Gaussian 09 GINC-KIMIK2064 CBGUSER 000104521 EM64L-G09RevD.01 4-Oct-2017 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 383.16982879999983 1 1 AuxInfo=1/0/N:18,19,20,16,17,15,23,22,24,21,6,7,4,5,8,9,10,2,3,14,13,11,12,1/E:(1,2,3)(11,12)(13,14)(15,16,17)(18,19)(22,23)/CRV:21.4,22.1,23.1/rA:40SFFFFFFFFFO1O1N4NCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;;s1;s13;s15;s14s16;s13;s13;s13;s1s2s3;s4s5s21;s6s7s22;s8s9s10s23;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23482.inp" -scrdir="/scratch/" chk=000104521.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 000104521 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 32 19 19 19 19 19 19 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 1 1 1 0 0 2 2 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 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 1 1 1 1 2 3 4 5 6 7 8 9 10 13 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 11 12 14 21 21 21 22 22 23 23 24 24 24 15 18 19 20 17 40 16 25 26 17 27 28 29 30 31 32 33 34 35 36 37 38 39 22 23 24 1.4495 1.4239 1.6938 1.8335 1.3492 1.3483 1.3465 1.3529 1.3529 1.3487 1.3338 1.3397 1.3366 1.5326 1.5123 1.5123 1.5163 1.4735 1.0281 1.5289 1.1227 1.1215 1.5487 1.1099 1.1105 1.1158 1.1198 1.1074 1.1055 1.1069 1.1065 1.1069 1.1073 1.108 1.1081 1.1057 1.5504 1.5677 1.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 11 11 11 12 12 14 15 15 15 18 18 19 1 1 17 13 13 13 16 16 25 15 15 15 17 17 27 14 14 14 16 16 29 13 13 13 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 1 1 1 2 2 3 4 4 4 5 5 21 6 6 6 7 7 22 8 8 8 9 9 10 1 1 1 1 1 1 13 13 13 13 13 13 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 14 21 14 21 21 18 19 20 19 20 20 17 40 40 16 25 26 25 26 26 17 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 22 3 22 22 5 21 23 21 23 23 7 22 24 22 24 24 9 10 23 10 23 23 122.123 106.4173 105.6367 107.6507 108.857 104.9201 110.7573 110.6531 108.2171 109.4896 108.8353 108.8375 121.8799 120.5442 114.914 114.5262 108.5283 108.7689 110.2462 110.5997 103.5818 111.6957 110.779 111.3544 109.4858 107.7188 105.5786 114.5584 109.9387 107.7399 109.9529 108.5057 105.7381 111.4771 111.939 111.8652 107.2214 107.0525 106.9905 111.9243 111.6358 111.534 107.2731 107.1208 107.0718 111.712 111.6877 111.9938 106.5499 107.3005 107.2891 109.1003 108.2319 114.0242 102.7526 111.1175 110.9799 102.7229 111.4095 110.4231 107.213 109.3406 114.9478 102.605 108.4436 109.5906 110.0569 109.4883 115.8294 105.238 105.3441 114.2226 104.799 112.8027 113.5496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 11 11 12 12 21 21 11 11 11 12 12 12 14 14 14 18 18 18 19 19 19 20 20 20 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 1 1 1 40 40 40 13 13 13 25 25 25 26 26 26 15 15 15 27 27 27 28 28 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 21 21 21 6 6 6 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 17 40 17 40 17 40 2 3 22 2 3 22 2 3 22 16 25 26 16 25 26 16 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 29 30 16 29 30 17 27 28 17 27 28 17 27 28 14 29 30 14 29 30 14 29 30 4 5 23 4 5 23 4 5 23 6 7 24 6 7 24 6 7 24 8 9 10 8 9 10 8 9 10 -16.5887 143.9778 -149.08 11.4864 95.0842 -104.3494 61.5812 172.6824 -63.2935 -165.6465 -54.5453 69.4788 -50.648 60.4532 -175.5227 -57.8949 65.7531 177.8064 63.7169 -172.6351 -60.5817 -177.1183 -53.4703 58.5831 -54.6832 65.4143 -174.5141 -176.9766 -56.8791 63.1925 64.167 -175.7355 -55.6639 179.9774 -59.7587 59.9793 -57.667 62.5969 -177.665 61.1881 -178.5481 -58.81 -58.4454 60.7849 -178.8461 -178.8755 -59.6452 60.7238 61.8603 -178.9094 -58.5404 81.3204 -43.0733 -157.8442 -80.2616 155.3446 40.5738 -158.4095 79.2502 -37.9288 78.8668 -43.4734 -160.6525 -35.089 -157.4293 85.3917 -80.2013 44.1849 159.3867 42.8771 167.2634 -77.5349 157.215 -78.3988 36.803 -155.3938 -43.7324 78.0376 80.8128 -167.5258 -45.7558 -32.8613 78.8001 -159.4299 -174.651 73.8395 -51.0013 73.0303 -38.4791 -163.3199 -47.5789 -159.0884 76.0709 -168.9544 70.9278 -48.117 -57.1362 -177.254 63.7012 67.9966 -52.1212 -171.1659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13519 LenP2D= 41044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.46D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00178 0.00229 0.00234 0.00264 0.00298 0.00360 0.00457 0.00530 0.00614 0.00953 0.01136 0.01735 0.03507 0.04103 0.04412 0.04715 0.04790 0.04933 0.04969 0.05156 0.05179 0.05284 0.05626 0.05695 0.05739 0.05756 0.05771 0.05805 0.05810 0.05815 0.06744 0.07088 0.07869 0.08152 0.08215 0.08663 0.08898 0.08903 0.09073 0.09465 0.11800 0.11929 0.12515 0.12760 0.12853 0.14097 0.14277 0.14540 0.14830 0.15331 0.15824 0.15995 0.15999 0.16002 0.16005 0.16007 0.16043 0.16064 0.16068 0.17392 0.18451 0.18972 0.19897 0.20831 0.21027 0.21970 0.22545 0.22748 0.23817 0.25116 0.25667 0.26297 0.26647 0.27052 0.27720 0.27976 0.29483 0.29688 0.30664 0.30742 0.31159 0.31237 0.31310 0.31457 0.31677 0.32123 0.32675 0.32780 0.32812 0.32820 0.32886 0.32896 0.32935 0.32971 0.33006 0.33064 0.33170 0.33850 0.34981 0.36789 0.42623 0.43736 0.47926 0.53505 0.54065 0.54939 0.55380 0.57197 0.57553 0.58071 0.58713 0.69282 1.02090 RFO step: Lambda=-1.94793844D-07. 1 2 3 0.00087725 0.00000109 0.00000000 0.00000029 0.00000007 0.00000007 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 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 A71 A72 A73 A74 A75 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 D102 3.06805 3.04304 3.40793 4.09304 2.64496 2.61194 2.68389 2.66215 2.70040 2.64203 2.62817 2.64926 2.64046 2.93409 2.88617 2.88385 2.89424 2.78651 1.94182 2.90323 2.08399 2.08476 2.94171 2.08811 2.09053 2.08858 2.08696 2.07989 2.07663 2.08030 2.08032 2.07694 2.08004 2.07939 2.07933 2.08009 2.94249 2.99310 2.97669 2.14410 1.81750 1.93791 1.87204 1.82059 1.85375 1.93556 1.93761 1.87500 1.91469 1.89849 1.90141 2.09130 1.96834 2.09727 2.02192 1.84465 1.85504 1.91831 1.93668 1.88004 1.91297 1.94685 1.95247 1.88937 1.87032 1.88921 1.94678 1.91467 1.90747 1.91115 1.91060 1.87162 1.90215 1.91345 1.89991 1.91868 1.91799 1.91151 1.90125 1.91206 1.90278 1.91138 1.91675 1.91948 1.90365 1.90267 1.90573 1.91207 1.91970 1.91981 1.83352 1.79753 1.99535 1.91046 1.98266 1.93275 1.87079 1.89781 1.89250 1.86174 1.91102 2.02434 1.87970 1.88489 1.86986 1.91226 1.88601 2.02593 1.90925 1.89716 1.93830 1.89140 1.92397 1.90295 -0.44798 -3.07170 -2.74489 0.91458 1.59932 -1.02440 1.93020 -2.35303 -0.25505 -2.00980 -0.00983 2.08814 -0.03503 1.96493 -2.22028 -1.10002 1.02838 3.02317 1.03330 -3.12148 -1.12669 3.11059 -1.04419 0.95060 -0.96402 1.13674 -3.05581 -3.11063 -1.00988 1.08076 1.09432 -3.08811 -0.99747 3.04140 -1.15133 0.94995 -1.09638 0.99407 3.09535 0.98005 3.07050 -1.11141 -1.06425 1.02289 3.12069 3.12265 -1.07339 1.02440 1.03612 3.12327 -1.06212 1.88388 -0.23679 -2.28422 -1.81386 2.34866 0.30123 3.08951 0.99730 -1.12169 1.00078 -1.09143 3.07276 -1.07685 3.11413 0.99513 -1.08575 1.03696 3.08418 1.04127 -3.11921 -1.07199 3.07532 -1.08516 0.96205 -2.80282 -0.79051 1.34298 1.37612 -2.89475 -0.76126 -0.78204 1.23027 -2.91943 -2.50054 1.73984 -0.40167 1.74686 -0.29595 -2.43745 -0.36036 -2.40317 1.73851 -2.94207 1.22218 -0.85206 -0.92106 -3.04000 1.16895 1.23416 -0.88477 -2.95902 0.00004 0.00002 -0.00008 -0.00005 0.00013 -0.00007 -0.00010 -0.00007 -0.00002 0.00003 -0.00008 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00007 0.00004 -0.00001 -0.00008 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 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-0.00057 -0.00063 -0.00017 -0.00012 -0.00018 0.00054 0.00058 0.00048 0.00064 0.00067 0.00058 0.00049 0.00053 0.00043 -0.00043 -0.00041 -0.00043 -0.00045 -0.00043 -0.00044 -0.00042 -0.00040 -0.00041 0.00006 0.00018 -0.00011 0.00024 0.00036 0.00007 0.00025 0.00037 0.00008 -0.00036 -0.00027 -0.00024 -0.00052 -0.00043 -0.00040 -0.00026 -0.00017 -0.00014 0.00032 0.00039 0.00035 0.00034 0.00042 0.00037 0.00025 0.00033 0.00029 0.00005 0.00000 -0.00017 -0.00039 0.00021 -0.00016 -0.00021 -0.00005 -0.00006 0.00015 -0.00014 -0.00002 -0.00012 0.00006 -0.00009 -0.00005 0.00000 0.00004 0.00001 -0.00007 0.00007 0.00001 -0.00016 0.00002 0.00000 0.00008 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00009 0.00029 -0.00001 0.00002 0.00014 0.00005 -0.00021 0.00001 -0.00015 -0.00006 0.00002 0.00005 0.00013 0.00002 -0.00009 0.00015 0.00001 -0.00012 -0.00015 0.00004 0.00016 0.00013 -0.00007 0.00000 0.00001 -0.00012 0.00005 0.00007 0.00001 0.00003 -0.00011 0.00000 0.00002 0.00011 -0.00005 0.00001 -0.00002 0.00006 -0.00008 -0.00001 0.00004 0.00000 0.00010 0.00005 -0.00006 -0.00005 -0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00021 -0.00007 0.00028 -0.00003 -0.00011 0.00012 -0.00002 0.00008 0.00035 -0.00009 -0.00008 -0.00023 -0.00018 0.00006 0.00022 -0.00011 0.00002 -0.00002 0.00004 -0.00003 -0.00009 -0.00011 0.00000 0.00019 0.00151 0.00136 0.00147 0.00132 0.00168 0.00153 0.00051 0.00037 0.00062 0.00044 0.00030 0.00055 0.00041 0.00027 0.00053 0.00020 0.00021 0.00008 0.00011 0.00013 -0.00001 0.00012 0.00013 0.00000 -0.00067 -0.00078 -0.00070 -0.00052 -0.00063 -0.00055 -0.00066 -0.00076 -0.00069 -0.00015 -0.00016 -0.00011 -0.00035 -0.00036 -0.00031 -0.00015 -0.00016 -0.00011 -0.00039 -0.00036 -0.00036 -0.00029 -0.00026 -0.00026 -0.00044 -0.00041 -0.00041 -0.00105 -0.00102 -0.00090 -0.00085 -0.00082 -0.00070 0.00110 0.00104 0.00111 0.00127 0.00120 0.00127 0.00117 0.00110 0.00118 -0.00087 -0.00098 -0.00096 -0.00083 -0.00094 -0.00092 -0.00076 -0.00087 -0.00085 -0.00039 -0.00043 -0.00075 -0.00024 -0.00027 -0.00060 -0.00021 -0.00025 -0.00057 -0.00085 -0.00061 -0.00054 -0.00097 -0.00073 -0.00066 -0.00063 -0.00039 -0.00032 -0.00006 -0.00005 -0.00002 -0.00014 -0.00013 -0.00010 -0.00028 -0.00027 -0.00025 3.06810 3.04304 3.40775 4.09266 2.64517 2.61178 2.68368 2.66210 2.70034 2.64218 2.62803 2.64924 2.64034 2.93415 2.88607 2.88381 2.89423 2.78655 1.94182 2.90317 2.08406 2.08477 2.94155 2.08814 2.09054 2.08866 2.08695 2.07989 2.07664 2.08030 2.08033 2.07695 2.08004 2.07939 2.07933 2.08007 2.94253 2.99301 2.97698 2.14409 1.81752 1.93805 1.87210 1.82038 1.85375 1.93541 1.93754 1.87502 1.91474 1.89861 1.90143 2.09120 1.96850 2.09728 2.02180 1.84449 1.85508 1.91848 1.93680 1.87997 1.91297 1.94686 1.95235 1.88942 1.87039 1.88922 1.94680 1.91457 1.90747 1.91117 1.91071 1.87158 1.90216 1.91343 1.89998 1.91860 1.91798 1.91155 1.90125 1.91215 1.90282 1.91132 1.91670 1.91945 1.90369 1.90270 1.90571 1.91207 1.91967 1.91981 1.83331 1.79746 1.99563 1.91043 1.98256 1.93287 1.87077 1.89789 1.89285 1.86165 1.91094 2.02410 1.87952 1.88495 1.87008 1.91215 1.88604 2.02590 1.90929 1.89713 1.93821 1.89129 1.92397 1.90314 -0.44647 -3.07034 -2.74342 0.91590 1.60100 -1.02287 1.93071 -2.35266 -0.25443 -2.00936 -0.00953 2.08869 -0.03462 1.96521 -2.21975 -1.09983 1.02859 3.02325 1.03341 -3.12135 -1.12669 3.11071 -1.04406 0.95060 -0.96469 1.13596 -3.05651 -3.11116 -1.01051 1.08021 1.09366 -3.08887 -0.99816 3.04125 -1.15149 0.94984 -1.09673 0.99372 3.09504 0.97990 3.07034 -1.11152 -1.06464 1.02253 3.12032 3.12236 -1.07365 1.02414 1.03569 3.12286 -1.06253 1.88283 -0.23780 -2.28512 -1.81471 2.34784 0.30053 3.09062 0.99834 -1.12058 1.00205 -1.09023 3.07404 -1.07568 3.11523 0.99631 -1.08662 1.03599 3.08321 1.04044 -3.12014 -1.07292 3.07456 -1.08603 0.96120 -2.80321 -0.79093 1.34223 1.37588 -2.89503 -0.76186 -0.78225 1.23002 -2.92000 -2.50139 1.73923 -0.40221 1.74589 -0.29668 -2.43812 -0.36099 -2.40356 1.73819 -2.94213 1.22213 -0.85208 -0.92120 -3.04013 1.16884 1.23388 -0.88505 -2.95926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000023 0.004258 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.755563e-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 1 1 1 1 2 3 4 5 6 7 8 9 10 13 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 11 12 14 21 21 21 22 22 23 23 24 24 24 15 18 19 20 17 40 16 25 26 17 27 28 29 30 31 32 33 34 35 36 37 38 39 22 23 24 1.6235 1.6103 1.8034 2.1659 1.3997 1.3822 1.4203 1.4087 1.429 1.3981 1.3908 1.4019 1.3973 1.5527 1.5273 1.5261 1.5316 1.4746 1.0276 1.5363 1.1028 1.1032 1.5567 1.105 1.1063 1.1052 1.1044 1.1006 1.0989 1.1008 1.1009 1.0991 1.1007 1.1004 1.1003 1.1007 1.5571 1.5839 1.5752 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A71 A72 A73 A74 A75 11 11 11 12 12 14 15 15 15 18 18 19 1 1 17 13 13 13 16 16 25 15 15 15 17 17 27 14 14 14 16 16 29 13 13 13 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 1 1 1 2 2 3 4 4 4 5 5 21 6 6 6 7 7 22 8 8 8 9 9 10 1 1 1 1 1 1 13 13 13 13 13 13 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 14 21 14 21 21 18 19 20 19 20 20 17 40 40 16 25 26 25 26 26 17 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 22 3 22 22 5 21 23 21 23 23 7 22 24 22 24 24 9 10 23 10 23 23 122.8479 104.1349 111.0341 107.26 104.3121 106.2119 110.8993 111.0166 107.4297 109.7038 108.7753 108.9428 119.8224 112.7777 120.1645 115.8475 105.6906 106.286 109.9112 110.9633 107.7185 109.6049 111.5462 111.8685 108.2532 107.1614 108.2438 111.5421 109.7027 109.2901 109.501 109.4691 107.2361 108.985 109.6328 108.857 109.9322 109.8927 109.5214 108.9336 109.5528 109.021 109.5139 109.8218 109.9783 109.0713 109.0151 109.1905 109.5538 109.9906 109.9971 105.0532 102.9907 114.3253 109.4612 113.5983 110.7385 107.1884 108.7363 108.4322 106.67 109.4932 115.9859 107.6986 107.9964 107.1351 109.5642 108.0606 116.0771 109.3918 108.699 111.0562 108.3695 110.2351 109.0312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 = 0.0001 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 12 12 21 21 11 11 11 12 12 12 14 14 14 18 18 18 19 19 19 20 20 20 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 1 1 1 40 40 40 13 13 13 25 25 25 26 26 26 15 15 15 27 27 27 28 28 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 21 21 21 6 6 6 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 17 40 17 40 17 40 2 3 22 2 3 22 2 3 22 16 25 26 16 25 26 16 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 29 30 16 29 30 17 27 28 17 27 28 17 27 28 14 29 30 14 29 30 14 29 30 4 5 23 4 5 23 4 5 23 6 7 24 6 7 24 6 7 24 8 9 10 8 9 10 8 9 -25.6675 -175.9954 -157.2706 52.4015 91.6343 -58.6936 110.5921 -134.8184 -14.6134 -115.1528 -0.5633 119.6417 -2.0071 112.5824 -127.2126 -63.0266 58.9218 173.215 59.2039 -178.8477 -64.5545 178.2237 -59.8279 54.4653 -55.2343 65.1301 -175.0852 -178.2263 -57.8618 61.9229 62.6999 -176.9356 -57.1509 174.2594 -65.9664 54.4278 -62.818 56.9562 177.3505 56.1527 175.9269 -63.6788 -60.9773 58.6075 178.8021 178.9147 -61.5006 58.694 59.3655 178.9503 -60.8551 107.9384 -13.5669 -130.8762 -103.9264 134.5684 17.259 177.016 57.1413 -64.2682 57.3406 -62.5342 176.0563 -61.6988 178.4264 57.0169 -62.2086 59.4136 176.7103 59.6604 -178.7174 -61.4207 176.2028 -62.175 55.1216 -160.5896 -45.2927 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 383.16982879999983 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0.000000 6.109644 4.542483 5.249070 2.774926 4.023024 3.640497 2.766885 0.000000 5.218914 2.887552 4.351545 2.852329 4.340445 2.919542 3.632311 2.279117 0.000000 5.871113 4.395995 5.895430 4.163567 4.822911 2.691791 2.865444 2.265526 2.269893 0.000000 1.623542 3.905079 4.043150 4.808477 3.090303 2.994680 3.758497 6.013952 5.571777 5.589081 0.000000 1.610305 3.824224 2.882673 5.085685 3.891426 4.806397 5.749255 7.268694 6.408607 7.329726 2.839917 0.000000 5.080033 7.279816 7.881952 9.125382 7.549252 6.422343 7.685340 9.979562 9.150166 8.810773 4.460256 5.619634 0.000000 1.803396 3.057139 3.935104 5.528738 4.763865 3.597093 5.451072 6.887791 5.515625 6.129760 2.705206 2.751112 4.418400 0.000000 3.657399 5.746690 6.447093 7.621431 6.169077 4.928382 6.322316 8.504544 7.617375 7.396837 3.099476 4.450265 1.552653 2.992600 0.000000 3.821149 5.183472 6.347057 7.506392 6.474541 4.600415 6.427723 8.233216 7.007721 6.903103 3.673323 4.798876 2.617437 2.506647 1.536326 0.000000 2.841033 3.658199 5.038863 6.082042 5.334827 3.293037 5.325568 6.855071 5.503814 5.643166 3.014661 4.088712 3.959662 1.474555 2.527543 1.556688 0.000000 5.619942 7.764653 8.290374 9.887458 8.429551 7.387207 8.838862 10.979053 9.926617 9.850894 5.395436 5.847316 1.527293 4.725267 2.536770 3.133003 4.511288 0.000000 6.179011 8.067060 8.960661 9.927144 8.437982 6.865703 8.135128 10.403047 9.604432 8.968983 5.401590 6.944650 1.526070 5.373216 2.537554 3.097703 4.533002 2.496634 0.000000 5.411761 7.939508 8.187633 9.366559 7.517987 6.952994 7.810969 10.317056 9.775593 9.368268 4.559101 5.760766 1.531564 5.236606 2.486163 3.908269 5.003567 2.486776 2.488382 0.000000 2.165944 1.399650 1.382177 2.421237 2.380675 2.752676 3.728037 4.451158 3.465170 4.713902 3.138712 3.001466 7.084588 3.181922 5.575209 5.392985 3.997814 7.663254 8.011619 7.482391 0.000000 3.145524 2.475580 2.420571 1.420254 1.408749 2.439109 2.438532 3.188697 2.996781 3.860241 3.411887 4.112458 7.727296 4.352631 6.231781 6.194506 4.838585 8.541714 8.522617 7.968256 1.557099 0.000000 3.812249 2.988639 3.846898 2.438918 2.445894 1.428990 1.398103 2.447382 2.444226 2.422604 3.601122 5.146631 7.573421 4.620988 6.089727 5.928744 4.606784 8.558634 8.100963 7.915769 2.663536 1.583882 0.000000 5.160974 3.515424 4.700853 2.781301 3.764599 2.418602 2.408623 1.390768 1.401928 1.397269 5.111879 6.466966 8.837814 5.697260 7.345918 6.948650 5.553892 9.794023 9.228809 9.310719 3.657194 2.680182 1.575198 0.000000 3.011205 5.432554 5.789623 7.242574 5.721721 5.010012 6.318904 8.471219 7.584630 7.630017 2.719706 3.503392 2.133786 2.613766 1.102801 2.174965 2.740421 2.708974 3.454309 2.652826 5.102610 5.886844 6.026780 7.374637 0.000000 3.673481 5.730664 6.431403 7.243744 5.671678 4.429740 5.556936 7.907298 7.274265 6.799415 2.659520 4.681015 2.142080 3.395066 1.103208 2.188635 2.792514 3.456984 2.767549 2.616101 5.442290 5.826633 5.524348 6.815048 1.781508 0.000000 4.284630 5.561700 6.670177 8.121480 7.195903 5.442505 7.366429 9.027210 7.620720 7.739677 4.456454 4.986505 2.882683 2.739077 2.197312 1.104982 2.172969 2.817363 3.453189 4.276740 5.871777 6.869980 6.750964 7.723271 2.553461 3.113700 0.000000 4.710656 5.767333 7.159458 8.035873 7.081349 4.823832 6.643541 8.409367 7.217866 6.832310 4.362294 5.826425 2.941615 3.430737 2.202322 1.106263 2.159481 3.605142 2.840351 4.294249 6.088409 6.734349 6.218413 7.098699 3.107074 2.540428 1.791695 0.000000 2.809832 3.564870 4.965460 5.547629 4.705569 2.414264 4.346544 6.049425 4.959227 4.785401 2.520075 4.302768 4.240691 2.120078 2.757647 2.189404 1.105228 5.099647 4.686972 5.086064 3.748618 4.247892 3.771398 4.775511 3.069485 2.564668 3.087619 2.499279 0.000000 3.627120 3.623281 5.365522 6.308369 5.938823 3.531512 5.751349 6.890122 5.271411 5.516076 3.990657 4.838713 4.788411 2.114209 3.484606 2.188357 1.104373 5.195642 5.170311 5.968236 4.326940 5.206736 4.867544 5.527660 3.768136 3.783682 2.509348 2.451649 1.778908 0.000000 5.136787 7.423448 7.694842 9.497977 8.026688 7.341027 8.749220 10.848067 9.786156 9.920529 5.116644 5.095358 2.153538 4.394440 2.723105 3.412648 4.533918 1.100629 3.449038 2.730897 7.225999 8.196771 8.414771 9.707886 2.431160 3.688033 3.026678 4.149154 5.179473 5.283277 0.000000 5.804487 7.609187 8.374455 9.980564 8.732463 7.358269 9.028084 10.984511 9.746758 9.725263 5.743525 6.138255 2.160562 4.598677 2.813689 2.826207 4.246033 1.098904 2.714119 3.446865 7.706933 8.668013 8.617154 9.729901 3.132994 3.814339 2.226971 3.181969 4.977389 4.722161 1.801006 0.000000 6.642569 8.857130 9.323560 10.915565 9.371661 8.397229 9.757671 11.981788 10.990608 10.831035 6.327208 6.791813 2.152048 5.820670 3.484117 4.154034 5.581064 1.100846 2.736626 2.682296 8.718313 9.557615 9.557788 10.812592 3.684520 4.269795 3.843339 4.480331 6.121254 6.248237 1.802161 1.796645 0.000000 7.124084 9.125887 9.927844 10.948495 9.374142 7.935891 9.113848 11.447867 10.696862 10.025931 6.328212 7.762978 2.151973 6.364099 3.484591 4.131292 5.601083 2.745033 1.100856 2.677496 9.027017 9.536922 9.143009 10.296130 4.266536 3.725014 4.341968 3.890937 5.778910 6.230986 3.749190 3.082764 2.523549 0.000000 6.349208 7.924263 9.039422 10.031355 8.751708 6.854924 8.363156 10.430434 9.435923 8.857453 5.759160 7.184697 2.158589 5.262025 2.820769 2.795612 4.278818 2.705286 1.099067 3.446952 8.059470 8.661314 8.182108 9.182188 3.792641 3.220832 2.985821 2.304010 4.571544 4.704543 3.708100 2.457242 3.058447 1.796703 0.000000 6.132995 7.946387 8.882526 9.560590 8.036570 6.404382 7.481098 9.817487 9.206956 8.353300 5.122822 7.068444 2.152990 5.515728 2.718534 3.345359 4.558891 3.449409 1.100708 2.741975 7.838546 8.154819 7.589575 8.696563 3.709294 2.493904 3.988921 2.946248 4.449639 5.226883 4.280061 3.711250 3.746699 1.801449 1.801711 0.000000 5.414775 7.877830 8.160165 9.034628 7.116154 6.553471 7.175949 9.780728 9.444760 8.833216 4.277013 5.959595 2.158196 5.437977 2.707898 4.148922 5.079736 3.443364 2.707505 1.100367 7.355928 7.630343 7.446631 8.839332 3.017994 2.364093 4.757611 4.400220 4.921602 6.069706 3.734877 4.286688 3.689083 2.997757 3.731871 2.497852 0.000000 4.921740 7.623669 7.598229 8.967590 7.072468 6.918298 7.719062 10.190743 9.649615 9.455856 4.235068 5.007037 2.157449 4.957573 2.686616 4.151250 5.041381 2.722108 3.443663 1.100336 7.048820 7.610097 7.772996 9.234561 2.379418 2.921825 4.433537 4.774320 5.181765 6.063333 2.502418 3.738704 3.033858 3.694996 4.285253 3.733317 1.797782 0.000000 6.479874 9.010893 9.243006 10.462193 8.587752 8.026718 8.860781 11.392722 10.857299 10.400945 5.655110 6.732048 2.160003 6.238506 3.452066 4.751781 5.977140 2.701391 2.721927 1.100734 8.569538 9.065751 9.001614 10.386503 3.654219 3.640893 4.988674 5.033432 6.109418 6.887757 3.072179 3.697550 2.426678 2.443274 3.707496 3.114836 1.802933 1.802979 0.000000 2.396459 2.946285 3.835168 5.701171 5.262260 4.187968 6.112505 7.215058 5.613790 6.545071 3.619439 2.943079 5.163271 1.027565 3.848390 3.173542 2.180122 5.221157 6.126652 6.050270 3.323968 4.703881 5.120242 6.032811 3.416942 4.372305 3.093817 4.066741 2.958983 2.378343 4.807784 4.965735 6.309829 7.086729 5.905913 6.372031 6.353834 5.715750 7.001254 0.000000 0.3745225 0.1111913 0.1008890 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13083 LenP2D= 39497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.63D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 260 260 261 261 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1944.21175625967 -1943.65251431340 0.559241946265 -1944.69713228182 -1.044617968420 -1944.85377706014 -0.156644778314 -1944.95754091341 -0.103763853274 -1944.96883433544 -0.011293422028 -1944.97114712863 -0.002312793190 -1944.97158207090 -0.000434942272 -1944.97162160708 -0.000039536180 -1944.97140398075 0.000217626328 -1944.97140411429 -0.000000133536 -1944.97140538624 -0.000001271952 -1944.97140584315 -0.000000456906 -1944.97140599670 -0.000000153551 -1944.97140600500 -0.000000008306 -1944.97140600567 -0.000000000670 -1944.97140600584 -0.000000000163 -1944.97140600580 0.000000000042 -1944.97140601 18 1.940461459676e+03 -1.039006487934e+04 3.596486490960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. -9.08771747e+00 1.06564480e+00 7.19701800e-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 39 40 16 9 9 9 9 9 9 9 9 9 8 8 7 7 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 0.008339655 0.063536441 0.104922124 -0.021875884 0.045142252 0.013065116 0.021952020 -0.041613302 0.029338162 0.050895518 0.018593110 0.023578456 -0.020255829 -0.046766891 -0.030644270 -0.043623200 0.017866478 -0.004841708 0.039537518 -0.014695326 -0.038073973 0.065596840 -0.014344970 -0.004007879 -0.023309438 0.016615416 0.051458678 -0.029885115 0.027538682 -0.052701788 -0.079651544 0.093346981 -0.110446749 0.020518976 -0.210840091 -0.023949489 -0.005254709 0.002598722 -0.004672059 -0.027726756 0.012692087 0.040567346 0.018885789 -0.006198462 -0.008987278 -0.007788774 -0.001565347 0.006198595 0.003391345 0.009886735 0.007988733 -0.014582975 -0.017040239 0.004375198 -0.006437624 0.019934929 0.008790430 0.004823616 0.001478107 -0.022357547 0.039816101 0.011459336 -0.005035243 -0.016397033 0.017788447 -0.001213276 0.014736998 0.011420634 0.018928399 -0.000639491 -0.011371664 -0.001835327 -0.010562838 0.010840160 0.003004479 -0.013162347 -0.003374831 0.000826176 0.002449876 0.001785161 0.000335246 0.004071587 0.000077513 -0.000314277 -0.002127468 -0.005545556 0.002283383 0.003068067 -0.003733774 -0.008536015 0.004167691 0.005542235 -0.000800280 0.004466714 0.004504779 -0.002054054 0.005247383 0.005081255 -0.000845481 0.002522646 -0.006240986 -0.002169472 0.000412334 -0.003977584 -0.005293029 0.001538524 -0.006546173 -0.002293430 -0.001855981 -0.001506359 0.007241754 -0.001460635 0.000528336 0.007542564 -0.000936091 -0.000515064 0.006754798 0.011094533 -0.002381179 -0.006127012 0.210840091 0.032637812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1945.11448996828 -1945.11454477066 -0.000054802375 -1945.11472861057 -0.000183839913 -1945.11467924881 0.000049361763 -1945.11472969195 -0.000050443138 -1945.11473174325 -0.000002051303 -1945.11473223884 -0.000000495596 -1945.11473234776 -0.000000108914 -1945.11473235053 -0.000000002776 -1945.11473235085 -0.000000000317 -1945.11473235092 -0.000000000073 -1945.11473235 11 1.937502280264e+03 -1.011246356515e+04 3.460397982676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V -88.436056 -24.455036 -24.449697 -24.441822 -24.436208 -24.432782 -24.431197 -24.429716 -24.427941 -24.427229 -18.907477 -18.906993 -14.291091 -14.174491 -10.287245 -10.248913 -10.248807 -10.245367 -10.106054 -10.105429 -10.105388 -10.103151 -10.087325 -10.062697 -8.027127 -6.047066 -6.045879 -6.043587 -1.327128 -1.319280 -1.301102 -1.288471 -1.262411 -1.250754 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H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 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0.231313 0.240047 0.278320 0.274546 0.275343 0.266822 0.263778 0.263959 0.271430 0.272486 0.272711 0.275746 0.261288 0.362054 1.00000 -9.03573520e+00 1.28248597e+00 9.47468009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -22.9665 3.2598 2.4082 23.3214 -8.0159 -147.2400 -134.1021 -10.8442 4.1802 -2.7284 88.4368 -50.7873 -37.6494 -10.8442 4.1802 -2.7284 -624.3880 83.4827 14.8390 31.1974 59.8727 -54.2258 10.1542 10.8820 1.9440 2.0851 -4733.9563 -2076.7108 -970.8848 -377.1557 367.8769 -250.6765 37.4095 39.0409 21.1547 -1737.4502 -1553.6264 -475.5846 -1.3935 16.4014 -58.6910 0 -1945.1147324 8.166E-9 3.917E-5 65.7505702,-37.7591434,-27.9914268,-8.0624251,3.1078487,-2.0284772 C01 [X(C10H16F9N2O2S1)] -8.6079738 1.4162443 0.9565964 @ 0.000001756 0.000043000 0.000081896 -0.000003101 0.000065242 0.000125000 -0.000038663 0.000064984 0.000030132 -0.000103094 -0.000002491 -0.000015384 0.000020118 0.000021704 0.000068033 -0.000012251 -0.000019357 -0.000049937 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-0.000005807 0.000003818 -0.000004410 -0.000004138 -0.000010765 -0.000004133 0.000010910 -0.000015028 -0.000005107 -0.000007194 -0.000016460 -0.000001565 -0.000019530 -0.000004158 -0.000000757 -0.000013199 0.000009177 0.000006677 -0.000013462 0.000001895 0.000006666 0.000024405 0.000023843 383.16982879999983 AuxInfo=1/0/N:18,19,20,16,17,15,14,13,11,12,1;21,22,23,24,2,3,4,5,6,7,8,9,10/E:(1,2,3)(9,10);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.4,9.1,10.1,11.3;1.3/rA:40S3FFFFFFFFFO1O1N4NCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;;s1;s13;s15;s14s16;s13;s13;s13;s2s3;s4s5s21;s6s7s22;s8s9s10s23;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000104521 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H16F9N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.16982879999983 1 1 AuxInfo=1/0/N:18,19,20,16,17,15,14,13,11,12,1;21,22,23,24,2,3,4,5,6,7,8,9,10/E:(1,2,3)(9,10);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.4,9.1,10.1,11.3;1.3/rA:40S3FFFFFFFFFO1O1N4NCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;;s1;s13;s15;s14s16;s13;s13;s13;s2s3;s4s5s21;s6s7s22;s8s9s10s23;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24723.inp" -scrdir="/scratch/" chk=000104521-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 000104521 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 32 19 19 19 19 19 19 19 19 19 16 16 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 1 1 1 0 0 2 2 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 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| 0.000217 0.000067 0.065959 0.026533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.202783e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2769.4486045948 280 652 280 101 101 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 40 40 40 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 0 0 383.16982879999983 AuxInfo=1/0/N:18,19,20,16,17,15,14,13,11,12,1;21,22,23,24,2,3,4,5,6,7,8,9,10/E:(1,2,3)(9,10);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.4,9.1,10.1,11.3;1.3/rA:40S3FFFFFFFFFO1O1N4NCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;;s1;s13;s15;s14s16;s13;s13;s13;s2s3;s4s5s21;s6s7s22;s8s9s10s23;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867931 0.000000 2.819159 2.271234 0.000000 4.376474 3.067592 2.697520 0.000000 3.179772 3.630611 2.886616 2.276887 0.000000 3.260055 2.725180 4.126822 3.566611 3.235786 0.000000 4.456598 4.304352 4.811491 3.225492 2.552147 2.282861 0.000000 6.109644 4.542483 5.249069 2.774926 4.023025 3.640497 2.766886 0.000000 5.218915 2.887553 4.351545 2.852329 4.340446 2.919542 3.632311 2.279117 0.000000 5.871113 4.395995 5.895429 4.163567 4.822911 2.691790 2.865444 2.265526 2.269892 0.000000 1.623542 3.905079 4.043149 4.808477 3.090303 2.994680 3.758497 6.013952 5.571777 5.589080 0.000000 1.610306 3.824224 2.882674 5.085685 3.891426 4.806397 5.749255 7.268694 6.408607 7.329726 2.839917 0.000000 5.080032 7.279816 7.881952 9.125381 7.549251 6.422343 7.685339 9.979561 9.150166 8.810773 4.460256 5.619634 0.000000 1.803396 3.057139 3.935105 5.528738 4.763865 3.597094 5.451073 6.887791 5.515626 6.129760 2.705207 2.751112 4.418399 0.000000 3.657398 5.746690 6.447093 7.621431 6.169076 4.928382 6.322315 8.504544 7.617375 7.396836 3.099476 4.450264 1.552653 2.992600 0.000000 3.821148 5.183471 6.347057 7.506391 6.474540 4.600414 6.427722 8.233215 7.007720 6.903102 3.673323 4.798876 2.617437 2.506647 1.536325 0.000000 2.841033 3.658200 5.038863 6.082042 5.334827 3.293037 5.325568 6.855071 5.503814 5.643166 3.014661 4.088713 3.959662 1.474556 2.527543 1.556687 0.000000 5.619942 7.764653 8.290374 9.887458 8.429550 7.387207 8.838862 10.979053 9.926618 9.850895 5.395437 5.847316 1.527293 4.725267 2.536771 3.133004 4.511289 0.000000 6.179011 8.067061 8.960661 9.927144 8.437981 6.865703 8.135128 10.403047 9.604433 8.968983 5.401591 6.944650 1.526070 5.373217 2.537554 3.097704 4.533002 2.496633 0.000000 5.411760 7.939508 8.187634 9.366559 7.517987 6.952994 7.810969 10.317056 9.775593 9.368267 4.559102 5.760765 1.531564 5.236606 2.486163 3.908269 5.003566 2.486775 2.488382 0.000000 2.165944 1.399651 1.382176 2.421236 2.380674 2.752677 3.728037 4.451157 3.465170 4.713902 3.138712 3.001467 7.084588 3.181922 5.575209 5.392985 3.997814 7.663255 8.011619 7.482392 0.000000 3.145525 2.475580 2.420570 1.420253 1.408749 2.439109 2.438532 3.188696 2.996781 3.860241 3.411888 4.112459 7.727296 4.352632 6.231782 6.194506 4.838586 8.541715 8.522618 7.968256 1.557099 0.000000 3.812250 2.988639 3.846898 2.438917 2.445894 1.428990 1.398104 2.447381 2.444226 2.422604 3.601122 5.146631 7.573421 4.620989 6.089727 5.928744 4.606784 8.558635 8.100964 7.915769 2.663536 1.583882 0.000000 5.160973 3.515424 4.700852 2.781301 3.764599 2.418601 2.408623 1.390768 1.401927 1.397269 5.111878 6.466965 8.837814 5.697260 7.345917 6.948649 5.553892 9.794023 9.228809 9.310719 3.657193 2.680181 1.575198 0.000000 3.011204 5.432554 5.789623 7.242574 5.721720 5.010012 6.318904 8.471218 7.584630 7.630016 2.719706 3.503392 2.133786 2.613766 1.102800 2.174964 2.740421 2.708974 3.454309 2.652827 5.102610 5.886845 6.026780 7.374636 0.000000 3.673481 5.730664 6.431403 7.243744 5.671678 4.429740 5.556936 7.907298 7.274265 6.799415 2.659520 4.681015 2.142079 3.395067 1.103208 2.188635 2.792515 3.456984 2.767549 2.616101 5.442290 5.826634 5.524349 6.815048 1.781508 0.000000 4.284630 5.561700 6.670178 8.121480 7.195903 5.442506 7.366430 9.027211 7.620721 7.739677 4.456455 4.986505 2.882683 2.739078 2.197312 1.104982 2.172970 2.817363 3.453190 4.276740 5.871778 6.869981 6.750965 7.723271 2.553461 3.113701 0.000000 4.710655 5.767333 7.159458 8.035873 7.081349 4.823832 6.643541 8.409367 7.217867 6.832310 4.362294 5.826425 2.941615 3.430737 2.202322 1.106263 2.159481 3.605143 2.840352 4.294249 6.088409 6.734350 6.218413 7.098699 3.107073 2.540428 1.791695 0.000000 2.809831 3.564870 4.965459 5.547628 4.705569 2.414264 4.346544 6.049425 4.959227 4.785400 2.520075 4.302768 4.240691 2.120078 2.757646 2.189403 1.105228 5.099647 4.686973 5.086064 3.748618 4.247892 3.771398 4.775510 3.069485 2.564668 3.087620 2.499280 0.000000 3.627119 3.623281 5.365522 6.308369 5.938822 3.531512 5.751349 6.890122 5.271412 5.516076 3.990656 4.838713 4.788411 2.114208 3.484606 2.188356 1.104373 5.195643 5.170312 5.968235 4.326940 5.206737 4.867544 5.527660 3.768135 3.783682 2.509348 2.451648 1.778907 0.000000 5.136787 7.423448 7.694843 9.497977 8.026688 7.341028 8.749219 10.848067 9.786156 9.920529 5.116644 5.095358 2.153539 4.394440 2.723106 3.412648 4.533918 1.100630 3.449038 2.730897 7.226000 8.196771 8.414772 9.707886 2.431160 3.688034 3.026678 4.149154 5.179473 5.283277 0.000000 5.804486 7.609187 8.374456 9.980564 8.732463 7.358269 9.028084 10.984511 9.746759 9.725263 5.743526 6.138255 2.160562 4.598677 2.813689 2.826208 4.246033 1.098904 2.714119 3.446864 7.706933 8.668013 8.617154 9.729901 3.132994 3.814339 2.226971 3.181969 4.977389 4.722161 1.801006 0.000000 6.642569 8.857130 9.323560 10.915565 9.371661 8.397230 9.757671 11.981789 10.990608 10.831035 6.327208 6.791813 2.152049 5.820670 3.484118 4.154035 5.581064 1.100846 2.736626 2.682296 8.718314 9.557616 9.557789 10.812592 3.684520 4.269795 3.843339 4.480331 6.121255 6.248236 1.802161 1.796645 0.000000 7.124084 9.125887 9.927844 10.948495 9.374142 7.935890 9.113847 11.447867 10.696862 10.025931 6.328212 7.762977 2.151973 6.364099 3.484591 4.131292 5.601083 2.745033 1.100855 2.677495 9.027017 9.536922 9.143009 10.296129 4.266536 3.725013 4.341968 3.890936 5.778910 6.230986 3.749191 3.082764 2.523549 0.000000 6.349207 7.924263 9.039422 10.031355 8.751707 6.854923 8.363156 10.430433 9.435923 8.857452 5.759160 7.184697 2.158589 5.262025 2.820769 2.795612 4.278817 2.705286 1.099068 3.446952 8.059470 8.661314 8.182108 9.182187 3.792640 3.220832 2.985820 2.304009 4.571544 4.704542 3.708100 2.457242 3.058448 1.796703 0.000000 6.132994 7.946387 8.882526 9.560590 8.036570 6.404382 7.481098 9.817487 9.206957 8.353299 5.122822 7.068444 2.152990 5.515729 2.718534 3.345359 4.558891 3.449409 1.100708 2.741976 7.838546 8.154819 7.589576 8.696563 3.709294 2.493904 3.988921 2.946248 4.449639 5.226883 4.280062 3.711250 3.746700 1.801449 1.801711 0.000000 5.414774 7.877830 8.160165 9.034628 7.116154 6.553471 7.175948 9.780728 9.444761 8.833216 4.277014 5.959595 2.158197 5.437978 2.707898 4.148923 5.079736 3.443364 2.707504 1.100368 7.355928 7.630344 7.446632 8.839332 3.017994 2.364092 4.757611 4.400220 4.921602 6.069705 3.734878 4.286687 3.689083 2.997757 3.731871 2.497852 0.000000 4.921739 7.623668 7.598229 8.967589 7.072468 6.918298 7.719061 10.190743 9.649616 9.455856 4.235068 5.007037 2.157450 4.957573 2.686616 4.151250 5.041381 2.722108 3.443664 1.100337 7.048820 7.610098 7.772996 9.234560 2.379419 2.921825 4.433538 4.774320 5.181765 6.063333 2.502418 3.738703 3.033859 3.694996 4.285253 3.733318 1.797782 0.000000 6.479874 9.010893 9.243006 10.462193 8.587751 8.026718 8.860780 11.392722 10.857299 10.400945 5.655111 6.732048 2.160004 6.238505 3.452066 4.751781 5.977140 2.701390 2.721926 1.100734 8.569538 9.065751 9.001614 10.386502 3.654219 3.640893 4.988673 5.033432 6.109418 6.887757 3.072179 3.697549 2.426678 2.443274 3.707496 3.114837 1.802933 1.802979 0.000000 2.396458 2.946285 3.835168 5.701171 5.262259 4.187968 6.112504 7.215057 5.613790 6.545070 3.619438 2.943080 5.163270 1.027564 3.848389 3.173541 2.180122 5.221157 6.126652 6.050269 3.323969 4.703881 5.120242 6.032810 3.416941 4.372305 3.093817 4.066741 2.958982 2.378343 4.807784 4.965735 6.309829 7.086728 5.905912 6.372031 6.353834 5.715750 7.001254 0.000000 C10H16F9N2O2S(1+) 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 0 0 383.16982879999983 AuxInfo=1/0/N:18,19,20,16,17,15,14,13,11,12,1;21,22,23,24,2,3,4,5,6,7,8,9,10/E:(1,2,3)(9,10);(5,6)(7,8)(9,10)(11,12,13)/CRV:8.4,9.1,10.1,11.3;1.3/rA:40S3FFFFFFFFFO1O1N4NCCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1;;s1;s13;s15;s14s16;s13;s13;s13;s2s3;s4s5s21;s6s7s22;s8s9s10s23;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745225 0.1111913 0.1008890 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= 16290 NPrTT= 83172 LenC2= 13083 LenP2D= 39497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.63D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1944.24380168518 -1944.02182880802 0.221972877161 -1942.38230073522 1.639528072793 -1943.20645358327 -0.824152848045 -1944.92693795974 -1.720484376475 -1943.60251784536 1.324420114384 -1944.93540059002 -1.332882744664 -1944.68726460744 0.248135982578 -1945.10566090109 -0.418396293648 -1945.11314067522 -0.007479774129 -1945.11411522488 -0.000974549664 -1945.11438555177 -0.000270326887 -1945.11450757258 -0.000122020808 -1945.11457407109 -0.000066498511 -1945.11459582471 -0.000021753620 -1945.11462960816 -0.000033783453 -1945.11463030376 -0.000000695597 -1945.11462910027 0.000001203487 -1945.11463064317 -0.000001542896 -1945.11463074122 -0.000000098051 -1945.11463075974 -0.000000018515 -1945.11463076159 -0.000000001855 -1945.11463076170 -0.000000000113 -1945.11463076174 -0.000000000035 -1945.11463076 24 1.937502749014e+03 -1.011246429061e+04 3.460398306244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257650 IEndB= 257650 NGot= 402653184 MDV= 402490855 LenX= 402490855 LenY= 402412014 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652500 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= 680000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.06D+02 1.43D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.82D+02 4.34D+00. 120 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.12D+00 2.48D-01. 120 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.04D-03 3.81D-03. 85 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.95D-07 4.53D-05. 13 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 4.24D-11 7.48D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.98D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.221 10.550 152.208 1.924 3.255 139.879 348.763 16.308 321.915 -5.850 -3.527 289.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5206.100S Wed Oct 4 21:48:59 2017 -88.43605 -24.45503 -24.44969 -24.44183 -24.43621 -24.43277 -24.43120 -24.42970 -24.42796 -24.42723 -18.90747 -18.90699 -14.29110 -14.17450 -10.28725 -10.24891 -10.24881 -10.24535 -10.10604 -10.10542 -10.10539 -10.10315 -10.08732 -10.06269 -8.02712 -6.04706 -6.04587 -6.04358 -1.32713 -1.31928 -1.30110 -1.28847 -1.26241 -1.25076 -1.24216 -1.24102 -1.23851 -1.11795 -1.08990 -1.02506 -0.97676 -0.89112 -0.87700 -0.84130 -0.83956 -0.83720 -0.80766 -0.77075 -0.75184 -0.72676 -0.71011 -0.69540 -0.67982 -0.67055 -0.66634 -0.65230 -0.64787 -0.64002 -0.63378 -0.63302 -0.62445 -0.62304 -0.61785 -0.61339 -0.59709 -0.58929 -0.56456 -0.55259 -0.54106 -0.53935 -0.53502 -0.52788 -0.52447 -0.52339 -0.52025 -0.51905 -0.51803 -0.51705 -0.51429 -0.51092 -0.50943 -0.50807 -0.50368 -0.50239 -0.49467 -0.49088 -0.48979 -0.48506 -0.48384 -0.47679 -0.47568 -0.47283 -0.46926 -0.46378 -0.46076 -0.44196 -0.39736 -0.38158 -0.37849 -0.37664 -0.36516 -0.26089 -0.18452 -0.17870 -0.16990 -0.15199 -0.14180 -0.12973 -0.10894 -0.09591 -0.08955 -0.08830 -0.08570 -0.08328 -0.07472 -0.06484 -0.06129 -0.05721 -0.04700 -0.03965 -0.03839 -0.02379 -0.01857 -0.01636 -0.01026 -0.00893 -0.00467 0.00177 0.01159 0.02071 0.02230 0.03348 0.03946 0.04404 0.05454 0.05566 0.06374 0.06707 0.07681 0.08264 0.10693 0.11846 0.12836 0.13347 0.13707 0.14217 0.14455 0.15438 0.15842 0.16057 0.17118 0.17744 0.18285 0.18894 0.19860 0.20718 0.20751 0.22462 0.23551 0.23927 0.25022 0.25893 0.26351 0.27855 0.28797 0.29679 0.30678 0.32963 0.34028 0.34351 0.34976 0.37560 0.40262 0.44321 0.46533 0.48210 0.49777 0.51616 0.52306 0.53699 0.55002 0.55888 0.57672 0.59335 0.61590 0.62398 0.63883 0.64379 0.65213 0.66754 0.67899 0.67980 0.68705 0.69900 0.70325 0.71773 0.71960 0.73203 0.75768 0.76221 0.76263 0.77593 0.78554 0.79687 0.81068 0.83266 0.84056 0.85616 0.86656 0.87717 0.88486 0.89560 0.90175 0.90359 0.90891 0.91890 0.92181 0.94039 0.95290 0.96526 0.96998 0.97706 0.98154 0.98350 1.00107 1.01430 1.03292 1.05123 1.05438 1.06449 1.07313 1.09831 1.10535 1.10949 1.11851 1.14426 1.15994 1.18960 1.21688 1.23713 1.29436 1.38853 1.43208 1.73751 1.74971 1.78131 1.78409 1.80729 1.87098 1.90390 1.98693 2.09220 4.94079 4.97998 5.00487 7.13954 22.04482 22.18026 22.29740 22.30309 22.32160 22.38085 22.40866 22.41109 22.45426 22.50489 31.27999 31.28802 41.28437 41.31255 52.79504 52.80696 52.82051 52.82270 52.83181 52.84998 52.85977 52.88851 52.95474 191.36367 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 39 40 S F F F F F F F F F O O N N 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 1.019981 -0.111597 -0.077245 -0.118481 -0.112533 -0.164394 -0.106461 -0.109603 -0.131750 -0.118560 -0.517079 -0.457490 -0.121871 -0.591261 -0.301761 -0.366235 -0.402341 -0.554729 -0.557066 -0.540169 0.146936 0.289366 0.226023 0.403666 0.283192 0.281985 0.231304 0.240013 0.278262 0.274538 0.275310 0.266786 0.263734 0.263927 0.271410 0.272424 0.272693 0.275748 0.261267 0.362063 1.00000 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 23 24 S F F F F F F F F F O O N N C C C C C C C C C C 1.019981 -0.111597 -0.077245 -0.118481 -0.112533 -0.164394 -0.106461 -0.109603 -0.131750 -0.118560 -0.517079 -0.457490 -0.121871 -0.229199 0.263416 0.105081 0.150458 0.251102 0.250695 0.269539 0.146936 0.289366 0.226023 0.403666 1.00000 -8.52801166e+00 -1.77440316e+00 -1.06850694e+00 2.03220636e+02 1.05500164e+01 1.52207650e+02 1.92370339e+00 3.25467989e+00 1.39879269e+02 -17.8872 -13.2492 -9.1545 -7.2491 -0.0012 0.0009 0.0018 0.7890 21.0051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2161 -10.3361 20.9323 27.5692 29.8769 52.3522 58.3659 65.1913 78.2156 95.4389 126.1798 136.7855 142.9580 152.2448 167.7239 181.2133 184.6823 198.2077 206.7959 222.5111 243.6026 252.4694 255.6596 262.7708 266.9516 272.9350 285.8837 288.3870 306.1080 316.6260 338.7953 342.3632 349.3263 356.7563 382.8229 398.9983 400.4549 421.0254 432.1811 444.8554 461.5240 467.2797 509.9411 526.4207 548.1637 579.9313 583.5351 627.8993 653.9757 732.6527 754.5548 768.7635 825.2048 853.0861 861.7988 904.1577 912.4664 934.3092 950.8188 969.2060 982.1497 992.7794 1002.5344 1042.1561 1045.1942 1058.2215 1058.6048 1075.7262 1077.5500 1081.9717 1107.4102 1113.8053 1125.2636 1134.1792 1167.4694 1184.3702 1191.1058 1211.5845 1246.2375 1250.5780 1261.7746 1324.8196 1330.5823 1345.3761 1368.6291 1388.7570 1422.1378 1425.5478 1437.9980 1445.2380 1453.4268 1458.6531 1465.3782 1466.1019 1470.6099 1484.8597 1486.7172 1499.5539 3000.0119 3014.5768 3026.6278 3028.0643 3030.8123 3034.3649 3063.8063 3081.0499 3110.0196 3140.9645 3142.5210 3147.6470 3148.2001 3153.1960 3156.7589 3501.4715 3.6779 3.5618 10.6672 9.8008 9.5186 3.2816 4.1562 11.4519 3.1622 13.2367 5.7859 8.1999 4.0339 7.3038 11.8353 2.3849 2.2361 12.2180 4.4927 9.2790 1.0871 11.7062 1.6767 10.3538 2.0560 3.8838 4.0023 11.4980 15.5536 14.8197 2.3052 7.4155 3.0529 2.6067 15.7753 8.3114 10.7515 2.9655 2.3366 5.1098 8.5763 3.8185 17.2802 2.5916 16.4851 16.3925 17.0247 2.6303 15.5496 3.3236 11.3119 1.3276 12.3117 2.5199 13.7317 2.5140 2.7887 2.6864 2.6034 8.5585 13.1817 12.1495 12.9212 13.1895 1.2005 2.5066 1.6741 3.0657 7.0449 10.4771 9.3977 1.6137 1.6371 10.2568 11.5351 1.3583 11.3730 1.5212 1.5669 1.6647 1.4528 1.2306 1.2452 1.2083 1.1913 1.2565 1.1430 1.1486 1.0884 1.0721 1.0471 1.1187 1.0528 1.0487 1.1114 1.0533 1.0532 1.0557 1.0593 1.0602 1.0322 1.0323 1.0384 1.0541 1.1026 1.1045 1.1075 1.1054 1.1059 1.1050 1.1053 1.1053 1.1044 1.0784 0.0005 0.0002 0.0028 0.0044 0.0050 0.0053 0.0083 0.0287 0.0114 0.0710 0.0543 0.0904 0.0486 0.0997 0.1962 0.0461 0.0449 0.2828 0.1132 0.2707 0.0380 0.4396 0.0646 0.4212 0.0863 0.1705 0.1927 0.5634 0.8587 0.8754 0.1559 0.5121 0.2195 0.1955 1.3621 0.7796 1.0158 0.3097 0.2571 0.5958 1.0763 0.4912 2.6475 0.4231 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