Gaussian 09 GINC-KIMIK2073 CBGUSER 000271925 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 411.3051031999997 0 1 AuxInfo=1/0/N:14,15,30,28,29,21,22,17,18,23,26,19,25,13,27,24,20,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:51SFO1O1O1NN2N2NNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s6;s12;s12;s6s8s9;s13;s13;;s7s8s10;s17s19;s18s19;s19;s3s11s23;s11;s25;s1s26;s25;s27;s28s29;s14;s14;s14;s15;s15;s15;s17;s18;s21;s22;s23;s23;s9;s9;s10;s10;s11;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22697.inp" -scrdir="/scratch/" chk=000271925.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 000271925 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 32 19 16 16 16 14 14 14 14 14 14 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 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 2 2 2 2 2 2 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 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 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 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 3 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 19 21 22 23 23 23 25 25 26 26 27 28 28 29 29 30 2 4 5 27 24 12 13 16 12 20 16 20 16 43 44 20 45 46 24 25 47 14 15 17 18 31 32 33 34 35 36 21 37 22 38 21 22 23 39 40 24 41 42 26 28 27 48 29 30 49 30 50 51 1.5814 1.4318 1.4302 1.7267 1.2142 1.5568 1.4407 1.4121 1.4663 1.3216 1.3375 1.431 1.41 1.0183 1.0115 1.4012 1.0113 1.011 1.4113 1.4294 1.0251 1.5318 1.5376 1.4074 1.4073 1.102 1.0974 1.0928 1.0996 1.0957 1.0962 1.3944 1.0923 1.3931 1.0941 1.4027 1.4042 1.4997 1.0901 1.0915 1.5198 1.1182 1.1121 1.4096 1.4112 1.3958 1.0954 1.3952 1.393 1.0994 1.401 1.095 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 2 2 2 4 4 5 12 12 13 12 16 16 16 43 20 20 45 24 24 25 6 6 6 7 7 14 6 6 17 12 12 12 31 31 32 12 12 12 34 34 35 6 6 8 13 13 21 13 13 22 21 21 22 7 7 8 17 17 19 18 18 19 19 19 19 24 24 41 3 3 11 11 11 26 25 25 27 1 1 26 25 25 30 27 27 30 28 28 29 1 1 1 1 1 1 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 4 5 27 5 27 27 13 16 16 20 20 43 44 44 45 46 46 25 47 47 7 14 15 14 15 15 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 8 9 9 21 37 37 22 38 38 22 23 23 8 10 10 19 39 39 19 40 40 24 41 42 41 42 42 11 23 23 26 28 28 27 48 48 26 29 29 30 49 49 30 50 50 29 51 51 103.4615 103.5549 101.7131 123.0372 110.8622 111.2975 119.3948 118.6091 121.0313 121.2504 116.4586 115.1418 117.7726 113.6297 116.7565 116.9145 115.2843 125.737 118.3158 115.8649 112.0324 108.7364 106.5925 108.1651 108.9821 112.3832 120.653 119.2925 120.0544 109.5535 111.8 112.961 105.9207 107.7507 108.5386 109.7117 112.3322 111.7904 108.0411 106.723 108.0158 123.6592 118.7849 117.5518 119.729 120.0974 120.1733 119.7423 119.8498 120.4073 119.6622 120.4854 119.8503 125.3408 120.4091 114.1971 120.3978 119.2576 120.3443 120.413 119.6579 119.9288 113.4741 109.7063 111.9035 107.7705 109.3203 104.1778 122.6675 122.9041 114.4074 117.5671 122.5747 119.856 119.3688 120.5793 120.0492 119.0165 119.9583 121.0238 119.6752 120.1916 120.1331 119.4033 120.7146 119.8802 120.672 119.5819 119.7461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 13 13 13 16 16 16 12 12 16 16 12 12 13 13 20 20 20 12 12 20 20 16 16 43 43 44 44 45 45 46 46 25 25 47 47 24 24 47 47 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 14 14 14 6 6 18 18 6 6 17 17 13 13 37 37 13 13 38 38 22 22 23 23 21 21 23 23 21 21 21 22 22 22 19 19 41 41 42 42 11 11 28 28 11 11 26 26 25 25 48 48 1 1 26 26 25 25 49 49 27 27 50 50 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 16 16 16 16 12 12 12 20 20 16 16 20 20 16 16 16 16 20 20 20 20 24 24 24 24 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 30 26 29 26 29 26 29 7 14 15 7 14 15 17 18 17 18 8 9 8 9 6 14 15 8 10 6 9 7 10 6 8 6 8 7 8 7 8 3 23 3 23 26 28 26 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 21 37 21 37 22 38 22 38 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 24 41 42 24 41 42 3 11 3 11 3 11 27 48 27 48 30 49 30 49 1 29 1 29 30 50 30 50 29 51 29 51 28 51 28 51 -91.701 88.7235 17.7765 -161.799 158.5604 -21.015 -153.8586 -34.36 87.0157 15.0236 134.5221 -104.1022 118.2384 -61.6718 -50.3675 129.7224 -4.4188 176.3424 164.2744 -14.9644 -12.2645 -132.0977 105.4442 -1.3074 175.886 -9.5548 169.6927 13.2422 -164.1043 -170.6077 10.1069 -32.2267 148.4879 20.6091 -161.9007 163.0172 -19.4926 0.3127 178.6867 176.8637 -4.7623 178.6584 -1.8837 2.0327 -178.5094 -171.6766 -54.5748 68.201 -49.7933 67.3085 -169.9156 70.5614 -172.3368 -49.561 177.788 -62.0245 59.5972 56.6946 176.882 -61.4963 -63.1869 57.0006 178.6223 179.6675 -0.1061 -0.4231 179.8034 -179.883 0.4038 0.2063 -179.5069 0.3259 -179.4667 -179.9007 0.3067 0.1087 179.8824 179.8203 -0.406 -0.0129 179.7774 -179.4926 0.2977 -0.2064 -179.9795 179.2767 -0.4964 -116.4241 122.9794 7.8653 64.0972 -56.4994 -171.6135 -128.31 53.3203 -6.6265 175.0038 106.0121 -72.3576 179.3394 -0.0617 -0.1338 -179.535 -179.1758 0.7503 0.2701 -179.8038 -179.7137 -0.1429 -0.3093 179.2615 179.8475 0.3522 0.2807 -179.2146 -0.1325 179.7944 179.9413 -0.1317 -0.141 179.9322 179.3586 -0.5682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 306 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 51 51 51 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= 25651 NPrTT= 130997 LenC2= 19494 LenP2D= 58521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.50D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00127 0.00246 0.00286 0.00377 0.00584 0.00837 0.00982 0.01226 0.01318 0.01385 0.01471 0.01546 0.01586 0.01632 0.01677 0.01739 0.01802 0.01855 0.01860 0.01932 0.01999 0.02023 0.02056 0.02063 0.02071 0.02079 0.02105 0.02112 0.02118 0.02121 0.02127 0.02151 0.02158 0.02193 0.03334 0.03630 0.04412 0.04718 0.05337 0.05426 0.05648 0.05753 0.05948 0.06334 0.06636 0.08517 0.10238 0.10516 0.13657 0.13690 0.15209 0.15599 0.15832 0.15918 0.15934 0.15987 0.15996 0.15999 0.16000 0.16001 0.16003 0.16005 0.16007 0.16013 0.16018 0.16024 0.16059 0.16077 0.16148 0.16260 0.17948 0.21269 0.21825 0.21996 0.22334 0.22948 0.23203 0.23653 0.23771 0.23949 0.24295 0.24627 0.24784 0.24839 0.24985 0.25045 0.25075 0.25334 0.25497 0.26151 0.26359 0.27920 0.28406 0.28939 0.29510 0.30936 0.31802 0.32411 0.32674 0.33222 0.33517 0.33781 0.33985 0.34149 0.34174 0.34183 0.34240 0.34329 0.34479 0.34546 0.34605 0.34672 0.34781 0.34879 0.35936 0.36637 0.36793 0.39359 0.39980 0.41028 0.41355 0.41600 0.41693 0.41986 0.43055 0.43599 0.44266 0.44489 0.44670 0.44728 0.44942 0.45338 0.45550 0.45737 0.45792 0.45981 0.46124 0.46580 0.48748 0.50905 0.54375 0.56879 0.59530 0.81304 0.95088 1.04941 RFO step: Lambda=-3.68923575D-08. 1 2 3 0.00153873 0.00000123 0.00000000 0.00000089 0.00000006 0.00000006 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 R46 R47 R48 R49 R50 R51 R52 R53 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 A82 A83 A84 A85 A86 A87 A88 A89 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 3.51294 3.03879 3.03413 3.53871 2.38836 2.93922 2.70857 2.64077 2.78093 2.50604 2.52378 2.67491 2.61068 1.92206 1.92054 2.61271 1.91957 1.91866 2.63692 2.67484 1.93886 2.91148 2.93554 2.68959 2.68453 2.08165 2.08499 2.08463 2.08551 2.08921 2.08728 2.66242 2.06918 2.66730 2.06764 2.68672 2.68448 2.86883 2.07264 2.07312 2.92737 2.09068 2.08783 2.68571 2.69187 2.64350 2.07190 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0.010000 0.006667 YES YES YES YES -1.205371e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 3 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 19 21 22 23 23 23 25 25 26 26 27 28 28 29 29 30 2 4 5 27 24 12 13 16 12 20 16 20 16 43 44 20 45 46 24 25 47 14 15 17 18 31 32 33 34 35 36 21 37 22 38 21 22 23 39 40 24 41 42 26 28 27 48 29 30 49 30 50 51 1.859 1.6081 1.6056 1.8726 1.2639 1.5554 1.4333 1.3974 1.4716 1.3261 1.3355 1.4155 1.3815 1.0171 1.0163 1.3826 1.0158 1.0153 1.3954 1.4155 1.026 1.5407 1.5534 1.4233 1.4206 1.1016 1.1033 1.1031 1.1036 1.1056 1.1045 1.4089 1.095 1.4115 1.0942 1.4218 1.4206 1.5181 1.0968 1.097 1.5491 1.1063 1.1048 1.4212 1.4245 1.3989 1.0964 1.4033 1.4107 1.0916 1.4139 1.0934 1.0945 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 2 2 2 4 4 5 12 12 13 12 16 16 16 43 20 20 45 24 24 25 6 6 6 7 7 14 6 6 17 12 12 12 31 31 32 12 12 12 34 34 35 6 6 8 13 13 21 13 13 22 21 21 22 7 7 8 17 17 19 18 18 19 19 19 19 24 24 41 3 3 11 11 11 26 25 25 27 1 1 26 25 25 30 27 27 30 28 28 29 1 1 1 1 1 1 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 4 5 27 5 27 27 13 16 16 20 20 43 44 44 45 46 46 25 47 47 7 14 15 14 15 15 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 8 9 9 21 37 37 22 38 38 22 23 23 8 10 10 19 39 39 19 40 40 24 41 42 41 42 42 11 23 23 26 28 28 27 48 48 26 29 29 30 49 49 30 50 50 29 51 51 105.8558 105.6524 97.5786 122.4811 110.6534 111.2927 122.7717 115.8074 121.417 116.9696 114.953 116.6084 122.1272 120.7056 119.2291 118.9518 121.763 128.4761 114.9709 116.5529 110.1114 109.6972 108.6656 107.5598 109.27 111.5299 119.9196 121.4879 118.5864 107.4504 110.42 112.7651 107.6763 108.6675 109.6941 108.7957 111.9093 110.346 108.4551 108.2101 109.0346 123.8786 118.1017 118.0195 120.5961 118.924 120.4751 120.4583 119.4718 120.068 118.0133 120.8797 121.074 126.9363 120.0308 113.0231 121.1096 119.4229 119.4606 121.2189 119.2907 119.4855 116.3953 111.1226 111.4441 105.6402 105.4762 106.0511 124.0838 121.0033 114.9085 117.197 123.3405 119.4623 117.6432 121.8025 120.5515 116.7 118.2024 125.0961 120.106 118.786 121.1076 116.0454 121.6675 122.2852 121.6455 119.161 119.1932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 13 13 13 16 16 16 12 12 16 16 12 12 13 13 20 20 20 12 12 20 20 16 16 43 43 44 44 45 45 46 46 25 25 47 47 24 24 47 47 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 14 14 14 6 6 18 18 6 6 17 17 13 13 37 37 13 13 38 38 22 22 23 23 21 21 23 23 21 21 21 22 22 22 19 19 41 41 42 42 11 11 28 28 11 11 26 26 25 25 48 48 1 1 26 26 25 25 49 49 27 27 50 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 27 27 27 27 27 27 12 12 12 12 12 12 13 13 13 13 16 16 16 16 12 12 12 20 20 16 16 20 20 16 16 16 16 20 20 20 20 24 24 24 24 25 25 25 25 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 30 30 30 26 29 26 29 26 29 7 14 15 7 14 15 17 18 17 18 8 9 8 9 6 14 15 8 10 6 9 7 10 6 8 6 8 7 8 7 8 3 23 3 23 26 28 26 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 21 37 21 37 22 38 22 38 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 24 41 42 24 41 42 3 11 3 11 3 11 27 48 27 48 30 49 30 49 1 29 1 29 30 50 30 50 29 51 29 51 28 51 28 -94.2363 86.1971 15.9275 -163.639 155.6445 -23.922 -143.2824 -25.0955 97.0703 36.0064 154.1932 -83.6409 118.0034 -61.0847 -61.2464 119.6656 -16.2053 163.9585 163.094 -16.7422 -32.076 -151.5713 87.2036 8.6315 -172.5853 -9.0626 170.7737 14.2611 -164.5943 177.0716 -2.7743 -11.4508 168.7032 1.9467 -179.11 -175.3775 3.5657 0.5496 -178.6938 -179.3366 1.4201 179.3449 -0.4593 -0.7705 179.4253 -173.7457 -56.5739 66.5333 -53.9867 63.1851 -173.7077 65.8122 -177.016 -53.9089 175.3018 -64.8763 56.7287 55.131 174.953 -63.442 -63.6528 56.1692 177.7742 -178.4801 0.73 0.6343 179.8443 177.8164 -2.6858 -1.2835 178.2143 0.6074 179.6454 -178.5903 0.4476 0.7112 179.9009 -178.7837 0.406 -1.1782 179.7843 176.754 -2.2836 0.5219 -178.6662 -177.406 3.4059 -88.4095 150.6343 32.5873 89.459 -31.4972 -149.5442 173.0207 -7.7104 -63.1499 116.119 48.9018 -131.8294 179.9539 0.5553 -0.2339 -179.6325 -179.7345 0.0222 0.4655 -179.7778 -179.5451 -0.012 -0.1386 179.3945 179.5543 0.0617 0.0276 -179.465 -0.4591 179.754 179.79 0.0031 0.2094 179.9963 179.6987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 411.3051031999997 AuxInfo=1/0/N:14,15,30,28,29,21,22,17,18,23,26,19,25,13,27,24,20,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:51SFO1O1O1NN2N2NNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s6;s12;s12;s6s8s9;s13;s13;;s7s8s10;s17s19;s18s19;s19;s3s11s23;s11;s25;s1s26;s25;s27;s28s29;s14;s14;s14;s15;s15;s15;s17;s18;s21;s22;s23;s23;s9;s9;s10;s10;s11;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2101440 0.0634736 0.0528145 -14.06637 -14.03879 -14.02418 -13.99859 -13.97618 -13.95962 -10.03445 -10.01875 -9.99224 -9.98765 -9.98245 -9.96924 -9.96493 -9.95440 -9.94611 -9.94040 -9.93879 -9.93437 -9.93361 -9.92818 -9.92647 -9.92536 -9.92519 -9.88299 -9.88057 -7.97695 -5.99600 -5.99493 -5.99152 -1.20623 -1.08040 -1.01304 -1.00985 -0.92736 -0.89280 -0.86682 -0.84592 -0.83279 -0.81197 -0.79032 -0.78145 -0.76090 -0.73944 -0.71660 -0.70791 -0.69287 -0.66613 -0.66033 -0.62809 -0.60861 -0.59526 -0.59265 -0.57975 -0.56975 -0.56229 -0.55650 -0.53135 -0.51901 -0.50478 -0.49734 -0.49077 -0.48701 -0.47241 -0.46418 -0.46082 -0.45729 -0.45497 -0.44059 -0.43594 -0.42912 -0.42375 -0.41912 -0.41115 -0.40663 -0.40511 -0.40071 -0.39772 -0.39430 -0.38719 -0.38169 -0.37872 -0.36519 -0.36056 -0.35832 -0.35427 -0.35317 -0.34950 -0.33879 -0.33395 -0.33186 -0.32422 -0.32181 -0.31381 -0.31104 -0.30968 -0.30030 -0.29276 -0.28279 -0.27348 -0.26374 -0.25639 -0.24715 -0.23397 -0.23189 -0.21988 -0.20299 -0.18546 -0.17238 -0.09916 -0.08166 -0.06794 -0.06188 -0.03726 -0.02984 -0.01738 0.01054 0.03184 0.04645 0.05594 0.06051 0.06265 0.06450 0.07553 0.07927 0.08182 0.08641 0.08904 0.09332 0.10256 0.10977 0.11137 0.11588 0.12097 0.12279 0.12670 0.12772 0.13186 0.13300 0.13646 0.14138 0.15284 0.15731 0.15947 0.17112 0.17300 0.17796 0.18129 0.18423 0.18657 0.19185 0.19263 0.19854 0.20789 0.21142 0.21655 0.22409 0.22735 0.23864 0.24403 0.24595 0.25065 0.25804 0.26023 0.26818 0.27047 0.27800 0.28246 0.28956 0.29327 0.30143 0.30409 0.30936 0.31419 0.31874 0.32483 0.32835 0.32902 0.33357 0.34076 0.34180 0.34744 0.35211 0.35368 0.35927 0.36095 0.36715 0.36944 0.37212 0.37538 0.37778 0.38170 0.38542 0.39083 0.39383 0.39927 0.40213 0.40927 0.41530 0.41680 0.42068 0.42456 0.42785 0.44126 0.44257 0.44551 0.45334 0.45693 0.46098 0.47697 0.48094 0.48878 0.49481 0.49588 0.50812 0.52576 0.53010 0.53946 0.54490 0.55347 0.55766 0.56606 0.56789 0.57200 0.57740 0.59289 0.59713 0.59896 0.60746 0.61293 0.61748 0.62757 0.63227 0.63739 0.65035 0.65464 0.66921 0.67952 0.68331 0.69280 0.69379 0.71417 0.72297 0.72792 0.73253 0.74531 0.75475 0.76192 0.76776 0.77694 0.80512 0.81347 0.81505 0.83407 0.84655 0.84846 0.86025 0.87132 0.88515 0.89079 0.89309 0.90364 0.90619 0.91449 0.91887 0.92888 0.94078 0.94334 0.95417 0.95705 0.96555 0.96852 0.98024 0.98900 1.01016 1.01325 1.02221 1.02516 1.03518 1.03630 1.04645 1.05616 1.07524 1.07801 1.08867 1.12122 1.13409 1.15033 1.15730 1.16651 1.17632 1.18751 1.21622 1.26395 1.27556 1.29327 1.30787 1.31175 1.34101 1.34791 1.38348 1.40775 1.43058 1.45983 1.48316 1.48769 1.49851 1.52002 1.52647 1.55030 1.69780 1.84786 4.97677 5.03508 5.13802 7.27555 22.26136 22.30935 22.40855 22.44955 22.45529 22.52830 22.52908 22.53389 22.55486 22.56630 22.61041 22.62110 22.64753 22.65537 22.66660 22.66769 22.71712 22.75829 22.78581 31.45350 31.47662 31.48887 31.55370 31.56563 31.57798 41.50337 41.51556 41.53393 52.90973 191.52997 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 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0.01553 0.01779 0.00718 -0.01848 -0.00711 -0.01424 -0.00079 0.00498 0.02226 -0.00719 -0.07956 -0.11126 0.00793 -0.05364 -0.02646 -0.00773 -0.05726 -0.02358 -0.01962 -0.00018 0.01455 0.02215 0.00209 0.02044 -0.01049 0.00575 -0.03333 -0.00070 -0.03750 -0.04544 -0.00510 -0.02432 -0.03837 -0.06119 -0.00909 -0.00945 0.01173 -0.03907 -0.08972 -0.04602 -0.05033 -0.01613 0.01512 0.01130 -0.02322 -0.04506 0.00223 0.03905 0.05294 -0.02561 0.03381 -0.01214 -0.01961 0.00443 0.05876 -0.02384 0.03401 0.01458 0.05331 -0.01172 -0.02253 0.02258 0.04328 -0.02126 0.05458 -0.00035 0.00845 0.02560 0.00918 0.02823 0.00344 -0.00846 0.02945 0.02678 0.00913 -0.00867 -0.05611 -0.01798 0.00535 0.01421 0.05386 -0.01877 -0.02897 -0.02512 0.01512 0.00940 0.00998 -0.01467 0.04528 0.02309 0.01450 0.00596 0.05885 0.08033 0.03375 -0.05443 -0.03153 -0.00827 -0.01297 -0.00252 -0.01164 -0.00218 0.01979 0.01260 -0.02388 0.02437 0.00334 -0.03268 0.01163 0.02599 0.06278 0.05002 -0.05433 0.05266 -0.02909 -0.01368 -0.00483 -0.04406 -0.02469 0.01987 0.02869 0.02291 0.05502 -0.01246 0.17783 0.01347 0.01632 0.03668 0.00103 -0.01220 0.05650 0.13891 0.20222 0.05486 -0.23875 0.00267 -0.31710 0.09697 0.00437 -0.04059 0.18969 -0.23867 0.28475 -0.03437 0.05585 0.06805 0.08241 0.06386 0.05697 0.22011 -0.13959 -0.68323 0.56419 -0.02975 0.00226 -0.50843 0.01617 0.25016 -0.20774 0.41658 -0.05785 0.09885 -0.57529 -0.27395 -0.38768 -0.19855 0.16127 -0.17397 0.00798 0.00290 0.00317 -0.10949 0.06104 0.00261 0.00399 -0.00672 0.00962 0.01699 -0.00367 0.00015 -0.00234 -0.00054 -0.00315 -0.00074 0.01196 0.00133 0.00045 0.00138 0.00035 -0.00121 0.00085 -0.00347 0.00059 0.00039 -0.01639 0.00025 -0.00006 0.00016 -0.00088 -0.00013 0.00006 -0.00005 -0.00111 0.00014 -0.00187 -0.00214 0.00204 0.00011 -0.00010 -0.00044 0.00003 -0.00043 0.00080 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00121 0.00001 -0.00001 -0.00127 0.00011 -0.00115 0.00170 0.00107 0.00030 0.00142 0.00016 0.00002 0.00016 0.00013 0.00018 0.00005 0.00000 0.00122 0.00096 -0.00006 0.00061 -0.00523 0.00253 0.00940 0.00020 -0.00048 -0.00901 0.00020 0.00077 0.00857 0.00129 -0.00153 0.00084 -0.01108 -0.00478 0.01292 -0.00052 -0.00252 -0.00526 0.00168 0.00030 -0.00081 0.00006 -0.00177 0.00167 0.01201 0.00265 -0.00420 -0.00739 -0.00011 0.01117 0.00743 0.00284 -0.00298 -0.02078 -0.00390 -0.02093 0.00015 -0.00198 -0.00649 0.01602 0.04624 -0.15188 -0.01046 0.00006 -0.00504 0.00118 0.00163 0.01417 0.00274 0.00754 -0.01164 0.01656 -0.01321 -0.04171 -0.03411 -0.12012 -0.07783 -0.03483 0.00561 -0.00196 0.00219 -0.00025 -0.00002 0.00118 -0.00465 0.00539 -0.00627 0.00995 0.00736 0.00133 0.00195 -0.00010 -0.00083 0.01240 0.00121 -0.00285 0.00083 -0.00109 -0.00082 0.00165 0.00165 -0.00953 -0.00230 -0.01079 0.00106 0.08445 0.09456 -0.08283 -0.00159 -0.00906 -0.19325 0.08357 -0.06311 0.22369 -0.04558 0.07196 -0.02650 -0.03724 0.45795 -0.15410 0.09698 -0.45795 -0.12230 -0.03643 -0.10359 -0.17867 -0.38789 0.15851 -0.60223 0.26440 0.09176 -0.10967 -0.25912 -0.33406 0.01875 0.06944 -0.03239 0.09935 -0.03050 -0.34177 -0.57614 0.03809 -0.29980 -0.08974 -0.03520 -0.24044 -0.04993 -0.16176 0.01426 0.15220 0.29222 0.20635 0.08655 0.02817 0.12560 -0.57459 -0.04573 -0.24923 -0.68384 -0.01147 -0.36321 -0.60624 -0.65142 0.49289 0.20247 0.21218 -0.20762 -1.23419 -0.56547 -1.32856 -0.37282 -0.02252 -0.73752 -0.20862 -1.33072 -0.16052 0.08583 0.94731 -0.51886 0.38531 0.13082 -0.18106 -0.02884 0.64019 -0.08566 0.64121 0.30331 0.71119 -0.22187 -0.25790 0.32023 0.80500 -0.25590 0.62903 0.03670 0.19163 0.46597 0.30325 0.16796 0.00211 -0.08442 0.44370 0.58209 -0.05820 -0.03167 -0.65813 -0.14676 -0.16749 -0.16784 0.61516 -0.20670 -0.57493 -1.77761 -0.36696 0.21455 -1.25386 0.48724 1.82037 -0.17623 -0.46284 0.02232 0.22903 0.65978 0.47993 -0.42141 -1.20076 0.07424 0.03817 -0.12473 -0.14782 -0.00644 0.18970 0.09089 -0.42163 0.19930 0.03242 -0.19812 0.12441 0.37981 0.54986 0.52844 -0.63876 0.22937 -0.21738 0.05998 0.00665 -0.21256 -0.18698 0.21786 -0.21510 -0.04872 -0.69661 -0.33236 -0.35643 -0.17535 -0.17849 -0.19333 0.23074 0.11275 -0.77225 -1.17432 -0.76470 0.16906 0.63833 -0.53882 1.40986 -0.55691 1.05748 0.21429 -0.18542 1.11887 -1.15780 0.18034 -0.30781 -0.29986 -0.28271 -0.20192 -0.12514 -0.54877 0.36029 1.77619 -1.45825 0.04922 0.00343 1.84268 -0.02797 -0.93963 0.25942 -0.93691 0.17486 -0.46248 2.27686 0.80601 0.91936 0.91319 -0.57860 0.49191 0.03873 0.30438 -0.14164 0.78698 -0.29611 -0.01626 -0.06460 -0.09660 -0.09923 -0.01971 -0.00601 0.00035 0.01233 0.00314 0.01472 -0.00747 -0.13788 -0.00308 -0.00789 -0.00138 -0.01035 0.00008 0.00052 0.03765 0.00349 -0.00498 0.06159 -0.00789 -0.00016 0.00490 -0.04501 -0.00015 -0.00039 -0.00139 0.02924 -0.03057 0.03398 0.01111 -0.02256 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.7988 -6.8124 -0.0343 7.8001 -186.1180 -203.2257 -178.0188 13.6217 -6.9561 8.9206 3.0029 -14.1049 11.1020 13.6217 -6.9561 8.9206 213.0067 -161.3381 -23.2352 165.5478 -163.6525 40.1344 -7.9331 -70.5384 -19.5769 5.4803 -18023.4611 -5346.3393 -1309.5859 1430.5105 -90.4415 534.4294 -17.3479 473.2969 -100.6197 -4143.9828 -3276.9893 -1095.4422 54.0020 149.1412 53.5377 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 0 0 0 0 0 0 0 0 0 411.3051031999997 AuxInfo=1/0/N:14,15,30,28,29,21,22,17,18,23,26,19,25,13,27,24,20,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:51SFO1O1O1NN2N2NNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s6;s12;s12;s6s8s9;s13;s13;;s7s8s10;s17s19;s18s19;s19;s3s11s23;s11;s25;s1s26;s25;s27;s28s29;s14;s14;s14;s15;s15;s15;s17;s18;s21;s22;s23;s23;s9;s9;s10;s10;s11;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1867680 0.0761864 0.0578311 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= 319 319 319 319 319 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 25651 NPrTT= 130997 LenC2= 19973 LenP2D= 59740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.82D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 322 322 323 324 324 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1785.75764345063 -1785.94101729787 -0.183373847241 -1785.96776278175 -0.026745483882 -1783.58146981053 2.386292971223 -1786.42925508532 -2.847785274795 -1786.26085062678 0.168404458545 -1786.58383100370 -0.322980376918 -1786.64979866582 -0.065967662120 -1786.66173612880 -0.011937462979 -1786.66297409243 -0.001237963636 -1786.66308967315 -0.000115580718 -1786.66309917305 -0.000009499902 -1786.66311045918 -0.000011286130 -1786.66312292208 -0.000012462898 -1786.66311885988 0.000004062196 -1786.66312357301 -0.000004713127 -1786.66312372677 -0.000000153757 -1786.66312373002 -0.000000003247 -1786.66312373045 -0.000000000431 -1786.66312373050 -0.000000000055 -1786.66312373042 0.000000000084 -1786.66312373 21 1.781392138327e+03 -1.016721014437e+04 3.609288238905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 402653184 MDV= 402402323 LenX= 402402323 LenY= 402279382 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. 1.49456601e+00 -2.68020095e+00 -1.35129896e-02 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 16 9 8 8 8 7 7 7 7 7 7 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 1 0.011401814 -0.100043755 0.022362425 0.069574423 0.063640101 0.108627606 -0.034526683 -0.045448922 0.042298247 0.103170397 0.042488335 -0.165188741 -0.192854021 0.052037007 0.018044200 0.005436364 -0.002561694 -0.018968867 0.002629841 0.007493655 -0.002198030 0.000281370 0.006077903 -0.003237972 0.002206873 0.008230555 0.014095697 -0.001814692 -0.012371391 0.008617257 -0.005818147 0.003687563 0.003730959 0.011284017 -0.004729331 -0.003610660 0.016931358 0.007723096 0.002924881 -0.005391056 0.008634759 0.001757361 0.001781674 0.005667805 0.009912520 -0.000240011 0.004672080 0.002757017 0.004801709 0.006766236 -0.006278842 0.001570227 -0.000760497 0.007720516 -0.004934423 -0.003979965 -0.005702789 -0.007170614 -0.009962023 -0.002186114 -0.001136999 0.000417442 -0.004868485 -0.003052631 -0.002341078 0.006340297 0.002694763 -0.019942166 -0.007399513 0.025292238 0.041287414 -0.038057799 0.014463779 -0.006848862 -0.008624352 0.008577035 0.001947876 -0.005682733 0.009770468 -0.053041560 0.013219960 0.001042365 -0.016803756 0.005959494 -0.016900407 0.006326821 0.009903493 -0.005965082 0.002139184 0.002769608 0.003533846 -0.000532108 0.002249680 0.001504585 -0.000865469 -0.005048043 -0.004106019 -0.005259622 0.002490651 -0.001244429 0.003459323 0.001359744 -0.002849173 0.000398005 0.002589790 0.005047136 -0.001885361 -0.003295309 0.001721946 0.000940907 0.000244262 -0.000804708 -0.003491819 -0.003457394 -0.002308321 -0.001330064 -0.003841305 -0.001650831 -0.002164625 0.002271348 -0.005691538 0.007731450 0.001209309 0.000431709 0.004430765 0.002176191 0.002790568 0.007303354 -0.002904982 -0.009468549 -0.007159265 0.001745718 -0.005698884 0.007902610 0.003612724 0.004380611 -0.005334834 -0.007564884 0.001385042 -0.003082038 0.000781652 0.000343952 0.000866412 -0.000766724 0.000446678 0.006637096 -0.002826912 0.000232419 0.001390072 -0.000901618 -0.001101989 -0.000357621 0.000839462 0.192854021 0.028934524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1786.77580396187 -1786.77582557594 -0.000021614073 -1786.77582303221 0.000002543737 -1786.77582583427 -0.000002802059 -1786.77582583245 0.000000001817 -1786.77582587629 -0.000000043844 -1786.77582587832 -0.000000002033 -1786.77582587874 -0.000000000420 -1786.77582587867 0.000000000077 -1786.77582587878 -0.000000000112 -1786.77582588 10 1.779178848448e+03 -1.017654758316e+04 3.615840609137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 402653184 MDV= 402402323 LenX= 402402323 LenY= 402279382 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.341091 -24.257722 -18.811896 -18.811826 -18.767002 -14.073196 -14.038644 -14.026083 -13.995825 -13.974076 -13.953235 -10.037039 -10.017177 -9.999964 -9.993035 -9.981654 -9.978007 -9.974210 -9.961440 -9.955333 -9.949978 -9.948940 -9.941967 -9.940030 -9.938863 -9.937947 -9.936159 -9.935118 -9.883162 -9.880744 -7.931808 -5.951697 -5.950218 -5.948882 -1.060247 -0.997228 -0.982396 -0.933514 -0.930227 -0.898331 -0.867949 -0.845731 -0.828281 -0.809816 -0.788336 -0.779281 -0.748583 -0.737817 -0.719417 -0.708410 -0.687952 -0.668053 -0.662332 -0.622200 -0.615489 -0.597706 -0.594563 -0.582952 -0.564942 -0.559013 -0.542233 -0.530363 -0.523233 -0.501410 -0.494747 -0.489876 -0.476303 -0.469786 -0.466984 -0.457409 -0.456391 -0.453996 -0.438270 -0.430977 -0.428555 -0.424731 -0.421918 -0.413409 -0.409307 -0.404868 -0.400008 -0.392130 -0.388025 -0.386036 -0.369578 -0.362249 -0.359676 -0.356570 -0.353883 -0.349260 -0.338184 -0.334678 -0.328078 -0.327737 -0.321829 -0.321395 -0.313983 -0.311701 -0.307319 -0.302866 -0.288833 -0.282895 -0.276367 -0.274185 -0.269867 -0.260447 -0.250108 -0.235771 -0.231394 -0.219786 -0.201759 -0.181540 -0.171952 -0.153948 -0.107093 -0.089639 -0.078039 -0.070707 -0.064233 -0.033001 -0.025196 -0.016077 -0.000957 0.030237 0.049731 0.050697 0.053803 0.061308 0.064076 0.069049 0.081382 0.086315 0.089254 0.096589 0.105810 0.110726 0.115382 0.118619 0.122280 0.124927 0.127383 0.129058 0.132200 0.134492 0.137011 0.142342 0.148266 0.158790 0.166234 0.172336 0.173611 0.174412 0.178230 0.183576 0.187968 0.191152 0.200132 0.207316 0.209444 0.213369 0.215276 0.225764 0.234750 0.240370 0.246880 0.252334 0.254645 0.258506 0.262348 0.269521 0.270858 0.273443 0.282212 0.284585 0.290743 0.291010 0.301498 0.307139 0.311941 0.313818 0.317338 0.321460 0.322032 0.326883 0.334040 0.336091 0.338889 0.344498 0.346147 0.351642 0.357412 0.360578 0.366564 0.369633 0.372223 0.373824 0.379652 0.383432 0.387450 0.392332 0.398917 0.401786 0.405596 0.409836 0.418818 0.422959 0.429716 0.431356 0.438042 0.445050 0.447303 0.450375 0.462014 0.468979 0.483042 0.488381 0.491391 0.492292 0.501753 0.502784 0.516831 0.521539 0.533647 0.546175 0.553655 0.556643 0.566721 0.576702 0.581325 0.585425 0.586821 0.596438 0.604839 0.607466 0.612261 0.621802 0.625572 0.634801 0.648671 0.654319 0.667431 0.672516 0.680087 0.686436 0.703694 0.709908 0.716681 0.735915 0.742510 0.748319 0.752421 0.762979 0.774509 0.776151 0.779356 0.793270 0.814594 0.825104 0.826660 0.848545 0.856536 0.866058 0.872985 0.878029 0.890644 0.900293 0.902019 0.909153 0.914747 0.924099 0.933895 0.944444 0.949437 0.950864 0.956228 0.958639 0.969725 0.984696 0.990649 1.000104 1.009420 1.018724 1.020172 1.055716 1.061358 1.065267 1.085194 1.088367 1.091782 1.114655 1.132417 1.155989 1.163517 1.167339 1.178097 1.201199 1.224070 1.248183 1.270675 1.285669 1.309028 1.319679 1.337126 1.360474 1.365997 1.370875 1.399298 1.409407 1.416090 1.442175 1.484511 1.497981 1.523513 1.565484 1.674569 1.728272 4.974029 5.026144 5.064229 7.258813 22.247156 22.314101 22.413970 22.424585 22.468387 22.507975 22.519336 22.527363 22.551072 22.558339 22.602039 22.605382 22.638838 22.644467 22.656988 22.664988 22.685080 22.735946 22.759343 31.456355 31.479702 31.482642 31.563623 31.569508 31.591353 41.392333 41.400955 41.526133 52.851117 191.486573 121.098300 37.171945 29.117818 29.117833 29.117177 22.043942 22.045384 22.045759 22.046198 22.045958 22.046201 15.958159 15.958685 15.956877 15.952790 15.958525 15.962454 15.956364 15.953114 15.954639 15.955523 15.955008 15.954321 15.954807 15.954538 15.954666 15.954015 15.954173 15.955568 15.954932 18.407588 17.469240 17.476861 17.477258 3.337313 3.190708 2.447062 1.796147 2.882079 2.098358 1.887086 1.883066 1.621691 1.604047 1.907085 1.992896 1.794511 1.706627 1.725777 1.600784 1.625610 1.830882 2.351142 1.390603 1.677932 1.649544 1.753229 1.444998 1.607490 1.581419 1.966727 1.463128 1.344662 1.373119 1.540483 1.441038 2.022047 1.611188 1.874175 1.322719 1.762288 1.789704 1.422613 2.168456 1.332485 1.492412 1.335175 1.569225 1.543376 1.188416 1.223408 1.155397 1.859238 1.154014 1.639135 1.217403 1.472718 1.353588 1.330598 1.393633 1.135185 1.301493 1.909736 2.409775 2.506124 1.672261 1.342554 2.485495 1.247271 1.868527 2.176871 2.380011 2.432084 1.462913 1.418680 1.157651 1.898615 1.653106 2.242516 1.802514 1.803138 1.855011 1.790617 3.517499 2.492149 1.633982 1.549679 1.422238 2.275649 2.145417 1.967429 2.924037 3.010108 1.256699 1.608603 1.826159 1.488140 1.596524 1.793392 1.398378 1.399559 1.385809 1.651916 1.213923 1.349768 1.327996 1.417920 1.422757 1.480335 1.350612 1.234146 1.360875 1.395696 1.358906 1.287239 1.441456 1.598813 1.449237 1.622835 1.287936 1.686256 1.513187 1.510065 1.246076 1.305820 1.524056 1.586584 1.460662 1.392600 1.472321 1.603763 1.334473 1.681207 1.346145 1.598216 1.450165 1.326045 1.402055 1.431593 1.653285 1.468059 1.701109 1.525120 1.416792 1.544159 1.729691 1.682531 1.730995 1.674862 1.461151 2.020810 1.830131 1.927230 1.423640 1.871237 1.595142 2.019989 1.731837 1.806263 2.029007 1.851070 1.795599 1.638233 1.868659 2.118899 2.017417 2.100085 2.234803 1.891558 2.114561 2.408198 2.188908 1.919147 2.039137 2.040272 2.253757 2.091238 2.354331 1.666870 2.279586 2.292028 1.987302 2.224475 2.307146 2.760626 2.268648 2.401441 2.549771 2.828374 2.334497 2.577796 2.591611 2.280091 2.529086 2.105297 2.364189 2.473106 2.763858 2.633405 2.373642 2.351368 2.339836 2.867315 2.650796 2.330666 2.201855 2.133550 2.236151 2.566652 2.227569 2.232353 2.536900 2.056280 2.148977 2.535304 2.330024 2.205467 2.488483 2.354704 2.594647 2.456793 2.648901 2.513654 2.647161 2.618062 2.569674 2.527286 2.725314 2.639834 2.750488 2.772205 2.667317 2.666211 2.797022 2.950956 2.873329 3.057897 3.183499 3.270569 3.001276 2.864844 2.998129 3.072088 3.082188 3.013813 3.081825 2.901934 2.944147 2.970038 2.946142 2.917319 3.006727 3.054200 2.814295 2.985343 3.005769 2.731243 2.693281 2.705585 2.695548 2.636796 2.731145 2.629006 2.691746 2.718522 2.738675 2.791264 2.876115 2.827295 2.793670 2.957332 3.050525 3.355502 4.300504 3.513798 3.450771 4.049214 3.952287 3.433809 3.414940 3.090941 3.899469 4.033872 4.266997 5.077481 5.685189 13.792336 13.872366 13.882388 29.695355 57.408542 57.407353 57.399041 57.399351 57.399533 57.408473 57.407810 57.409268 57.411004 57.412701 57.399365 57.395174 57.380861 57.388600 57.393425 57.394170 57.398131 57.383836 57.383456 80.071380 80.073168 80.071860 80.072750 80.070045 80.070504 105.854562 105.854260 105.845062 135.458369 495.287046 1.779178848448D+03 PT23576.500S 2018-03-15T09:17:19.000+01:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74093 1.22755 0.97470 1.00629 1.18584 0.27783 1.80071 1.80067 1.79888 0.20699 0.20750 0.20762 0.76297 0.76898 0.73937 0.25080 0.44592 0.34980 1.13100 0.86130 1.01611 0.95643 1.34390 1.33057 1.26022 0.48517 0.49281 0.44902 1.13242 0.85925 0.97103 0.83621 1.17089 1.20313 1.04559 0.34255 0.34202 0.30540 1.13253 0.85900 0.96299 1.00652 1.13848 1.22925 1.04956 0.38960 0.44630 0.31663 1.13253 0.85899 0.96410 1.00587 0.98150 1.22151 1.21295 0.26735 0.43750 0.43982 1.15917 0.83102 0.80952 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74109 1.22730 0.97835 1.00459 1.17528 0.53205 1.79650 1.79812 1.79503 0.20750 0.20848 0.21004 0.71193 0.72030 0.65987 0.22724 0.43650 0.48716 1.13116 0.86131 1.02622 0.95770 1.38903 1.38938 1.06868 0.54462 0.54764 0.42951 1.13252 0.85919 0.97331 0.86444 1.13909 1.20635 1.03357 0.29101 0.37075 0.37758 1.13290 0.85880 0.98908 1.01253 0.85277 1.24586 1.15214 0.29198 0.48513 0.45957 1.13291 0.85880 0.98998 1.01209 0.98746 1.12637 1.13567 0.36287 0.41972 0.44832 1.15914 0.83104 0.80774 0.75776 0.96660 0.99155 1.12995 0.12110 0.20455 0.34032 1.15968 0.83044 0.87079 0.74774 0.94218 1.03912 0.96353 0.09247 0.24496 0.19283 1.15963 0.83048 0.87165 0.72795 1.06755 0.89284 1.00765 0.30286 -0.04702 0.35112 1.15905 0.83134 0.81955 0.73392 1.05600 0.95791 1.14457 0.31075 0.17208 0.44127 1.15906 0.83136 0.82062 0.72594 1.05405 0.97212 1.12840 0.30840 0.18821 0.42421 1.15913 0.83109 0.82298 0.75556 0.98986 0.99193 1.14290 0.19365 0.12719 0.45050 1.17459 0.81388 0.74926 0.48814 0.90963 0.72023 0.84252 0.04582 0.06063 0.00750 1.17438 0.81401 0.75701 0.39878 0.82028 0.81034 0.93774 0.05491 0.03253 -0.13201 1.17423 0.81420 0.72698 0.69932 0.85537 0.93091 0.93102 0.12952 0.22226 0.23621 1.17427 0.81423 0.72846 0.68126 0.91500 0.92553 0.86367 0.21205 0.22388 0.13610 1.17443 0.81434 0.78270 0.17366 0.84334 0.88021 0.80579 0.17398 -0.03076 0.17222 1.17440 0.81399 0.75327 0.54876 0.83795 0.84484 0.92793 0.13463 0.17598 0.13608 1.17439 0.81397 0.75226 0.54632 0.85109 0.82979 0.93293 0.15205 0.13850 0.16331 1.17437 0.81395 0.74936 0.42979 0.84757 0.83042 0.91295 0.02135 0.06398 -0.23488 1.17443 0.81436 0.78138 0.24240 0.85084 0.85074 0.83044 0.16536 0.15160 0.15528 1.17439 0.81402 0.75064 0.55966 0.84693 0.83345 0.93047 0.15838 0.15923 0.14444 1.17439 0.81402 0.74939 0.56140 0.84629 0.84082 0.92633 0.16329 0.19203 0.12076 1.17421 0.81411 0.72058 0.72916 0.84476 0.90584 0.95293 0.06508 0.17368 0.28092 1.17459 0.81410 0.79328 0.27009 0.90566 0.82767 0.73070 0.03166 0.09145 0.16677 1.17440 0.81409 0.76780 0.30206 0.87894 0.88337 0.80771 -0.17487 -0.14212 0.17311 1.17429 0.81401 0.74477 0.59691 0.94837 0.89569 0.79674 0.21576 0.05140 0.21612 1.17445 0.81385 0.75510 0.59332 0.95589 0.76718 0.85280 -0.05176 -0.04774 0.23555 1.17437 0.81406 0.75609 0.56340 0.88846 0.96853 0.75931 0.03191 0.17019 0.21690 1.17436 0.81409 0.75395 0.55317 0.92003 0.92454 0.77535 0.06263 0.07317 0.20360 1.17442 0.81409 0.75815 0.53959 0.95117 0.89518 0.75513 0.12409 -0.04561 0.21857 0.50723 0.23671 0.50938 0.25662 0.51368 0.27980 0.50732 0.25254 0.51326 0.29232 0.51004 0.25367 0.51201 0.22232 0.51396 0.23172 0.51434 0.24119 0.51455 0.23740 0.50566 0.23533 0.50584 0.23365 0.48660 0.17589 0.48986 0.17363 0.49059 0.18898 0.49029 0.18723 0.48743 0.15896 0.50467 0.20718 0.50237 0.17573 0.50620 0.20510 0.51242 0.23883 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 43 44 45 46 47 48 49 50 51 S F O O O N N N N N N 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 H 1.082673 -0.345262 -0.247804 -0.480759 -0.474178 -0.309760 -0.083735 -0.164723 -0.626420 -0.612375 -0.464792 0.187804 0.332026 -0.720036 -0.674454 0.210091 -0.347818 -0.354616 0.391140 -0.016838 -0.371627 -0.388709 -0.661284 0.194029 0.515511 -0.454058 -0.048636 -0.343220 -0.254900 -0.184774 0.256059 0.234000 0.206518 0.240135 0.194415 0.236292 0.265669 0.254313 0.244472 0.248046 0.259011 0.260509 0.337516 0.336509 0.320433 0.322478 0.353613 0.288152 0.321898 0.288704 0.248759 0.00000 1.15653393e+00 -2.68665377e+00 -9.65346570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9396 -6.8288 -2.4537 7.8291 -176.3648 -204.1453 -184.0331 3.0504 0.0099 -10.6593 11.8163 -15.9642 4.1479 3.0504 0.0099 -10.6593 -92.7370 -153.9976 -120.7686 158.5628 -96.2452 -110.5655 41.4023 -67.4121 -64.4654 24.9248 -14578.2183 -6154.9919 -1460.8259 261.7781 394.4531 185.9433 -761.5591 863.6702 -616.0634 -3737.0178 -2897.2608 -1205.5288 -427.5903 175.8606 45.4633 0 -1786.7758259 3.506E-9 1.495E-5 8.7851229,-11.8690031,3.0838802,2.2678824,0.007375,-7.9249287 C01 [X(C19H21F1N6O3S1)] 1.1565339 -2.6866538 -0.9653466 @ -0.000023824 -0.000006160 -0.000008863 -0.000000648 0.000000098 -0.000012499 -0.000018606 0.000005607 0.000000982 -0.000023042 -0.000001985 0.000003849 0.000043958 -0.000027406 0.000010363 -0.000044387 -0.000023834 0.000032863 0.000002296 0.000049985 -0.000019713 -0.000011854 -0.000006073 -0.000001333 0.000007405 -0.000012505 0.000025147 -0.000012223 0.000009079 -0.000017772 -0.000026763 0.000020222 0.000018204 0.000003405 -0.000047953 0.000018009 0.000036686 0.000037587 -0.000001837 -0.000011935 0.000005059 0.000002882 0.000004749 -0.000006035 -0.000003278 0.000021845 0.000009334 -0.000039461 -0.000010282 -0.000022646 -0.000001427 -0.000014122 -0.000003541 -0.000005516 -0.000007166 0.000008032 0.000000030 0.000018356 -0.000007690 0.000007860 0.000006525 -0.000002212 0.000004823 0.000006979 0.000010335 0.000002351 0.000016662 -0.000029948 -0.000010273 -0.000000390 0.000004099 -0.000005701 0.000027723 -0.000006967 -0.000010432 -0.000027510 -0.000007444 -0.000011084 0.000028739 0.000058240 0.000018598 0.000003931 -0.000002827 0.000012414 -0.000010785 -0.000032881 -0.000005571 0.000005036 0.000016481 0.000005612 0.000007839 -0.000001743 -0.000004760 -0.000001857 -0.000003895 0.000002284 0.000000979 0.000003564 -0.000002767 -0.000001164 -0.000000671 -0.000004080 0.000001403 -0.000004599 -0.000006485 -0.000004913 0.000000257 0.000001954 -0.000001881 0.000001598 -0.000003120 0.000001058 0.000001553 0.000002288 -0.000000283 0.000001512 0.000000041 0.000000853 0.000000546 -0.000000038 0.000004776 0.000006608 0.000005565 -0.000002188 0.000007670 -0.000002162 -0.000008000 0.000004445 -0.000000416 -0.000002229 0.000013298 -0.000010815 0.000006065 -0.000008202 0.000001347 -0.000001613 -0.000002516 0.000006159 0.000008958 -0.000003119 0.000005409 0.000003120 0.000001546 -0.000000046 -0.000002762 -0.000004600 -0.000003294 0.000001608 0.000002081 0.000002142 -0.000000529 -0.000001380 0.000001570 411.3051031999997 AuxInfo=1/0/N:14,15,30,28,29,21,22,17,18,23,26,19,25,13,27,24,20,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:51SFO1O1O1NN2N2NNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s6;s12;s12;s6s8s9;s13;s13;;s7s8s10;s17s19;s18s19;s19;s3s11s23;s11;s25;s1s26;s25;s27;s28s29;s14;s14;s14;s15;s15;s15;s17;s18;s21;s22;s23;s23;s9;s9;s10;s10;s11;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271925 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H21FN6O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 411.3051031999997 0 1 AuxInfo=1/0/N:14,15,30,28,29,21,22,17,18,23,26,19,25,13,27,24,20,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:51SFO1O1O1NN2N2NNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s6;s12;s12;s6s8s9;s13;s13;;s7s8s10;s17s19;s18s19;s19;s3s11s23;s11;s25;s1s26;s25;s27;s28s29;s14;s14;s14;s15;s15;s15;s17;s18;s21;s22;s23;s23;s9;s9;s10;s10;s11;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14750.inp" -scrdir="/scratch/" chk=000271925-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 000271925 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 32 19 16 16 16 14 14 14 14 14 14 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 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 2 2 2 2 2 2 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 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 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| 0.000216 0.000044 0.107328 0.023479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238630e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2994.7523430857 350 816 350 113 113 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 51 51 51 1.00e+00 60 F C19H21FN6O3S 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 0 0 0 0 0 0 0 0 0 411.3051031999997 AuxInfo=1/0/N:14,15,30,28,29,21,22,17,18,23,26,19,25,13,27,24,20,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,25.2,27.1,28.1,29.1/rA:51SFO1O1O1NN2N2NNNCC3CCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s6;s12;s12;s6s8s9;s13;s13;;s7s8s10;s17s19;s18s19;s19;s3s11s23;s11;s25;s1s26;s25;s27;s28s29;s14;s14;s14;s15;s15;s15;s17;s18;s21;s22;s23;s23;s9;s9;s10;s10;s11;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1867680 0.0761864 0.0578311 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= 25651 NPrTT= 130997 LenC2= 19973 LenP2D= 59740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.82D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 322 322 322 323 323 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1785.82083335986 -1785.87435075980 -0.053517399939 -1772.44656950847 13.427781251336 -1785.61322317819 -13.166653669726 -1781.00811171644 4.605111461750 -1786.56294777973 -5.554836063287 -1785.57406657271 0.988881207022 -1786.26773804249 -0.693671469783 -1786.58712480603 -0.319386763535 -1786.73013561486 -0.143010808831 -1786.77185710696 -0.041721492106 -1786.77492736196 -0.003070254997 -1786.77563889926 -0.000711537299 -1786.77570175751 -0.000062858250 -1786.77571573907 -0.000013981565 -1786.77580163165 -0.000085892576 -1786.77578438716 0.000017244488 -1786.77580553458 -0.000021147422 -1786.77580524083 0.000000293755 -1786.77581795799 -0.000012717160 -1786.77582070707 -0.000002749079 -1786.77582087225 -0.000000165186 -1786.77582087854 -0.000000006292 -1786.77582087901 -0.000000000462 -1786.77582087907 -0.000000000064 -1786.77582087907 -0.000000000004 -1786.77582088 26 1.779178830682e+03 -1.017654754486e+04 3.615840550211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 402653184 MDV= 402401747 LenX= 402401747 LenY= 402278806 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652320 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 8.91D+02 1.33D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 6.09D+02 6.58D+00. 153 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 2.23D+00 4.11D-01. 153 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.67D-03 1.07D-02. 126 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 5.58D-07 5.59D-05. 20 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 5.48D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 8.70D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 761 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.210 38.348 348.830 12.783 5.275 191.444 700.918 85.735 683.506 27.700 19.405 407.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12783.100S 2018-03-15T10:10:53.000+01:00 -88.34109 -24.25772 -18.81189 -18.81183 -18.76700 -14.07319 -14.03864 -14.02609 -13.99583 -13.97409 -13.95324 -10.03703 -10.01719 -9.99996 -9.99303 -9.98166 -9.97801 -9.97422 -9.96143 -9.95533 -9.94998 -9.94895 -9.94197 -9.94003 -9.93888 -9.93795 -9.93617 -9.93512 -9.88316 -9.88074 -7.93181 -5.95169 -5.95022 -5.94888 -1.06025 -0.99723 -0.98239 -0.93352 -0.93023 -0.89833 -0.86795 -0.84573 -0.82828 -0.80982 -0.78834 -0.77928 -0.74858 -0.73782 -0.71941 -0.70841 -0.68795 -0.66805 -0.66233 -0.62220 -0.61549 -0.59770 -0.59456 -0.58295 -0.56494 -0.55901 -0.54223 -0.53036 -0.52324 -0.50141 -0.49475 -0.48987 -0.47630 -0.46979 -0.46698 -0.45741 -0.45639 -0.45399 -0.43827 -0.43098 -0.42855 -0.42473 -0.42192 -0.41341 -0.40931 -0.40487 -0.40001 -0.39213 -0.38802 -0.38604 -0.36957 -0.36226 -0.35967 -0.35657 -0.35388 -0.34926 -0.33819 -0.33468 -0.32808 -0.32774 -0.32183 -0.32139 -0.31398 -0.31170 -0.30732 -0.30286 -0.28883 -0.28289 -0.27637 -0.27418 -0.26987 -0.26045 -0.25011 -0.23577 -0.23139 -0.21979 -0.20176 -0.18154 -0.17195 -0.15395 -0.10709 -0.08964 -0.07805 -0.07071 -0.06423 -0.03300 -0.02519 -0.01607 -0.00096 0.03023 0.04973 0.05069 0.05380 0.06130 0.06408 0.06905 0.08138 0.08632 0.08925 0.09659 0.10581 0.11074 0.11538 0.11863 0.12228 0.12493 0.12739 0.12906 0.13220 0.13449 0.13701 0.14234 0.14826 0.15881 0.16625 0.17234 0.17361 0.17442 0.17824 0.18358 0.18797 0.19115 0.20013 0.20733 0.20945 0.21336 0.21529 0.22581 0.23475 0.24034 0.24687 0.25233 0.25466 0.25851 0.26229 0.26951 0.27087 0.27343 0.28221 0.28460 0.29073 0.29101 0.30147 0.30714 0.31196 0.31379 0.31733 0.32147 0.32204 0.32690 0.33404 0.33608 0.33887 0.34450 0.34616 0.35163 0.35743 0.36059 0.36657 0.36964 0.37220 0.37384 0.37962 0.38342 0.38746 0.39233 0.39892 0.40178 0.40559 0.40985 0.41882 0.42296 0.42969 0.43137 0.43807 0.44504 0.44731 0.45038 0.46201 0.46894 0.48305 0.48836 0.49133 0.49229 0.50175 0.50273 0.51680 0.52152 0.53368 0.54616 0.55364 0.55662 0.56673 0.57671 0.58133 0.58542 0.58684 0.59645 0.60485 0.60747 0.61229 0.62180 0.62557 0.63482 0.64866 0.65433 0.66744 0.67252 0.68008 0.68644 0.70369 0.70992 0.71669 0.73593 0.74253 0.74833 0.75244 0.76299 0.77453 0.77616 0.77937 0.79330 0.81461 0.82511 0.82667 0.84857 0.85655 0.86605 0.87300 0.87803 0.89065 0.90029 0.90202 0.90916 0.91475 0.92409 0.93389 0.94444 0.94945 0.95087 0.95622 0.95864 0.96971 0.98471 0.99066 1.00009 1.00942 1.01874 1.02017 1.05573 1.06137 1.06527 1.08521 1.08837 1.09178 1.11465 1.13241 1.15599 1.16354 1.16732 1.17808 1.20118 1.22407 1.24817 1.27067 1.28567 1.30902 1.31968 1.33713 1.36047 1.36602 1.37090 1.39930 1.40941 1.41611 1.44217 1.48452 1.49796 1.52343 1.56546 1.67460 1.72827 4.97407 5.02612 5.06427 7.25884 22.24716 22.31409 22.41397 22.42458 22.46838 22.50798 22.51933 22.52736 22.55106 22.55834 22.60203 22.60538 22.63884 22.64446 22.65699 22.66499 22.68507 22.73595 22.75933 31.45635 31.47970 31.48265 31.56363 31.56950 31.59135 41.39233 41.40096 41.52614 52.85112 191.48658 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 43 44 45 46 47 48 49 50 51 S F O O O N N N N N N 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 H 1.082604 -0.345258 -0.247923 -0.480738 -0.474182 -0.309708 -0.083625 -0.164581 -0.626374 -0.612395 -0.464988 0.187837 0.331799 -0.720054 -0.674307 0.209854 -0.347621 -0.354505 0.391024 -0.016907 -0.371517 -0.388707 -0.661294 0.194360 0.515534 -0.454088 -0.048639 -0.343246 -0.254861 -0.184788 0.256039 0.233968 0.206495 0.240118 0.194373 0.236266 0.265586 0.254275 0.244449 0.248080 0.258992 0.260496 0.337518 0.336530 0.320422 0.322476 0.353671 0.288158 0.321920 0.288703 0.248757 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 23 24 25 26 27 28 29 30 S F O O O N N N N N N C C C C C C C C C C C C C C C C C C C 1.082604 -0.345258 -0.247923 -0.480738 -0.474182 -0.309708 -0.083625 -0.164581 0.047674 0.030503 -0.111317 0.187837 0.331799 -0.023552 -0.003550 0.209854 -0.082035 -0.100229 0.391024 -0.016907 -0.127068 -0.140627 -0.141806 0.194360 0.515534 -0.165930 -0.048639 -0.021326 0.033842 0.063968 0.00000 -1.25304072e+00 2.80755527e+00 -1.87214324e-01 3.75210223e+02 3.83476490e+01 3.48830063e+02 1.27827218e+01 5.27450187e+00 1.91443973e+02 -6.0141 -2.5198 -0.0011 -0.0010 -0.0007 3.3409 6.9834 9.8745 11.7455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8377 9.6352 11.6288 23.8039 32.0908 46.3215 52.3800 54.5976 75.1158 89.7398 103.0438 106.6019 128.7724 154.8194 176.0023 190.3510 195.6808 215.7781 219.2620 227.8257 245.0385 250.7472 253.7148 261.6784 302.3227 305.1169 311.7263 315.8823 318.8431 325.5259 360.6416 383.8051 387.3291 391.6046 411.6377 418.9675 429.7410 432.8492 442.5387 467.8985 488.7646 504.2992 517.7616 521.3242 530.0136 533.2404 548.2771 560.4062 573.2844 587.4656 611.7091 635.9210 640.5371 662.9313 681.1809 683.4434 690.7472 708.8499 723.7651 745.8093 799.0942 805.2898 813.5732 835.8680 849.1761 853.2031 864.7319 873.7807 887.9323 910.7133 918.6635 931.3530 931.9610 933.3151 946.7436 963.2465 970.8645 977.9086 987.9585 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