Gaussian 09 GINC-KIMIK2067 CBGUSER 000296237 EM64L-G09RevD.01 17-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 313.2235031999998 0 1 AuxInfo=1/0/N:22,19,15,17,14,18,12,11,20,16,13,21,2,10,7,9,8,6,5,4,3,1/CRV:4.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2/rA:38SFOOONN2N2N2NCCCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s3s6s11;s3s12;s1s14;s6s8;s6s7;s7s16;s1;s9s10s18;s2s8s9;s19;s11;s12;s13;s14;s15;s15;s4;s5;s17;s19;s19;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5286.inp" -scrdir="/scratch/" chk=000296237.chk nprocshared=4 mem=3GB #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 000296237 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 32 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 19 19 19 22 22 22 15 19 21 13 14 11 29 12 30 13 16 17 17 18 16 21 20 21 20 37 38 12 13 23 14 24 25 15 26 27 28 18 31 20 22 32 33 34 35 36 1.8159 1.8285 1.321 1.423 1.4666 1.4238 0.9888 1.4182 0.983 1.4896 1.3953 1.4393 1.3352 1.4061 1.3786 1.3619 1.3851 1.3693 1.3651 1.0101 1.0096 1.5493 1.5566 1.1129 1.5495 1.1162 1.118 1.5157 1.1119 1.1116 1.103 1.4398 1.0859 1.429 1.514 1.1044 1.1052 1.0997 1.0994 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 13 11 12 13 13 16 17 16 20 20 20 37 4 4 4 12 12 13 5 5 5 11 11 14 3 3 3 6 6 11 3 3 3 12 12 15 1 1 1 14 14 27 6 6 8 6 6 7 7 7 16 1 1 1 22 22 32 9 9 10 2 2 8 19 19 19 34 34 35 1 3 4 5 6 6 6 7 8 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 14 29 30 16 17 17 18 21 21 37 38 38 12 13 23 13 23 23 11 14 24 14 24 24 6 11 25 11 25 25 12 15 26 15 26 26 14 27 28 27 28 28 8 18 18 7 31 31 16 20 20 22 32 33 32 33 33 10 18 18 8 9 9 34 35 36 35 36 36 102.4938 111.6973 109.6934 111.9111 126.8607 126.8278 106.1647 105.9842 111.4611 117.0751 120.2614 120.8554 118.8282 106.7368 107.8402 110.2951 105.1791 112.0763 114.2917 111.5939 110.8581 103.0396 106.1402 111.2451 114.1006 105.6919 108.7183 106.3916 111.6528 110.0159 113.8957 107.4956 104.3036 105.4848 114.1973 111.6258 112.9115 106.2011 106.879 112.8799 111.6192 112.3838 106.8173 129.4279 105.8593 124.7092 112.0241 120.4633 127.5121 109.9638 132.5023 117.5321 105.9031 110.2807 110.0823 111.5581 111.4685 107.5724 118.2617 118.849 122.8882 115.1315 114.4992 130.3692 112.2402 112.3035 110.9638 107.1185 106.9061 106.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 19 19 19 15 15 15 14 14 14 13 13 13 29 29 29 30 30 30 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 21 21 16 16 21 21 20 20 37 37 38 38 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 5 5 5 11 11 11 24 24 24 3 3 3 12 12 12 26 26 26 6 6 8 8 7 7 16 16 1 1 1 32 32 32 33 33 33 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 19 19 19 13 13 13 14 14 14 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 21 21 20 20 21 21 20 20 20 20 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 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 14 27 28 22 32 33 6 11 25 12 15 26 12 13 23 11 14 24 3 11 25 3 11 25 8 18 8 18 7 31 7 31 6 31 16 20 6 18 2 9 10 18 2 8 9 18 9 18 5 14 24 5 14 24 5 14 24 3 6 25 3 6 25 3 6 25 3 15 26 3 15 26 3 15 26 1 27 28 1 27 28 1 27 28 7 20 7 20 9 10 9 10 34 35 36 34 35 36 34 35 36 98.3552 -142.3632 -25.2202 -177.4922 -56.6548 61.887 111.0912 -8.8995 -131.9575 5.4426 127.0352 -113.7863 152.713 -94.7046 30.731 -56.3344 61.7486 -175.7863 -170.2308 -52.1851 75.2933 14.7943 132.84 -99.6816 4.3128 -176.3687 -179.8734 -0.5549 176.4799 -3.2914 0.6644 -179.107 -0.4653 179.2862 0.0976 -179.3917 179.9564 0.7539 179.859 -0.3217 -179.5011 0.1362 179.7104 -0.1097 -178.6145 1.7638 -1.3434 179.035 -129.9009 109.2227 -15.4301 115.7016 -5.1748 -129.8276 -9.0493 -129.9256 105.4215 -105.0326 138.7508 13.3929 8.5939 -107.6227 127.0195 131.9406 15.7241 -109.6338 -121.0981 123.7108 -5.878 0.2518 -114.9394 115.4718 123.1199 7.9287 -121.6601 47.0907 -69.0379 170.9758 164.1366 48.0081 -71.9782 -66.9186 176.9528 56.9666 0.3049 179.8803 179.6645 -0.7601 179.7141 -0.6663 0.2555 179.875 -60.3089 60.4522 -179.8547 179.6853 -59.5536 60.1395 59.4072 -179.8317 -60.1386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11874 LenP2D= 37175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.53D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00248 0.00370 0.00385 0.00426 0.00557 0.00600 0.00887 0.00957 0.01502 0.01663 0.01710 0.01848 0.02034 0.02135 0.02153 0.02168 0.02743 0.03151 0.03249 0.03848 0.04468 0.04646 0.05036 0.05092 0.05193 0.05404 0.05541 0.05632 0.05639 0.05768 0.05826 0.06111 0.06341 0.06570 0.06803 0.07205 0.07646 0.08851 0.10734 0.11045 0.11582 0.13618 0.13688 0.13953 0.15326 0.15614 0.15711 0.15990 0.16011 0.16021 0.16067 0.17292 0.17487 0.18904 0.20519 0.20686 0.21245 0.21930 0.23072 0.23939 0.24407 0.24663 0.24839 0.25011 0.25034 0.25111 0.25169 0.26036 0.26527 0.26923 0.27714 0.30244 0.30819 0.31890 0.32076 0.32373 0.32428 0.32652 0.32967 0.33124 0.33218 0.33431 0.33740 0.33762 0.33839 0.34539 0.35316 0.35448 0.35945 0.38176 0.39085 0.40178 0.41891 0.43720 0.44341 0.45901 0.45990 0.46040 0.48003 0.48816 0.49404 0.50944 0.51463 0.51946 0.52596 0.55708 0.56875 RFO step: Lambda=-1.26527039D-06. 1 2 3 0.00188424 0.00000277 0.00000000 0.00012367 0.00012366 0.00012366 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 R33 R34 R35 R36 R37 R38 R39 R40 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.56611 3.59288 2.63245 2.75732 2.83348 2.73490 1.90143 2.76981 1.87536 2.77198 2.62871 2.66106 2.54543 2.65892 2.59423 2.55381 2.60323 2.53967 2.57488 1.92453 1.92446 2.94347 2.95734 2.09817 2.94822 2.07860 2.09896 2.90576 2.08304 2.08484 2.08869 2.68198 2.05231 2.69756 2.90169 2.08673 2.08704 2.08702 2.08694 2.08923 1.72710 1.82140 1.85237 1.90233 2.15487 2.26401 1.86198 1.81977 1.92510 2.05583 2.08956 2.08303 2.11058 1.94238 1.95089 1.94861 1.81123 1.89643 1.90880 1.96941 1.95148 1.82406 1.83321 1.91820 1.97086 1.89067 1.85719 1.94107 1.97888 1.89988 1.89657 1.81396 1.96086 1.83808 1.97149 1.94119 1.93104 1.99444 1.85348 1.87787 1.95204 1.90556 1.87534 2.23528 1.84113 2.20677 1.96609 2.11658 2.20049 1.93576 2.31775 2.02968 1.90360 1.89369 1.88086 1.93634 1.94328 1.90459 2.07251 2.06942 2.14125 1.99679 2.00683 2.27956 1.94084 1.94051 1.92110 1.88831 1.88542 1.88581 1.45327 -2.66954 -0.66565 -3.14032 -1.02912 1.03095 2.80671 0.67335 -1.38924 -0.70566 1.43143 -2.74840 3.06398 -1.20292 0.94158 -1.06801 0.99404 3.13160 -2.95257 -0.89538 1.21770 0.27239 2.32958 -1.84052 0.06136 -3.07953 3.13604 -0.00485 3.07816 -0.06937 0.00915 -3.13838 -0.00915 3.13872 0.00586 -3.13535 -3.13809 0.00266 3.14012 -0.00305 -3.14053 0.00232 3.14067 0.00067 -3.13897 0.00131 -0.00116 3.13912 -2.11835 2.03476 -0.09012 2.06406 -0.06602 -2.19090 0.03416 -2.09592 2.06239 -2.46236 1.74429 -0.37066 -0.36735 -2.44389 1.72435 1.65383 -0.42270 -2.53765 -1.67960 2.47352 0.28991 0.46208 -1.66798 2.43160 2.55225 0.42219 -1.76142 1.06441 -1.04206 -3.11519 3.10970 1.00323 -1.06990 -0.98439 -3.09086 1.11919 -0.00053 3.14075 -3.14143 -0.00015 3.13870 -0.00158 -0.00249 3.14042 -1.04483 1.06054 -3.13360 -3.12976 -1.02439 1.06465 1.02852 3.13389 -1.06026 -0.00002 0.00007 0.00006 0.00001 -0.00009 -0.00006 -0.00018 0.00007 -0.00004 -0.00008 -0.00010 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00006 -0.00003 0.00000 0.00006 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00008 -0.00012 0.00008 -0.00018 0.00012 0.00005 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00014 0.00000 -0.00005 -0.00009 -0.00005 0.00006 0.00014 0.00003 -0.00003 -0.00019 -0.00001 0.00006 0.00007 -0.00005 0.00001 0.00007 -0.00006 -0.00003 0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00007 0.00006 -0.00001 -0.00009 0.00001 -0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 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0.00087 -0.00043 0.00048 -0.00016 -0.00022 -0.00043 0.00026 -0.00065 0.00020 -0.00012 0.00008 0.00023 0.00047 0.00004 -0.00051 0.00007 -0.00025 0.00018 0.00002 -0.00026 0.00024 -0.00023 0.00033 -0.00013 0.00000 0.00006 -0.00003 -0.00002 0.00007 -0.00005 0.00000 0.00005 -0.00005 -0.00006 0.00005 0.00012 -0.00003 0.00001 -0.00009 0.00382 0.00336 0.00340 -0.00105 -0.00099 -0.00091 0.00281 0.00241 0.00265 0.00145 0.00158 0.00112 0.00039 0.00055 0.00031 0.00556 0.00671 0.00635 0.00314 0.00282 0.00329 0.00278 0.00246 0.00293 0.00023 0.00056 0.00044 0.00077 -0.00022 0.00024 -0.00061 -0.00015 0.00016 -0.00032 0.00034 0.00049 0.00089 0.00049 0.00004 -0.00006 -0.00037 0.00029 -0.00042 -0.00032 0.00049 -0.00020 0.00008 -0.00060 0.00845 0.00709 0.00835 0.00741 0.00605 0.00731 0.00862 0.00727 0.00853 -0.00529 -0.00494 -0.00546 -0.00532 -0.00496 -0.00548 -0.00574 -0.00538 -0.00590 -0.00622 -0.00618 -0.00530 -0.00472 -0.00468 -0.00380 -0.00630 -0.00626 -0.00538 -0.00109 -0.00033 -0.00060 -0.00038 0.00038 0.00012 -0.00114 -0.00038 -0.00065 -0.00071 -0.00083 -0.00038 -0.00051 -0.00008 0.00060 0.00007 0.00076 0.00073 0.00068 0.00068 0.00047 0.00042 0.00042 0.00046 0.00041 0.00041 -0.00001 0.00039 0.00014 -0.00015 -0.00036 -0.00035 -0.00007 -0.00023 -0.00006 0.00024 -0.00016 0.00009 0.00000 -0.00002 0.00008 0.00006 0.00008 -0.00008 -0.00006 0.00002 0.00001 0.00032 0.00008 0.00016 0.00008 0.00000 -0.00002 0.00021 -0.00005 0.00000 -0.00001 0.00012 -0.00003 -0.00008 -0.00010 -0.00006 0.00003 0.00002 0.00002 0.00004 0.00022 -0.00013 0.00026 0.00033 0.00079 -0.00068 0.00002 0.00002 0.00011 -0.00008 -0.00006 0.00018 -0.00012 -0.00030 0.00064 0.00009 0.00001 0.00006 -0.00052 0.00086 0.00028 0.00001 -0.00029 -0.00085 -0.00001 -0.00002 -0.00005 -0.00005 -0.00027 0.00004 0.00035 0.00057 -0.00010 0.00028 0.00016 -0.00044 -0.00041 0.00021 -0.00078 0.00008 -0.00001 0.00036 0.00014 0.00024 0.00003 -0.00027 -0.00003 -0.00009 0.00012 -0.00005 -0.00013 0.00018 -0.00021 0.00017 -0.00019 0.00009 0.00017 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00015 0.00015 0.00021 -0.00004 -0.00004 -0.00013 -0.00144 -0.00190 -0.00209 -0.00018 -0.00010 -0.00014 0.00008 0.00044 0.00008 0.00042 0.00092 0.00054 0.00054 0.00076 0.00061 0.00498 0.00539 0.00554 0.00057 0.00033 0.00062 -0.00184 -0.00207 -0.00178 -0.00156 -0.00153 0.00034 0.00036 0.00151 0.00258 -0.00062 0.00045 0.00058 -0.00054 -0.00034 -0.00016 0.00007 0.00004 0.00000 0.00016 -0.00010 0.00008 -0.00006 -0.00023 0.00013 -0.00005 -0.00011 -0.00030 0.00282 0.00217 0.00281 0.00221 0.00156 0.00220 0.00278 0.00213 0.00277 -0.00125 -0.00104 -0.00115 -0.00128 -0.00106 -0.00118 -0.00143 -0.00122 -0.00134 -0.00227 -0.00261 -0.00184 -0.00125 -0.00158 -0.00081 -0.00247 -0.00280 -0.00203 0.00054 0.00143 0.00104 0.00131 0.00220 0.00181 0.00053 0.00142 0.00103 -0.00002 -0.00017 0.00000 -0.00015 -0.00011 0.00008 0.00008 0.00027 0.00089 0.00083 0.00090 0.00076 0.00071 0.00077 0.00062 0.00056 0.00063 3.56610 3.59327 2.63258 2.75717 2.83312 2.73455 1.90135 2.76957 1.87530 2.77222 2.62855 2.66115 2.54544 2.65890 2.59431 2.55387 2.60331 2.53959 2.57482 1.92455 1.92447 2.94379 2.95741 2.09833 2.94830 2.07860 2.09894 2.90597 2.08299 2.08483 2.08868 2.68210 2.05228 2.69747 2.90159 2.08667 2.08707 2.08704 2.08696 2.08927 1.72733 1.82127 1.85263 1.90266 2.15566 2.26333 1.86200 1.81979 1.92521 2.05575 2.08950 2.08322 2.11046 1.94208 1.95153 1.94870 1.81124 1.89649 1.90828 1.97027 1.95175 1.82407 1.83292 1.91736 1.97085 1.89065 1.85714 1.94102 1.97861 1.89992 1.89692 1.81453 1.96076 1.83836 1.97165 1.94075 1.93063 1.99464 1.85270 1.87795 1.95203 1.90592 1.87547 2.23551 1.84117 2.20650 1.96607 2.11649 2.20062 1.93571 2.31761 2.02986 1.90339 1.89385 1.88067 1.93643 1.94345 1.90456 2.07253 2.06942 2.14123 1.99677 2.00680 2.27962 1.94069 1.94066 1.92131 1.88827 1.88538 1.88567 1.45183 -2.67144 -0.66774 -3.14050 -1.02922 1.03081 2.80679 0.67379 -1.38916 -0.70524 1.43235 -2.74785 3.06452 -1.20216 0.94220 -1.06303 0.99943 3.13714 -2.95200 -0.89505 1.21833 0.27056 2.32750 -1.84231 0.05980 -3.08106 3.13637 -0.00449 3.07967 -0.06679 0.00853 -3.13793 -0.00857 3.13818 0.00552 -3.13550 -3.13802 0.00270 3.14011 -0.00289 -3.14062 0.00240 3.14061 0.00044 -3.13884 0.00126 -0.00127 3.13883 -2.11552 2.03694 -0.08730 2.06627 -0.06445 -2.18869 0.03693 -2.09379 2.06515 -2.46362 1.74325 -0.37182 -0.36863 -2.44495 1.72316 1.65240 -0.42392 -2.53899 -1.68187 2.47091 0.28808 0.46084 -1.66956 2.43079 2.54979 0.41938 -1.76345 1.06495 -1.04062 -3.11415 3.11101 1.00543 -1.06809 -0.98387 -3.08944 1.12021 -0.00055 3.14058 -3.14143 -0.00030 3.13859 -0.00151 -0.00241 3.14068 -1.04394 1.06137 -3.13270 -3.12900 -1.02369 1.06542 1.02914 3.13445 -1.05963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000045 0.007219 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.716995e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 19 19 19 22 22 22 15 19 21 13 14 11 29 12 30 13 16 17 17 18 16 21 20 21 20 37 38 12 13 23 14 24 25 15 26 27 28 18 31 20 22 32 33 34 35 36 1.8871 1.9013 1.393 1.4591 1.4994 1.4472 1.0062 1.4657 0.9924 1.4669 1.3911 1.4082 1.347 1.407 1.3728 1.3514 1.3776 1.3439 1.3626 1.0184 1.0184 1.5576 1.565 1.1103 1.5601 1.0999 1.1107 1.5377 1.1023 1.1032 1.1053 1.4192 1.086 1.4275 1.5355 1.1043 1.1044 1.1044 1.1044 1.1056 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 13 11 12 13 13 16 17 16 20 20 20 37 4 4 4 12 12 13 5 5 5 11 11 14 3 3 3 6 6 11 3 3 3 12 12 15 1 1 1 14 14 27 6 6 8 6 6 7 7 7 16 1 1 1 22 22 32 9 9 10 2 2 8 19 19 19 34 34 35 1 3 4 5 6 6 6 7 8 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 14 29 30 16 17 17 18 21 21 37 38 38 12 13 23 13 23 23 11 14 24 14 24 24 6 11 25 11 25 25 12 15 26 15 26 26 14 27 28 27 28 28 8 18 18 7 31 31 16 20 20 22 32 33 32 33 33 10 18 18 8 9 9 34 35 36 35 36 36 98.9557 104.3584 106.1332 108.9956 123.4651 129.718 106.6835 104.2651 110.3 117.7902 119.7232 119.3489 120.9275 111.2901 111.7778 111.6473 103.7761 108.6574 109.366 112.8386 111.8114 104.5108 105.0351 109.9049 112.9218 108.3276 106.4093 111.2153 113.3816 108.8553 108.6655 103.9324 112.3492 105.314 112.9579 111.2219 110.6405 114.2727 106.1967 107.594 111.8437 109.1807 107.4488 128.072 105.4892 126.4388 112.6489 121.2711 126.0791 110.9106 132.797 116.2924 109.0681 108.5003 107.7655 110.9443 111.342 109.1249 118.7462 118.569 122.6847 114.4076 114.9831 130.6092 111.2021 111.1832 110.0706 108.1923 108.0269 108.0488 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 19 15 15 15 14 14 14 13 13 13 29 29 29 30 30 30 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 21 21 16 16 21 21 20 20 37 37 38 38 4 4 4 13 13 13 23 23 23 4 4 4 12 12 12 23 23 23 5 5 5 11 11 11 24 24 24 3 3 3 12 12 12 26 26 26 6 6 8 8 7 7 16 16 1 1 1 32 32 32 33 33 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 15 15 15 19 19 19 13 13 13 14 14 14 11 11 11 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 21 21 20 20 21 21 20 20 20 20 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 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 14 27 28 22 32 33 6 11 25 12 15 26 12 13 23 11 14 24 3 11 25 3 11 25 8 18 8 18 7 31 7 31 6 31 16 20 6 18 2 9 10 18 2 8 9 18 9 18 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 0 0 0 0 313.2235031999998 AuxInfo=1/0/N:22,19,15,17,14,18,12,11,20,16,13,21,2,10,7,9,8,6,5,4,3,1/CRV:4.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2/rA:38SFOOONN2N2N2NCCCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s3s6s11;s3s12;s1s14;s6s8;s6s7;s7s16;s1;s9s10s18;s2s8s9;s19;s11;s12;s13;s14;s15;s15;s4;s5;s17;s19;s19;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.438196 0.000000 2.715269 6.736925 0.000000 5.210044 5.448932 3.255872 0.000000 5.055061 6.549019 3.443029 3.472942 0.000000 4.955599 4.749818 2.321751 3.611022 3.925013 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5.660499 6.548776 5.032568 7.596833 6.385611 6.555519 2.904324 0.000000 3.897005 5.276066 2.129705 2.513133 4.308528 2.106776 4.231329 3.189723 5.358180 6.417940 2.189840 3.022109 1.110720 2.761290 2.910514 2.886349 3.211561 4.058491 5.483777 5.202258 4.476483 6.629611 3.042507 3.523436 0.000000 3.059438 8.273299 2.082385 4.467600 2.548809 4.344121 6.102609 6.133325 8.239798 8.902431 3.353793 2.212256 3.246128 1.102295 2.185042 5.583156 4.793643 6.500583 3.189194 7.839498 7.448281 4.513248 3.878917 2.859550 3.786535 0.000000 2.437164 7.131199 2.807300 3.287650 4.235275 4.223416 6.356419 5.261304 7.583569 8.724652 3.155865 2.840307 2.832871 2.200897 1.103247 5.138691 5.158679 6.335680 3.794487 7.502768 6.570655 5.080320 4.242338 2.799148 2.315000 3.111738 0.000000 2.458406 8.463498 3.465973 4.233963 3.843910 5.418806 7.533011 6.596754 8.969199 10.070676 3.902944 2.830186 3.979555 2.168602 1.105288 6.447580 6.246768 7.632372 2.803715 8.857569 7.935602 4.289177 4.858295 2.537663 3.846796 2.540698 1.780478 0.000000 6.188269 3.370042 4.049814 1.006192 4.283264 3.180749 5.141602 2.041330 4.414377 6.258469 1.978943 3.330580 2.712968 4.233403 4.641252 2.898076 4.578573 4.287185 7.486520 4.896765 3.141282 8.840535 2.321526 3.464621 2.687259 5.230102 3.997213 5.141912 0.000000 5.462245 7.176924 2.987689 3.981005 0.992396 4.050744 5.631483 5.288828 7.171859 7.942293 2.714945 2.019925 3.407601 2.665622 4.130713 4.895889 4.623065 5.762929 5.717600 6.894233 6.426163 7.039329 2.452144 2.876505 4.367977 2.556193 4.641377 4.401014 4.568782 0.000000 5.160386 6.784608 2.610164 5.317848 5.210727 2.179480 2.171823 4.576497 5.601099 5.291829 4.182596 4.750329 2.916999 4.082698 4.997108 3.276267 1.086034 3.235417 6.335257 4.627572 5.481372 7.061747 4.194694 5.768660 3.535600 4.354690 5.111484 6.015602 5.298476 4.565455 0.000000 2.483258 10.500619 4.057739 6.559515 4.863191 6.422569 7.996115 8.343332 10.451678 10.972018 5.679204 4.494712 5.317675 3.209348 3.006294 7.742749 6.658159 8.581310 1.104250 9.972797 9.676914 2.188461 6.351271 4.748230 5.504104 2.520728 4.065040 2.956417 7.370736 4.957000 5.970153 0.000000 2.473045 10.833782 4.974471 6.708275 5.646503 7.232230 9.042330 8.832354 11.092775 11.878290 6.183774 5.003447 5.942344 3.905059 2.996112 8.448031 7.701394 9.447564 1.104413 10.781481 10.178716 2.193594 7.045368 4.884843 5.834300 3.615518 3.834467 2.521409 7.578430 6.006953 7.152617 1.799504 0.000000 2.994131 12.136138 6.084989 8.418211 7.686239 8.179560 9.598401 10.045102 12.082866 12.531637 7.839507 6.942144 7.132752 5.544200 4.602083 9.453064 8.328015 10.226226 2.191828 11.587513 11.337443 1.104405 8.710941 7.032093 6.880256 5.276458 5.228581 4.605029 9.138652 7.831336 7.609690 3.110401 2.546763 0.000000 3.002254 11.837331 5.362994 8.296165 7.128579 7.474590 8.624032 9.616714 11.497300 11.678986 7.445702 6.582068 6.621009 5.076992 4.605300 8.828992 7.377823 9.433944 2.191557 10.840862 10.888122 1.104361 8.158293 6.933193 6.601268 4.596126 5.395823 4.851529 8.963717 7.057879 6.516260 2.538881 3.113882 1.789105 0.000000 3.804051 12.755996 6.329974 8.856653 7.382984 8.613210 9.999520 10.598018 12.655498 13.038622 8.095142 6.967796 7.568674 5.639764 5.057267 9.952404 8.697055 10.705011 2.178358 12.110282 11.920325 1.105572 8.832403 7.101849 7.563155 5.044803 5.940253 4.901197 9.652408 7.478305 7.894283 2.537313 2.541722 1.788214 1.788427 0.000000 9.716440 5.580069 6.958273 7.510233 8.627020 4.791829 2.836139 4.846726 3.283048 1.018416 6.990050 8.283237 6.251100 8.334411 9.214713 4.051918 4.175252 2.657355 11.140678 2.066350 4.392057 11.927647 6.512345 9.159560 6.630258 8.864536 8.904213 10.201444 6.815790 8.014771 4.958144 10.830694 11.842338 12.351144 11.388756 12.815166 0.000000 10.704061 4.738136 7.918377 7.666219 9.257134 5.584575 4.136261 4.788322 2.544438 1.018381 7.439678 8.877271 6.952116 9.172167 9.990860 4.480508 5.364941 3.360781 12.202046 2.062500 3.879405 13.107368 6.923220 9.625309 7.230481 9.824633 9.540483 10.915878 6.820515 8.767452 6.304707 11.932244 12.796149 13.483031 12.668478 14.017194 1.772103 0.000000 0.5123535 0.1174666 0.1061128 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= 246 247 247 248 248 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11702 LenP2D= 36535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.42D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1462.43573250393 -1462.42829973407 0.007432769860 -1462.73430068703 -0.306000952956 -1462.71913640149 0.015164285542 -1462.79219000177 -0.073053600277 -1462.79828385806 -0.006093856297 -1462.79863328096 -0.000349422902 -1462.79870263858 -0.000069357618 -1462.79871333571 -0.000010697125 -1462.79901921351 -0.000305877797 -1462.79902134496 -0.000002131455 -1462.79902075273 0.000000592229 -1462.79902164667 -0.000000893941 -1462.79902166903 -0.000000022358 -1462.79902167006 -0.000000001032 -1462.79902167014 -0.000000000075 -1462.79902167016 -0.000000000026 -1462.79902167014 0.000000000026 -1462.79902167 18 1.457687725010e+03 -7.452785817957e+03 2.524839493781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.26897661e-01 -1.01966500e+00 -7.35189154e-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 34 35 36 37 38 16 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007387458 -0.014873299 0.029281166 -0.031147618 0.044306776 0.008039718 -0.003493282 -0.004697842 0.008870717 -0.003711949 0.023717068 0.018303741 0.000100291 0.011447141 -0.033237068 -0.008822457 -0.009944493 -0.006110814 -0.005099600 -0.007899087 -0.004667185 0.000364237 -0.004392056 -0.000796781 0.010524123 0.002763346 0.004063624 0.003799369 0.000961211 0.002177268 0.000402582 -0.003405444 0.003473536 0.001699318 -0.002600832 0.003822258 -0.013042606 -0.009708586 -0.000524770 0.001334742 0.008059976 -0.001804266 0.001408083 0.017692049 -0.003296538 -0.012665456 -0.005041262 -0.005391900 -0.003139478 0.018335160 0.006823673 0.009162504 0.007647460 0.006190162 0.011354193 0.004449572 -0.012888011 -0.001869726 0.007456868 0.001353301 0.032909899 -0.052275907 -0.010655349 0.008018794 -0.013331715 -0.001328459 0.005098562 -0.005840899 0.000614377 -0.005669425 -0.010357112 0.004693161 -0.004394556 0.005015506 -0.009042037 0.005320852 0.006798612 -0.000409938 -0.003286030 -0.002675576 -0.005199265 0.001788437 -0.003000036 -0.001450024 0.000346245 -0.000181220 0.002766926 -0.003097187 -0.005012809 -0.001868391 -0.000319442 -0.000447083 0.000003729 -0.000650030 -0.001422097 -0.000760431 0.000836206 -0.000698325 0.000459932 0.000843185 0.002205605 0.003440736 -0.004292878 -0.000687290 -0.000542247 0.003327252 -0.001360681 -0.003332026 0.006194692 -0.005138920 -0.000450314 -0.007519301 0.004136221 -0.000622208 0.052275907 0.010949930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1462.83060346644 -1462.83209350007 -0.001490033630 -1462.83200522713 0.000088272946 -1462.83213262999 -0.000127402859 -1462.83213425948 -0.000001629498 -1462.83205252816 0.000081731321 -1462.83205437293 -0.000001844768 -1462.83205324032 0.000001132607 -1462.83205464037 -0.000001400041 -1462.83205467593 -0.000000035562 -1462.83205467724 -0.000000001312 -1462.83205467728 -0.000000000038 -1462.83205467730 -0.000000000018 -1462.83205468 13 1.457083157459e+03 -7.398103042846e+03 2.497580620818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.078215 -24.287780 -18.801197 -18.777481 -18.759982 -14.091522 -14.049931 -14.040454 -14.027465 -14.024822 -10.061257 -10.026477 -10.016890 -10.005081 -9.988728 -9.978592 -9.973332 -9.972928 -9.960171 -9.939643 -9.932749 -9.899661 -7.678912 -5.702475 -5.697831 -5.687423 -1.126330 -0.998404 -0.973237 -0.946155 -0.935109 -0.933798 -0.892927 -0.848020 -0.830935 -0.750704 -0.726711 -0.717340 -0.707554 -0.671507 -0.639382 -0.617714 -0.616211 -0.581735 -0.569725 -0.559648 -0.546133 -0.532004 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0.428196 0.437368 0.441159 0.449480 0.467627 0.472954 0.482432 0.493034 0.508755 0.515158 0.518469 0.532498 0.559215 0.564772 0.569644 0.588617 0.597320 0.612230 0.618004 0.630250 0.636771 0.649651 0.670018 0.690336 0.702174 0.704225 0.731229 0.740333 0.767170 0.772029 0.782837 0.805915 0.813497 0.819837 0.832160 0.846870 0.850657 0.878815 0.883858 0.890597 0.895383 0.904520 0.922632 0.933172 0.941431 0.954320 0.959131 0.965524 0.972854 1.000255 1.010960 1.024936 1.034650 1.049025 1.065768 1.070804 1.071785 1.084151 1.091575 1.107128 1.120125 1.135865 1.153411 1.164378 1.206783 1.219329 1.226919 1.260388 1.267488 1.307018 1.322426 1.382306 1.421057 1.450266 1.484795 1.528004 1.686834 1.765754 1.808331 1.883333 5.149885 5.159980 5.265122 7.405443 22.313005 22.397728 22.423988 22.463182 22.495714 22.515465 22.538315 22.554162 22.614303 22.626903 22.645576 22.686553 31.428742 31.468090 31.498096 31.517078 31.541653 41.488903 41.537045 41.559483 52.953077 191.643940 121.096310 37.167479 29.117047 29.118020 29.117541 22.043629 22.045599 22.045652 22.045698 22.047288 15.958263 15.956866 15.958319 15.952918 15.955568 15.958288 15.958475 15.957799 15.950968 15.956577 15.958580 15.957504 18.393134 17.453102 17.460316 17.474088 3.590542 2.058167 2.040427 2.522550 2.014319 2.533083 2.000739 2.081793 2.141530 1.662081 1.917194 1.756057 1.774851 1.672503 1.818847 1.929542 1.828890 1.624403 1.713115 1.552423 1.535153 1.691374 1.610432 1.878086 1.713073 1.582834 1.759273 1.617009 1.824499 1.611214 1.566103 1.460631 1.579744 1.513732 1.067827 1.325416 1.621889 1.565860 1.509881 1.504488 1.424729 1.887023 2.532578 1.996484 2.036047 1.100275 1.841689 1.821690 2.065162 2.165143 1.796225 1.883657 1.833391 1.977503 2.103308 2.242107 2.040730 1.768335 2.270068 1.878829 1.911317 2.010852 2.017614 1.937861 1.905168 2.030920 1.977472 1.510073 2.738504 1.931155 1.749208 1.742100 2.122025 1.438605 1.491916 1.412787 1.212216 1.442086 1.614559 2.082021 1.954885 1.851274 1.648299 1.401269 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2.871362 2.875678 3.275079 3.169095 4.060765 4.012290 4.027979 3.421460 3.961545 4.810453 5.131539 5.317481 6.355834 13.873533 13.858647 13.875770 29.716975 57.405971 57.400151 57.413830 57.399114 57.407988 57.412279 57.398948 57.402607 57.385162 57.382175 57.376249 57.395710 80.071212 80.072670 80.071900 80.069960 80.069411 105.850451 105.844082 105.842855 135.438470 495.176289 1.457083157459D+03 PT18383.900S 2018-04-17T19:27:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S F O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.249394 -0.109108 -0.261330 -0.446416 -0.415680 -0.235320 -0.071066 -0.093406 -0.096661 -0.605069 -0.192388 -0.146968 -0.064048 -0.020406 -0.788908 0.142866 -0.195900 -0.103872 -0.617878 0.184242 -0.004027 -0.665107 0.291770 0.286897 0.289757 0.260675 0.290336 0.261124 0.369301 0.336648 0.300303 0.243674 0.250079 0.234889 0.231684 0.222735 0.347417 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22.42399 22.46318 22.49571 22.51547 22.53832 22.55416 22.61430 22.62690 22.64558 22.68655 31.42874 31.46809 31.49810 31.51708 31.54165 41.48890 41.53705 41.55948 52.95308 191.64394 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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-0.000008695 -0.000006920 0.000002346 313.2235031999998 AuxInfo=1/0/N:22,19,15,17,14,18,12,11,20,16,13,21,2,10,7,9,8,6,5,4,3,1/CRV:4.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2/rA:38SFOOONN2N2N2NCCCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s3s6s11;s3s12;s1s14;s6s8;s6s7;s7s16;s1;s9s10s18;s2s8s9;s19;s11;s12;s13;s14;s15;s15;s4;s5;s17;s19;s19;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000296237 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H16FN5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.2235031999998 0 1 AuxInfo=1/0/N:22,19,15,17,14,18,12,11,20,16,13,21,2,10,7,9,8,6,5,4,3,1/CRV:4.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2/rA:38SFOOONN2N2N2NCCCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s3s6s11;s3s12;s1s14;s6s8;s6s7;s7s16;s1;s9s10s18;s2s8s9;s19;s11;s12;s13;s14;s15;s15;s4;s5;s17;s19;s19;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7021.inp" -scrdir="/scratch/" chk=000296237-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 000296237 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 32 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000480 0.000085 0.078485 0.027894 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.098225e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1980.6072544228 260 604 260 86 86 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 38 38 38 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 0 0 0 0 0 313.2235031999998 AuxInfo=1/0/N:22,19,15,17,14,18,12,11,20,16,13,21,2,10,7,9,8,6,5,4,3,1/CRV:4.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2/rA:38SFOOONN2N2N2NCCCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s3s6s11;s3s12;s1s14;s6s8;s6s7;s7s16;s1;s9s10s18;s2s8s9;s19;s11;s12;s13;s14;s15;s15;s4;s5;s17;s19;s19;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.152120 0.000000 3.298986 6.711588 0.000000 5.527483 4.362995 3.607375 0.000000 5.316618 7.149195 3.237229 3.545802 0.000000 5.298978 4.773081 2.372077 3.383453 4.415987 0.000000 6.967606 5.463064 4.185899 5.552362 6.251248 2.293070 0.000000 7.056540 2.307100 4.444179 2.912152 5.373142 2.484915 3.652498 0.000000 9.148942 2.308265 6.410565 5.332701 7.448779 4.086124 3.779260 2.448841 0.000000 9.781358 4.665828 6.985421 7.037488 8.466865 4.685188 3.121337 4.233703 2.357909 0.000000 4.945531 4.997733 2.422439 1.447244 2.519275 2.534326 4.725944 3.069611 5.386040 6.684670 0.000000 4.301265 6.504263 2.410131 2.481467 1.465718 3.682867 5.811692 4.626726 6.917319 8.076647 1.557616 0.000000 4.174017 5.290928 1.459108 2.494830 3.510712 1.466869 3.717762 3.050640 5.175532 6.094184 1.564956 2.456862 0.000000 2.882922 7.339034 1.499413 3.477966 2.506313 3.622665 5.618955 5.226353 7.435607 8.281164 2.474057 1.560131 2.337162 0.000000 1.887103 7.844964 2.523102 3.845828 3.767716 4.468900 6.525166 5.849227 8.147598 9.122891 3.354819 2.582605 3.073230 1.537660 0.000000 6.523935 3.508491 3.697761 3.489381 5.197031 1.391053 2.327973 1.372809 2.715641 3.694274 3.078411 4.517705 2.517362 4.791733 5.563209 0.000000 5.673071 5.740971 2.861009 4.772262 5.206637 1.408175 1.346986 3.589215 4.517971 4.368844 3.782116 4.681756 2.602796 4.321841 5.234760 2.245595 0.000000 7.410894 4.080333 4.559527 4.901914 6.237299 2.236907 1.407038 2.492661 2.411679 2.448473 4.375815 5.718878 3.655111 5.841639 6.684319 1.419244 2.174429 0.000000 1.901272 10.629085 4.395565 6.686399 5.533802 6.684837 8.319602 8.515402 10.662997 11.254006 5.985179 4.909071 5.520337 3.577701 2.879765 7.974208 6.983338 8.855286 0.000000 8.743440 3.575682 5.928727 5.685885 7.327414 3.568934 2.597435 2.872310 1.377567 1.362570 5.407692 6.850985 4.900526 7.140534 7.945540 2.418008 3.587975 1.427485 10.229646 0.000000 8.357826 1.393030 5.728781 4.099969 6.553510 3.587308 4.071438 1.351418 1.343933 3.571292 4.365659 5.919076 4.369124 6.566290 7.193105 2.235672 4.416344 2.687587 9.851264 2.330276 0.000000 2.807155 11.873502 5.528049 8.094954 6.958886 7.738920 9.128568 9.716672 11.747082 12.136223 7.365160 6.373948 6.713425 4.958608 4.273596 9.063880 7.834096 9.811449 1.535508 11.205443 11.025456 0.000000 5.861241 4.741383 2.966491 2.124340 2.499971 2.581507 4.445301 2.917176 4.967067 6.196511 1.110303 2.182992 2.198687 3.215110 4.337539 2.887007 3.691065 4.034277 6.792738 4.971273 4.057786 8.151124 0.000000 4.530465 6.767186 3.334059 2.479876 2.041111 4.554219 6.765676 5.122194 7.503463 8.875633 2.191499 1.099947 3.243267 2.231730 2.667103 5.253297 5.660499 6.548776 5.032568 7.596832 6.385612 6.555519 2.904324 0.000000 3.897005 5.276066 2.129704 2.513133 4.308529 2.106776 4.231329 3.189724 5.358180 6.417940 2.189839 3.022109 1.110720 2.761290 2.910514 2.886349 3.211561 4.058491 5.483777 5.202258 4.476484 6.629610 3.042507 3.523436 0.000000 3.059437 8.273299 2.082386 4.467599 2.548809 4.344122 6.102609 6.133325 8.239798 8.902431 3.353793 2.212256 3.246127 1.102295 2.185041 5.583157 4.793643 6.500583 3.189194 7.839498 7.448282 4.513247 3.878917 2.859550 3.786534 0.000000 2.437163 7.131199 2.807301 3.287650 4.235276 4.223417 6.356419 5.261305 7.583569 8.724652 3.155866 2.840308 2.832872 2.200898 1.103247 5.138692 5.158679 6.335681 3.794486 7.502768 6.570656 5.080320 4.242339 2.799149 2.315000 3.111738 0.000000 2.458406 8.463498 3.465973 4.233963 3.843911 5.418806 7.533010 6.596755 8.969198 10.070676 3.902944 2.830186 3.979555 2.168602 1.105288 6.447580 6.246768 7.632373 2.803714 8.857568 7.935602 4.289176 4.858295 2.537663 3.846795 2.540697 1.780478 0.000000 6.188269 3.370041 4.049814 1.006193 4.283264 3.180749 5.141602 2.041330 4.414376 6.258469 1.978943 3.330580 2.712969 4.233404 4.641252 2.898076 4.578573 4.287185 7.486520 4.896764 3.141282 8.840535 2.321526 3.464621 2.687259 5.230102 3.997214 5.141912 0.000000 5.462245 7.176924 2.987688 3.981004 0.992395 4.050744 5.631483 5.288827 7.171858 7.942293 2.714945 2.019924 3.407600 2.665622 4.130712 4.895890 4.623064 5.762929 5.717600 6.894232 6.426164 7.039329 2.452144 2.876505 4.367977 2.556193 4.641377 4.401013 4.568782 0.000000 5.160387 6.784608 2.610165 5.317848 5.210728 2.179481 2.171822 4.576498 5.601099 5.291828 4.182596 4.750329 2.916999 4.082699 4.997109 3.276267 1.086034 3.235416 6.335258 4.627571 5.481373 7.061748 4.194694 5.768661 3.535601 4.354691 5.111485 6.015603 5.298476 4.565455 0.000000 2.483258 10.500618 4.057739 6.559514 4.863191 6.422569 7.996115 8.343331 10.451677 10.972017 5.679204 4.494711 5.317674 3.209347 3.006294 7.742749 6.658159 8.581310 1.104250 9.972797 9.676914 2.188462 6.351270 4.748229 5.504104 2.520727 4.065039 2.956416 7.370735 4.956999 5.970153 0.000000 2.473045 10.833782 4.974472 6.708275 5.646503 7.232230 9.042330 8.832354 11.092775 11.878290 6.183774 5.003447 5.942344 3.905059 2.996112 8.448031 7.701394 9.447564 1.104412 10.781480 10.178716 2.193594 7.045367 4.884843 5.834300 3.615517 3.834467 2.521409 7.578430 6.006952 7.152618 1.799503 0.000000 2.994130 12.136138 6.084988 8.418210 7.686239 8.179560 9.598401 10.045102 12.082865 12.531636 7.839506 6.942144 7.132751 5.544199 4.602082 9.453063 8.328015 10.226226 2.191827 11.587512 11.337443 1.104405 8.710940 7.032092 6.880255 5.276457 5.228580 4.605027 9.138652 7.831335 7.609691 3.110400 2.546762 0.000000 3.002254 11.837331 5.362995 8.296165 7.128580 7.474591 8.624032 9.616714 11.497300 11.678986 7.445702 6.582068 6.621009 5.076992 4.605300 8.828992 7.377824 9.433944 2.191557 10.840862 10.888123 1.104361 8.158293 6.933193 6.601268 4.596125 5.395823 4.851529 8.963717 7.057879 6.516261 2.538881 3.113882 1.789105 0.000000 3.804051 12.755996 6.329975 8.856653 7.382984 8.613210 9.999520 10.598018 12.655498 13.038622 8.095142 6.967796 7.568673 5.639764 5.057267 9.952404 8.697055 10.705011 2.178358 12.110282 11.920325 1.105572 8.832403 7.101849 7.563155 5.044802 5.940252 4.901196 9.652408 7.478304 7.894283 2.537313 2.541722 1.788214 1.788427 0.000000 9.716440 5.580068 6.958272 7.510232 8.627019 4.791829 2.836139 4.846725 3.283047 1.018416 6.990049 8.283237 6.251100 8.334411 9.214713 4.051917 4.175252 2.657354 11.140678 2.066350 4.392056 11.927647 6.512345 9.159560 6.630258 8.864536 8.904213 10.201444 6.815790 8.014771 4.958143 10.830694 11.842338 12.351143 11.388757 12.815166 0.000000 10.704061 4.738136 7.918377 7.666219 9.257134 5.584575 4.136261 4.788322 2.544438 1.018381 7.439678 8.877271 6.952116 9.172167 9.990860 4.480508 5.364941 3.360781 12.202046 2.062501 3.879405 13.107368 6.923221 9.625309 7.230481 9.824633 9.540483 10.915878 6.820515 8.767452 6.304707 11.932244 12.796149 13.483031 12.668479 14.017194 1.772103 0.000000 C12H16FN5O3S 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 0 0 0 0 0 313.2235031999998 AuxInfo=1/0/N:22,19,15,17,14,18,12,11,20,16,13,21,2,10,7,9,8,6,5,4,3,1/CRV:4.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2/rA:38SFOOONN2N2N2NCCCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s3s6s11;s3s12;s1s14;s6s8;s6s7;s7s16;s1;s9s10s18;s2s8s9;s19;s11;s12;s13;s14;s15;s15;s4;s5;s17;s19;s19;s22;s22;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5123536 0.1174666 0.1061128 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= 14196 NPrTT= 72140 LenC2= 11702 LenP2D= 36535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.42D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1462.48429918132 -1462.46341444681 0.020884734503 -1462.76026142895 -0.296846982141 -1462.72312135620 0.037140072750 -1462.82669470572 -0.103573349521 -1462.83155913200 -0.004864426278 -1462.83178069443 -0.000221562430 -1462.83185543984 -0.000074745412 -1462.83186493930 -0.000009499452 -1462.83195828531 -0.000093346012 -1462.83196052482 -0.000002239515 -1462.83196013646 0.000000388365 -1462.83196066352 -0.000000527062 -1462.83196067407 -0.000000010553 -1462.83196067461 -0.000000000535 -1462.83196067468 -0.000000000076 -1462.83196067465 0.000000000031 -1462.83196067 17 1.457083413606e+03 -7.398103637557e+03 2.497581008853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.30D+02 1.33D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.86D+02 3.60D+00. 114 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.35D-01 5.99D-02. 114 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.57D-04 2.92D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.81D-07 3.74D-05. 16 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.33D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 4.78D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 567 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.317 -0.717 182.463 -9.102 -15.915 126.629 436.897 -10.315 365.029 -24.560 -53.865 224.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4496S 2018-04-17T19:46:40.000+02:00 -88.07821 -24.28777 -18.80119 -18.77747 -18.75998 -14.09154 -14.04992 -14.04046 -14.02746 -14.02482 -10.06126 -10.02648 -10.01689 -10.00509 -9.98873 -9.97859 -9.97332 -9.97291 -9.96018 -9.93964 -9.93274 -9.89966 -7.67891 -5.70247 -5.69783 -5.68742 -1.12633 -0.99840 -0.97324 -0.94615 -0.93511 -0.93379 -0.89293 -0.84802 -0.83093 -0.75070 -0.72671 -0.71733 -0.70755 -0.67151 -0.63938 -0.61771 -0.61621 -0.58173 -0.56972 -0.55964 -0.54613 -0.53200 -0.52055 -0.49970 -0.49294 -0.48908 -0.46629 -0.45837 -0.45180 -0.45140 -0.42677 -0.42290 -0.42024 -0.41969 -0.41260 -0.40034 -0.39242 -0.39145 -0.38279 -0.36888 -0.35776 -0.34427 -0.34385 -0.33116 -0.32734 -0.32137 -0.31652 -0.31233 -0.29449 -0.28921 -0.27691 -0.27258 -0.26230 -0.26067 -0.25544 -0.23873 -0.23684 -0.22236 -0.21783 -0.19176 -0.08310 -0.05928 -0.02894 -0.00439 0.00561 0.01952 0.03279 0.04213 0.04756 0.05427 0.05654 0.07237 0.07740 0.09085 0.09540 0.09850 0.10077 0.11019 0.11407 0.12278 0.12988 0.13811 0.14636 0.15266 0.15712 0.16148 0.16515 0.16957 0.17133 0.17893 0.18069 0.18432 0.18783 0.19381 0.20516 0.21717 0.21830 0.22871 0.23427 0.23855 0.24649 0.25679 0.26613 0.26997 0.27152 0.27333 0.28269 0.28440 0.29668 0.30155 0.30525 0.31691 0.31806 0.32369 0.33286 0.33521 0.35081 0.35493 0.35891 0.36418 0.37207 0.37345 0.38462 0.39496 0.39613 0.39938 0.40778 0.41694 0.42819 0.43737 0.44114 0.44951 0.46764 0.47292 0.48246 0.49300 0.50874 0.51515 0.51846 0.53247 0.55922 0.56478 0.56965 0.58862 0.59732 0.61223 0.61803 0.63026 0.63677 0.64963 0.67002 0.69034 0.70220 0.70422 0.73127 0.74033 0.76716 0.77204 0.78285 0.80594 0.81353 0.81983 0.83217 0.84686 0.85067 0.87882 0.88386 0.89061 0.89541 0.90453 0.92263 0.93319 0.94144 0.95432 0.95914 0.96553 0.97286 1.00026 1.01097 1.02495 1.03467 1.04902 1.06577 1.07080 1.07176 1.08414 1.09155 1.10713 1.12012 1.13584 1.15339 1.16435 1.20681 1.21934 1.22690 1.26038 1.26749 1.30703 1.32243 1.38228 1.42106 1.45027 1.48479 1.52796 1.68679 1.76576 1.80832 1.88335 5.14988 5.16000 5.26513 7.40544 22.31300 22.39772 22.42400 22.46318 22.49572 22.51547 22.53832 22.55416 22.61431 22.62691 22.64559 22.68654 31.42875 31.46808 31.49809 31.51708 31.54165 41.48891 41.53705 41.55949 52.95308 191.64394 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 34 35 36 37 38 S F O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.184155 -0.150019 -0.273727 -0.447251 -0.428285 -0.206219 -0.080499 -0.130537 -0.062386 -0.603730 -0.119429 -0.144186 -0.044917 -0.051678 -0.760650 0.178091 -0.205548 -0.108814 -0.582337 0.189394 0.007876 -0.651603 0.236778 0.274643 0.254779 0.273049 0.284093 0.265930 0.385692 0.338338 0.298886 0.246344 0.250539 0.231612 0.231586 0.221855 0.353535 0.344640 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 20 21 22 S F O O O N N N N N C C C C C C C C C C C C 0.184155 -0.150019 -0.273727 -0.061559 -0.089947 -0.206219 -0.080499 -0.130537 -0.062386 0.094445 0.117349 0.130456 0.209863 0.221371 -0.210627 0.178091 0.093338 -0.108814 -0.085454 0.189394 0.007876 0.033449 0.00000 -5.22694462e-01 -1.54156444e+00 7.87001325e-01 2.71317221e+02 -7.17288947e-01 1.82462682e+02 -9.10213799e+00 -1.59154078e+01 1.26628957e+02 -25.8571 -10.3850 -7.5677 -3.4909 -0.0015 -0.0003 0.0004 13.0845 23.0030 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.3098 12.0469 22.7532 42.4329 46.6012 57.6621 74.4794 97.6048 130.6760 144.5717 175.0046 187.8712 216.9518 226.3724 239.7279 240.2275 262.6327 287.8333 291.6318 318.9044 339.3536 358.0074 365.2966 385.6203 426.8079 465.8610 481.3902 527.9306 548.7983 550.2783 557.8669 572.7072 620.0668 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