Gaussian 09 GINC-KIMIK2019 CBGUSER 000272853 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,8,13,14,15,16,5,6,10,11,12,2,3,4,9,7,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.3,21.3,22.1/rA:42O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s1s2s3;s5s6;s3;s4s9;s4;s9;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s8;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7129.inp" -scrdir="/scratch/" chk=000272853.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272853 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 16 12 12 12 12 12 12 12 12 12 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 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 4 5 7 23 6 7 9 24 10 11 25 8 26 27 8 28 29 30 31 10 12 32 13 14 15 16 17 33 18 34 20 35 21 36 19 37 19 38 39 22 40 22 41 42 1.2065 1.5525 1.5415 1.5248 1.1182 1.5428 1.5282 1.5115 1.1176 1.5097 1.5184 1.1248 1.5356 1.1066 1.1089 1.5356 1.1075 1.1075 1.1085 1.1065 1.3405 1.4807 1.0913 1.4027 1.4028 1.4034 1.4031 1.398 1.0879 1.3971 1.0909 1.3971 1.0892 1.3976 1.0882 1.398 1.0886 1.3988 1.0892 1.0878 1.399 1.089 1.3985 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 4 4 4 5 5 7 6 6 6 7 7 9 2 2 2 10 10 11 2 2 2 8 8 26 3 3 3 8 8 28 1 1 2 5 5 5 6 6 30 3 3 10 4 4 9 4 4 13 9 9 15 11 11 17 11 11 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 7 23 7 23 23 7 9 24 9 24 24 10 11 25 11 25 25 8 26 27 26 27 27 8 28 29 28 29 29 2 3 3 6 30 31 30 31 31 10 12 12 9 32 32 13 14 14 15 16 16 17 33 33 18 34 34 20 35 35 21 36 36 19 37 37 19 38 38 18 39 39 22 40 40 22 41 41 21 42 42 112.8993 109.4824 108.9491 107.1145 108.804 109.5415 107.7667 111.5227 109.4652 107.8948 109.817 110.3182 114.0729 110.8542 107.0933 109.0642 106.7668 108.779 112.8034 109.666 108.8231 109.8689 109.765 105.6607 112.0447 109.0922 109.227 110.2147 109.918 106.1653 124.0592 123.5304 112.4098 112.491 109.5123 109.6594 109.3 109.6409 106.0302 122.0397 115.7974 122.1613 124.4474 114.1678 121.3828 119.4975 120.9896 119.5112 120.0979 119.9963 119.9053 120.1615 120.28 119.5585 120.1378 120.1714 119.6898 119.8792 119.9588 120.1609 119.9019 119.8829 120.2152 120.1947 119.8246 119.9808 120.2422 119.7471 120.0107 119.7525 120.145 120.1025 120.2063 119.8309 119.9628 120.1808 119.8584 119.9608 119.9263 120.0188 120.0548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 5 5 5 7 7 7 23 23 23 4 4 4 7 7 7 23 23 23 4 4 5 5 23 23 7 7 7 9 9 9 24 24 24 6 6 9 9 24 24 6 6 7 7 24 24 2 2 11 11 25 25 2 2 10 10 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 12 12 3 3 10 10 4 4 14 14 4 4 13 13 9 9 16 16 9 9 15 15 11 11 33 33 11 11 34 34 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 40 40 16 16 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 10 11 25 10 11 25 10 11 25 8 26 27 8 26 27 8 26 27 1 3 1 3 1 3 8 28 29 8 28 29 8 28 29 1 2 1 2 1 2 10 12 10 12 10 12 9 32 9 32 9 32 13 14 13 14 13 14 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 4 32 4 32 15 16 15 16 17 33 17 33 18 34 18 34 20 35 20 35 21 36 21 36 19 37 19 37 19 38 19 38 22 40 22 40 22 41 22 41 18 39 18 39 17 39 17 39 21 42 21 42 20 42 20 42 -88.9744 147.4519 28.9263 30.2543 -93.3194 148.155 150.0293 26.4556 -92.07 65.2936 -57.5111 -172.6416 -55.2964 -178.1011 66.7684 -173.6277 63.5676 -51.5629 120.0083 -60.2778 -117.2535 62.4605 0.5974 -179.6887 55.1755 -67.1449 177.2138 -63.0674 174.6123 58.9709 174.5704 52.25 -63.3914 116.8759 -62.8398 -122.5741 57.7102 -2.2951 177.9892 91.1917 -88.3632 -26.9743 153.4708 -146.9377 33.5074 -1.146 179.368 123.3895 -56.0964 -119.2337 61.2804 -123.6656 56.8036 109.9306 -69.6002 -6.1658 174.3035 51.316 -70.4354 173.6074 174.0073 52.2559 -63.7012 -70.217 168.0317 52.0745 -50.9137 70.9583 -173.2156 70.7651 -167.363 -51.5368 -172.5563 -50.6844 65.1418 -0.405 179.0456 179.1216 -1.4278 -72.2572 107.475 108.1885 -72.0793 -179.5972 0.3855 -0.0594 179.9233 179.6373 -0.7109 0.1066 179.7583 179.7793 -0.6084 0.0469 179.6592 -179.6441 0.3453 0.0886 -179.922 0.0035 -179.9798 -179.9794 0.0373 -0.0982 179.8299 -179.7516 0.1765 -0.1579 179.8066 -179.7694 0.1951 -0.1137 179.9525 179.897 -0.0369 0.0057 -179.9527 179.989 0.0306 0.0417 -179.9999 -179.8863 0.0722 0.1332 -179.9292 -179.8313 0.1063 0.0031 -179.9345 179.9369 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13342 LenP2D= 42990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.59D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00420 0.00512 0.00606 0.00870 0.00969 0.01315 0.01458 0.01693 0.01771 0.01842 0.02021 0.02051 0.02064 0.02085 0.02089 0.02104 0.02106 0.02107 0.02110 0.02111 0.02112 0.02116 0.02118 0.02118 0.02137 0.02166 0.02217 0.03507 0.03930 0.04252 0.04444 0.04726 0.04779 0.04956 0.05233 0.05376 0.05494 0.05846 0.06156 0.06341 0.07309 0.07497 0.07857 0.08078 0.08123 0.08455 0.09347 0.12074 0.14106 0.14908 0.15780 0.15872 0.15976 0.15996 0.15998 0.16000 0.16001 0.16005 0.16031 0.16041 0.16075 0.16630 0.18115 0.21329 0.21959 0.21999 0.22001 0.22017 0.23479 0.23721 0.24044 0.24870 0.25045 0.25986 0.26521 0.26840 0.27252 0.27552 0.27792 0.28742 0.28789 0.29934 0.30968 0.31257 0.31772 0.31924 0.32162 0.32708 0.32755 0.32851 0.32884 0.32964 0.32972 0.34682 0.34886 0.34919 0.34930 0.34954 0.34974 0.35002 0.35037 0.35057 0.35074 0.35480 0.37091 0.41579 0.41722 0.41899 0.42568 0.45090 0.45160 0.45503 0.45774 0.45845 0.45984 0.46069 0.47999 0.54173 0.80872 RFO step: Lambda=-2.27727311D-08. 1 2 0.00072832 0.00000025 0.00000013 0.00000002 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 R41 R42 R43 R44 R45 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 A76 A77 A78 A79 A80 A81 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.37959 2.98302 2.96031 2.87584 2.08613 2.97250 2.88364 2.89696 2.08527 2.87521 2.90524 2.10204 2.92618 2.09350 2.09516 2.92150 2.09430 2.09055 2.09038 2.09134 2.58400 2.82342 2.07581 2.67882 2.68058 2.68953 2.69288 2.67125 2.07451 2.66777 2.07179 2.66789 2.07001 2.66497 2.07088 2.67167 2.07119 2.67309 2.07086 2.07076 2.67112 2.07080 2.67334 2.07104 2.07030 1.96472 1.91735 1.90258 1.87267 1.90226 1.90333 1.87893 1.92910 1.90028 1.91946 1.88941 1.94498 1.97184 1.93659 1.86128 1.94348 1.88301 1.86143 1.97460 1.89945 1.88418 1.92712 1.90958 1.86526 1.94011 1.88966 1.90425 1.92056 1.93416 1.87331 2.16826 2.15162 1.96214 1.94716 1.91566 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0.00005 -0.00005 0.00009 -0.00001 -0.00006 0.00004 -0.00008 0.00002 2.37963 2.98306 2.96034 2.87584 2.08612 2.97257 2.88361 2.89699 2.08525 2.87521 2.90521 2.10208 2.92617 2.09350 2.09515 2.92147 2.09430 2.09055 2.09037 2.09133 2.58399 2.82342 2.07582 2.67883 2.68057 2.68953 2.69288 2.67123 2.07453 2.66779 2.07178 2.66790 2.07001 2.66497 2.07088 2.67167 2.07119 2.67310 2.07086 2.07076 2.67113 2.07081 2.67335 2.07105 2.07030 1.96460 1.91753 1.90262 1.87258 1.90229 1.90327 1.87900 1.92917 1.90024 1.91935 1.88944 1.94496 1.97184 1.93675 1.86126 1.94340 1.88302 1.86138 1.97451 1.89947 1.88423 1.92716 1.90957 1.86527 1.94021 1.88962 1.90424 1.92051 1.93418 1.87329 2.16825 2.15162 1.96215 1.94717 1.91566 1.91232 1.90967 1.91467 1.86241 2.09195 2.06506 2.12517 2.19319 2.00596 2.08309 2.09802 2.11320 2.07149 2.12244 2.10541 2.05533 2.10902 2.08445 2.08971 2.10540 2.08597 2.09181 2.11368 2.09436 2.07473 2.11520 2.08140 2.08629 2.09495 2.09293 2.09530 2.09935 2.09013 2.09371 2.08616 2.09820 2.09882 2.10112 2.08728 2.09477 2.09962 2.08929 2.09419 2.08131 2.10096 2.10089 -1.50810 2.57824 0.55764 0.57750 -1.61934 2.64325 2.66219 0.46534 -1.55526 1.15546 -0.99352 -3.01202 -0.95606 -3.10504 1.15965 -3.01463 1.11957 -0.89893 2.13279 -1.05940 -2.00943 1.08156 0.04850 3.13950 0.99930 -1.11218 3.13754 -1.09739 3.07432 1.04085 3.04393 0.93245 -1.10102 1.97674 -1.11482 -2.20357 0.98807 -0.07491 3.11673 1.61881 -1.47542 -0.45351 2.73545 -2.54882 0.64014 -0.07984 3.10896 2.11343 -0.98095 -2.13286 1.05594 -1.72249 1.38520 2.34809 -0.82740 0.29803 -2.87746 0.90364 -1.21609 3.02740 3.03724 0.91750 -1.12219 -1.19769 2.96576 0.92606 -0.91440 1.20881 -3.03680 1.17884 -2.98114 -0.94356 -3.03525 -0.91204 1.12554 0.01675 3.10923 3.10931 -0.08141 -0.62727 2.51837 2.56264 -0.57491 3.10644 -0.03812 -0.00205 3.13657 -3.10362 0.03948 0.00457 -3.13551 -3.12321 -0.01290 0.01445 3.12475 3.12214 -0.04610 -0.01555 3.09939 -0.00135 3.13816 -3.13997 -0.00046 -0.00370 3.13739 3.13637 -0.00572 -0.00584 3.13005 -3.11649 0.01940 0.00802 3.13595 -3.10684 0.02109 0.00228 -3.14146 -3.13723 0.00222 0.00023 -3.13922 -3.14086 0.00287 -0.00216 -3.13767 -3.13803 0.00966 0.00109 3.13659 -3.12681 0.00869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.002996 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.301089e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 4 5 7 23 6 7 9 24 10 11 25 8 26 27 8 28 29 30 31 10 12 32 13 14 15 16 17 33 18 34 20 35 21 36 19 37 19 38 39 22 40 22 41 42 1.2592 1.5785 1.5665 1.5218 1.1039 1.573 1.526 1.533 1.1035 1.5215 1.5374 1.1124 1.5485 1.1078 1.1087 1.546 1.1083 1.1063 1.1062 1.1067 1.3674 1.4941 1.0985 1.4176 1.4185 1.4232 1.425 1.4136 1.0978 1.4117 1.0963 1.4118 1.0954 1.4102 1.0959 1.4138 1.096 1.4145 1.0959 1.0958 1.4135 1.0958 1.4147 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 7 6 6 6 7 7 9 2 2 2 10 10 11 2 2 2 8 8 26 3 3 3 8 8 28 1 1 2 5 5 5 6 6 30 3 3 10 4 4 9 4 4 13 9 9 15 11 11 17 11 11 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 7 23 7 23 23 7 9 24 9 24 24 10 11 25 11 25 25 8 26 27 26 27 27 8 28 29 28 29 29 2 3 3 6 30 31 30 31 31 10 12 12 9 32 32 13 14 14 15 16 16 17 33 33 18 34 34 20 35 35 21 36 36 19 37 37 19 38 38 18 39 39 22 40 40 22 41 41 21 42 42 112.57 109.8563 109.0099 107.2958 108.9913 109.0526 107.6547 110.5294 108.8779 109.977 108.2551 111.4394 112.9783 110.9586 106.6437 111.3534 107.8886 106.6522 113.1362 108.8307 107.9555 110.416 109.411 106.8715 111.1602 108.2698 109.1057 110.0401 110.8192 107.3328 124.2323 123.2785 112.4222 111.5638 109.7593 109.5667 109.4169 109.7018 106.7108 119.8592 118.316 121.7671 125.6592 114.9324 119.3539 120.214 121.07 118.6878 121.6054 120.6331 117.7612 120.837 119.4311 119.7317 120.6307 119.5172 119.8521 121.1056 119.9979 118.8729 121.1923 119.2563 119.5339 120.0318 119.9161 120.052 120.2839 119.756 119.9601 119.5283 120.2189 120.2527 120.385 119.5923 120.0219 120.2998 119.7073 119.9882 119.2502 120.3766 120.3723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 5 5 5 7 7 7 23 23 23 4 4 4 7 7 7 23 23 23 4 4 5 5 23 23 7 7 7 9 9 9 24 24 24 6 6 9 9 24 24 6 6 7 7 24 24 2 2 11 11 25 25 2 2 10 10 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 12 12 3 3 10 10 4 4 14 14 4 4 13 13 9 9 16 16 9 9 15 15 11 11 33 33 11 11 34 34 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 40 40 16 16 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 10 11 25 10 11 25 10 11 25 8 26 27 8 26 27 8 26 27 1 3 1 3 1 3 8 28 29 8 28 29 8 28 29 1 2 1 2 1 2 10 12 10 12 10 12 9 32 9 32 9 32 13 14 13 14 13 14 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 4 32 4 32 15 16 15 16 17 33 17 33 18 34 18 34 20 35 20 35 21 36 21 36 19 37 19 37 19 38 19 38 22 40 22 40 22 41 22 41 18 39 18 39 17 39 17 39 21 42 21 42 20 42 20 -86.3696 147.761 31.9892 33.1301 -92.7393 151.4889 152.5699 26.7005 -89.0713 66.2171 -56.9108 -172.5593 -54.759 -177.8869 66.4645 -172.7117 64.1604 -51.4882 122.1811 -60.7159 -115.1455 61.9576 2.7674 179.8705 57.2757 -63.7048 179.7835 -62.8583 176.1611 59.6494 174.4212 53.4406 -63.0711 113.2517 -63.8835 -126.2655 56.5993 -4.2982 178.5666 92.7687 -84.518 -25.9628 156.7505 -146.0177 36.6955 -4.614 178.1034 121.0433 -56.2393 -122.2448 60.4726 -98.6931 79.3504 134.5369 -47.4196 17.0734 -164.8831 51.766 -69.6861 173.4462 174.013 52.5609 -64.3068 -68.6322 169.9157 53.048 -52.4017 69.2487 -174.0037 67.533 -170.8165 -54.069 -173.9138 -52.2633 64.4842 0.9653 178.138 178.1557 -4.6715 -35.9069 144.3098 146.8609 -32.9225 177.9778 -2.1927 -0.1119 179.7176 -177.8182 2.2748 0.2545 -179.6525 -178.9547 -0.7444 0.8346 179.045 178.8942 -2.6351 -0.8973 177.5734 -0.0803 179.8028 -179.9092 -0.0261 -0.2059 179.7624 179.7008 -0.3309 -0.3368 179.3384 -178.5669 1.1083 0.4609 179.677 -178.0056 1.2105 0.1317 -179.993 -179.7513 0.1241 0.0101 -179.8652 -179.9582 0.1665 -0.127 -179.7722 -179.8007 0.554 0.0656 179.7109 -179.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 268.22409999999985 AuxInfo=1/0/N:19,22,17,18,20,21,8,13,14,15,16,5,6,10,11,12,2,3,4,9,7,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.3,21.3,22.1/rA:42O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s1s2s3;s5s6;s3;s4s9;s4;s9;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s8;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416889 0.000000 2.414126 2.537178 0.000000 3.463176 1.552480 2.996573 0.000000 3.400376 1.541474 2.966599 2.578511 0.000000 3.407412 2.985433 1.542780 3.649534 2.553469 0.000000 1.206492 1.524827 1.528218 2.512835 2.466708 2.480824 0.000000 3.992781 2.563004 2.552770 3.141385 1.535588 1.535603 2.909064 0.000000 3.421849 2.918073 1.511530 2.523032 3.547891 2.525063 2.457586 3.055911 0.000000 3.785287 2.569357 2.496281 1.509736 3.392461 3.345965 2.776478 3.280118 1.340483 0.000000 3.891231 2.528652 4.104897 1.518401 3.831171 5.026248 3.329299 4.624308 3.559065 2.466242 0.000000 4.578043 4.396282 2.534784 3.890774 4.905342 3.337137 3.775512 4.113615 1.480680 2.470299 4.781178 0.000000 5.235856 3.631326 5.401184 2.524032 4.683989 6.171770 4.664117 5.526114 4.720949 3.466480 1.402747 5.844412 0.000000 3.467406 3.072963 4.244061 2.542949 4.583842 5.449818 3.321466 5.390309 3.875255 3.124017 1.402751 4.984384 2.423627 0.000000 4.822789 5.242749 3.224556 4.823848 5.955527 4.281555 4.332152 5.290476 2.499251 3.467102 5.431982 1.403442 6.558743 5.284735 0.000000 5.783145 5.238940 3.519553 4.622082 5.436070 3.801526 4.852624 4.364481 2.497694 3.209500 5.650870 1.403114 6.528412 6.093716 2.429387 0.000000 6.040325 4.790424 6.521978 3.813222 5.951167 7.429343 5.681439 6.871055 5.844630 4.643060 2.427470 6.879531 1.397976 2.796158 7.406061 7.640352 0.000000 4.594820 4.381826 5.602320 3.824698 5.871547 6.841541 4.643942 6.761412 5.186170 4.393070 2.426391 6.166604 2.795203 1.397060 6.307630 7.272739 2.419009 0.000000 5.776935 5.097938 6.609677 4.324157 6.459404 7.720376 5.676605 7.405907 6.041889 5.023175 2.805861 7.021887 2.423716 2.424211 7.299219 7.972367 1.397951 1.398773 0.000000 6.162091 6.607605 4.502327 6.125952 7.228144 5.363619 5.700381 6.409659 3.780091 4.697202 6.717469 2.423877 7.760279 6.573810 1.397114 2.798998 8.561433 7.504777 8.449613 0.000000 6.937138 6.605025 4.717156 5.969938 6.807924 4.989261 6.104119 5.671682 3.779623 4.512236 6.896543 2.424277 7.736470 7.239478 2.799548 1.397584 8.766155 8.331417 9.037490 2.421741 0.000000 7.100438 7.194126 5.119685 6.613674 7.596936 5.662574 6.461979 6.572484 4.280791 5.124107 7.360827 2.800121 8.287127 7.448454 2.423984 2.423653 9.183353 8.435633 9.253485 1.398959 1.398465 0.000000 2.575141 1.118200 3.498810 2.188152 2.176628 3.982301 2.171662 3.512529 3.927975 3.457226 2.545079 5.401015 3.490585 2.914208 6.130317 6.310589 4.454991 4.018789 4.675438 7.518402 7.666156 8.194388 0.000000 2.574276 3.499610 1.117592 3.990514 3.973410 2.185933 2.177726 3.511437 2.169534 3.346887 4.918097 2.649045 6.268816 4.791735 2.870907 3.739845 7.283719 6.061020 7.198611 4.048721 4.702365 4.830554 4.333582 0.000000 4.421396 2.168372 3.736691 1.124779 2.581593 4.005251 3.401166 3.090205 3.203971 2.127009 2.161077 4.460912 2.578827 3.450049 5.569710 4.894206 3.974943 4.586259 4.797928 6.788480 6.249129 7.080395 2.720640 4.810961 0.000000 4.347992 2.179203 3.959766 2.805433 1.106629 3.504128 3.439077 2.176639 4.275335 3.830030 3.936813 5.616785 4.471015 4.918943 6.757662 6.002745 5.750470 6.103331 6.460237 8.008375 7.384815 8.282672 2.529213 5.014025 2.381503 0.000000 3.365676 2.170010 3.423473 3.520126 1.108935 2.887891 2.744419 2.177031 4.339018 4.356395 4.606720 5.666392 5.491370 5.164119 6.601653 6.263659 6.663545 6.395713 7.058358 7.877758 7.597403 8.315907 2.438657 4.249486 3.624295 1.765473 0.000000 3.381850 3.450465 2.173558 4.441451 2.898277 1.107463 2.766475 2.181700 3.471605 4.319755 5.731691 4.239642 6.919236 6.019451 4.984512 4.765141 8.130404 7.380183 8.333907 6.031023 5.850486 6.409184 4.262823 2.458056 4.840097 3.904763 2.796927 0.000000 4.351348 3.970735 2.175355 4.363876 3.504101 1.107532 3.447737 2.177958 2.759795 3.738254 5.766533 3.077987 6.866223 6.222395 4.052578 3.205690 8.143802 7.608997 8.470703 4.910596 4.239862 4.990423 5.018915 2.532759 4.630645 4.328777 3.901265 1.770895 0.000000 4.601977 2.895339 2.884237 2.887478 2.173482 2.170756 3.418137 1.108537 2.804813 2.797997 4.398370 3.735526 5.152329 5.334294 5.055749 3.759069 6.535698 6.678839 7.196499 6.102946 5.084570 6.117119 3.906095 3.895846 2.615034 2.459863 3.084902 3.084843 2.448179 0.000000 4.861566 3.510611 3.503367 4.162013 2.173861 2.173636 3.875925 1.106509 4.083925 4.341840 5.632389 4.990703 6.436884 6.443765 6.179257 5.042591 7.794961 7.799499 8.397138 7.202184 6.256883 7.237404 4.328480 4.334670 3.943422 2.534652 2.459580 2.462471 2.545278 1.769365 0.000000 4.787455 3.539722 3.499175 2.195264 4.326035 4.299672 3.841628 4.154459 2.123980 1.091264 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13244 0.85920 0.97416 0.83708 1.32516 0.96703 1.11726 0.39279 0.33492 0.20380 1.17428 0.81398 0.72037 0.63635 0.91173 0.85570 0.87605 0.19807 0.03676 0.03552 1.17425 0.81392 0.71940 0.68766 0.88652 0.86651 0.90788 0.11345 0.05574 0.15377 1.17426 0.81392 0.71915 0.67720 0.88308 0.87252 0.89387 0.06236 0.05769 0.15473 1.17429 0.81415 0.72268 0.65224 0.87955 0.87199 0.91066 0.09344 0.14617 0.21108 1.17429 0.81416 0.72347 0.64285 0.90809 0.86174 0.89204 0.17772 0.12161 0.13202 1.17459 0.81365 0.79022 0.35827 0.92949 0.66309 0.88560 0.03641 0.18593 0.05881 1.17426 0.81425 0.72160 0.62955 0.85760 0.92160 0.89059 0.05914 0.19835 0.15749 1.17434 0.81378 0.74986 0.42216 0.91398 0.84402 0.84951 -0.05257 -0.01097 0.00812 1.17438 0.81389 0.74490 0.55016 0.88617 0.86279 0.86259 0.06251 0.22603 0.21793 1.17438 0.81382 0.75518 0.38833 0.85372 0.83072 0.91062 -0.04769 0.03134 -0.23764 1.17433 0.81379 0.75418 0.45250 0.88635 0.83645 0.89393 -0.02909 0.02458 -0.10856 1.17436 0.81400 0.75169 0.54350 0.86943 0.84553 0.91728 0.13773 0.20861 0.22256 1.17433 0.81395 0.75203 0.54056 0.88075 0.83727 0.91875 0.17227 0.11950 0.14944 1.17436 0.81397 0.75218 0.54100 0.89597 0.83456 0.89790 0.14371 0.14882 0.21330 1.17437 0.81395 0.75299 0.53955 0.89038 0.84571 0.89103 0.08684 0.23988 0.18499 1.17438 0.81411 0.75531 0.51080 0.87318 0.83275 0.91592 0.15504 0.12323 0.07187 1.17438 0.81408 0.75473 0.52522 0.86302 0.83619 0.92295 0.06793 0.16166 0.13767 1.17438 0.81414 0.75472 0.52577 0.87641 0.84397 0.90204 0.16009 0.19492 0.00315 1.17439 0.81410 0.75602 0.51023 0.88517 0.84085 0.89453 0.03774 0.19941 0.11333 1.17439 0.81411 0.75584 0.50841 0.89388 0.82966 0.89758 0.09980 0.11202 0.14365 1.17439 0.81414 0.75527 0.52228 0.90347 0.83670 0.88110 0.16028 0.15965 0.03718 0.50804 0.21953 0.50870 0.21447 0.50856 0.28986 0.51464 0.26752 0.51356 0.26257 0.51386 0.25785 0.51412 0.25663 0.51451 0.26069 0.51382 0.27320 0.51699 0.21619 0.52109 0.24095 0.51812 0.22092 0.51831 0.23163 0.51896 0.23658 0.52005 0.25245 0.51921 0.25053 0.51969 0.24849 0.51925 0.24901 0.51953 0.25042 0.51940 0.24746 -1.1343 0.5745 -2.8489 3.1198 -120.9903 -122.7184 -130.8340 -1.2375 -3.8856 -8.1350 3.8573 2.1291 -5.9864 -1.2375 -3.8856 -8.1350 -15.4568 10.4155 -25.5072 1.3649 -53.3619 -21.1409 -6.5552 -22.3631 15.4539 -2.6488 -5772.1456 -2418.6881 -1095.1374 29.9837 0.7797 16.0783 -98.2046 -60.0956 -126.9078 -1275.2554 -1092.1235 -580.8755 -43.9093 -25.4100 -17.2348 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 0 0 268.22409999999985 AuxInfo=1/0/N:19,22,17,18,20,21,8,13,14,15,16,5,6,10,11,12,2,3,4,9,7,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.3,21.3,22.1/rA:42O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s1s2s3;s5s6;s3;s4s9;s4;s9;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s8;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461235 0.000000 2.454161 2.532992 0.000000 3.547886 1.578546 3.019126 0.000000 3.451433 1.566530 2.974226 2.616110 0.000000 3.443571 3.007268 1.572980 3.709908 2.558818 0.000000 1.259226 1.521830 1.525955 2.537657 2.487474 2.501746 0.000000 4.055390 2.599614 2.572938 3.195497 1.548469 1.545990 2.941831 0.000000 3.534057 2.956533 1.533006 2.571070 3.569813 2.552580 2.505405 3.061529 0.000000 3.894464 2.584947 2.511408 1.521495 3.389958 3.375289 2.808168 3.274846 1.367394 0.000000 3.978532 2.567389 4.137554 1.537386 3.888210 5.098846 3.362188 4.696232 3.634634 2.526252 0.000000 4.736883 4.447315 2.599095 3.940590 4.919652 3.366381 3.858432 4.094446 1.494091 2.500646 4.873174 0.000000 5.123692 3.485090 5.435327 2.562516 4.559226 6.215895 4.565726 5.545758 4.939017 3.716218 1.417569 6.155488 0.000000 3.811781 3.319534 4.295860 2.574228 4.829185 5.572929 3.532168 5.537499 3.818410 3.020973 1.418503 4.877416 2.439712 0.000000 4.970279 5.331022 3.073174 5.073770 5.844500 3.902217 4.381455 5.003384 2.546900 3.733824 5.888767 1.423236 7.248562 5.628413 0.000000 6.024565 5.316894 3.834005 4.507579 5.638832 4.298743 5.035338 4.694558 2.536272 3.017604 5.422744 1.425011 6.535426 5.585485 2.438361 0.000000 5.941844 4.692559 6.567599 3.868215 5.869679 7.488005 5.607983 6.913263 6.067144 4.887753 2.462108 7.205175 1.413564 2.823259 8.200383 7.591433 0.000000 4.850064 4.566848 5.656099 3.872787 6.078587 6.959557 4.798823 6.903607 5.191860 4.379249 2.458801 6.145741 2.818417 1.411722 6.806410 6.788433 2.443559 0.000000 5.828512 5.140205 6.664177 4.384657 6.526694 7.812783 5.708147 7.504756 6.176196 5.159938 2.847787 7.205152 2.448949 2.451107 8.012147 7.706124 1.413787 1.414538 0.000000 6.350905 6.710933 4.454896 6.347533 7.157395 5.106322 5.792420 6.187829 3.843689 4.920287 7.119908 2.468772 8.444626 6.813426 1.411789 2.816884 9.353038 7.907711 9.118642 0.000000 7.205638 6.698796 5.010078 5.903431 6.989719 5.415545 6.301106 5.940506 3.836186 4.400355 6.737995 2.470026 7.839237 6.776610 2.818882 1.410239 8.822119 7.890734 8.849212 2.439960 0.000000 7.353416 7.307809 5.270169 6.706028 7.663243 5.764791 6.627945 6.598682 4.355991 5.197911 7.495737 2.862024 8.713039 7.325569 2.451501 2.450132 9.639826 8.403893 9.505252 1.413497 1.414671 0.000000 2.591060 1.103932 3.477759 2.201298 2.190485 3.981600 2.152082 3.533843 3.960150 3.472509 2.581384 5.451739 3.204867 3.290016 6.273880 6.338136 4.239611 4.300116 4.703400 7.668165 7.719797 8.311130 0.000000 2.563782 3.469502 1.103475 3.995592 3.959049 2.194341 2.145024 3.515087 2.191896 3.366105 4.929611 2.759490 6.286260 4.812587 2.677836 4.140944 7.309469 6.083486 7.226592 4.010821 5.105631 5.062052 4.282783 0.000000 4.485338 2.176002 3.780689 1.112354 2.618245 4.096353 3.419530 3.176557 3.269123 2.142896 2.140326 4.520616 2.596693 3.436691 5.785424 4.816686 4.004350 4.592007 4.823021 6.985590 6.205566 7.172924 2.698511 4.837678 0.000000 4.392709 2.191260 3.964173 2.820653 1.107833 3.518534 3.450177 2.195874 4.286662 3.807570 3.973630 5.612149 4.313797 5.140181 6.678518 6.127700 5.643939 6.295892 6.514273 7.951117 7.493416 8.315883 2.539421 4.998628 2.394115 0.000000 3.383641 2.180392 3.419139 3.550660 1.108711 2.870726 2.751907 2.183605 4.355425 4.353749 4.655125 5.682229 5.285282 5.471007 6.430558 6.529089 6.498973 6.647386 7.101094 7.760139 7.841432 8.393322 2.443935 4.218930 3.649408 1.780304 0.000000 3.353273 3.425732 2.189862 4.464734 2.869905 1.108256 2.746950 2.189195 3.496484 4.332332 5.759987 4.293601 6.848974 6.165514 4.580704 5.322539 8.073932 7.498606 8.361704 5.761135 6.367226 6.564079 4.208480 2.464836 4.889081 3.889802 2.739637 0.000000 4.376696 4.002623 2.199372 4.443462 3.520809 1.106271 3.463645 2.197648 2.784126 3.784801 5.857680 3.090817 7.001369 6.290012 3.509256 3.855140 8.286655 7.691362 8.591653 4.508731 4.783452 5.069797 5.026916 2.539303 4.760250 4.362384 3.888915 1.783981 0.000000 4.660490 2.925555 2.883371 2.934564 2.186215 2.179624 3.433644 1.106180 2.778874 2.767568 4.466328 3.669652 5.272125 5.386765 4.797727 3.975830 6.667113 6.755698 7.311034 5.888808 5.240268 6.083942 3.926892 3.884124 2.723202 2.485665 3.093396 3.094692 2.481737 0.000000 4.916991 3.545636 3.530170 4.213184 2.184112 2.183675 3.910281 1.106687 4.087930 4.333406 5.702017 4.961249 6.432845 6.607843 5.800006 5.444220 7.814132 7.956075 8.491561 6.886276 6.589170 7.241646 4.349947 4.348306 4.028037 2.557760 2.470394 2.486199 2.563830 1.775500 0.000000 4.907877 3.572401 3.514666 2.220511 4.334671 4.328954 3.880930 4.150086 2.132843 1.098471 2.816183 2.712061 3.808602 3.257065 4.012721 2.751161 4.867106 4.446587 5.135504 4.983473 4.035978 5.001624 4.362233 4.267353 2.546530 4.578190 5.354978 5.342206 4.569133 3.431207 5.139062 0.000000 5.626013 3.616513 5.737956 2.756272 4.338595 6.258013 4.932398 5.339185 5.265050 4.004394 2.178069 6.500871 1.097786 3.435230 7.700217 6.761413 2.177724 3.916198 3.441758 8.891708 8.090480 9.072068 3.375530 6.695823 2.338335 3.839934 5.093410 6.901272 7.029500 5.017334 6.097988 4.094148 0.000000 3.285920 3.329036 3.633161 2.776241 4.832005 5.068407 3.072705 5.325435 3.203235 2.775180 2.178653 4.143713 3.434310 1.096342 4.708360 5.022755 3.919589 2.176173 3.442704 5.896701 6.149558 6.534588 3.519340 3.966708 3.806854 5.353820 5.432812 5.640585 5.709973 5.230872 6.423987 3.134635 4.342356 0.000000 4.309266 5.152796 2.793237 5.165615 5.749480 3.778077 3.961637 5.063829 2.772913 4.031642 5.911312 2.187332 7.317809 5.522320 1.095402 3.438551 8.219769 6.666740 7.941047 2.164842 3.913946 3.434841 6.003317 2.055582 6.003693 6.690902 6.178171 4.234855 3.566355 5.085680 5.873282 4.518540 7.837922 4.517590 0.000000 6.254957 5.109707 4.122652 4.117263 5.338358 4.440794 5.150298 4.461710 2.742220 2.758462 5.063012 2.181271 6.010927 5.463176 3.433513 1.095861 7.117577 6.659723 7.405606 3.912348 2.171010 3.438973 6.110038 4.675657 4.196954 5.641134 6.326686 5.532762 4.109240 3.559178 5.180824 2.292625 6.102648 5.104906 4.349989 0.000000 6.904405 5.528643 7.548618 4.739823 6.560090 8.368583 6.564910 7.660764 7.049693 5.820594 3.451897 8.190331 2.178259 3.919270 9.236325 8.492499 1.096027 3.438725 2.179920 10.376161 9.717970 10.601807 5.003685 8.333836 4.682919 6.181971 7.161077 8.944160 9.176533 7.394379 8.488196 5.746109 2.504623 5.015597 9.285688 7.935052 0.000000 5.167028 5.337799 6.096855 4.747406 6.890069 7.514184 5.302389 7.645951 5.673628 5.051558 3.448298 6.477323 3.914258 2.174733 6.937756 7.185415 3.437825 1.095852 2.179464 7.958254 8.173706 8.531602 5.093429 6.344597 5.561304 7.215428 7.398669 8.003934 8.204236 7.537388 8.720187 5.106954 5.012042 2.501325 6.717381 7.196720 4.346390 0.000000 6.728472 6.194733 7.696152 5.480405 7.582604 8.879341 6.714960 8.592394 7.215044 6.223564 3.943584 8.189403 3.443186 3.444487 8.936659 8.673710 2.181520 2.182559 1.095798 9.997372 9.761256 10.382881 5.691590 8.202680 5.896838 7.550829 8.112678 9.400834 9.661024 8.406225 9.574209 6.147160 4.347858 4.347828 8.842565 8.390336 2.514183 2.513886 0.000000 6.788756 7.467252 5.106532 7.230147 7.937317 5.768054 6.398633 6.989380 4.718266 5.858398 7.947890 3.455664 9.307125 7.518761 2.173003 3.912677 10.161597 8.549783 9.826132 1.095823 3.435748 2.179166 8.380224 4.461132 7.935879 8.798894 8.441812 6.269980 5.168769 6.802396 7.654131 5.983165 9.809495 6.532779 2.481945 5.008145 11.209398 8.488111 10.663288 0.000000 8.169563 7.448286 5.951210 6.528564 7.663675 6.244565 7.204391 6.590606 4.708191 5.071692 7.336988 3.457801 8.316923 7.467231 3.914756 2.172956 9.285736 8.531511 9.386886 3.435418 1.095950 2.179968 8.465631 6.136703 6.684038 8.049052 8.570972 7.232961 5.583430 5.775649 7.165574 4.541995 8.489732 6.943196 5.009880 2.493632 10.112426 8.855894 10.276954 4.345295 0.000000 8.397389 8.403033 6.336713 7.783272 8.733434 6.778390 7.705903 7.623936 5.451538 6.269364 8.540737 3.957578 9.737362 8.333175 3.445232 3.443923 10.628760 9.356645 10.459874 2.182744 2.183758 1.095555 9.406119 6.070480 8.225646 9.375633 9.454430 7.540053 6.017852 7.096568 8.211145 6.009704 10.098110 7.537536 4.337825 4.343955 11.579804 9.430591 11.302509 2.515791 2.516399 0.000000 0.4257682 0.1917192 0.1595053 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= 254 254 256 256 256 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13267 LenP2D= 42686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.85D-04 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= 254 254 254 255 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.873248333729 -885.972847833317 -0.099599499587 -886.168274489225 -0.195426655908 -885.522512331512 0.645762157713 -886.153394921983 -0.630882590471 -886.231862412036 -0.078467490054 -886.232152646859 -0.000290234823 -886.232230217991 -0.000077571131 -886.232244535171 -0.000014317180 -886.232303720242 -0.000059185071 -886.232303858862 -0.000000138620 -886.232304319777 -0.000000460915 -886.232304674625 -0.000000354848 -886.232304708520 -0.000000033895 -886.232304709617 -0.000000001097 -886.232304709730 -0.000000000114 -886.232304709743 -0.000000000013 -886.232304710 17 8.825522026550e+02 -5.487773511674e+03 2.004958757689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46268297e-01 2.26026872e-01 -1.12086044e+00 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 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 0.022917320 -0.005574311 0.077009119 0.007242232 0.002115829 0.007287274 0.003204937 -0.000190560 0.012818420 0.003332524 0.004962555 -0.011267282 0.002300548 0.009826245 -0.002517740 -0.011001524 0.008813158 -0.002008220 -0.020335906 0.005100137 -0.063148845 -0.003287122 0.002009957 -0.007582057 -0.012669038 -0.002877856 0.006591229 0.011309830 0.000772458 -0.011132079 -0.003124965 0.006778818 -0.008828139 0.008698548 0.003601827 -0.001662451 0.000725320 0.000785965 -0.003252051 -0.005386036 0.000273770 0.007103239 0.000579967 -0.000648486 0.006538862 0.000006594 0.002247590 -0.004959780 0.007331665 -0.002833091 -0.007596091 -0.000253971 -0.003718362 0.009182865 0.007611330 -0.006790303 0.001364330 -0.002349835 -0.006624262 0.008214993 -0.006797936 0.000960357 -0.008484769 -0.009307703 -0.004881885 -0.001393902 -0.008577688 -0.001250496 -0.001138787 0.005671973 0.001649410 -0.004871855 0.002084859 -0.004269304 0.006145934 0.001090507 -0.000830539 -0.001057207 -0.000871438 -0.000459421 0.001182857 0.001228090 0.000214030 0.000948832 -0.000297584 0.000048161 0.000161408 0.000336402 0.000105599 0.000880165 -0.000109146 0.000243190 0.000152183 -0.003116605 -0.003890274 -0.001937420 -0.001354063 0.003493111 -0.004868067 -0.001307729 0.000126750 0.001803263 0.003126215 -0.000479694 0.003441259 0.002267336 0.003377209 -0.003292443 0.003601034 -0.001276037 -0.003603425 0.000410365 -0.002061488 0.004082697 0.004057786 -0.003627627 0.000839237 -0.001312861 -0.003295606 0.003175258 -0.003113877 0.000628026 -0.003904312 -0.004560355 -0.002554546 -0.000416503 0.077009119 0.010446445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.246356483211 -886.246844050383 -0.000487567172 -886.246844647502 -0.000000597120 -886.246845661354 -0.000001013852 -886.247030346610 -0.000184685256 -886.247030738735 -0.000000392125 -886.247030675358 0.000000063377 -886.247031020846 -0.000000345487 -886.247031044887 -0.000000024042 -886.247031046869 -0.000000001982 -886.247031047065 -0.000000000196 -886.247031047099 -0.000000000034 -886.247031047102 -0.000000000003 -886.247031047 13 8.815384024295e+02 -5.442375929071e+03 1.982843908821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751963 -9.981092 -9.924347 -9.922666 -9.921256 -9.914929 -9.914737 -9.912790 -9.910992 -9.910821 -9.910291 -9.909587 -9.909412 -9.907240 -9.906684 -9.906576 -9.905777 -9.904620 -9.904258 -9.903680 -9.900423 -9.900025 -0.946187 -0.796596 -0.780930 -0.769516 -0.724038 -0.722485 -0.680064 -0.677051 -0.672636 -0.668647 -0.647416 -0.612796 -0.563157 -0.558641 -0.546793 -0.540515 -0.532670 -0.520230 -0.507804 -0.470296 -0.460631 -0.439087 -0.428609 -0.425980 -0.420826 -0.407073 -0.405618 -0.398863 -0.393016 -0.384979 -0.378699 -0.372975 -0.370843 -0.367563 -0.358212 -0.345753 -0.345290 -0.337165 -0.331724 -0.328861 -0.317928 -0.314632 -0.307714 -0.304190 -0.298993 -0.293655 -0.287905 -0.277594 -0.275877 -0.253295 -0.230720 -0.224409 -0.220015 -0.203918 -0.187718 -0.064559 -0.062109 -0.042415 -0.036286 -0.034247 0.000397 0.081443 0.083216 0.088690 0.093856 0.094452 0.098302 0.104039 0.106634 0.114479 0.121664 0.123684 0.128922 0.133246 0.134540 0.139134 0.140175 0.146835 0.152358 0.157472 0.161374 0.164906 0.174834 0.178650 0.184171 0.189729 0.194914 0.199889 0.208804 0.211598 0.218058 0.218493 0.219773 0.226153 0.236737 0.239229 0.248990 0.252784 0.266972 0.269951 0.271715 0.276696 0.278561 0.284769 0.292088 0.296941 0.303269 0.312235 0.318997 0.325458 0.333014 0.338484 0.340336 0.343366 0.350943 0.357243 0.358957 0.362112 0.369526 0.376653 0.380449 0.381987 0.384826 0.385818 0.393817 0.397279 0.399970 0.406489 0.408690 0.412340 0.419248 0.423786 0.433339 0.438663 0.443311 0.447422 0.453830 0.460623 0.471166 0.479146 0.487842 0.489683 0.501548 0.508951 0.517837 0.525977 0.530904 0.536849 0.543308 0.560260 0.573062 0.580267 0.594603 0.604038 0.608369 0.616413 0.623779 0.629230 0.631481 0.643471 0.647599 0.661073 0.675704 0.690646 0.705780 0.714126 0.738902 0.746467 0.761047 0.775810 0.801188 0.815582 0.849873 0.863692 0.877170 0.901825 0.908863 0.914147 0.920962 0.932018 0.942298 0.954517 0.967350 0.974387 0.975930 0.991924 1.011963 1.016923 1.044040 1.051869 1.063567 1.086200 1.093049 1.105454 1.125101 1.132012 1.144143 1.166330 1.176092 1.179311 1.193285 1.199662 1.230709 1.253863 1.267795 1.307892 1.323532 1.339605 1.361344 1.371816 1.413106 1.471918 1.492663 1.506782 1.526483 1.724713 22.299206 22.366363 22.463754 22.526163 22.542685 22.553152 22.558968 22.578429 22.605924 22.621820 22.645468 22.662279 22.666442 22.677112 22.682822 22.692033 22.697236 22.725614 22.762834 22.782542 22.787641 41.560772 29.116767 15.954761 15.956781 15.954386 15.954178 15.955097 15.954922 15.956073 15.955604 15.955354 15.956283 15.954527 15.954530 15.957858 15.954136 15.957809 15.955775 15.954739 15.956085 15.955795 15.954263 15.957942 2.633311 1.421247 1.470848 1.457789 1.491086 1.436504 1.570934 1.580595 1.598167 1.604519 1.609453 1.551037 1.412581 1.446828 1.425779 1.492179 1.402488 1.441910 1.364941 1.067732 1.004640 1.088696 1.164359 1.314612 1.219353 1.341820 1.309583 1.398798 1.318142 1.407467 1.191786 1.281251 1.239417 1.255887 1.562890 1.422188 1.385403 1.247628 1.089038 1.173547 1.345642 1.202499 1.361215 1.341278 1.427881 1.421173 1.407396 1.548223 1.387684 1.219897 1.134289 1.134358 1.228496 1.387005 2.142069 1.665477 1.827193 1.364703 1.381691 1.479972 1.537537 1.203995 1.231436 1.251034 1.373106 1.146232 1.469572 1.201516 1.122672 1.290362 1.396106 1.231055 1.123196 1.146407 1.177793 1.219517 1.208509 1.261246 1.293760 1.199189 1.458008 1.353815 1.424958 1.385925 1.441928 1.414407 1.408922 1.438052 1.283432 1.379278 1.171284 1.402899 1.163532 1.250189 1.350039 1.191133 1.204054 1.313432 1.256541 1.310264 1.499255 1.325740 1.450540 1.616522 1.630869 1.366375 1.314500 1.495965 1.563439 1.616162 1.513480 1.644474 1.522048 1.621991 1.841891 1.763642 1.893146 1.623427 1.830438 1.711911 1.844787 1.814794 1.873222 1.829347 1.955599 1.671711 1.792182 1.839269 2.131671 2.114205 1.971266 1.871997 1.866764 2.100621 2.144845 2.203331 1.941465 1.821816 2.082463 2.285135 1.849741 2.356698 1.949973 1.892748 2.251181 2.288215 1.787650 2.407713 2.147511 2.202773 2.246569 2.359716 2.021602 2.030154 2.173442 2.387171 2.482032 3.082260 2.523630 1.974564 1.988043 1.916054 2.182457 2.371094 2.400822 2.354634 2.328445 2.287566 2.370579 2.205013 2.155902 2.265295 2.660783 2.585814 2.706140 2.683292 2.869398 2.857752 2.866024 2.898231 2.853096 2.815291 2.990154 2.949633 2.857541 2.936709 2.940275 2.940065 3.079936 3.076154 3.065944 2.999699 2.964616 2.827396 2.618596 2.653075 2.711870 2.775178 2.777483 2.585667 2.829484 2.854517 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0.74137 0.59525 0.88202 0.85258 0.85965 0.09646 0.21942 0.21409 1.17442 0.81389 0.75372 0.40816 0.87495 0.84634 0.85271 -0.10972 -0.03436 -0.08520 1.17438 0.81382 0.75298 0.47675 0.87657 0.79825 0.91936 -0.01810 0.14419 -0.26359 1.17439 0.81403 0.75042 0.56289 0.88987 0.86194 0.86132 0.10346 0.21913 0.23342 1.17438 0.81399 0.75287 0.55093 0.91291 0.84896 0.85344 0.15103 0.10528 0.17638 1.17438 0.81400 0.75083 0.56013 0.88209 0.79982 0.93098 0.11019 0.20168 0.17874 1.17439 0.81398 0.75133 0.56526 0.88765 0.79880 0.92374 0.11952 0.21030 0.16112 1.17442 0.81414 0.75518 0.52253 0.90233 0.84677 0.85423 0.14696 0.07813 0.12820 1.17441 0.81411 0.75511 0.53208 0.88657 0.85978 0.85798 0.00703 0.17920 0.17664 1.17442 0.81416 0.75482 0.53898 0.90033 0.85676 0.84529 0.11745 0.15561 0.08775 1.17442 0.81412 0.75459 0.52893 0.88326 0.79139 0.92951 0.09833 0.19028 0.07293 1.17442 0.81412 0.75470 0.52707 0.88034 0.79077 0.93327 0.05150 0.19816 0.10896 1.17442 0.81416 0.75544 0.53493 0.89664 0.79631 0.90855 0.16440 0.22282 -0.02356 0.51308 0.21316 0.51504 0.23144 0.51171 0.29464 0.51408 0.27251 0.51313 0.26430 0.51330 0.26415 0.51310 0.25691 0.51432 0.25633 0.51325 0.27449 0.51475 0.23165 0.51684 0.25328 0.51432 0.24688 0.51743 0.25380 0.51694 0.24322 0.51629 0.25968 0.51603 0.25753 0.51592 0.25597 0.51602 0.25731 0.51605 0.25807 0.51572 0.25360 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 41 42 O C C C C C C C C C 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 H H H H -0.182554 -0.246457 -0.369228 -0.295892 -0.460103 -0.434704 0.124425 -0.418668 0.344683 -0.449139 0.505080 0.325375 -0.470876 -0.340183 -0.402844 -0.406092 -0.222890 -0.242922 -0.245585 -0.237774 -0.233312 -0.244116 0.273752 0.253522 0.193653 0.213413 0.222567 0.222550 0.229993 0.229343 0.212262 0.253606 0.229882 0.238797 0.228773 0.239838 0.224028 0.226443 0.228116 0.226667 0.225889 0.230680 0.00000 -5.37827225e-01 2.24768212e-01 -1.22250862e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3670 0.5713 -3.1073 3.4425 -118.9207 -123.6314 -132.1710 0.4391 -7.7125 -6.3242 5.9870 1.2763 -7.2633 0.4391 -7.7125 -6.3242 -1.9019 14.5409 -25.9228 6.2275 -55.0330 -12.6842 -26.2746 -21.6911 10.2025 -19.9978 -5923.1234 -2395.6808 -1124.5418 56.6741 -37.1030 -62.2591 -152.8503 43.2263 -174.5692 -1347.3538 -1161.5333 -586.5640 -56.0092 61.2165 17.1360 0 -886.247031 3.811E-9 7.631E-6 4.4511971,0.9489005,-5.4000975,0.326429,-5.7340238,-4.7019033 C01 [X(C21H20O1)] -0.5378272 0.2247682 -1.2225086 @ 0.000005488 0.000004583 0.000014660 -0.000003352 -0.000026644 0.000000609 -0.000001109 0.000007224 0.000014773 0.000019737 0.000018601 -0.000010822 0.000004284 0.000011135 -0.000011200 0.000000163 0.000006389 -0.000021059 -0.000005049 0.000008945 -0.000005354 -0.000000409 0.000005444 0.000006149 0.000014196 -0.000005265 0.000004550 0.000001991 -0.000015101 0.000010373 -0.000024535 -0.000013349 0.000020408 -0.000008947 0.000012932 -0.000014469 0.000000572 -0.000007518 0.000001749 -0.000008013 -0.000011711 -0.000005316 0.000001347 0.000000244 0.000009124 0.000006413 -0.000002083 0.000000257 -0.000001677 0.000000240 0.000007155 0.000001310 -0.000005942 0.000014318 0.000005672 -0.000006489 -0.000000899 -0.000005646 0.000001902 0.000001543 -0.000001271 -0.000003318 -0.000002124 -0.000005389 0.000005575 0.000000943 -0.000005582 -0.000003894 0.000004705 0.000002643 0.000011082 -0.000009819 0.000003936 0.000001536 -0.000011902 0.000003910 -0.000001536 -0.000002490 -0.000003576 0.000001334 -0.000007827 0.000001771 0.000004430 -0.000007868 0.000001582 0.000003424 -0.000004761 0.000000083 0.000003515 -0.000000809 0.000002208 -0.000002711 -0.000009120 -0.000003324 -0.000001884 -0.000001236 0.000001923 -0.000002132 -0.000001965 0.000004168 0.000003843 0.000001126 -0.000002331 0.000002288 -0.000001860 0.000005689 -0.000002157 0.000000008 -0.000000111 -0.000006773 0.000003675 -0.000003868 -0.000000823 0.000007470 0.000000232 -0.000002148 0.000006913 -0.000002238 0.000005354 0.000000382 -0.000001337 -0.000000128 0.000000286 -0.000001553 0.000001586 -0.000000278 268.22409999999985 AuxInfo=1/0/N:19,22,17,18,20,21,8,13,14,15,16,5,6,10,11,12,2,3,4,9,7,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.3,21.3,22.1/rA:42O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s1s2s3;s5s6;s3;s4s9;s4;s9;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s8;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272853 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:19,22,17,18,20,21,8,13,14,15,16,5,6,10,11,12,2,3,4,9,7,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.3,21.3,22.1/rA:42O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s1s2s3;s5s6;s3;s4s9;s4;s9;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s8;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8003.inp" -scrdir="/scratch/" chk=000272853-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272853 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 16 12 12 12 12 12 12 12 12 12 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 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000698 0.000115 0.092708 0.026758 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.396368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.7465916528 260 608 260 77 77 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 42 42 42 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 0 0 268.22409999999985 AuxInfo=1/0/N:19,22,17,18,20,21,8,13,14,15,16,5,6,10,11,12,2,3,4,9,7,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.3,21.3,22.1/rA:42O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s1s2s3;s5s6;s3;s4s9;s4;s9;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s8;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461234 0.000000 2.454161 2.532992 0.000000 3.547886 1.578546 3.019126 0.000000 3.451432 1.566529 2.974226 2.616110 0.000000 3.443570 3.007268 1.572980 3.709909 2.558818 0.000000 1.259226 1.521830 1.525955 2.537656 2.487474 2.501746 0.000000 4.055389 2.599614 2.572939 3.195497 1.548469 1.545991 2.941831 0.000000 3.534058 2.956534 1.533006 2.571070 3.569812 2.552580 2.505405 3.061529 0.000000 3.894464 2.584948 2.511408 1.521495 3.389957 3.375289 2.808167 3.274846 1.367394 0.000000 3.978532 2.567389 4.137554 1.537386 3.888210 5.098846 3.362188 4.696233 3.634634 2.526252 0.000000 4.736883 4.447315 2.599095 3.940591 4.919652 3.366381 3.858432 4.094447 1.494091 2.500646 4.873174 0.000000 5.123691 3.485090 5.435327 2.562516 4.559226 6.215895 4.565725 5.545758 4.939017 3.716218 1.417568 6.155487 0.000000 3.811781 3.319534 4.295860 2.574228 4.829185 5.572929 3.532167 5.537499 3.818410 3.020973 1.418503 4.877416 2.439711 0.000000 4.970279 5.331022 3.073174 5.073770 5.844500 3.902216 4.381454 5.003384 2.546900 3.733824 5.888768 1.423236 7.248561 5.628412 0.000000 6.024565 5.316894 3.834005 4.507579 5.638832 4.298743 5.035337 4.694558 2.536271 3.017604 5.422744 1.425010 6.535425 5.585485 2.438362 0.000000 5.941843 4.692559 6.567599 3.868214 5.869679 7.488005 5.607983 6.913263 6.067145 4.887753 2.462107 7.205175 1.413564 2.823260 8.200384 7.591433 0.000000 4.850064 4.566849 5.656099 3.872787 6.078587 6.959557 4.798823 6.903607 5.191860 4.379249 2.458800 6.145741 2.818416 1.411722 6.806411 6.788433 2.443559 0.000000 5.828512 5.140205 6.664177 4.384657 6.526695 7.812783 5.708147 7.504756 6.176197 5.159939 2.847787 7.205153 2.448949 2.451108 8.012148 7.706124 1.413787 1.414538 0.000000 6.350905 6.710933 4.454896 6.347534 7.157394 5.106321 5.792420 6.187830 3.843689 4.920287 7.119909 2.468772 8.444626 6.813426 1.411789 2.816884 9.353039 7.907712 9.118643 0.000000 7.205638 6.698796 5.010078 5.903431 6.989719 5.415545 6.301106 5.940506 3.836186 4.400355 6.737996 2.470026 7.839237 6.776610 2.818882 1.410240 8.822120 7.890734 8.849213 2.439961 0.000000 7.353416 7.307809 5.270169 6.706029 7.663242 5.764791 6.627945 6.598683 4.355991 5.197911 7.495737 2.862024 8.713038 7.325569 2.451501 2.450132 9.639826 8.403893 9.505252 1.413497 1.414672 0.000000 2.591060 1.103931 3.477759 2.201298 2.190484 3.981600 2.152081 3.533843 3.960150 3.472509 2.581384 5.451739 3.204867 3.290015 6.273880 6.338136 4.239610 4.300116 4.703400 7.668165 7.719796 8.311130 0.000000 2.563782 3.469501 1.103475 3.995592 3.959049 2.194341 2.145024 3.515087 2.191896 3.366104 4.929611 2.759490 6.286260 4.812586 2.677836 4.140944 7.309469 6.083486 7.226592 4.010821 5.105632 5.062052 4.282782 0.000000 4.485337 2.176002 3.780689 1.112354 2.618245 4.096354 3.419529 3.176558 3.269123 2.142897 2.140326 4.520617 2.596693 3.436691 5.785424 4.816687 4.004350 4.592007 4.823022 6.985591 6.205567 7.172924 2.698510 4.837678 0.000000 4.392709 2.191260 3.964173 2.820654 1.107833 3.518534 3.450177 2.195873 4.286662 3.807570 3.973630 5.612149 4.313798 5.140181 6.678518 6.127700 5.643939 6.295893 6.514273 7.951117 7.493416 8.315882 2.539421 4.998628 2.394115 0.000000 3.383641 2.180391 3.419140 3.550660 1.108711 2.870727 2.751907 2.183605 4.355425 4.353748 4.655125 5.682229 5.285282 5.471007 6.430559 6.529089 6.498972 6.647386 7.101094 7.760139 7.841433 8.393323 2.443935 4.218930 3.649408 1.780304 0.000000 3.353272 3.425732 2.189863 4.464735 2.869905 1.108256 2.746950 2.189195 3.496485 4.332332 5.759987 4.293602 6.848973 6.165513 4.580704 5.322539 8.073931 7.498606 8.361704 5.761135 6.367226 6.564080 4.208480 2.464836 4.889082 3.889802 2.739638 0.000000 4.376696 4.002623 2.199373 4.443462 3.520809 1.106271 3.463645 2.197649 2.784127 3.784801 5.857681 3.090817 7.001369 6.290013 3.509256 3.855140 8.286655 7.691363 8.591654 4.508731 4.783452 5.069797 5.026916 2.539304 4.760251 4.362384 3.888915 1.783982 0.000000 4.660490 2.925555 2.883371 2.934564 2.186215 2.179624 3.433644 1.106180 2.778874 2.767568 4.466328 3.669652 5.272125 5.386765 4.797727 3.975830 6.667113 6.755698 7.311034 5.888809 5.240269 6.083942 3.926892 3.884124 2.723202 2.485664 3.093396 3.094692 2.481737 0.000000 4.916991 3.545636 3.530170 4.213184 2.184112 2.183675 3.910281 1.106687 4.087930 4.333406 5.702017 4.961249 6.432845 6.607843 5.800006 5.444220 7.814132 7.956075 8.491561 6.886276 6.589170 7.241645 4.349947 4.348306 4.028036 2.557760 2.470395 2.486199 2.563830 1.775500 0.000000 4.907877 3.572401 3.514665 2.220511 4.334670 4.328954 3.880929 4.150086 2.132843 1.098471 2.816183 2.712061 3.808601 3.257065 4.012721 2.751161 4.867106 4.446587 5.135504 4.983474 4.035979 5.001625 4.362232 4.267353 2.546530 4.578190 5.354978 5.342206 4.569134 3.431207 5.139062 0.000000 5.626013 3.616513 5.737956 2.756272 4.338594 6.258013 4.932397 5.339185 5.265049 4.004394 2.178068 6.500871 1.097787 3.435231 7.700217 6.761412 2.177724 3.916198 3.441758 8.891708 8.090480 9.072068 3.375530 6.695823 2.338335 3.839934 5.093410 6.901272 7.029500 5.017333 6.097988 4.094147 0.000000 3.285920 3.329036 3.633161 2.776241 4.832005 5.068406 3.072705 5.325435 3.203236 2.775180 2.178653 4.143712 3.434309 1.096342 4.708360 5.022755 3.919589 2.176174 3.442705 5.896701 6.149558 6.534587 3.519340 3.966707 3.806854 5.353820 5.432812 5.640585 5.709973 5.230872 6.423987 3.134635 4.342356 0.000000 4.309266 5.152796 2.793237 5.165615 5.749480 3.778076 3.961637 5.063829 2.772913 4.031642 5.911313 2.187332 7.317809 5.522320 1.095402 3.438552 8.219769 6.666740 7.941048 2.164842 3.913947 3.434842 6.003317 2.055582 6.003694 6.690902 6.178171 4.234855 3.566355 5.085680 5.873282 4.518541 7.837922 4.517590 0.000000 6.254956 5.109708 4.122652 4.117263 5.338358 4.440794 5.150298 4.461711 2.742220 2.758462 5.063012 2.181270 6.010927 5.463177 3.433513 1.095861 7.117577 6.659723 7.405607 3.912349 2.171010 3.438973 6.110037 4.675657 4.196955 5.641134 6.326686 5.532763 4.109240 3.559178 5.180824 2.292626 6.102648 5.104906 4.349990 0.000000 6.904404 5.528643 7.548617 4.739822 6.560090 8.368583 6.564909 7.660763 7.049693 5.820594 3.451897 8.190331 2.178259 3.919270 9.236325 8.492499 1.096027 3.438725 2.179920 10.376161 9.717970 10.601807 5.003684 8.333836 4.682919 6.181971 7.161076 8.944159 9.176533 7.394379 8.488196 5.746108 2.504624 5.015597 9.285687 7.935052 0.000000 5.167028 5.337799 6.096854 4.747405 6.890069 7.514184 5.302388 7.645951 5.673628 5.051558 3.448298 6.477323 3.914257 2.174733 6.937755 7.185415 3.437825 1.095852 2.179464 7.958254 8.173707 8.531602 5.093428 6.344597 5.561304 7.215429 7.398669 8.003933 8.204236 7.537387 8.720187 5.106953 5.012042 2.501325 6.717380 7.196720 4.346390 0.000000 6.728472 6.194734 7.696152 5.480405 7.582605 8.879342 6.714960 8.592394 7.215045 6.223565 3.943584 8.189404 3.443186 3.444488 8.936659 8.673711 2.181520 2.182560 1.095798 9.997373 9.761257 10.382881 5.691590 8.202680 5.896839 7.550830 8.112678 9.400834 9.661025 8.406225 9.574210 6.147160 4.347859 4.347829 8.842565 8.390337 2.514183 2.513886 0.000000 6.788757 7.467252 5.106532 7.230148 7.937317 5.768054 6.398633 6.989380 4.718266 5.858398 7.947891 3.455664 9.307125 7.518761 2.173003 3.912677 10.161597 8.549783 9.826133 1.095822 3.435748 2.179166 8.380224 4.461132 7.935880 8.798894 8.441813 6.269980 5.168770 6.802396 7.654131 5.983165 9.809495 6.532778 2.481946 5.008145 11.209398 8.488111 10.663289 0.000000 8.169563 7.448286 5.951210 6.528564 7.663675 6.244565 7.204391 6.590607 4.708190 5.071692 7.336988 3.457801 8.316923 7.467231 3.914756 2.172956 9.285736 8.531512 9.386887 3.435418 1.095949 2.179968 8.465630 6.136703 6.684039 8.049052 8.570972 7.232962 5.583430 5.775649 7.165574 4.541995 8.489732 6.943196 5.009880 2.493632 10.112426 8.855894 10.276955 4.345295 0.000000 8.397389 8.403033 6.336713 7.783272 8.733434 6.778389 7.705903 7.623936 5.451537 6.269363 8.540737 3.957578 9.737361 8.333174 3.445232 3.443923 10.628760 9.356644 10.459874 2.182744 2.183757 1.095555 9.406118 6.070480 8.225646 9.375633 9.454430 7.540054 6.017852 7.096568 8.211145 6.009704 10.098109 7.537535 4.337825 4.343954 11.579803 9.430590 11.302509 2.515791 2.516399 0.000000 C21H20O 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 0 0 268.22409999999985 AuxInfo=1/0/N:19,22,17,18,20,21,8,13,14,15,16,5,6,10,11,12,2,3,4,9,7,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,20.3,21.3,22.1/rA:42O1CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s1s2s3;s5s6;s3;s4s9;s4;s9;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s8;s8;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4257682 0.1917191 0.1595053 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= 14878 NPrTT= 75988 LenC2= 13267 LenP2D= 42686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.85D-04 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= 256 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.909353414313 -885.977785830855 -0.068432416542 -886.146657401890 -0.168871571035 -883.742906185383 2.403751216506 -885.925723307770 -2.182817122387 -886.231127837627 -0.305404529857 -886.246368170887 -0.015240333260 -886.246608692879 -0.000240521992 -886.246962105708 -0.000353412830 -886.246971990851 -0.000009885143 -886.247048310824 -0.000076319973 -886.247047041186 0.000001269638 -886.247048995171 -0.000001953985 -886.247049008223 -0.000000013052 -886.247049085053 -0.000000076830 -886.247049090639 -0.000000005586 -886.247049090757 -0.000000000118 -886.247049090845 -0.000000000088 -886.247049090819 0.000000000027 -886.247049091 19 8.815383280229e+02 -5.442376179280e+03 1.982844210513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541448. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.19D+02 1.11D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 8.68D+01 2.38D+00. 126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.53D-01 4.81D-02. 126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.52D-05 8.53D-04. 82 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.77D-08 2.03D-05. 7 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.16D-12 9.76D-08. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.84D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.643 5.520 186.058 -14.939 -5.394 191.532 486.831 13.725 304.544 -53.822 -7.210 423.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4808S 2018-03-14T02:07:42.000+01:00 -18.75196 -9.98110 -9.92435 -9.92265 -9.92124 -9.91495 -9.91473 -9.91279 -9.91098 -9.91082 -9.91028 -9.90958 -9.90940 -9.90724 -9.90667 -9.90659 -9.90577 -9.90462 -9.90425 -9.90368 -9.90042 -9.90004 -0.94619 -0.79660 -0.78093 -0.76952 -0.72403 -0.72249 -0.68006 -0.67704 -0.67264 -0.66865 -0.64742 -0.61279 -0.56316 -0.55864 -0.54679 -0.54051 -0.53267 -0.52023 -0.50780 -0.47029 -0.46062 -0.43910 -0.42861 -0.42598 -0.42083 -0.40707 -0.40561 -0.39886 -0.39301 -0.38497 -0.37869 -0.37298 -0.37085 -0.36757 -0.35821 -0.34576 -0.34528 -0.33716 -0.33172 -0.32885 -0.31793 -0.31463 -0.30771 -0.30418 -0.29899 -0.29365 -0.28791 -0.27759 -0.27588 -0.25329 -0.23072 -0.22441 -0.22001 -0.20391 -0.18772 -0.06456 -0.06212 -0.04241 -0.03628 -0.03426 0.00040 0.08145 0.08321 0.08869 0.09386 0.09446 0.09831 0.10404 0.10664 0.11449 0.12167 0.12368 0.12892 0.13324 0.13455 0.13914 0.14018 0.14684 0.15237 0.15747 0.16138 0.16491 0.17485 0.17865 0.18418 0.18973 0.19491 0.19990 0.20880 0.21160 0.21807 0.21850 0.21975 0.22615 0.23675 0.23926 0.24899 0.25281 0.26699 0.26997 0.27173 0.27671 0.27863 0.28478 0.29213 0.29693 0.30328 0.31227 0.31901 0.32547 0.33300 0.33848 0.34031 0.34335 0.35095 0.35725 0.35896 0.36213 0.36953 0.37665 0.38046 0.38199 0.38484 0.38582 0.39382 0.39732 0.39998 0.40649 0.40871 0.41236 0.41926 0.42380 0.43334 0.43868 0.44333 0.44741 0.45385 0.46063 0.47117 0.47916 0.48786 0.48968 0.50155 0.50896 0.51785 0.52597 0.53093 0.53688 0.54332 0.56027 0.57306 0.58029 0.59460 0.60405 0.60837 0.61642 0.62377 0.62924 0.63149 0.64347 0.64758 0.66106 0.67570 0.69066 0.70577 0.71409 0.73885 0.74647 0.76103 0.77579 0.80115 0.81553 0.84987 0.86368 0.87719 0.90184 0.90887 0.91416 0.92097 0.93201 0.94228 0.95452 0.96736 0.97440 0.97595 0.99193 1.01198 1.01695 1.04405 1.05186 1.06358 1.08621 1.09307 1.10545 1.12510 1.13202 1.14415 1.16632 1.17610 1.17930 1.19326 1.19971 1.23071 1.25387 1.26781 1.30793 1.32352 1.33959 1.36134 1.37182 1.41311 1.47191 1.49267 1.50677 1.52648 1.72474 22.29921 22.36637 22.46375 22.52617 22.54269 22.55316 22.55897 22.57842 22.60593 22.62182 22.64547 22.66228 22.66644 22.67712 22.68283 22.69203 22.69723 22.72562 22.76285 22.78255 22.78765 41.56077 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 41 42 O C C C C C C C C C 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 H H H H -0.182614 -0.246527 -0.369850 -0.296224 -0.459753 -0.434218 0.124722 -0.418982 0.344686 -0.448996 0.505081 0.325715 -0.470886 -0.340038 -0.403098 -0.406208 -0.222793 -0.242996 -0.245611 -0.237788 -0.233288 -0.244112 0.273738 0.253576 0.193732 0.213367 0.222491 0.222531 0.229948 0.229375 0.212280 0.253613 0.229889 0.238713 0.228831 0.239855 0.223999 0.226451 0.228134 0.226674 0.225901 0.230679 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 O C C C C C C C C C C C C C C C C C C C C C -0.182614 0.027211 -0.116274 -0.102492 -0.023895 0.018261 0.124722 0.022674 0.344686 -0.195383 0.505081 0.325715 -0.240997 -0.101325 -0.174268 -0.166353 0.001206 -0.016544 -0.017477 -0.011114 -0.007386 -0.013433 0.00000 -4.98834423e-01 -6.98307536e-03 -1.25915502e+00 2.88643154e+02 5.52036462e+00 1.86057873e+02 -1.49390538e+01 -5.39367538e+00 1.91532298e+02 -7.4784 -3.5130 -0.0006 -0.0003 -0.0002 9.2109 16.5826 29.6992 37.4055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7039 29.6420 37.3702 50.3385 68.8086 105.5715 114.2498 157.0984 201.5690 217.4767 237.6567 251.1759 279.8699 326.6290 329.5779 359.0172 403.1117 404.2999 440.0114 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