;s12;s12;s2s3s4s14;s5s6s7s14;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975831 0.000000 4.218989 2.125171 0.000000 3.881569 2.114676 2.110447 0.000000 3.524943 4.269383 4.031484 4.806346 0.000000 4.602812 3.022964 2.747368 4.154205 2.111267 0.000000 4.722088 3.174867 4.007675 4.459157 2.121478 2.110456 0.000000 1.650493 5.212543 5.030255 4.602976 3.073570 4.656886 4.095912 0.000000 1.725708 3.561041 2.658456 2.936304 2.538318 2.989450 3.531520 2.510946 0.000000 1.442937 5.018031 4.424410 3.444343 4.702853 5.460077 5.469791 2.542533 2.548498 0.000000 2.712783 4.553844 4.971023 4.288736 3.141957 4.473158 3.345919 1.442888 2.956436 3.173809 0.000000 3.692152 5.623375 6.259839 5.160778 4.672318 5.985929 4.647938 2.446396 4.338790 3.704561 1.567589 0.000000 2.898781 3.092996 3.741521 2.881731 3.200089 3.756059 2.849706 2.453525 2.450420 3.044836 1.534726 2.597261 0.000000 2.727119 2.445977 2.437281 2.446136 2.409550 2.470536 2.462095 2.860481 1.401717 3.222787 2.569045 3.959489 1.530054 0.000000 5.016098 5.661763 6.777978 5.605361 5.282434 6.341936 4.637466 3.773486 5.298649 4.971860 2.513948 1.538818 3.074499 4.543580 0.000000 3.674780 5.860734 6.350687 4.882914 5.626883 6.712513 5.663768 3.026671 4.577750 3.107715 2.564690 1.531955 3.055320 4.376768 2.515088 0.000000 4.241115 6.975483 7.420514 6.521381 5.169426 6.845445 5.522473 2.793789 5.179881 4.495114 2.504883 1.537501 3.904966 5.057294 2.514159 2.513078 0.000000 3.769781 1.341513 1.335407 1.339133 3.709823 2.826841 3.312279 4.285735 2.357525 3.838015 3.940891 5.117521 2.554329 1.569150 5.516476 5.230776 6.388570 0.000000 3.720843 2.957502 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0.70702 0.89048 0.92643 0.90862 0.17750 0.21941 0.19692 1.17463 0.81379 0.82299 0.20494 0.82803 0.73988 0.80650 0.08506 0.08928 0.09393 1.17464 0.81380 0.82574 0.19891 0.74519 0.71902 0.90979 0.08220 0.08791 0.09571 0.51041 0.20830 0.49622 0.18607 0.50237 0.19455 0.51786 0.25951 0.51206 0.25528 0.51474 0.26140 0.51023 0.24775 0.51683 0.27461 0.51315 0.26335 0.51531 0.26986 0.51410 0.26339 0.51049 0.24315 -4.3048 -1.5028 -0.5708 4.5952 -119.5206 -114.4318 -126.2509 3.1176 0.9162 -0.4476 0.5472 5.6360 -6.1831 3.1176 0.9162 -0.4476 29.7482 -2.2643 -36.1891 15.6936 -13.4818 -5.8250 20.5314 -14.5614 -2.5948 0.9106 -3285.9702 -1082.9488 -1220.5214 1.3339 14.8748 -37.3196 -62.1799 58.5523 -92.5014 -745.9746 -761.2015 -398.4368 -22.7290 10.0391 5.4012 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 0 302.1499191999999 AuxInfo=1/0/N:15,16,17,13,11,12,14,18,19,2,3,4,5,6,7,10,8,9,1/E:(1,2,3)(8,9)(10,11,12,13,14,15)/CRV:16.1,19.3/rA:31S3FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s8;s11;s11;s9s13;s12;s12;s12;s2s3s4s14;s5s6s7s14;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173624 0.000000 4.542766 2.270348 0.000000 3.956529 2.269958 2.253647 0.000000 3.706669 4.312255 4.227277 4.886286 0.000000 4.751891 3.185513 2.702925 4.236203 2.256042 0.000000 4.971949 2.876375 3.893826 4.369117 2.264330 2.265257 0.000000 1.818304 5.306642 5.326623 4.711695 3.075432 4.787962 4.290642 0.000000 1.930167 3.670378 2.749578 2.915768 2.735842 2.980214 3.687330 2.796119 0.000000 1.603170 5.243375 4.824230 3.523744 4.979559 5.722185 5.729449 2.799730 2.839289 0.000000 2.879906 4.438874 5.085298 4.282968 3.000314 4.508936 3.363761 1.517171 3.149518 3.402888 0.000000 3.912971 5.448723 6.396646 5.193596 4.476447 5.996714 4.550624 2.508924 4.573076 3.986218 1.560985 0.000000 2.992246 2.995334 3.797429 2.831012 3.137763 3.815570 2.840530 2.532524 2.541745 3.182966 1.542790 2.617770 0.000000 2.890447 2.464006 2.481414 2.443248 2.454184 2.484469 2.475075 3.024412 1.457961 3.468780 2.624076 4.026135 1.558000 0.000000 5.211192 5.292782 6.740033 5.524016 5.034081 6.278689 4.408404 3.863937 5.454720 5.193730 2.526173 1.556112 3.065206 4.530553 0.000000 3.894582 5.886511 6.687064 5.073909 5.559213 6.861605 5.666180 3.066512 4.896384 3.376159 2.585425 1.548568 3.155805 4.566730 2.544226 0.000000 4.538149 6.798846 7.591234 6.597088 4.916475 6.811709 5.409635 2.866613 5.464088 4.886361 2.509262 1.553321 3.931918 5.130689 2.530384 2.534952 0.000000 3.973374 1.417434 1.394183 1.408343 3.803778 2.866968 3.173413 4.465390 2.408741 4.096381 3.961375 5.148294 2.536477 1.568908 5.403860 5.438545 6.441489 0.000000 3.906922 2.938346 3.072791 3.817796 1.406534 1.398844 1.418274 3.598049 2.429137 4.849094 3.138798 4.608350 2.579951 1.572191 4.919236 5.544320 5.438941 2.580968 0.000000 3.572888 4.639056 5.348207 4.942456 2.416013 4.189007 2.841015 2.051261 3.538341 4.382732 1.106857 2.176299 2.188101 2.904895 2.759925 3.519972 2.663006 4.327160 2.819436 0.000000 2.901709 3.287391 3.952695 2.389153 4.103220 4.608773 3.863603 2.875750 2.794954 2.524187 2.180152 2.827312 1.101981 2.159003 3.380952 2.776703 4.254264 2.682287 3.513139 3.097726 0.000000 4.092786 2.635620 4.077777 3.142377 3.552092 3.980840 2.493157 3.460309 3.451090 4.192668 2.154252 2.872039 1.101409 2.165660 2.715073 3.563406 4.241476 2.742928 2.789212 2.486347 1.782938 0.000000 5.345185 4.636597 6.270457 4.880794 5.298198 6.165059 4.329198 4.301686 5.377258 5.108767 2.893534 2.225010 2.847992 4.319219 1.105338 2.756977 3.511291 4.889133 4.885252 3.292491 2.983668 2.273213 0.000000 6.055404 6.314755 7.811740 6.479193 6.052795 7.373040 5.457576 4.666567 6.483405 5.926600 3.483665 2.186621 4.123450 5.616447 1.104764 2.838221 2.698355 6.459917 6.010835 3.705513 4.308691 3.782916 1.779628 0.000000 5.578053 5.237860 6.751171 5.870113 4.615552 5.888430 3.839417 4.101015 5.572599 5.827541 2.709687 2.218932 3.289225 4.542037 1.107078 3.519196 2.844594 5.484896 4.566767 2.487158 3.903634 2.785742 1.794903 1.783568 0.000000 3.298396 6.313064 6.746438 5.212931 5.603820 6.985626 6.100332 2.734800 4.669323 2.749649 2.841498 2.206450 3.501757 4.679283 3.518095 1.103739 2.805582 5.628442 5.729112 3.820466 3.052516 4.174593 3.790461 3.844525 4.386989 0.000000 3.994117 5.254501 6.141252 4.303723 5.733889 6.687652 5.556017 3.541472 4.728176 3.172898 2.899099 2.221677 2.888074 4.285980 2.804855 1.105085 3.519811 4.861599 5.448814 3.910500 2.215790 3.203803 2.561403 3.219852 3.805781 1.785098 0.000000 4.933958 6.797072 7.737685 6.040076 6.528157 7.889734 6.542563 4.031658 6.000651 4.343311 3.532932 2.180276 4.169628 5.631809 2.788039 1.104961 2.748298 6.457429 6.548144 4.337278 3.794823 4.418686 3.071393 2.632415 3.829203 1.786857 1.780549 0.000000 5.045218 6.887149 7.744401 7.015205 4.599496 6.589483 5.073619 3.244854 5.706153 5.636640 2.769816 2.209949 4.214980 5.268948 2.750014 3.509508 1.106845 6.644338 5.250515 2.454974 4.777479 4.387812 3.812308 2.971552 2.613719 3.840574 4.390632 3.753953 0.000000 5.439321 7.603375 8.526264 7.354015 6.004193 7.855670 6.340749 3.877273 6.464467 5.572344 3.484118 2.193069 4.784107 6.097570 2.800250 2.746607 1.105123 7.318189 6.469717 3.696314 4.968858 4.989022 3.776279 2.511414 3.257217 3.109884 3.767536 2.496264 1.788990 0.000000 4.042951 7.176881 7.647371 6.735775 4.903303 6.898926 5.821036 2.472385 5.254170 4.519975 2.744927 2.205440 4.217064 5.222159 3.504022 2.819890 1.103420 6.611191 5.588677 2.984416 4.468534 4.766719 4.385861 3.745485 3.833847 2.640842 3.849974 3.148145 1.788455 1.791180 0.000000 0.4683318 0.2723950 0.2481372 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9077 LenP2D= 29150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.87D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1570.85578404570 -1570.53997227971 0.315811765983 -1570.86762913630 -0.327656856588 -1570.23541513768 0.632213998619 -1571.44084314472 -1.205428007038 -1571.44745593004 -0.006612785318 -1571.45754774841 -0.010091818373 -1571.45774223851 -0.000194490092 -1571.45779217992 -0.000049941411 -1571.45780371588 -0.000011535965 -1571.45778719644 0.000016519443 -1571.45778576739 0.000001429053 -1571.45778758740 -0.000001820015 -1571.45778773058 -0.000000143175 -1571.45778776246 -0.000000031888 -1571.45778776294 -0.000000000471 -1571.45778776301 -0.000000000072 -1571.45778776306 -0.000000000048 -1571.45778776 18 1.567814313988e+03 -7.771032080717e+03 2.603537819039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69365145e+00 -5.91234134e-01 -2.24568701e-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 16 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028694284 0.125083256 -0.103112195 0.011693686 -0.065384419 -0.030610356 0.045387815 0.048283997 -0.010960917 -0.039633161 0.002811305 0.058189052 -0.039770780 0.050215986 -0.025884004 0.067524327 0.010521066 0.010560675 -0.022824703 -0.067515248 -0.015357347 -0.041303452 -0.000861128 -0.045064364 0.048614827 0.013777203 -0.004138740 -0.037071498 -0.055188195 0.171106504 -0.009492993 -0.025814323 -0.010799424 0.003459004 -0.003747479 -0.006570908 -0.006224914 -0.023743489 0.013582970 0.012042780 -0.022193146 -0.001092585 -0.002362897 -0.003380948 0.000103557 0.000408803 0.005466249 0.004928624 -0.001379674 0.006091383 -0.000430770 -0.015311278 0.009581077 -0.021274577 -0.004602268 -0.000854523 0.025215590 -0.001357629 -0.004320499 0.006984203 0.007201216 0.005326908 -0.010230124 0.001991201 0.007369807 -0.003794508 0.004925275 -0.003843409 0.004263939 -0.004898263 -0.000254712 0.001642546 0.002040980 -0.000345432 -0.007574631 -0.000741284 0.002770689 0.000663019 0.001982254 -0.003614764 0.003912999 -0.005550452 -0.003292084 -0.000836439 0.001460043 -0.002475963 -0.007415152 -0.005175815 -0.003669303 0.003279348 0.000274563 0.003200140 0.000714017 0.171106504 0.033019706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.54397430215 -1571.54400023715 -0.000025935001 -1571.54396812100 0.000032116146 -1571.54399992060 -0.000031799594 -1571.54400187988 -0.000001959284 -1571.54400192848 -0.000000048595 -1571.54400193644 -0.000000007965 -1571.54400193678 -0.000000000340 -1571.54400193683 -0.000000000047 -1571.54400193686 -0.000000000035 -1571.54400194 10 1.565363012720e+03 -7.651392063756e+03 2.545836632463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O O O O O O O O O O O O O O O V V V 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74146 1.22670 0.98527 0.99970 1.23542 0.72331 1.78957 1.80010 1.79211 0.21171 0.20975 0.21033 0.57922 0.72293 0.62716 0.37602 0.57834 0.20866 1.13104 0.86121 1.03261 0.90960 1.40444 1.11042 1.39140 0.49406 0.32851 0.48904 1.13104 0.86119 1.03488 0.90721 1.14903 1.34466 1.41503 0.33597 0.45035 0.48923 1.13103 0.86121 1.03305 0.90940 1.39308 1.41035 1.10495 0.48245 0.49358 0.32147 1.13103 0.86120 1.03289 0.91120 1.31543 1.28273 1.31056 0.43809 0.42426 0.43109 1.13104 0.86120 1.03457 0.90649 1.10920 1.39646 1.40349 0.31952 0.48491 0.47697 1.13104 0.86122 1.03185 0.91158 1.39490 1.13844 1.37399 0.49241 0.34885 0.47024 1.13269 0.85900 0.96661 0.96005 1.16837 1.00546 1.13698 0.45974 0.32197 0.43012 1.13269 0.85895 0.96816 0.95957 1.05017 0.97607 1.28486 0.40202 0.28258 0.48661 1.13288 0.85886 0.98723 1.01854 1.12489 1.20447 0.92537 0.45582 0.47300 0.30518 1.17456 0.81383 0.74380 0.61712 0.90368 0.65191 0.95248 0.02814 -0.00554 0.15808 1.17441 0.81400 0.72687 0.49059 0.83434 0.85310 0.86967 0.01154 -0.03229 -0.04892 1.17417 0.81409 0.71213 0.70390 0.82398 0.92491 0.95395 0.04495 0.27736 0.23739 1.17444 0.81385 0.73988 0.56032 0.91084 0.76344 0.84634 0.05698 -0.00431 0.05573 1.17426 0.81428 0.72273 0.72264 0.92672 0.85868 0.91945 0.23786 0.13374 0.22911 1.17424 0.81427 0.72268 0.71799 0.91859 0.93146 0.86033 0.21605 0.23632 0.12641 1.17425 0.81424 0.72355 0.71412 0.88346 0.92559 0.89617 0.17875 0.22436 0.18576 1.17488 0.81373 0.81482 0.29440 0.79403 0.72291 0.76275 0.07217 0.08176 0.09016 1.17489 0.81375 0.81860 0.29336 0.70510 0.68642 0.88528 0.07380 0.08053 0.08971 0.51312 0.21608 0.50421 0.16391 0.50633 0.18992 0.51269 0.26620 0.50920 0.26097 0.50971 0.27048 0.50837 0.25796 0.51201 0.27407 0.50982 0.27472 0.51072 0.27983 0.51034 0.27314 0.50861 0.24585 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 S F F F F F F O O O C C C C C C C C C H H H H H H H H H H H H 0.982239 -0.152333 -0.118582 -0.140583 -0.138479 -0.123827 -0.154516 -0.440990 -0.401664 -0.486228 -0.038066 0.306689 -0.666831 0.082515 -0.739456 -0.718341 -0.720265 0.378406 0.378556 0.270798 0.331880 0.303756 0.221116 0.229839 0.219811 0.233668 0.213921 0.215461 0.209452 0.216514 0.245543 0.00000 -1.67299774e+00 -3.60617466e-01 -1.89811908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2523 -0.9166 -0.4825 4.3767 -119.6019 -113.9642 -126.8626 3.6611 0.9837 -0.1116 0.5410 6.1787 -6.7197 3.6611 0.9837 -0.1116 28.5195 3.1752 -45.2013 13.3113 -17.0070 -8.3282 21.5019 -16.3417 -2.2321 0.2431 -3313.0123 -1196.4666 -1295.8911 28.8575 36.2661 -13.8638 -92.7553 73.0973 -136.6161 -771.6251 -780.3205 -431.0927 -34.5236 14.2238 11.0733 0 -1571.5440019 3.469E-9 1.21E-4 0.4022175,4.5936907,-4.9959081,2.7219432,0.73137,-0.0829869 C01 [X(C9H12F6O3S1)] -1.6729977 -0.3606175 -0.1898119 @ -0.000305087 0.000032968 -0.000315268 0.000050111 -0.000179051 -0.000002813 0.000166671 0.000033756 0.000049404 0.000033408 -0.000054115 0.000212227 -0.000023071 0.000042171 -0.000119006 0.000187395 0.000007734 -0.000124414 -0.000000730 -0.000138808 -0.000153514 0.000183000 0.000116614 0.000126307 0.000169422 -0.000266511 -0.000100283 -0.000002362 -0.000078603 0.000180494 -0.000139928 -0.000052720 0.000062081 0.000133498 0.000031916 0.000023113 0.000077395 -0.000141100 0.000090728 0.000080005 0.000165825 0.000090295 -0.000003385 -0.000048791 -0.000018780 -0.000018666 0.000007396 0.000044909 -0.000083630 -0.000003017 -0.000050541 -0.000411744 0.000269538 -0.000385047 -0.000154995 0.000104306 0.000372816 0.000011884 0.000032443 -0.000015897 0.000001127 0.000044664 0.000006278 0.000005200 -0.000004940 -0.000014038 -0.000044966 0.000029903 -0.000031360 0.000035179 0.000024890 0.000008807 -0.000017079 0.000016145 0.000062808 -0.000005737 -0.000055568 -0.000001748 -0.000008549 0.000019428 -0.000055783 0.000046428 0.000035431 -0.000000708 -0.000003569 0.000010444 0.000058119 0.000041594 0.000023728 -0.000015522 0.000001184 -0.000026076 0.000016336 302.1499191999999 AuxInfo=1/0/N:15,16,17,13,11,12,14,18,19,2,3,4,5,6,7,10,8,9,1/E:(1,2,3)(8,9)(10,11,12,13,14,15)/CRV:16.1,19.3/rA:31S3FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s8;s11;s11;s9s13;s12;s12;s12;s2s3s4s14;s5s6s7s14;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000294292 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H12F6O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.1499191999999 0 1 AuxInfo=1/0/N:15,16,17,13,11,12,14,18,19,2,3,4,5,6,7,10,8,9,1/E:(1,2,3)(8,9)(10,11,12,13,14,15)/CRV:16.1,19.3/rA:31S3FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s8;s11;s11;s9s13;s12;s12;s12;s2s3s4s14;s5s6s7s14;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17139.inp" -scrdir="/scratch/" chk=000294292-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294292 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 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000602 0.000138 0.046419 0.014757 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.005921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1968.6483676090 222 516 222 80 80 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 31 31 31 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 0 302.1499191999999 AuxInfo=1/0/N:15,16,17,13,11,12,14,18,19,2,3,4,5,6,7,10,8,9,1/E:(1,2,3)(8,9)(10,11,12,13,14,15)/CRV:16.1,19.3/rA:31S3FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s8;s11;s11;s9s13;s12;s12;s12;s2s3s4s14;s5s6s7s14;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173625 0.000000 4.542767 2.270348 0.000000 3.956530 2.269958 2.253647 0.000000 3.706669 4.312255 4.227277 4.886287 0.000000 4.751892 3.185512 2.702924 4.236203 2.256042 0.000000 4.971950 2.876375 3.893827 4.369118 2.264329 2.265258 0.000000 1.818304 5.306643 5.326623 4.711695 3.075432 4.787962 4.290641 0.000000 1.930168 3.670378 2.749578 2.915768 2.735842 2.980213 3.687329 2.796119 0.000000 1.603170 5.243375 4.824230 3.523744 4.979559 5.722185 5.729449 2.799730 2.839289 0.000000 2.879906 4.438875 5.085299 4.282968 3.000315 4.508936 3.363762 1.517171 3.149518 3.402888 0.000000 3.912971 5.448723 6.396646 5.193596 4.476448 5.996715 4.550624 2.508924 4.573076 3.986218 1.560985 0.000000 2.992246 2.995334 3.797429 2.831012 3.137764 3.815570 2.840531 2.532524 2.541744 3.182966 1.542790 2.617770 0.000000 2.890448 2.464006 2.481414 2.443248 2.454184 2.484469 2.475076 3.024412 1.457960 3.468780 2.624077 4.026136 1.558001 0.000000 5.211192 5.292782 6.740033 5.524016 5.034081 6.278689 4.408404 3.863937 5.454719 5.193730 2.526172 1.556112 3.065206 4.530553 0.000000 3.894582 5.886511 6.687064 5.073909 5.559213 6.861605 5.666180 3.066512 4.896383 3.376159 2.585424 1.548567 3.155804 4.566730 2.544226 0.000000 4.538149 6.798846 7.591234 6.597088 4.916475 6.811709 5.409634 2.866613 5.464087 4.886361 2.509261 1.553321 3.931917 5.130689 2.530384 2.534952 0.000000 3.973375 1.417434 1.394183 1.408343 3.803778 2.866968 3.173414 4.465390 2.408741 4.096381 3.961376 5.148295 2.536478 1.568908 5.403860 5.438545 6.441489 0.000000 3.906922 2.938346 3.072790 3.817796 1.406534 1.398844 1.418274 3.598049 2.429136 4.849094 3.138798 4.608350 2.579951 1.572190 4.919235 5.544319 5.438940 2.580968 0.000000 3.572888 4.639056 5.348207 4.942456 2.416013 4.189007 2.841014 2.051261 3.538340 4.382732 1.106857 2.176300 2.188101 2.904895 2.759925 3.519972 2.663006 4.327160 2.819436 0.000000 2.901709 3.287391 3.952695 2.389153 4.103220 4.608773 3.863603 2.875751 2.794954 2.524187 2.180152 2.827313 1.101980 2.159003 3.380951 2.776702 4.254264 2.682287 3.513138 3.097726 0.000000 4.092787 2.635620 4.077777 3.142377 3.552092 3.980840 2.493157 3.460309 3.451089 4.192669 2.154253 2.872040 1.101410 2.165660 2.715073 3.563406 4.241476 2.742928 2.789212 2.486348 1.782938 0.000000 5.345185 4.636598 6.270458 4.880794 5.298199 6.165059 4.329198 4.301685 5.377257 5.108767 2.893534 2.225010 2.847992 4.319220 1.105338 2.756976 3.511290 4.889134 4.885252 3.292492 2.983668 2.273213 0.000000 6.055403 6.314755 7.811740 6.479192 6.052796 7.373040 5.457576 4.666567 6.483404 5.926599 3.483665 2.186620 4.123450 5.616448 1.104764 2.838221 2.698355 6.459917 6.010834 3.705514 4.308691 3.782916 1.779628 0.000000 5.578053 5.237860 6.751171 5.870112 4.615552 5.888430 3.839416 4.101015 5.572598 5.827540 2.709687 2.218932 3.289225 4.542037 1.107078 3.519195 2.844594 5.484895 4.566766 2.487158 3.903633 2.785741 1.794902 1.783568 0.000000 3.298396 6.313065 6.746439 5.212931 5.603821 6.985626 6.100333 2.734800 4.669323 2.749648 2.841498 2.206450 3.501757 4.679284 3.518096 1.103739 2.805583 5.628442 5.729112 3.820467 3.052516 4.174593 3.790461 3.844525 4.386989 0.000000 3.994117 5.254501 6.141252 4.303723 5.733889 6.687653 5.556017 3.541472 4.728175 3.172898 2.899099 2.221676 2.888074 4.285981 2.804854 1.105085 3.519811 4.861600 5.448814 3.910500 2.215790 3.203804 2.561402 3.219851 3.805780 1.785098 0.000000 4.933958 6.797072 7.737685 6.040076 6.528157 7.889734 6.542563 4.031658 6.000650 4.343311 3.532932 2.180276 4.169627 5.631809 2.788039 1.104960 2.748298 6.457429 6.548144 4.337279 3.794823 4.418686 3.071393 2.632415 3.829203 1.786857 1.780548 0.000000 5.045218 6.887149 7.744402 7.015205 4.599497 6.589484 5.073619 3.244854 5.706153 5.636640 2.769816 2.209949 4.214980 5.268949 2.750014 3.509508 1.106844 6.644339 5.250515 2.454974 4.777479 4.387813 3.812308 2.971553 2.613720 3.840575 4.390632 3.753953 0.000000 5.439321 7.603376 8.526265 7.354015 6.004194 7.855671 6.340750 3.877273 6.464467 5.572344 3.484118 2.193069 4.784107 6.097570 2.800251 2.746608 1.105123 7.318190 6.469717 3.696314 4.968859 4.989023 3.776279 2.511415 3.257218 3.109885 3.767536 2.496265 1.788990 0.000000 4.042951 7.176882 7.647372 6.735775 4.903303 6.898927 5.821036 2.472385 5.254170 4.519976 2.744927 2.205440 4.217064 5.222159 3.504023 2.819891 1.103420 6.611192 5.588677 2.984417 4.468535 4.766720 4.385861 3.745486 3.833847 2.640843 3.849975 3.148145 1.788455 1.791180 0.000000 C9H12F6O3S 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 0 302.1499191999999 AuxInfo=1/0/N:15,16,17,13,11,12,14,18,19,2,3,4,5,6,7,10,8,9,1/E:(1,2,3)(8,9)(10,11,12,13,14,15)/CRV:16.1,19.3/rA:31S3FFFFFFOOO1CCCCCCCCCHHHHHHHHHHHH/rB:;;;;;;s1;s1;s1;s8;s11;s11;s9s13;s12;s12;s12;s2s3s4s14;s5s6s7s14;s11;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4683318 0.2723950 0.2481372 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= 10153 NPrTT= 51794 LenC2= 9077 LenP2D= 29150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.87D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1570.85222672060 -1570.96963196628 -0.117405245683 -1569.08759379610 1.882038170175 -1570.91179603084 -1.824202234735 -1571.32527674484 -0.413480714004 -1571.24705204367 0.078224701173 -1571.49749534149 -0.250443297817 -1571.53778769344 -0.040292351952 -1571.54365615310 -0.005868459657 -1571.54405014487 -0.000393991777 -1571.54405407648 -0.000003931606 -1571.54407299011 -0.000018913634 -1571.54399361521 0.000079374905 -1571.54399296823 0.000000646975 -1571.54399308454 -0.000000116303 -1571.54399421607 -0.000001131537 -1571.54399431989 -0.000000103817 -1571.54399433330 -0.000000013408 -1571.54399433368 -0.000000000383 -1571.54399433387 -0.000000000185 -1571.54399433382 0.000000000050 -1571.54399433 21 1.565363007198e+03 -7.651392044180e+03 2.545836675039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921901. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.18D-14 1.04D-09 XBig12= 2.62D+02 7.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.18D-14 1.04D-09 XBig12= 2.67D+02 3.53D+00. 93 vectors produced by pass 2 Test12= 1.18D-14 1.04D-09 XBig12= 9.18D-01 1.13D-01. 93 vectors produced by pass 3 Test12= 1.18D-14 1.04D-09 XBig12= 8.86D-04 4.61D-03. 70 vectors produced by pass 4 Test12= 1.18D-14 1.04D-09 XBig12= 2.52D-07 3.90D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.04D-09 XBig12= 1.63D-11 2.62D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.04D-09 XBig12= 3.70D-15 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.517 1.249 133.614 -2.295 -2.580 110.951 260.628 -13.316 289.882 -12.498 32.452 228.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2295S 2018-04-23T05:44:55.000+02:00 -88.29410 -24.33213 -24.33171 -24.33057 -24.32988 -24.32917 -24.32780 -18.83496 -18.83284 -18.82582 -10.18254 -10.18077 -10.05800 -9.99738 -9.95876 -9.94312 -9.90692 -9.89670 -9.89622 -7.88569 -5.90612 -5.90547 -5.89895 -1.22288 -1.21698 -1.14416 -1.14226 -1.13952 -1.13871 -1.01887 -0.96761 -0.94800 -0.79787 -0.76411 -0.70588 -0.68393 -0.67377 -0.63671 -0.63174 -0.62057 -0.58353 -0.56251 -0.55137 -0.54592 -0.54012 -0.52917 -0.51283 -0.49204 -0.48517 -0.46395 -0.45826 -0.43271 -0.42476 -0.41869 -0.41349 -0.41222 -0.40999 -0.40534 -0.40159 -0.39589 -0.38786 -0.38385 -0.38261 -0.37782 -0.37518 -0.37085 -0.36772 -0.36571 -0.36365 -0.35155 -0.34854 -0.34588 -0.33256 -0.32945 -0.30732 -0.30496 -0.29373 -0.28998 -0.28102 -0.26809 -0.15608 -0.12705 -0.04405 -0.02872 -0.00403 0.01412 0.01862 0.02032 0.03901 0.04828 0.05763 0.08368 0.08804 0.09872 0.10179 0.11231 0.11348 0.12876 0.13248 0.13975 0.15014 0.15531 0.16255 0.16504 0.17375 0.18218 0.19333 0.19491 0.20285 0.22099 0.23434 0.23689 0.24532 0.26772 0.27401 0.27650 0.29069 0.29755 0.30198 0.32099 0.32933 0.33769 0.34707 0.35386 0.35891 0.37156 0.37766 0.39947 0.40871 0.41946 0.42742 0.43180 0.44453 0.46119 0.46515 0.47926 0.49336 0.50893 0.51701 0.55253 0.60864 0.61514 0.64302 0.64685 0.67200 0.70114 0.70879 0.72964 0.73021 0.75824 0.77755 0.78347 0.80220 0.81485 0.83500 0.84400 0.86707 0.87180 0.90702 0.91056 0.92328 0.93534 0.95048 0.95650 0.96348 0.98281 0.99067 1.00105 1.02259 1.03510 1.03762 1.04793 1.06722 1.08911 1.09816 1.11063 1.11591 1.12733 1.13277 1.15612 1.16555 1.17424 1.18572 1.21126 1.24393 1.26250 1.27406 1.30526 1.36010 1.42547 1.48182 1.62600 1.79397 1.83111 1.85222 1.90914 1.92542 2.11600 2.15879 4.98618 4.99821 5.01965 7.19729 22.22921 22.33950 22.46154 22.51844 22.59916 22.62391 22.63356 22.64223 22.66623 41.35203 41.44918 41.54329 52.90374 52.90677 52.94362 52.94760 53.00806 53.03981 191.40429 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 S F F F F F F O O O C C C C C C C C C H H H H H H H H H H H H 0.982208 -0.152265 -0.118567 -0.140556 -0.138511 -0.123815 -0.154494 -0.440960 -0.401781 -0.486190 -0.037783 0.306355 -0.667352 0.083268 -0.739477 -0.718274 -0.720160 0.378150 0.378278 0.270768 0.331887 0.303856 0.221167 0.229891 0.219836 0.233673 0.213918 0.215452 0.209439 0.216518 0.245523 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 16 17 18 19 S F F F F F F O O O C C C C C C C C C 0.982208 -0.152265 -0.118567 -0.140556 -0.138511 -0.123815 -0.154494 -0.440960 -0.401781 -0.486190 0.232985 0.306355 -0.031609 0.083268 -0.068583 -0.055231 -0.048680 0.378150 0.378278 0.00000 -1.64745503e+00 -4.82038575e-01 1.34949515e-01 1.45517240e+02 1.24888598e+00 1.33613661e+02 -2.29454064e+00 -2.57969360e+00 1.10950927e+02 -8.0071 -3.9236 -0.0008 0.0002 0.0005 4.0511 29.3996 41.5332 54.1419 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 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 29.0003 41.4851 54.1261 58.7194 81.5773 92.2915 134.7749 144.2643 172.7203 185.7469 203.2078 213.2984 225.4582 238.3862 247.6478 260.7186 268.9569 278.3825 290.5893 304.8176 316.6058 323.7734 325.0728 365.9077 381.7056 416.6368 428.3985 451.4735 459.6777 470.4212 490.0150 491.5625 562.9043 572.6770 598.6818 615.2470 638.1157 688.4224 746.3932 789.0422 852.4175 881.6665 923.4794 927.8189 932.2789 940.4518 947.0814 988.2146 1003.6071 1018.9306 1022.1017 1042.9347 1050.8475 1068.2668 1095.0850 1114.0430 1151.6627 1171.0755 1203.9337 1221.0678 1248.9494 1272.5930 1305.1307 1326.6756 1371.6861 1381.3277 1383.8486 1408.2721 1453.7352 1459.6758 1462.0751 1467.9854 1484.3888 1489.3471 1496.6274 2972.3778 2977.8232 2987.0076 3016.0104 3048.9581 3065.8103 3071.2613 3074.8554 3079.6291 3091.0414 3094.9650 3113.4686 6.3428 4.7036 5.9136 13.1594 7.5999 7.0498 10.8491 8.4980 6.5626 1.6825 2.1255 2.8161 5.2345 2.1733 1.7978 1.7387 6.3324 6.8048 10.1204 4.3935 4.1519 2.7409 7.7050 2.4070 5.1026 6.7944 3.6850 7.7527 15.6713 7.1038 4.6633 12.9880 6.3469 5.5960 7.2973 7.4064 9.3114 7.2675 4.5615 3.9973 4.6318 4.0100 2.8182 1.6591 3.6252 1.9813 1.4400 12.2587 2.0083 1.7500 4.0209 2.6479 5.3987 6.8295 7.0765 4.2797 4.2723 7.9459 2.2363 3.0039 2.4970 1.5519 1.2412 1.3944 1.2605 1.2241 1.2246 1.2030 1.0745 1.0499 1.0486 1.0498 1.0557 1.0556 1.0601 1.0361 1.0363 1.0366 1.0851 1.0597 1.0995 1.0986 1.0992 1.0981 1.0997 1.0990 1.1022 0.0031 0.0048 0.0102 0.0267 0.0298 0.0354 0.1161 0.1042 0.1153 0.0342 0.0517 0.0755 0.1568 0.0728 0.0650 0.0696 0.2699 0.3107 0.5035 0.2405 0.2452 0.1693 0.4797 0.1899 0.4380 0.6949 0.3985 0.9310 1.9510 0.9262 0.6597 1.8491 1.1849 1.0813 1.5410 1.6518 2.2339 2.0293 1.4972 1.4663 1.9829 1.8366 1.4160 0.8415 1.8564 1.0324 0.7610 7.0534 1.1918 1.0704 2.4749 1.6969 3.5125 4.5920 4.9999 3.1294 3.3386 6.4204 1.9098 2.6389 2.2949 1.4808 1.2457 1.4460 1.3973 1.3761 1.3817 1.4056 1.3379 1.3180 1.3207 1.3329 1.3705 1.3796 1.3990 5.3933 5.4140 5.4491 5.8156 5.8042 6.0890 6.1057 6.1233 6.1362 6.1905 6.2025 6.2952 0.0432 0.0544 0.1046 0.2317 0.0837 0.3347 2.5984 1.6632 1.8500 0.3373 0.2252 0.5912 1.4833 1.1032 0.1859 1.1116 2.9503 2.8403 14.0816 8.5428 6.0857 1.4523 8.4512 1.8630 7.3892 10.9655 5.6835 3.2468 3.6918 28.8153 6.3608 1.0652 64.3994 18.2612 10.2293 35.3784 26.8946 0.4249 18.2037 40.2532 58.2274 71.0386 20.0066 4.1895 24.1020 42.3118 20.7986 35.8298 18.3622 26.6059 62.6775 220.9714 198.0361 71.7293 62.1686 16.2964 113.4166 299.5249 22.0693 10.1703 7.3006 3.6420 17.7827 8.0203 12.7820 35.8088 23.1964 12.7110 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