Gaussian 09 GINC-KIMIK2020 CBGUSER 000234799 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s2;s1s3;s4;s5;s6;s7;s10s12;s11s13;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16227.inp" -scrdir="/scratch/" chk=000234799.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 000234799 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 14 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 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 8 9 42 4 6 8 18 5 7 9 19 10 16 20 11 17 21 12 22 23 13 24 25 26 27 28 29 14 30 31 15 32 33 14 34 35 15 36 37 38 39 40 41 43 44 45 46 47 48 1.4964 1.496 1.0275 1.5528 1.542 1.547 1.1161 1.5516 1.5418 1.5463 1.1185 1.5441 1.5345 1.1168 1.5441 1.5336 1.118 1.5323 1.1082 1.1062 1.5329 1.1056 1.1082 1.1135 1.1119 1.1138 1.1122 1.5333 1.1055 1.1065 1.5335 1.1054 1.1063 1.5342 1.1066 1.1057 1.5343 1.1066 1.1058 1.1068 1.1056 1.107 1.1056 1.0952 1.0966 1.0951 1.0953 1.095 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 8 8 9 4 4 4 6 6 8 5 5 5 7 7 9 2 2 2 10 10 16 3 3 3 11 11 17 2 2 2 12 12 22 3 3 3 13 13 24 1 1 1 2 2 26 1 1 1 3 3 28 4 4 4 14 14 30 5 5 5 15 15 32 6 6 6 14 14 34 7 7 7 15 15 36 10 10 10 12 12 38 11 11 11 13 13 40 4 4 4 43 43 44 5 5 5 46 46 47 1 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 42 42 6 8 18 8 18 18 7 9 19 9 19 19 10 16 20 16 20 20 11 17 21 17 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 26 27 26 27 27 3 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 111.3873 109.5355 109.5042 110.3513 110.7945 108.2209 109.795 108.5751 109.0492 110.3467 112.9268 107.9241 110.3534 108.2488 106.8457 110.2184 111.7484 108.3392 109.3407 108.4565 108.6617 109.9936 111.8279 108.4464 109.6776 108.2281 108.5791 111.7502 109.3007 109.9141 110.2917 109.9476 105.444 111.6009 109.7441 109.7892 110.1255 110.0987 105.293 110.15 112.8293 107.6601 109.7605 109.9752 106.3582 112.4089 106.7666 112.9717 109.0419 109.1636 106.2129 111.762 109.6446 109.7859 109.8402 109.6682 105.9746 111.5304 109.7346 109.845 109.8301 109.7872 105.9611 110.856 109.9649 109.8959 109.9056 110.0907 106.0153 110.9993 109.9836 109.8435 109.847 110.0083 106.0399 110.8844 109.9282 109.9323 109.8009 110.1086 106.0744 111.0124 109.8846 109.9335 109.745 110.07 106.0763 111.7557 111.4633 111.2284 107.3654 107.4343 107.3614 111.7693 111.6176 111.2267 107.5041 107.2991 107.1782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 9 9 9 42 42 42 8 8 8 42 42 42 6 6 6 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 6 6 6 18 18 18 7 7 7 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 7 7 7 19 19 19 2 2 2 16 16 16 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 17 17 17 21 21 21 3 3 3 11 11 11 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 26 27 2 26 27 3 28 29 3 28 29 10 16 20 10 16 20 10 16 20 12 22 23 12 22 23 12 22 23 1 26 27 1 26 27 1 26 27 11 17 21 11 17 21 11 17 21 13 24 25 13 24 25 13 24 25 1 28 29 1 28 29 1 28 29 14 30 31 14 30 31 14 30 31 43 44 45 43 44 45 43 44 45 15 32 33 15 32 33 15 32 33 46 47 48 46 47 48 46 47 48 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 10 38 39 10 38 39 10 38 39 11 40 41 11 40 41 11 40 41 -172.8547 -49.8159 67.2308 -51.5607 71.4782 -171.4751 163.506 -76.9683 39.4187 42.1937 161.7193 -81.8936 55.5161 177.3125 -63.0065 177.3348 -60.8688 58.8122 -63.1561 58.6403 178.3213 -56.3696 -178.7364 65.9881 -178.7773 58.8559 -56.4195 62.0861 -60.2807 -175.5561 170.9912 46.1739 -70.5055 -66.8645 168.3181 51.6387 51.9806 -72.8367 170.4838 56.3232 178.4456 -61.8575 -179.647 -57.5245 62.1724 -61.774 60.3484 -179.9546 -56.5986 -178.9625 65.7627 177.9005 55.5366 -59.7382 61.2991 -61.0648 -176.3396 -63.5352 178.2732 62.6376 60.491 -57.7006 -173.3362 177.9618 59.7702 -55.8654 -56.1937 -178.2347 65.7272 -179.4064 58.5526 -57.4854 62.257 -59.784 -175.8221 -61.5372 58.6088 178.3906 60.7633 -179.0907 -59.3088 178.9719 -60.8821 58.8997 -56.7754 -178.7106 65.1818 179.8356 57.9003 -58.2072 61.54 -60.3953 -176.5029 -57.4402 62.9995 -177.3483 64.8632 -174.6971 -55.045 -177.0591 -56.6194 63.0327 56.4715 -65.2669 178.3966 178.2693 56.5308 -59.8056 -65.867 172.3945 56.0581 56.0532 -65.7192 177.9341 178.1979 56.4255 -59.9211 -66.1303 172.0974 55.7507 56.3857 -65.2151 178.3768 178.3143 56.7135 -59.6946 -65.6029 172.7963 56.3882 56.4398 -65.146 178.4684 178.3199 56.7341 -59.6515 -65.5507 172.8635 56.4779 -55.84 65.8355 -177.728 65.9332 -172.3913 -55.9548 -177.651 -55.9756 60.4609 -55.4803 66.1872 -177.4293 66.3719 -171.9607 -55.5772 -177.265 -55.5976 60.7859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 13530 NPrTT= 66153 LenC2= 12038 LenP2D= 37982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.47D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00257 0.00323 0.00350 0.00392 0.00454 0.00468 0.00473 0.00491 0.00580 0.00583 0.00901 0.01763 0.01807 0.01835 0.01861 0.02157 0.03339 0.03476 0.03507 0.03584 0.03644 0.03698 0.04021 0.04084 0.04245 0.04285 0.04515 0.04578 0.04650 0.04760 0.04770 0.04787 0.04794 0.04849 0.04894 0.04996 0.05309 0.05343 0.05388 0.05420 0.05496 0.05513 0.05547 0.05557 0.05581 0.05615 0.05955 0.06010 0.06783 0.06811 0.07989 0.08008 0.08023 0.08073 0.08233 0.08240 0.08257 0.08365 0.08638 0.08687 0.09102 0.09302 0.09850 0.10187 0.11515 0.12029 0.12034 0.12488 0.13166 0.13614 0.13881 0.15179 0.15410 0.15912 0.15972 0.15994 0.16006 0.16020 0.16199 0.16680 0.17077 0.18557 0.18745 0.20064 0.20154 0.21934 0.22322 0.23440 0.26650 0.26884 0.27095 0.27228 0.27440 0.27762 0.28034 0.28440 0.28615 0.28764 0.28828 0.28839 0.28863 0.29024 0.30053 0.30891 0.31638 0.31761 0.31895 0.31995 0.32019 0.32323 0.32350 0.32440 0.32673 0.32791 0.32861 0.32933 0.32951 0.32958 0.32966 0.32983 0.32991 0.33013 0.33057 0.33060 0.33064 0.33074 0.33082 0.33090 0.33166 0.33668 0.34091 0.34192 0.34197 0.34224 0.34243 0.34489 0.43393 RFO step: Lambda=-3.69443120D-07. 1 2 3 0.00182152 0.00000139 0.00000000 0.00000061 0.00000011 0.00000011 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 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 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1.93712 1.93397 1.97709 1.86293 1.92195 1.88370 1.88018 1.93468 1.98069 1.86220 1.94378 1.88221 1.85391 1.92203 1.97927 1.87596 1.91138 1.87964 1.89247 1.92276 1.97215 1.88344 1.92662 1.85965 1.89503 1.96289 1.89969 1.89001 1.94490 1.90224 1.86054 1.96007 1.90500 1.89640 1.92008 1.92208 1.85718 1.94007 1.94831 1.88269 1.92510 1.90402 1.86097 1.96656 1.87789 1.95845 1.89375 1.91002 1.85227 1.97494 1.90554 1.89234 1.92322 1.90384 1.86020 1.96099 1.90896 1.89758 1.92395 1.90790 1.86162 1.93164 1.91088 1.92293 1.90703 1.92659 1.86344 1.94027 1.90914 1.92126 1.90199 1.92575 1.86368 1.93411 1.90780 1.92105 1.90395 1.93068 1.86477 1.93450 1.90706 1.92340 1.90651 1.92611 1.86480 1.93101 1.96713 1.92787 1.88221 1.87690 1.87538 1.93270 1.96245 1.92979 1.87894 1.87870 1.87809 3.08548 -1.04015 0.99881 -1.00354 1.15401 -3.09022 3.12687 -1.06959 0.96154 0.94072 3.02744 -1.22462 0.93783 3.08650 -1.10514 3.10796 -1.02655 1.06499 -1.10889 1.03979 3.13133 -0.97640 -3.14035 1.12672 3.10557 0.94163 -1.07449 1.05754 -1.10641 -3.12253 2.98619 0.81544 -1.22309 -1.12034 2.99210 0.95356 0.92987 -1.24087 3.00378 0.95327 3.11726 -1.07048 -3.12729 -0.96330 1.13214 -1.09162 1.07237 -3.11537 -0.96173 -3.09584 1.16890 3.09845 0.96434 -1.05410 1.07085 -1.06326 -3.08170 -1.03785 -3.11536 1.15397 1.15995 -0.91755 -2.93141 -3.07837 1.12731 -0.88655 -0.95257 -3.10124 1.16184 -3.14047 0.99405 -1.02606 1.08811 -1.06055 -3.08066 -0.95087 1.15808 -3.02712 1.20365 -2.97058 -0.87261 -3.03298 -0.92403 1.17395 -0.97692 -3.11940 1.13724 3.11615 0.97366 -1.05288 1.06172 -1.08076 -3.10731 -1.00948 1.09327 -3.09028 1.15239 -3.02804 -0.92841 -3.09827 -0.99552 1.10411 0.98165 -1.12154 3.11732 3.12030 1.01712 -1.02721 -1.11442 3.06558 1.02125 0.96112 -1.14013 3.10043 3.08666 0.98541 -1.05721 -1.15485 3.02708 0.98446 0.96550 -1.13343 3.10674 3.10437 1.00544 -1.03758 -1.14240 3.04185 0.99884 0.97976 -1.12212 3.11709 3.11378 1.01190 -1.03208 -1.12846 3.05285 1.00886 -0.95674 1.14447 -3.09238 1.14874 -3.03323 -0.98690 -3.09028 -0.98906 1.05727 -0.95531 1.14689 -3.09105 1.15017 -3.03082 -0.98558 -3.09202 -0.98983 1.05541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000024 0.008928 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.048262e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 8 9 42 4 6 8 18 5 7 9 19 10 16 20 11 17 21 12 22 23 13 24 25 26 27 28 29 14 30 31 15 32 33 14 34 35 15 36 37 38 39 40 41 43 44 45 46 47 48 1.4824 1.4807 1.0308 1.5606 1.5522 1.5485 1.1164 1.5617 1.5527 1.5501 1.1142 1.5548 1.5481 1.1134 1.5531 1.5461 1.1136 1.5434 1.1052 1.1118 1.5458 1.1085 1.1077 1.1175 1.1098 1.1091 1.1202 1.5453 1.1084 1.1115 1.5451 1.1086 1.1113 1.5457 1.1102 1.1077 1.5459 1.1104 1.1077 1.11 1.1078 1.1099 1.1077 1.108 1.1042 1.1065 1.1073 1.1051 1.1065 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 8 8 9 4 4 4 6 6 8 5 5 5 7 7 9 2 2 2 10 10 16 3 3 3 11 11 17 2 2 2 12 12 22 3 3 3 13 13 24 1 1 1 2 2 26 1 1 1 3 3 28 4 4 4 14 14 30 5 5 5 15 15 32 6 6 6 14 14 34 7 7 7 15 15 36 10 10 10 12 12 38 11 11 11 13 13 40 4 4 4 43 43 44 5 5 5 46 46 47 1 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 42 42 6 8 18 8 18 18 7 9 19 9 19 19 10 16 20 16 20 20 11 17 21 17 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 26 27 26 27 27 3 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 43 44 45 44 45 45 46 47 48 47 48 48 114.2856 110.1082 110.9963 110.8098 113.2768 106.7325 110.1354 107.9219 107.7213 110.8438 113.4722 106.6893 111.3868 107.837 106.2355 110.1282 113.4206 107.4756 109.5177 107.6799 108.4286 110.174 112.9942 107.8951 110.4001 106.5547 108.5713 112.4775 108.8493 108.2851 111.4322 108.9891 106.5908 112.2976 109.1562 108.6589 110.0102 110.1268 106.4063 111.1987 111.6382 107.8524 110.2918 109.0863 106.6055 112.6894 107.6064 112.2047 108.5267 109.4073 106.1148 113.1677 109.1755 108.4222 110.1932 109.0802 106.5742 112.3688 109.3824 108.7209 110.2291 109.306 106.6585 110.68 109.4842 110.1778 109.251 110.3956 106.7642 111.1744 109.3801 110.085 108.9736 110.3346 106.7819 110.8194 109.3082 110.0729 109.0823 110.6222 106.8394 110.8465 109.2645 110.216 109.2231 110.3504 106.8452 110.6389 112.7186 110.4687 107.8349 107.5323 107.4438 110.7383 112.451 110.5646 107.6509 107.6393 107.6041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 9 9 9 42 42 42 8 8 8 42 42 42 6 6 6 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 6 6 6 18 18 18 7 7 7 9 9 9 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 7 7 7 19 19 19 2 2 2 16 16 16 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 17 17 17 21 21 21 3 3 3 11 11 11 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 26 27 2 26 27 3 28 29 3 28 29 10 16 20 10 16 20 10 16 20 12 22 23 12 22 23 12 22 23 1 26 27 1 26 27 1 26 27 11 17 21 11 17 21 11 17 21 13 24 25 13 24 25 13 24 25 1 28 29 1 28 29 1 28 29 14 30 31 14 30 31 14 30 31 43 44 45 43 44 45 43 44 45 15 32 33 15 32 33 15 32 33 46 47 48 46 47 48 46 47 48 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 10 38 39 10 38 39 10 38 39 11 40 41 11 40 41 11 40 176.8162 -59.5397 57.2531 -57.4652 66.1789 -177.0284 179.0796 -61.3164 55.0471 53.8281 173.4321 -70.2044 53.7117 176.8414 -63.3206 178.0718 -58.7986 61.0395 -63.547 59.5827 179.4207 -55.9297 -179.9234 64.5733 177.9402 53.9465 -61.5568 60.5973 -63.3963 -178.8997 171.0966 46.6884 -70.0778 -64.1776 171.4142 54.648 53.2897 -71.1185 172.1153 54.6156 178.6246 -61.3367 -179.1756 -55.1666 64.8721 -62.5345 61.4744 -178.4868 -55.1258 -177.4002 66.9484 177.5141 55.2396 -60.4118 61.3182 -60.9562 -176.6076 -59.423 -178.4929 66.1392 66.4978 -52.5721 -167.94 -176.3299 64.6002 -50.7677 -54.558 -177.6742 66.594 -179.942 56.9418 -58.79 62.3472 -60.769 -176.5008 -54.4682 66.3629 -173.4273 68.9966 -170.1724 -49.9626 -173.7619 -52.9309 67.2789 -55.9375 -178.6999 65.1904 178.5657 55.8032 -60.3064 60.853 -61.9094 -178.0191 -57.8579 62.6242 -177.0752 66.0269 -173.491 -53.1904 -177.5084 -57.0263 63.2744 56.2333 -64.2558 178.6161 178.7831 58.294 -58.834 -63.8633 175.6476 58.5195 55.0871 -65.3024 177.664 176.8759 56.4864 -60.5472 -66.1489 173.4616 56.428 55.2995 -64.9543 177.9917 177.8516 57.5977 -59.4563 -65.4802 174.266 57.212 56.0904 -64.327 178.5547 178.3746 57.9573 -59.161 -64.7014 174.8813 57.763 -54.798 65.5903 -177.1708 65.8299 -173.7818 -56.5428 -177.0536 -56.6653 60.5736 -54.7193 65.7226 -177.1054 65.91 -173.648 -56.476 -177.152 -56.7101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s2;s1s3;s4;s5;s6;s7;s10s12;s11s13;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.495455 0.000000 2.528409 4.989613 0.000000 3.865357 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1.545124 7.966523 1.545882 9.339110 0.000000 4.416757 2.598580 6.762905 1.548071 6.956087 3.959538 7.509186 3.117682 5.402634 2.534186 8.481966 4.442880 8.936296 3.933859 9.084048 0.000000 3.621426 5.676824 2.591524 6.861124 1.546136 6.471367 3.955930 4.683104 3.079147 7.983506 2.544976 7.645968 4.445404 8.561489 3.932518 6.709045 0.000000 2.676084 1.116364 5.059438 2.164480 5.066690 2.173053 5.488819 2.167146 4.094041 2.779514 6.444833 2.802542 6.777249 3.358874 6.785231 2.803534 5.302590 0.000000 3.441745 5.927945 1.114226 7.217401 2.163314 6.274190 2.170777 4.631475 2.147086 8.476849 2.769971 7.692087 2.804881 8.719571 3.354048 7.468559 2.809382 6.029796 0.000000 4.222950 2.172294 6.647339 1.113425 7.234084 2.799015 7.013716 2.823638 5.240256 2.169906 8.704810 3.384970 8.522206 2.828270 8.985202 2.173940 7.397000 3.074729 7.380356 0.000000 2.765239 4.754492 2.178925 6.200403 1.113555 5.114299 2.790558 4.131216 2.867362 7.074915 2.153565 6.147606 3.348386 7.317836 2.781960 6.501011 2.174215 4.317898 3.077148 6.781908 0.000000 2.609229 2.177009 4.571727 3.513355 5.050333 1.105193 4.272307 2.717143 3.890336 3.969601 6.163354 2.202328 5.547264 3.512834 5.946863 4.765214 5.926347 2.510460 5.590100 3.793327 4.341096 0.000000 3.419985 2.174469 5.577506 2.819480 6.328295 1.111767 5.385971 2.773259 4.525262 3.346759 7.565873 2.175987 6.801798 2.804396 7.426509 4.268876 7.025396 3.085914 6.440669 2.596798 5.786814 1.777403 0.000000 3.422790 5.553443 2.183901 6.935044 3.520211 5.264879 1.108548 4.563919 2.759580 7.991410 3.968195 6.608110 2.188872 7.794221 3.511329 7.680734 4.765288 5.882804 2.498132 6.927591 3.805562 4.424548 5.224469 0.000000 2.753232 4.717029 2.176769 6.243305 2.845577 4.364332 1.107666 4.090987 2.793064 7.089118 3.396706 5.521994 2.189708 6.859704 2.850281 7.046644 4.275995 4.781417 3.082843 6.482565 2.617518 3.358436 4.668723 1.774665 0.000000 2.160596 2.201595 4.218338 2.758445 4.651400 3.513739 5.116102 1.117527 2.783251 4.231048 6.197664 4.761929 6.554601 5.046860 6.839699 2.676875 4.511995 2.586050 4.829990 3.042753 4.461747 3.783275 3.748262 5.266205 4.898666 0.000000 2.106674 2.180269 4.149572 2.919249 5.048869 2.727063 4.569907 1.109847 2.703302 4.301737 6.471950 4.189727 6.112311 4.614529 6.750411 3.601220 5.386241 3.083572 4.779822 2.703191 4.866734 2.968159 2.492912 4.400987 4.296385 1.785924 0.000000 2.101411 4.130237 2.173795 5.248133 3.541619 4.432530 2.728111 2.730717 1.109111 6.586021 4.726639 5.965516 4.170621 6.782460 5.012964 5.705810 4.099797 4.629408 2.487387 5.171913 3.844936 4.026240 4.324873 2.458127 3.047415 3.139974 2.472323 0.000000 2.168114 4.217464 2.193489 5.232661 2.901275 5.035971 3.519477 2.759401 1.120166 6.634870 4.301071 6.481453 4.749674 7.182996 5.110943 5.231264 2.782897 4.406737 2.412647 5.410744 3.331031 4.736107 5.212174 3.726653 3.851132 2.583900 3.044161 1.781735 0.000000 5.992219 3.512871 8.514318 2.185882 8.769255 3.963202 8.848371 4.770053 7.248566 1.108444 10.195165 3.508626 10.257535 2.190686 10.471085 2.737314 8.860257 3.788626 9.373655 2.496153 8.093133 5.017654 4.172389 8.942163 8.131310 4.892251 5.011148 7.396681 7.406550 0.000000 5.181954 2.828429 7.635593 2.178279 7.635021 3.370858 7.974021 4.268508 6.569407 1.111480 8.982561 2.823626 9.264732 2.178587 9.267476 2.741976 7.757180 2.593028 8.587112 3.083312 6.833940 4.212106 4.037043 8.267562 7.180544 4.467590 4.852446 6.945361 6.788049 1.779583 0.000000 5.143903 7.235133 3.515334 8.651429 2.187252 7.564666 3.978696 6.524840 4.777175 9.514099 1.108594 8.535680 3.509534 9.759766 2.191108 8.812887 2.746228 6.740864 3.778257 9.239361 2.488357 6.715876 8.210020 5.023030 4.234700 6.715686 7.190170 5.652478 5.014920 10.524374 9.187042 0.000000 5.095830 7.491200 2.820730 8.890079 2.180613 7.811178 3.369671 6.474718 4.252070 9.956002 1.111262 9.004431 2.820765 10.192364 2.181207 9.062692 2.773647 7.241657 2.574784 9.291266 3.074484 6.971368 8.242972 4.186976 4.068132 6.642485 6.913246 4.906942 4.436703 10.932643 9.811455 1.780505 0.000000 4.549213 2.852133 6.711084 3.426508 6.767712 2.181268 6.562910 4.250260 6.011954 2.828700 7.860847 1.110232 7.680353 2.180224 7.733023 4.629998 7.399100 2.625082 7.782954 4.070047 5.828960 2.528491 3.094003 6.880624 5.567594 4.998223 4.752886 6.337733 6.636211 3.838324 2.653939 8.127906 8.805137 0.000000 5.062732 3.530592 7.105268 4.022916 7.495271 2.188290 6.663379 4.727014 6.387977 3.509229 8.526191 1.107690 7.804549 2.193057 8.161317 5.499631 8.328495 3.814281 8.122717 4.209783 6.665946 2.541291 2.505238 6.725900 5.673261 5.657803 4.834360 6.420588 7.160259 4.356216 3.837351 8.969006 9.407307 1.780174 0.000000 5.134389 7.511465 2.858435 8.972486 3.426117 7.370918 2.182154 6.504892 4.261418 10.008897 2.825897 8.609479 1.110436 9.899913 2.176939 9.523586 4.649851 7.564855 2.635889 9.131793 4.045134 6.423728 7.534499 2.497616 3.100433 7.009018 6.584107 4.373902 4.910374 11.008918 10.094314 3.833038 2.647299 8.648239 8.742378 0.000000 5.160835 7.222251 3.529834 8.741880 4.010944 6.751486 2.189205 6.525892 4.747514 9.558166 3.509072 7.792270 1.107712 9.204990 2.192463 9.532283 5.497091 7.257950 3.818696 8.923593 4.164893 5.701268 6.951238 2.533213 2.508235 7.256630 6.612160 4.833368 5.655188 10.606747 9.634069 4.356470 3.835685 7.805125 7.741081 1.780559 0.000000 5.636802 3.420613 8.021567 2.871103 8.552726 2.820251 7.928704 4.649354 6.886784 2.180425 9.841586 2.177839 9.303190 1.109971 9.763635 4.271651 9.056760 4.051601 8.917995 2.661007 7.866899 3.829939 2.627196 7.841091 7.124546 5.275447 4.549418 6.789615 7.382230 2.505663 3.093372 10.333926 10.600442 3.091749 2.499301 10.096969 9.420008 0.000000 6.318657 4.010214 8.711805 3.540617 8.954104 3.507962 8.627789 5.499783 7.723463 2.188671 10.174223 2.196038 9.883109 1.107812 10.098905 4.720726 9.429101 4.177429 9.706368 3.835918 8.107391 4.368024 3.822561 8.739700 7.704712 6.068195 5.715958 7.844999 8.213962 2.528280 2.498221 10.496698 11.049415 2.504831 2.546842 10.783561 9.987169 1.780930 0.000000 4.715420 6.636981 3.416046 8.186469 2.849313 6.441855 2.834264 6.166624 4.668206 8.866155 2.179622 7.293465 2.179751 8.716254 1.109855 8.782291 4.250640 6.289994 4.044899 8.670786 2.600278 5.406842 7.018654 3.846194 2.685333 6.757208 6.663798 5.279723 5.409997 9.953147 8.659061 2.507706 3.094983 6.966878 7.448922 3.090620 2.500973 9.212359 9.396240 0.000000 5.960437 8.137852 4.008664 9.674028 3.531826 8.010983 3.513438 7.442705 5.509582 10.481409 2.190297 8.973802 2.192685 10.376888 1.107737 10.175943 4.731470 7.856049 4.174186 10.089270 3.792247 6.982231 8.478909 4.355382 3.862500 7.930211 7.841782 6.020691 6.110648 11.549955 10.312132 2.528994 2.507162 8.707765 9.114974 2.496129 2.541242 10.809181 11.105131 1.780844 0.000000 1.030777 2.694897 2.709061 4.104942 2.686865 3.353464 3.399871 2.076226 2.085320 5.109639 4.128723 4.534402 4.625807 5.486921 4.614368 4.471807 3.129764 2.423816 3.697322 4.668111 2.125340 2.899453 4.011390 3.994355 2.968283 2.502241 2.972326 2.973430 2.548261 6.087592 5.014904 4.575635 4.849614 4.405997 5.243186 5.310651 5.311145 5.975402 6.379166 4.360837 5.704705 0.000000 4.447224 2.819246 6.702000 2.198505 6.643443 4.246447 7.518845 3.406011 5.489327 2.859280 8.130006 4.622998 8.852582 4.284543 8.810959 1.108016 6.298284 2.568364 7.451687 3.100886 6.114410 4.913142 4.798095 7.846407 7.026640 2.920754 4.154346 5.991697 5.284308 3.197299 2.614059 8.330018 8.763161 4.542090 5.726195 9.479560 9.489688 4.856553 4.955009 8.458698 9.875415 4.244929 0.000000 4.192121 2.941388 6.343111 2.221764 6.638961 4.370829 7.227345 2.877726 4.910646 3.513730 8.190125 5.150218 8.670885 4.786726 8.889056 1.104233 6.274381 3.278447 6.917224 2.503766 6.355381 5.063293 4.543438 7.340127 6.920918 2.135696 3.249125 5.160859 4.570981 3.718658 3.801052 8.585036 8.651356 5.410253 6.166463 9.144584 9.341464 4.984964 5.668705 8.721426 9.977743 4.363033 1.787873 0.000000 5.502365 3.550254 7.851135 2.195170 8.055978 4.750286 8.585092 4.157531 6.462741 2.700355 9.582819 5.007159 10.026068 4.172474 10.187925 1.106465 7.760536 3.775943 8.531434 2.564131 7.598802 5.659156 4.961141 8.713838 8.111953 3.709299 4.503368 6.701214 6.254685 2.436258 2.971043 9.896880 10.154944 5.233969 6.028003 10.608508 10.603444 4.420543 4.806597 9.871379 11.279899 5.575234 1.786226 1.782165 0.000000 4.281065 6.446825 2.837055 7.569528 2.197520 7.255130 4.266339 5.279603 3.389351 8.796894 2.848684 8.521784 4.642086 9.399756 4.282092 7.350180 1.107294 6.194362 2.601383 8.000965 3.102903 6.723764 7.692615 4.935186 4.823746 5.022892 5.833568 4.244066 2.905450 9.630189 8.646623 3.165871 2.623182 8.359199 9.189357 4.579498 5.743717 9.814385 10.315313 4.836950 4.959287 3.990924 7.024998 6.778110 8.375095 0.000000 3.133553 4.917668 2.899464 5.965604 2.217393 5.906521 4.332132 3.923246 2.792101 7.135061 3.523437 7.080027 5.125279 7.845550 4.775482 5.685479 1.105107 4.559613 3.245040 6.518153 2.525734 5.529158 6.457348 5.027950 4.514668 3.580111 4.695871 3.838483 2.277584 7.951883 6.924949 3.746745 3.818679 6.870854 7.860682 5.398722 6.135609 8.335314 8.729409 4.961032 5.671061 2.641342 5.279820 5.220166 6.715787 1.785901 0.000000 4.442998 6.280923 3.548408 7.437840 2.194697 7.096110 4.754629 5.474634 4.113220 8.436800 2.741663 8.129885 5.028961 9.053517 4.192748 7.207124 1.106481 5.733906 3.797717 8.088090 2.538795 6.544412 7.764287 5.666407 4.972529 5.273014 6.283697 5.164454 3.838010 9.315085 8.072595 2.477048 3.053811 7.742284 8.830522 5.281636 6.041654 9.651273 9.842336 4.405871 4.848839 3.762489 6.644787 6.863843 8.230269 1.786877 1.784710 0.000000 0.8572308 0.1790026 0.1629121 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= 228 228 228 228 228 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 13530 NPrTT= 66153 LenC2= 12020 LenP2D= 37785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.61D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -681.615408432841 -681.744539567688 -0.129131134847 -682.080437654723 -0.335898087036 -682.082504132455 -0.002066477732 -682.085615764652 -0.003111632197 -682.085679282277 -0.000063517625 -682.085693801194 -0.000014518916 -682.085678375854 0.000015425340 -682.085678846805 -0.000000470951 -682.085678851476 -0.000000004671 -682.085678898555 -0.000000047078 -682.085678900017 -0.000000001462 -682.085678900077 -0.000000000061 -682.085678900135 -0.000000000058 -682.085678900 14 6.786016823062e+02 -4.158965738605e+03 1.509804532646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777360. IVT= 182902 IEndB= 182902 NGot= 939524096 MDV= 574071289 LenX= 574071289 LenY= 574017024 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04781960e-02 -3.22512511e-01 1.76709276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7 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 1 1 1 1 1 1 1 1 1 1 0.000222225 -0.014970232 -0.007267518 0.000239327 -0.001973758 -0.012481846 0.005132648 0.001530906 -0.003886984 0.000414545 -0.002041473 0.005759101 -0.003416898 -0.004322325 -0.000503047 -0.008034160 0.006706028 0.004029555 0.000743249 0.003714822 -0.003456036 -0.004828767 0.009391560 0.003327312 0.000913486 0.008330703 -0.005556590 0.004486334 -0.000932632 -0.003713596 0.001690649 0.002383948 0.005624005 0.001445899 0.007071236 -0.002172938 -0.001279206 0.007210496 -0.001992869 0.006353455 0.004078225 0.004038661 -0.007237433 0.003300994 0.002646550 -0.000192503 -0.003641020 -0.004889060 0.004897404 -0.000144778 0.002666407 0.000360966 -0.001093362 -0.001074641 0.002045271 0.001097184 0.002807847 -0.001226659 0.001165838 0.002431330 -0.004032694 -0.000581467 -0.000564711 0.000259144 -0.001625973 -0.000217457 0.002185784 -0.002169071 -0.002008166 0.000134298 -0.000568433 -0.002171510 -0.000267057 -0.001385429 0.000857776 -0.005054266 -0.000215623 0.000510878 0.000846306 0.000592262 0.001787910 -0.001480097 -0.001546737 0.001916890 0.002806306 -0.002613406 0.001464124 0.001576662 -0.001776971 -0.000512431 -0.002514802 0.000108656 0.001898033 0.000536390 -0.000984845 0.002174908 -0.000380834 -0.001329874 -0.003014921 -0.000529976 -0.001325777 0.002172783 0.000328191 0.001672461 -0.000561309 -0.001253600 -0.002304964 -0.000685732 -0.000311739 0.001697359 -0.000036607 -0.000662998 -0.000649699 -0.002181490 0.001528892 0.000887592 0.001123009 0.002190417 0.000281213 0.000318613 -0.001831691 0.000575360 0.000554636 0.000958359 -0.000235185 0.004618738 -0.002219875 0.001679888 0.007519474 -0.001596698 -0.004719384 -0.001883107 0.006546927 -0.003317122 -0.000376422 -0.005175624 -0.002610014 -0.005133880 0.006188049 -0.003133122 -0.000906098 -0.001503607 -0.001264052 0.007000426 0.014970232 0.003583570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -682.091422427192 -682.091487903598 -0.000065476405 -682.091487176140 0.000000727458 -682.091635077222 -0.000147901082 -682.091635538850 -0.000000461628 -682.091635510507 0.000000028343 -682.091635587976 -0.000000077469 -682.091635588590 -0.000000000614 -682.091635588701 -0.000000000111 -682.091635588673 0.000000000028 -682.091635589 10 6.782139575920e+02 -4.139924919083e+03 1.500553565598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777360. IVT= 182902 IEndB= 182902 NGot= 939524096 MDV= 574071289 LenX= 574071289 LenY= 574017024 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.967722 -9.905561 -9.905220 -9.893310 -9.891742 -9.889733 -9.888958 -9.881798 -9.881157 -9.880208 -9.879713 -9.879446 -9.877895 -9.877427 -9.875106 -9.873836 -9.871384 -0.812267 -0.749600 -0.741359 -0.684211 -0.678904 -0.674419 -0.657432 -0.613166 -0.600704 -0.582024 -0.562946 -0.526720 -0.520365 -0.510112 -0.504940 -0.485675 -0.478263 -0.421756 -0.407818 -0.401991 -0.399742 -0.389284 -0.386456 -0.380476 -0.376493 -0.373849 -0.365204 -0.357290 -0.346304 -0.338154 -0.334881 -0.325724 -0.317992 -0.312278 -0.310475 -0.309239 -0.302973 -0.295181 -0.291648 -0.282820 -0.279937 -0.276468 -0.275805 -0.261681 -0.260501 -0.248388 -0.244529 -0.242774 -0.238446 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2.245129 2.114004 2.135865 2.552767 2.834338 2.882245 2.598475 3.066690 3.080965 3.049233 3.043475 3.005492 3.056527 3.027981 2.987643 3.039588 2.894726 3.034814 2.607529 3.008257 2.777474 2.897972 2.833128 2.625711 2.966681 2.650274 2.629700 2.646625 2.649904 2.606473 2.852388 2.695706 2.705597 2.695740 2.775190 2.702380 2.710031 2.618082 2.642866 2.722635 2.781637 2.683086 2.736861 2.836405 2.762230 2.728379 2.773014 2.984862 2.948308 3.030534 3.022228 3.580923 57.418521 57.420489 57.409404 57.409845 57.412457 57.413601 57.404632 57.399992 57.395766 57.374526 57.365689 57.387187 57.388963 57.386760 57.381756 57.389752 80.072711 6.782139575920D+02 PT2523.800S 2017-12-18T06:24:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N 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 H H H H H H H H H H -0.289027 -0.047832 -0.072231 -0.032660 -0.000838 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96772 -9.90556 -9.90522 -9.89331 -9.89174 -9.88973 -9.88896 -9.88180 -9.88116 -9.88021 -9.87971 -9.87945 -9.87790 -9.87743 -9.87511 -9.87384 -9.87138 -0.81227 -0.74960 -0.74136 -0.68421 -0.67890 -0.67442 -0.65743 -0.61317 -0.60070 -0.58202 -0.56295 -0.52672 -0.52036 -0.51011 -0.50494 -0.48568 -0.47826 -0.42176 -0.40782 -0.40199 -0.39974 -0.38928 -0.38646 -0.38048 -0.37649 -0.37385 -0.36520 -0.35729 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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 1.15937 0.83096 0.83276 0.77598 0.89560 1.20972 0.93525 0.08847 0.45547 0.10553 1.17436 0.81404 0.72234 0.57277 0.85826 0.86445 0.88331 0.03584 0.01007 0.10308 1.17435 0.81405 0.72122 0.58580 0.87252 0.87081 0.86376 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0.72392 0.71396 0.91694 0.87624 0.90967 0.23915 0.15728 0.23579 1.17425 0.81429 0.72333 0.71515 0.91654 0.87418 0.91419 0.24699 0.14805 0.24018 0.51415 0.31761 0.51462 0.30468 0.51522 0.29526 0.51686 0.30079 0.51202 0.25508 0.51305 0.30758 0.51525 0.30033 0.51143 0.26824 0.51619 0.28586 0.51558 0.28449 0.51631 0.27644 0.51486 0.29549 0.51529 0.29419 0.51286 0.29973 0.51505 0.29397 0.51265 0.29937 0.51361 0.29871 0.51518 0.28738 0.51378 0.30009 0.51516 0.28832 0.51358 0.29715 0.51520 0.28971 0.51347 0.29518 0.51517 0.28908 0.50803 0.25133 0.51010 0.28269 0.51313 0.27062 0.51084 0.27689 0.51026 0.27748 0.51355 0.26390 0.51077 0.27666 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 N 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 H H H H H H H H H H -0.289092 -0.038513 -0.038774 -0.033162 -0.025708 -0.427580 -0.434660 -0.438963 -0.444605 -0.424737 -0.431392 -0.402453 -0.399821 -0.396398 -0.397998 -0.761502 -0.767159 0.168231 0.180707 0.189518 0.182348 0.232896 0.179365 0.184425 0.220327 0.197954 0.199927 0.207257 0.189647 0.190521 0.187419 0.190982 0.187980 0.187686 0.197442 0.186130 0.196526 0.189273 0.195087 0.191350 0.195750 0.240648 0.207216 0.216253 0.212268 0.212262 0.222555 0.212569 0.00000 -4.97597041e-02 -2.94317334e-01 9.26567929e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1265 -0.7481 0.2355 0.7944 -108.4209 -111.1747 -107.3319 0.4163 -0.3083 0.5866 0.5549 -2.1989 1.6439 0.4163 -0.3083 0.5866 -4.1661 12.2674 -5.4874 -1.9475 -0.5504 -7.4362 -0.5411 1.7693 -2.6962 -1.2370 -7648.4151 -1439.4970 -585.3209 30.3767 -3.8137 32.7757 28.7954 -6.8726 18.1255 -1528.3774 -1370.4456 -342.7336 18.9126 -0.4007 17.0710 0 -682.0916356 5.991E-9 3.237E-5 0.4125844,-1.6348193,1.2222349,0.3095312,-0.2292268,0.4360985 C01 [X(C16H31N1)] -0.0497597 -0.2943173 0.0926568 @ -0.000018422 0.000029322 0.000034167 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0.000042631 0.000043787 0.000024465 0.000028374 -0.000013028 0.000015980 0.000014936 -0.000027680 -0.000009167 0.000003531 -0.000003574 0.000017326 -0.000038271 0.000022504 -0.000007538 -0.000034827 -0.000010429 -0.000024277 -0.000001950 0.000030816 0.000002706 0.000002762 0.000000933 -0.000030686 -0.000009565 0.000004650 0.000000453 -0.000011653 0.000030915 0.000002185 0.000017831 -0.000031172 -0.000008181 -0.000002062 0.000009965 0.000015462 -0.000010239 0.000056254 -0.000000069 -0.000051873 0.000042897 -0.000020791 -0.000015311 -0.000019946 0.000003896 0.000008050 -0.000000693 -0.000015241 0.000029405 -0.000054968 0.000041834 0.000029004 -0.000041103 -0.000015634 -0.000023475 -0.000032357 0.000000136 0.000019049 -0.000015111 0.000005291 -0.000029196 0.000009948 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s2;s1s3;s4;s5;s6;s7;s10s12;s11s13;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000234799 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s2;s1s3;s4;s5;s6;s7;s10s12;s11s13;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16875.inp" -scrdir="/scratch/" chk=000234799-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 000234799 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 14 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 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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| 0.000670 0.000114 0.069272 0.024991 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.659093e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.0657580010 232 532 232 67 67 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 48 48 48 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 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s2;s1s3;s4;s5;s6;s7;s10s12;s11s13;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.501114 0.000000 2.523030 5.020715 0.000000 3.895799 1.560618 6.401399 0.000000 3.074522 5.361993 1.561720 6.757780 0.000000 3.022911 1.552231 5.304680 2.562454 5.798340 0.000000 3.098948 5.369153 1.552709 6.843839 2.564280 5.193532 0.000000 1.482416 1.548506 3.868094 2.596800 4.447321 2.542076 4.459564 0.000000 1.480655 3.850500 1.550071 5.082373 2.601941 4.357510 2.563000 2.489055 0.000000 5.051954 2.553973 7.568444 1.554768 7.793197 2.955718 7.845857 3.954256 6.382492 0.000000 4.504332 6.780769 2.554261 8.228589 1.553144 7.036987 2.966933 5.934442 3.957517 9.183831 0.000000 4.424250 2.573620 6.671099 3.017208 6.977894 1.543436 6.467958 3.930601 5.827385 2.544599 8.133533 0.000000 4.527065 6.785161 2.573282 8.296472 3.008514 6.548896 1.545811 5.946512 3.945578 9.223250 2.545031 7.698360 0.000000 5.333165 3.006639 7.757608 2.587605 8.095189 2.540934 7.725629 4.447576 6.701454 1.545295 9.368447 1.545690 9.047489 0.000000 4.854068 7.041381 3.004214 8.574239 2.574147 6.953749 2.550608 6.336321 4.459638 9.409824 1.545124 7.966523 1.545882 9.339111 0.000000 4.416757 2.598581 6.762905 1.548071 6.956087 3.959538 7.509186 3.117682 5.402633 2.534187 8.481965 4.442881 8.936296 3.933859 9.084047 0.000000 3.621426 5.676824 2.591524 6.861124 1.546136 6.471367 3.955930 4.683104 3.079147 7.983506 2.544977 7.645968 4.445405 8.561489 3.932519 6.709044 0.000000 2.676084 1.116363 5.059439 2.164480 5.066690 2.173052 5.488819 2.167146 4.094041 2.779514 6.444833 2.802541 6.777248 3.358873 6.785232 2.803534 5.302590 0.000000 3.441744 5.927944 1.114225 7.217401 2.163314 6.274190 2.170777 4.631475 2.147086 8.476848 2.769972 7.692086 2.804880 8.719571 3.354048 7.468558 2.809382 6.029796 0.000000 4.222951 2.172295 6.647339 1.113425 7.234084 2.799016 7.013717 2.823638 5.240256 2.169906 8.704811 3.384971 8.522206 2.828270 8.985203 2.173940 7.397000 3.074729 7.380356 0.000000 2.765239 4.754492 2.178925 6.200403 1.113554 5.114299 2.790558 4.131216 2.867362 7.074915 2.153565 6.147606 3.348386 7.317836 2.781960 6.501010 2.174215 4.317898 3.077147 6.781908 0.000000 2.609230 2.177009 4.571727 3.513356 5.050333 1.105194 4.272307 2.717144 3.890336 3.969601 6.163354 2.202327 5.547263 3.512834 5.946863 4.765215 5.926348 2.510460 5.590100 3.793328 4.341097 0.000000 3.419985 2.174470 5.577506 2.819480 6.328295 1.111767 5.385971 2.773259 4.525262 3.346759 7.565873 2.175987 6.801797 2.804396 7.426509 4.268877 7.025396 3.085914 6.440669 2.596799 5.786815 1.777403 0.000000 3.422790 5.553443 2.183901 6.935044 3.520211 5.264880 1.108548 4.563920 2.759579 7.991411 3.968194 6.608110 2.188871 7.794221 3.511328 7.680733 4.765287 5.882804 2.498131 6.927592 3.805561 4.424548 5.224470 0.000000 2.753232 4.717029 2.176770 6.243305 2.845578 4.364332 1.107667 4.090987 2.793064 7.089117 3.396706 5.521993 2.189708 6.859704 2.850281 7.046644 4.275996 4.781416 3.082843 6.482565 2.617518 3.358435 4.668723 1.774665 0.000000 2.160596 2.201595 4.218337 2.758445 4.651400 3.513739 5.116102 1.117526 2.783250 4.231048 6.197664 4.761928 6.554600 5.046860 6.839699 2.676875 4.511995 2.586050 4.829989 3.042753 4.461747 3.783275 3.748261 5.266204 4.898665 0.000000 2.106674 2.180269 4.149573 2.919249 5.048869 2.727063 4.569908 1.109847 2.703301 4.301737 6.471950 4.189726 6.112310 4.614529 6.750411 3.601220 5.386241 3.083572 4.779821 2.703191 4.866734 2.968158 2.492912 4.400987 4.296384 1.785923 0.000000 2.101411 4.130237 2.173795 5.248133 3.541619 4.432531 2.728111 2.730718 1.109111 6.586021 4.726638 5.965516 4.170620 6.782460 5.012964 5.705810 4.099796 4.629408 2.487386 5.171914 3.844935 4.026241 4.324874 2.458127 3.047415 3.139974 2.472324 0.000000 2.168114 4.217464 2.193489 5.232661 2.901275 5.035971 3.519477 2.759401 1.120165 6.634870 4.301071 6.481453 4.749673 7.182996 5.110943 5.231263 2.782897 4.406737 2.412646 5.410744 3.331030 4.736107 5.212174 3.726652 3.851132 2.583900 3.044161 1.781734 0.000000 5.992220 3.512871 8.514318 2.185882 8.769255 3.963202 8.848371 4.770052 7.248566 1.108444 10.195165 3.508627 10.257535 2.190686 10.471085 2.737315 8.860256 3.788626 9.373655 2.496153 8.093133 5.017654 4.172389 8.942163 8.131310 4.892251 5.011148 7.396681 7.406550 0.000000 5.181953 2.828429 7.635592 2.178279 7.635020 3.370857 7.974021 4.268507 6.569406 1.111480 8.982560 2.823626 9.264732 2.178587 9.267476 2.741976 7.757179 2.593027 8.587111 3.083312 6.833940 4.212106 4.037043 8.267561 7.180543 4.467590 4.852446 6.945361 6.788048 1.779583 0.000000 5.143903 7.235133 3.515334 8.651429 2.187252 7.564667 3.978696 6.524840 4.777175 9.514099 1.108593 8.535681 3.509535 9.759767 2.191109 8.812887 2.746229 6.740864 3.778257 9.239362 2.488358 6.715876 8.210020 5.023030 4.234701 6.715686 7.190170 5.652478 5.014920 10.524374 9.187042 0.000000 5.095830 7.491200 2.820730 8.890079 2.180613 7.811179 3.369671 6.474718 4.252071 9.956002 1.111263 9.004431 2.820765 10.192364 2.181207 9.062692 2.773647 7.241658 2.574784 9.291266 3.074484 6.971368 8.242972 4.186975 4.068132 6.642485 6.913246 4.906941 4.436703 10.932643 9.811455 1.780504 0.000000 4.549213 2.852132 6.711084 3.426508 6.767711 2.181268 6.562910 4.250260 6.011953 2.828699 7.860846 1.110232 7.680353 2.180225 7.733023 4.629998 7.399099 2.625081 7.782953 4.070047 5.828960 2.528490 3.094003 6.880623 5.567594 4.998222 4.752885 6.337733 6.636210 3.838324 2.653939 8.127906 8.805136 0.000000 5.062732 3.530591 7.105268 4.022916 7.495271 2.188289 6.663379 4.727013 6.387976 3.509228 8.526191 1.107690 7.804548 2.193057 8.161317 5.499632 8.328495 3.814281 8.122716 4.209783 6.665946 2.541291 2.505238 6.725900 5.673261 5.657803 4.834360 6.420589 7.160259 4.356216 3.837350 8.969006 9.407306 1.780174 0.000000 5.134389 7.511464 2.858435 8.972485 3.426117 7.370918 2.182154 6.504892 4.261418 10.008897 2.825897 8.609479 1.110435 9.899913 2.176938 9.523585 4.649851 7.564854 2.635889 9.131793 4.045133 6.423728 7.534498 2.497615 3.100433 7.009017 6.584106 4.373901 4.910374 11.008918 10.094313 3.833038 2.647299 8.648238 8.742377 0.000000 5.160835 7.222250 3.529834 8.741879 4.010943 6.751486 2.189205 6.525892 4.747514 9.558165 3.509072 7.792269 1.107712 9.204990 2.192463 9.532283 5.497091 7.257950 3.818695 8.923593 4.164892 5.701267 6.951238 2.533212 2.508235 7.256630 6.612159 4.833367 5.655188 10.606747 9.634068 4.356470 3.835685 7.805124 7.741081 1.780558 0.000000 5.636802 3.420613 8.021568 2.871103 8.552726 2.820251 7.928705 4.649353 6.886784 2.180425 9.841586 2.177839 9.303190 1.109971 9.763635 4.271651 9.056760 4.051601 8.917994 2.661008 7.866899 3.829939 2.627196 7.841092 7.124546 5.275447 4.549418 6.789615 7.382230 2.505663 3.093371 10.333927 10.600442 3.091748 2.499302 10.096969 9.420008 0.000000 6.318657 4.010214 8.711805 3.540617 8.954103 3.507961 8.627788 5.499782 7.723461 2.188670 10.174222 2.196038 9.883108 1.107811 10.098905 4.720726 9.429101 4.177428 9.706367 3.835918 8.107390 4.368024 3.822560 8.739700 7.704712 6.068195 5.715957 7.844999 8.213961 2.528280 2.498221 10.496698 11.049415 2.504830 2.546842 10.783560 9.987168 1.780930 0.000000 4.715420 6.636981 3.416046 8.186470 2.849312 6.441856 2.834264 6.166624 4.668206 8.866155 2.179621 7.293465 2.179751 8.716254 1.109855 8.782291 4.250640 6.289994 4.044899 8.670786 2.600278 5.406843 7.018654 3.846194 2.685334 6.757208 6.663798 5.279723 5.409997 9.953147 8.659060 2.507706 3.094983 6.966878 7.448922 3.090620 2.500973 9.212360 9.396240 0.000000 5.960436 8.137851 4.008663 9.674028 3.531826 8.010983 3.513437 7.442705 5.509582 10.481409 2.190297 8.973802 2.192685 10.376888 1.107737 10.175942 4.731470 7.856049 4.174186 10.089270 3.792246 6.982231 8.478909 4.355381 3.862500 7.930210 7.841782 6.020690 6.110648 11.549955 10.312131 2.528994 2.507161 8.707765 9.114974 2.496128 2.541242 10.809181 11.105131 1.780844 0.000000 1.030777 2.694897 2.709061 4.104943 2.686865 3.353465 3.399871 2.076227 2.085319 5.109640 4.128723 4.534402 4.625806 5.486922 4.614368 4.471807 3.129764 2.423816 3.697321 4.668112 2.125340 2.899453 4.011390 3.994355 2.968283 2.502241 2.972326 2.973429 2.548261 6.087593 5.014904 4.575634 4.849613 4.405996 5.243186 5.310651 5.311144 5.975402 6.379166 4.360837 5.704704 0.000000 4.447224 2.819246 6.702000 2.198505 6.643444 4.246447 7.518846 3.406010 5.489327 2.859280 8.130007 4.622998 8.852582 4.284542 8.810960 1.108015 6.298284 2.568364 7.451687 3.100886 6.114410 4.913142 4.798095 7.846407 7.026640 2.920754 4.154346 5.991697 5.284309 3.197298 2.614059 8.330019 8.763161 4.542089 5.726194 9.479559 9.489688 4.856552 4.955008 8.458698 9.875415 4.244930 0.000000 4.192121 2.941388 6.343111 2.221764 6.638961 4.370830 7.227346 2.877725 4.910646 3.513731 8.190125 5.150218 8.670885 4.786726 8.889057 1.104233 6.274380 3.278447 6.917223 2.503766 6.355382 5.063293 4.543438 7.340127 6.920917 2.135696 3.249125 5.160859 4.570981 3.718658 3.801052 8.585036 8.651356 5.410253 6.166463 9.144584 9.341463 4.984964 5.668704 8.721427 9.977743 4.363034 1.787873 0.000000 5.502366 3.550255 7.851135 2.195169 8.055978 4.750286 8.585092 4.157530 6.462741 2.700355 9.582819 5.007160 10.026068 4.172474 10.187925 1.106466 7.760536 3.775943 8.531434 2.564130 7.598802 5.659156 4.961142 8.713838 8.111953 3.709300 4.503368 6.701214 6.254685 2.436258 2.971043 9.896880 10.154945 5.233969 6.028003 10.608508 10.603443 4.420543 4.806596 9.871379 11.279898 5.575235 1.786225 1.782166 0.000000 4.281064 6.446825 2.837054 7.569529 2.197520 7.255130 4.266339 5.279603 3.389351 8.796895 2.848685 8.521784 4.642086 9.399756 4.282092 7.350180 1.107294 6.194362 2.601383 8.000965 3.102902 6.723764 7.692616 4.935185 4.823747 5.022892 5.833568 4.244065 2.905451 9.630189 8.646623 3.165871 2.623182 8.359199 9.189357 4.579498 5.743717 9.814386 10.315313 4.836950 4.959287 3.990924 7.024998 6.778110 8.375095 0.000000 3.133553 4.917669 2.899464 5.965604 2.217393 5.906522 4.332132 3.923247 2.792102 7.135062 3.523438 7.080027 5.125279 7.845550 4.775483 5.685479 1.105106 4.559614 3.245040 6.518154 2.525734 5.529158 6.457348 5.027950 4.514668 3.580111 4.695872 3.838483 2.277584 7.951884 6.924949 3.746745 3.818679 6.870854 7.860682 5.398722 6.135609 8.335314 8.729409 4.961032 5.671061 2.641342 5.279821 5.220166 6.715788 1.785901 0.000000 4.442998 6.280923 3.548408 7.437841 2.194698 7.096111 4.754630 5.474635 4.113220 8.436800 2.741664 8.129885 5.028961 9.053518 4.192749 7.207123 1.106481 5.733907 3.797717 8.088090 2.538796 6.544413 7.764288 5.666407 4.972529 5.273014 6.283697 5.164454 3.838011 9.315085 8.072595 2.477047 3.053811 7.742284 8.830522 5.281636 6.041654 9.651273 9.842336 4.405871 4.848839 3.762489 6.644788 6.863843 8.230270 1.786878 1.784710 0.000000 C16H31N 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 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:48NCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s1s2;s1s3;s4;s5;s6;s7;s10s12;s11s13;s4;s5;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8572307 0.1790026 0.1629121 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= 13530 NPrTT= 66153 LenC2= 12020 LenP2D= 37785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.61D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -681.636980125422 -681.761855131365 -0.124875005943 -682.086563768350 -0.324708636985 -682.088287098449 -0.001723330099 -682.091484910308 -0.003197811858 -682.091543964377 -0.000059054069 -682.091557040318 -0.000013075941 -682.091685708268 -0.000128667951 -682.091686365031 -0.000000656763 -682.091686366151 -0.000000001120 -682.091686405098 -0.000000038947 -682.091686406747 -0.000000001649 -682.091686406843 -0.000000000097 -682.091686406875 -0.000000000032 -682.091686407 14 6.782136845006e+02 -4.139924644915e+03 1.500553516007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777756. IVT= 183298 IEndB= 183298 NGot= 939524096 MDV= 574070893 LenX= 574070893 LenY= 574016628 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= 27028 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371608262. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.49D+02 2.35D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 8.97D+00 3.55D-01. 144 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.21D-02 1.08D-02. 144 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.13D-06 1.35D-04. 51 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.79D-10 7.90D-07. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.19D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 630 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.047 3.404 172.570 0.512 -0.680 150.378 274.874 -0.272 265.180 -0.205 1.053 268.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3830.900S 2017-12-18T06:48:46.000+01:00 -13.96772 -9.90556 -9.90522 -9.89332 -9.89174 -9.88974 -9.88896 -9.88180 -9.88117 -9.88021 -9.87971 -9.87945 -9.87789 -9.87743 -9.87510 -9.87383 -9.87139 -0.81227 -0.74961 -0.74136 -0.68421 -0.67890 -0.67442 -0.65743 -0.61317 -0.60071 -0.58203 -0.56295 -0.52672 -0.52037 -0.51011 -0.50494 -0.48567 -0.47826 -0.42177 -0.40782 -0.40200 -0.39975 -0.38928 -0.38646 -0.38048 -0.37649 -0.37385 -0.36520 -0.35729 -0.34630 -0.33815 -0.33488 -0.32572 -0.31799 -0.31228 -0.31047 -0.30924 -0.30297 -0.29518 -0.29165 -0.28282 -0.27994 -0.27647 -0.27580 -0.26168 -0.26050 -0.24839 -0.24453 -0.24277 -0.23845 -0.15722 0.05948 0.08544 0.09026 0.09632 0.10102 0.10504 0.10770 0.11292 0.12130 0.12563 0.12701 0.12925 0.13223 0.13299 0.13813 0.14222 0.15220 0.15352 0.15442 0.16295 0.16638 0.16923 0.17368 0.17717 0.18300 0.18600 0.18932 0.19109 0.19571 0.19646 0.20220 0.20351 0.20630 0.20957 0.21239 0.21313 0.21692 0.22373 0.22578 0.22953 0.23331 0.23623 0.24889 0.25117 0.25694 0.26408 0.26699 0.27031 0.27677 0.28749 0.29647 0.29950 0.30825 0.31279 0.32335 0.32669 0.33659 0.33861 0.34861 0.35390 0.35885 0.36512 0.37113 0.37295 0.37861 0.38352 0.39005 0.39369 0.39662 0.40600 0.41803 0.43066 0.43505 0.44461 0.45759 0.46608 0.48161 0.48811 0.49428 0.49820 0.50064 0.51351 0.51968 0.52860 0.53083 0.53536 0.54787 0.56699 0.56907 0.57224 0.59043 0.66271 0.70171 0.72046 0.74645 0.76727 0.79124 0.80730 0.83199 0.83782 0.85314 0.85515 0.87380 0.90977 0.92892 0.93818 0.95736 0.97519 0.97922 0.99172 0.99822 1.01923 1.02879 1.03664 1.04657 1.05295 1.06725 1.06954 1.07806 1.07941 1.09239 1.10854 1.12440 1.13083 1.13608 1.14892 1.15304 1.17025 1.17606 1.17924 1.18617 1.18913 1.20470 1.21054 1.21977 1.22838 1.25313 1.27630 1.31445 1.35060 1.36060 1.40406 1.42025 1.45584 1.46664 1.48279 1.49900 1.63025 22.46060 22.48756 22.58333 22.59654 22.59817 22.60793 22.64045 22.65419 22.66949 22.68438 22.68640 22.69116 22.70058 22.70520 22.71227 22.71546 31.54260 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 N 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 H H H H H H H H H H -0.289219 -0.038698 -0.038980 -0.033103 -0.025461 -0.427409 -0.434655 -0.438851 -0.444588 -0.424600 -0.431270 -0.402505 -0.399630 -0.396477 -0.398281 -0.761464 -0.767338 0.168253 0.180744 0.189516 0.182331 0.232875 0.179332 0.184437 0.220348 0.197954 0.199908 0.207216 0.189653 0.190496 0.187381 0.190939 0.187969 0.187703 0.197448 0.186121 0.196508 0.189285 0.195092 0.191416 0.195786 0.240650 0.207185 0.216237 0.212254 0.212288 0.222619 0.212586 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 N C C C C C C C C C C C C C C C C -0.048570 0.129555 0.141763 0.156413 0.156870 -0.015202 -0.029871 -0.040989 -0.047718 -0.046723 -0.052362 -0.017354 -0.017001 -0.012100 -0.011079 -0.125788 -0.119845 0.00000 -4.69147640e-02 2.99707873e-01 -7.58531755e-02 2.02046906e+02 3.40377349e+00 1.72569773e+02 5.11820381e-01 -6.79982245e-01 1.50377992e+02 -21.6273 -0.0006 -0.0005 0.0001 4.5044 12.4831 20.8420 38.5821 49.7284 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5680 35.4967 47.4938 83.6756 85.2929 105.0426 127.0384 146.0260 177.4056 183.7859 196.3954 206.2814 248.9720 307.1089 311.4058 315.5583 318.6093 343.2921 353.5478 366.5142 403.0861 419.5066 426.4913 440.8529 447.2817 508.4480 523.8835 545.3420 638.3825 670.3782 753.9586 766.5482 815.3700 821.6391 822.8558 832.4754 853.8609 865.8546 875.2586 883.4126 921.0975 930.2873 936.3882 943.7597 962.6172 966.3365 991.3054 1001.2172 1009.5156 1048.8731 1056.4496 1058.7907 1067.9625 1073.4242 1084.7562 1087.0102 1099.3323 1113.6558 1116.4523 1133.3027 1138.1857 1151.5145 1164.3258 1172.5767 1202.9407 1211.8660 1217.3996 1235.8546 1245.0078 1245.9899 1252.6617 1262.8518 1279.6602 1292.8998 1294.7913 1295.6959 1299.3641 1305.0653 1324.1350 1328.9550 1332.2983 1338.8005 1339.2776 1340.8003 1342.3250 1343.7360 1344.0901 1349.9816 1359.6862 1381.9217 1386.8061 1390.9762 1446.0672 1457.2894 1460.7057 1463.5724 1464.3413 1467.0150 1469.3783 1470.0394 1473.0483 1474.1787 1475.2605 1478.0586 1481.7627 1485.3417 1497.6116 2848.4961 2874.7414 2908.9381 2923.6945 2937.0368 2940.1146 2951.5869 2954.0946 2954.2966 2960.0599 2962.2666 2964.1357 2964.3204 2967.4337 2967.7811 2975.0609 2984.5691 2986.5210 3015.0666 3015.5017 3021.6025 3022.0443 3028.0874 3032.6257 3040.7540 3047.6435 3056.0118 3058.2754 3066.3290 3073.7240 3415.4845 3.0803 3.5872 3.2818 2.6517 3.2759 2.2350 2.5969 2.7307 1.7017 1.9245 1.1972 1.4930 3.1184 1.9989 2.1698 1.7714 1.7295 2.0535 2.3924 2.3738 3.1648 3.3153 2.8864 2.8510 2.8030 2.4345 1.8723 1.8209 2.9541 1.3712 1.9885 2.1887 1.5364 1.6484 2.0432 1.9173 2.2963 2.1340 1.4679 1.4731 1.9419 2.0793 1.6255 1.6167 1.2633 1.2781 1.7576 1.6210 1.5665 3.0578 1.4684 1.2901 2.3795 1.5945 1.6670 1.8155 1.8016 2.2626 2.4817 1.8609 2.8765 2.2177 1.9562 2.2214 1.5557 1.4917 1.4827 1.2866 1.3426 1.3081 1.3230 1.2299 1.2742 1.2981 1.2855 1.3044 1.2403 1.2230 1.3766 1.4208 1.3739 1.4626 1.5216 1.5313 1.6137 1.5017 1.5120 1.5057 1.4878 1.3727 1.2155 1.2227 1.1803 1.0879 1.0881 1.0863 1.0865 1.0828 1.0839 1.0685 1.0716 1.0867 1.0823 1.0679 1.0645 1.0570 1.0724 1.0712 1.0686 1.0795 1.0803 1.0800 1.0822 1.0638 1.0633 1.0698 1.0617 1.0594 1.0645 1.0633 1.0373 1.0382 1.0628 1.0890 1.0857 1.0988 1.0980 1.0953 1.0966 1.1029 1.1021 1.1022 1.0956 1.0983 1.0990 1.0986 1.0980 1.0731 0.0001 0.0027 0.0044 0.0109 0.0140 0.0145 0.0247 0.0343 0.0316 0.0383 0.0272 0.0374 0.1139 0.1111 0.1240 0.1039 0.1034 0.1426 0.1762 0.1879 0.3030 0.3438 0.3093 0.3265 0.3304 0.3708 0.3028 0.3191 0.7093 0.3631 0.6660 0.7577 0.6018 0.6557 0.8151 0.7829 0.9864 0.9426 0.6625 0.6773 0.9707 1.0602 0.8398 0.8484 0.6897 0.7032 1.0176 0.9574 0.9406 1.9820 0.9656 0.8521 1.5990 1.0824 1.1557 1.2639 1.2828 1.6534 1.8225 1.4082 2.1955 1.7326 1.5625 1.7995 1.3264 1.2908 1.2947 1.1578 1.2261 1.1965 1.2232 1.1556 1.2294 1.2784 1.2697 1.2902 1.2338 1.2272 1.4221 1.4785 1.4369 1.5446 1.6081 1.6219 1.7131 1.5976 1.6094 1.6167 1.6206 1.5445 1.3773 1.3939 1.4542 1.3612 1.3679 1.3710 1.3727 1.3730 1.3789 1.3604 1.3700 1.3914 1.3878 1.3746 1.3770 1.3740 1.4171 5.1210 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0.4826 9.0478 43.6168 6.6510 66.4764 55.5410 43.6996 40.8412 31.5265 48.1135 21.1042 65.8335 24.1297 4.9490 101.2232 62.1680 60.2498 46.1332 88.1709 29.9816 79.2422 93.0739 37.4896 72.5267 57.7083 53.5641 46.2292 2.2998 7 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 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.04 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.01 -0.05 -0.05 0.07 0.04 0.00 0.01 0.08 0.07 -0.05 -0.11 0.00 0.04 -0.05 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.05 0.04 0.05 0.01 -0.05 0.13 0.08 -0.07 -0.10 0.01 -0.03 0.10 0.02 0.02 -0.06 0.00 -0.01 -0.16 -0.12 0.09 0.16 0.00 -0.07 -0.03 0.01 -0.11 0.06 0.00 0.08 -0.04 -0.05 0.15 -0.02 0.00 0.00 0.11 0.00 0.08 0.10 0.12 -0.12 -0.13 0.07 0.02 -0.17 0.01 0.04 -0.10 -0.01 0.09 -0.04 0.03 -0.05 -0.02 -0.02 -0.02 0.04 0.01 -0.03 -0.03 0.01 -0.12 -0.02 -0.09 0.11 0.08 -0.04 -0.04 0.12 0.01 -0.12 0.12 0.00 -0.04 0.20 0.08 -0.16 -0.05 0.13 -0.08 -0.18 0.00 0.03 0.12 0.01 -0.08 0.14 0.02 0.10 -0.12 0.03 0.00 -0.05 -0.02 0.05 -0.03 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