Gaussian 09 GINC-KIMIK2034 CBGUSER 000251525 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,15,18,16,12,11,13,9,8,19,17,20,14,5,3,6,21,10,4,7,2,1/CRV:1.3,10.3,12.3,13.3,17.3,21.1/rA:50OO1CCCCCCCCCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s4;s12s14;s7;s7;s14;s17;s2s19s20;s20;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27028.inp" -scrdir="/scratch/" chk=000251525.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 000251525 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 22 22 10 48 21 4 5 11 23 8 10 15 6 12 24 7 9 25 14 17 18 9 26 27 28 29 13 30 13 31 32 16 33 34 35 36 16 19 37 38 39 40 41 20 42 43 44 45 46 21 47 21 22 49 50 1.4359 0.9743 1.2148 1.5627 1.5341 1.5394 1.1214 1.5371 1.5611 1.5328 1.5556 1.5369 1.1149 1.5636 1.5456 1.1198 1.5301 1.5558 1.5386 1.5388 1.1049 1.1067 1.1095 1.1066 1.5511 1.1078 1.5467 1.1005 1.1029 1.53 1.1066 1.1075 1.1038 1.0998 1.5036 1.3439 1.1004 1.0934 1.0948 1.1129 1.1102 1.498 1.112 1.1085 1.0961 1.0972 1.0953 1.475 1.0916 1.5044 1.3333 1.0798 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 A104 A105 A106 10 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 12 5 5 5 7 7 9 6 6 6 14 14 17 4 4 4 9 9 26 6 6 6 8 8 28 1 1 1 4 4 13 3 3 3 13 13 31 5 5 5 16 16 33 10 10 10 11 11 35 7 7 16 4 4 4 37 37 38 12 12 12 14 14 40 7 7 7 20 20 42 7 7 7 44 44 45 14 14 21 17 17 21 2 2 19 20 20 49 1 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 48 5 11 23 11 23 23 8 10 15 10 15 15 6 12 24 12 24 24 7 9 25 9 25 25 14 17 18 17 18 18 9 26 27 26 27 27 8 28 29 28 29 29 4 13 30 13 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 36 35 36 36 16 19 19 37 38 39 38 39 39 14 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 21 47 47 21 22 22 19 20 20 49 50 50 110.3483 110.709 104.0805 108.047 119.3939 107.2535 106.8663 107.3423 100.0842 114.2654 115.2929 110.5439 109.067 107.8173 111.1134 109.7884 109.5355 109.5203 109.0446 111.4422 111.8706 107.1674 111.5706 106.9712 107.512 110.4519 107.7315 112.2969 109.9776 106.8386 109.5467 109.9775 110.7461 110.1223 110.2668 109.8582 105.7941 113.8596 109.5334 109.6089 108.8162 108.8157 105.8978 107.9571 111.5065 107.7329 105.2561 112.343 112.0179 104.4436 111.8627 111.4031 111.6652 110.9806 106.5886 110.9084 110.0997 110.412 109.6679 109.8627 105.763 106.7394 109.9296 111.3703 110.7821 111.3114 106.7525 117.4527 122.5572 119.8426 109.9385 112.3156 111.692 108.0951 106.4031 108.1569 112.9646 110.0251 109.3812 108.128 110.9784 105.058 113.1253 109.6338 109.4114 108.2052 110.7021 105.4698 111.4761 111.0852 111.7823 107.0908 107.2992 107.88 124.0291 122.1882 113.7742 114.4605 124.5639 120.9718 122.3751 122.1049 115.5113 123.9796 122.3319 113.6866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 48 48 48 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 10 10 10 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 19 19 19 7 7 16 16 7 7 42 42 43 43 14 14 47 47 17 17 22 22 17 17 21 21 1 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 4 13 30 8 10 15 8 10 15 8 10 15 6 12 24 6 12 24 6 12 24 13 31 32 13 31 32 13 31 32 9 26 27 9 26 27 9 26 27 1 13 30 1 13 30 1 13 30 37 38 39 37 38 39 37 38 39 7 9 25 7 9 25 7 9 25 16 33 34 16 33 34 16 33 34 14 17 18 14 17 18 14 17 18 8 28 29 8 28 29 8 28 29 16 19 16 19 16 19 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 6 28 29 6 28 29 6 28 29 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 40 41 14 40 41 14 40 41 12 40 41 12 40 41 21 47 21 47 21 22 21 22 21 22 2 20 2 20 2 19 2 19 49 50 49 50 178.9456 63.7941 -59.5082 -65.7849 173.5411 57.1739 164.7366 44.0626 -72.3046 51.3878 -69.2862 174.3465 62.3863 -177.5729 -56.8648 -176.8509 -56.8101 63.898 -55.2731 64.7677 -174.5242 -34.587 -155.5258 85.2861 -158.6247 80.4365 -38.7515 79.6048 -41.3339 -160.522 58.8538 -63.2751 -179.9392 169.3686 47.2397 -69.4244 -66.3722 171.4989 54.8348 -155.994 -36.7946 85.3618 89.241 -151.5596 -29.4032 -35.788 83.4114 -154.4322 169.7845 -69.8151 51.9063 -69.01 51.3904 173.1118 58.7443 179.1447 -59.1339 -179.4579 -53.7772 63.8274 59.5106 -174.8087 -57.2042 -60.0365 65.6442 -176.7512 -178.3597 60.0757 -56.3371 -59.3443 179.0911 62.6782 60.4946 -61.07 -177.4828 -50.9 -171.0368 68.2484 -176.7467 63.1166 -57.5982 65.9341 -54.2027 -174.9175 50.9822 -71.0994 173.1193 176.5923 54.5107 -61.2705 -66.4157 171.5027 55.7215 44.9763 -139.4509 163.7549 -20.6723 -77.4312 98.1416 166.4855 45.6189 -69.5934 46.0497 -74.8169 169.9708 -71.0884 168.045 52.8326 61.202 -179.4463 -58.8865 -177.554 -58.2023 62.3575 -58.4603 60.8914 -178.5488 -53.5602 68.9162 -176.1337 68.8525 -168.671 -53.721 -174.9253 -52.4489 62.5012 133.4126 13.2027 -104.9038 16.6077 -103.6022 138.2912 -105.7586 134.0315 15.9249 11.0011 130.6618 -110.7197 132.0711 -108.2683 10.3503 -109.1556 10.5051 129.1236 52.2294 -68.7085 176.3724 174.047 53.109 -61.8101 -70.1131 168.949 54.0299 -46.1845 75.8251 -169.4473 138.1171 -99.8732 14.8543 -0.9746 -179.8493 174.496 -4.3787 -51.7788 128.9283 69.8942 -109.3988 -174.9896 5.7174 178.5866 -2.4661 -2.4541 176.4933 -151.9374 29.1121 27.3836 -151.5669 -1.701 177.7732 179.0496 -1.4762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15928 LenP2D= 51044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.95D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00257 0.00310 0.00438 0.00502 0.00562 0.00620 0.00705 0.00720 0.01129 0.01191 0.01216 0.01386 0.01445 0.01576 0.02050 0.02113 0.02313 0.02737 0.02930 0.02970 0.03274 0.03432 0.03523 0.03771 0.03841 0.03982 0.04124 0.04260 0.04435 0.04587 0.04659 0.04747 0.04768 0.04829 0.04940 0.04995 0.05098 0.05255 0.05331 0.05365 0.05409 0.05454 0.05545 0.05576 0.05609 0.05688 0.05758 0.05959 0.06002 0.06153 0.06879 0.06946 0.07184 0.07472 0.07704 0.07909 0.08041 0.08097 0.08350 0.08486 0.09457 0.09627 0.09914 0.10055 0.11126 0.11479 0.11843 0.12707 0.13547 0.14173 0.14594 0.14833 0.15671 0.15933 0.15980 0.15995 0.16000 0.16001 0.16005 0.16016 0.16038 0.16250 0.17138 0.18470 0.19112 0.19636 0.21054 0.21490 0.22009 0.23193 0.24560 0.24931 0.24975 0.25980 0.26269 0.26731 0.26895 0.27130 0.27666 0.28181 0.28257 0.28680 0.28747 0.28966 0.29135 0.29394 0.30048 0.31067 0.31353 0.31458 0.31688 0.31735 0.32145 0.32298 0.32389 0.32566 0.32739 0.32816 0.32863 0.32886 0.32961 0.32974 0.33095 0.33153 0.33309 0.33494 0.33631 0.33694 0.33936 0.34056 0.34157 0.34211 0.34314 0.34431 0.34594 0.34611 0.35406 0.36038 0.40124 0.52322 0.54106 0.58432 0.84676 RFO step: Lambda=-1.41259663D-07. 1 2 0.00086787 0.00000076 0.00000081 0.00000046 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 2.77710 1.87009 2.40840 2.94798 2.91428 2.93542 2.10861 2.92097 2.93096 2.93168 2.95629 2.91887 2.09930 2.99493 2.94214 2.10913 2.90917 2.95603 2.95023 2.93461 2.09924 2.09150 2.09029 2.08977 2.95869 2.10567 2.96525 2.08686 2.09097 2.92134 2.09135 2.09730 2.08961 2.08895 2.86714 2.59388 2.08451 2.08483 2.08659 2.10076 2.08881 2.86600 2.10034 2.08745 2.08653 2.08710 2.08657 2.79034 2.07477 2.84652 2.56956 2.07154 2.07095 1.90251 1.97858 1.82065 1.84986 2.08617 1.85026 1.86327 1.88542 1.73285 1.98454 2.01284 1.93395 1.90801 1.89358 1.94534 1.90231 1.92114 1.91347 1.88786 1.98306 1.95853 1.83546 1.96953 1.84029 1.86312 1.91077 1.89000 1.96040 1.91277 1.88026 1.90945 1.93792 1.90226 1.93198 1.90645 1.91628 1.86740 1.97783 1.91801 1.91569 1.89961 1.89214 1.85643 1.93338 1.99242 1.90636 1.82528 1.89284 1.91021 1.81332 1.95411 1.93347 1.95753 1.93748 1.86933 1.94313 1.92442 1.90604 1.90858 1.91232 1.86780 1.84510 1.89749 1.95047 1.93935 1.95415 1.87742 2.04863 2.13568 2.09657 1.90537 1.95542 1.95715 1.89326 1.87090 1.87883 1.96807 1.88553 1.93672 1.89288 1.91793 1.85861 2.00178 1.87469 1.91848 1.88560 1.91102 1.86698 1.93527 1.92286 1.95492 1.87827 1.88484 1.88516 2.16824 2.09927 2.01076 2.02113 2.17051 2.09118 2.11661 2.14213 2.02344 2.12857 2.09235 2.06225 -3.10326 1.12521 -1.01944 -1.07150 3.10681 1.08271 2.91429 0.80942 -1.21467 0.95083 -1.15405 3.10504 1.02543 -3.13970 -1.05727 -3.09950 -0.98144 1.10098 -0.99667 1.12139 -3.07937 -0.56513 -2.68126 1.51650 -2.79821 1.36884 -0.71659 1.38869 -0.72744 -2.81287 0.98549 -1.11535 3.11857 2.90505 0.80422 -1.24506 -1.19909 2.98326 0.93399 -2.89396 -0.73965 1.29729 1.38025 -2.74863 -0.71168 -0.81221 1.34210 -2.90414 3.01805 -1.16766 0.94739 -1.13761 0.95987 3.07492 1.09962 -3.08609 -0.97104 3.11202 -0.91062 1.10821 0.97915 -3.04349 -1.02466 -1.09549 1.16506 -3.09929 -3.08957 1.07198 -0.97564 -0.98763 -3.10926 1.12630 1.10262 -1.01901 -3.06663 -0.85715 -2.94179 1.23083 -3.11213 1.08642 -1.02415 1.14378 -0.94085 -3.05142 0.89858 -1.23078 3.01664 -3.11706 1.03675 -0.99901 -1.10344 3.05038 1.01461 0.80036 -2.41420 2.87093 -0.34363 -1.33620 1.73243 2.86072 0.76476 -1.26054 0.77734 -1.31862 2.93926 -1.28060 2.90662 0.88132 1.09005 -3.11568 -1.01689 -3.08746 -1.01000 1.08878 -1.00929 1.06817 -3.11623 -0.93837 1.20123 -3.06960 1.15998 -2.98361 -0.97125 -3.08055 -0.94095 1.07141 2.52514 0.44167 -1.62790 0.40942 -1.67405 2.53957 -1.61549 2.58423 0.51466 0.09529 2.15091 -2.03249 2.20913 -2.01844 0.08134 -1.98360 0.07203 2.17181 0.92394 -1.16770 3.08415 3.05477 0.96313 -1.06820 -1.18631 3.00524 0.97390 -0.85491 1.23248 -3.02547 2.35793 -1.83786 0.18738 -0.09755 -3.12756 2.96913 -0.06089 -0.81009 2.36069 1.27981 -1.83259 -2.97598 0.19480 -2.98725 0.10726 0.04787 -3.14081 -2.83773 0.35170 0.27609 -2.81766 -0.04259 3.09239 3.12929 -0.01891 0.00004 0.00006 0.00000 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00004 0.00002 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 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0.00008 0.00024 -0.00012 -0.00011 0.00012 -0.00014 0.00002 0.00008 -0.00009 -0.00002 -0.00003 -0.00002 0.00008 0.00005 -0.00011 -0.00005 0.00004 0.00007 0.00000 0.00035 -0.00001 0.00005 -0.00015 -0.00030 0.00003 0.00007 -0.00016 0.00003 0.00000 0.00008 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00003 0.00003 0.00003 -0.00032 0.00009 0.00021 0.00004 -0.00006 0.00011 -0.00010 -0.00001 0.00013 -0.00012 -0.00001 0.00001 0.00014 -0.00014 0.00001 -0.00004 0.00013 -0.00005 -0.00009 0.00004 0.00016 -0.00001 0.00003 -0.00013 -0.00009 0.00004 -0.00006 0.00006 -0.00003 0.00005 -0.00001 -0.00001 0.00018 -0.00005 -0.00009 0.00022 -0.00010 -0.00013 -0.00001 0.00007 -0.00007 0.00004 0.00005 -0.00009 0.00060 0.00055 0.00048 -0.00014 -0.00001 -0.00010 -0.00027 -0.00013 -0.00023 -0.00010 0.00003 -0.00006 0.00023 0.00023 0.00033 0.00029 0.00030 0.00040 0.00014 0.00015 0.00024 0.00042 0.00046 0.00057 0.00038 0.00042 0.00053 0.00044 0.00048 0.00059 -0.00009 -0.00005 -0.00008 -0.00010 -0.00006 -0.00009 -0.00005 -0.00001 -0.00003 -0.00033 -0.00024 -0.00042 -0.00028 -0.00020 -0.00037 -0.00034 -0.00026 -0.00043 -0.00265 -0.00263 -0.00290 -0.00266 -0.00264 -0.00292 -0.00273 -0.00271 -0.00298 0.00031 -0.00004 0.00011 0.00013 -0.00022 -0.00007 0.00014 -0.00021 -0.00006 -0.00034 -0.00033 -0.00033 -0.00032 -0.00031 -0.00031 -0.00035 -0.00034 -0.00034 0.00031 0.00010 0.00023 0.00054 0.00033 0.00046 0.00049 0.00028 0.00041 -0.00019 -0.00019 -0.00010 -0.00043 -0.00043 -0.00034 -0.00036 -0.00036 -0.00027 -0.00067 -0.00060 -0.00061 -0.00053 -0.00060 -0.00052 -0.00002 0.00005 -0.00001 -0.00031 -0.00024 -0.00030 -0.00022 -0.00015 -0.00021 -0.00041 -0.00035 -0.00034 -0.00026 -0.00020 -0.00020 -0.00019 -0.00013 -0.00013 0.00025 0.00017 0.00023 0.00018 0.00009 0.00015 0.00024 0.00016 0.00022 0.00078 0.00067 0.00089 0.00045 0.00035 0.00057 0.00086 0.00076 0.00098 -0.00057 -0.00082 -0.00072 -0.00072 -0.00097 -0.00087 -0.00069 -0.00094 -0.00084 -0.00006 0.00003 -0.00007 -0.00006 0.00003 -0.00007 -0.00001 0.00007 -0.00002 0.00064 0.00057 0.00053 0.00057 0.00050 0.00046 0.00087 0.00046 0.00096 0.00054 0.00080 0.00101 0.00080 0.00100 0.00073 0.00093 -0.00006 -0.00033 0.00034 0.00007 -0.00078 -0.00051 -0.00098 -0.00071 -0.00028 -0.00029 -0.00007 -0.00009 2.77710 1.87018 2.40836 2.94782 2.91433 2.93554 2.10863 2.92092 2.93124 2.93161 2.95630 2.91883 2.09934 2.99470 2.94207 2.10917 2.90921 2.95579 2.95033 2.93464 2.09927 2.09145 2.09030 2.08980 2.95860 2.10568 2.96527 2.08683 2.09093 2.92133 2.09133 2.09732 2.08965 2.08898 2.86724 2.59385 2.08450 2.08486 2.08664 2.10077 2.08879 2.86607 2.10034 2.08747 2.08655 2.08712 2.08657 2.79034 2.07481 2.84654 2.56956 2.07159 2.07095 1.90277 1.97853 1.82065 1.84994 2.08629 1.85026 1.86309 1.88540 1.73291 1.98448 2.01270 1.93403 1.90808 1.89353 1.94554 1.90219 1.92107 1.91346 1.88789 1.98304 1.95853 1.83556 1.96930 1.84041 1.86320 1.91101 1.88987 1.96029 1.91288 1.88012 1.90947 1.93800 1.90217 1.93196 1.90642 1.91625 1.86748 1.97789 1.91790 1.91564 1.89965 1.89221 1.85643 1.93373 1.99241 1.90642 1.82513 1.89254 1.91025 1.81340 1.95395 1.93350 1.95753 1.93755 1.86931 1.94314 1.92442 1.90598 1.90857 1.91236 1.86783 1.84513 1.89718 1.95056 1.93957 1.95419 1.87737 2.04874 2.13559 2.09655 1.90549 1.95530 1.95714 1.89327 1.87104 1.87869 1.96808 1.88550 1.93685 1.89283 1.91785 1.85865 2.00193 1.87469 1.91851 1.88547 1.91093 1.86702 1.93521 1.92292 1.95489 1.87832 1.88484 1.88515 2.16842 2.09922 2.01067 2.02135 2.17041 2.09106 2.11660 2.14219 2.02337 2.12861 2.09239 2.06216 -3.10266 1.12576 -1.01896 -1.07164 3.10680 1.08261 2.91403 0.80929 -1.21490 0.95072 -1.15402 3.10498 1.02565 -3.13946 -1.05695 -3.09921 -0.98114 1.10138 -0.99653 1.12154 -3.07912 -0.56471 -2.68080 1.51706 -2.79783 1.36927 -0.71605 1.38913 -0.72696 -2.81228 0.98540 -1.11539 3.11849 2.90495 0.80415 -1.24515 -1.19913 2.98326 0.93396 -2.89428 -0.73990 1.29688 1.37997 -2.74883 -0.71205 -0.81255 1.34184 -2.90457 3.01540 -1.17029 0.94449 -1.14027 0.95723 3.07201 1.09689 -3.08880 -0.97402 3.11233 -0.91066 1.10832 0.97928 -3.04371 -1.02472 -1.09535 1.16485 -3.09935 -3.08991 1.07164 -0.97597 -0.98795 -3.10958 1.12600 1.10228 -1.01935 -3.06697 -0.85684 -2.94169 1.23105 -3.11159 1.08674 -1.02370 1.14427 -0.94057 -3.05102 0.89839 -1.23098 3.01653 -3.11749 1.03632 -0.99935 -1.10380 3.05002 1.01434 0.79969 -2.41479 2.87032 -0.34417 -1.33680 1.73190 2.86070 0.76481 -1.26055 0.77703 -1.31886 2.93897 -1.28082 2.90647 0.88111 1.08965 -3.11602 -1.01723 -3.08773 -1.01021 1.08859 -1.00948 1.06803 -3.11635 -0.93812 1.20140 -3.06937 1.16015 -2.98351 -0.97109 -3.08031 -0.94079 1.07163 2.52592 0.44234 -1.62701 0.40988 -1.67369 2.54014 -1.61463 2.58499 0.51564 0.09472 2.15009 -2.03321 2.20841 -2.01941 0.08048 -1.98429 0.07108 2.17097 0.92389 -1.16767 3.08409 3.05471 0.96316 -1.06827 -1.18632 3.00531 0.97388 -0.85427 1.23305 -3.02493 2.35851 -1.83736 0.18784 -0.09667 -3.12710 2.97009 -0.06034 -0.80929 2.36170 1.28061 -1.83158 -2.97525 0.19573 -2.98731 0.10693 0.04820 -3.14074 -2.83852 0.35119 0.27511 -2.81837 -0.04287 3.09210 3.12922 -0.01900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.005618 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.168694e-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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 22 22 10 48 21 4 5 11 23 8 10 15 6 12 24 7 9 25 14 17 18 9 26 27 28 29 13 30 13 31 32 16 33 34 35 36 16 19 37 38 39 40 41 20 42 43 44 45 46 21 47 21 22 49 50 1.4696 0.9896 1.2745 1.56 1.5422 1.5534 1.1158 1.5457 1.551 1.5514 1.5644 1.5446 1.1109 1.5848 1.5569 1.1161 1.5395 1.5643 1.5612 1.5529 1.1109 1.1068 1.1061 1.1059 1.5657 1.1143 1.5691 1.1043 1.1065 1.5459 1.1067 1.1098 1.1058 1.1054 1.5172 1.3726 1.1031 1.1032 1.1042 1.1117 1.1053 1.5166 1.1115 1.1046 1.1041 1.1044 1.1042 1.4766 1.0979 1.5063 1.3598 1.0962 1.0959 -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 = 0.0001|-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 = -0.0001|-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 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 A100 A101 A102 A103 A104 A105 A106 10 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 12 5 5 5 7 7 9 6 6 6 14 14 17 4 4 4 9 9 26 6 6 6 8 8 28 1 1 1 4 4 13 3 3 3 13 13 31 5 5 5 16 16 33 10 10 10 11 11 35 7 7 16 4 4 4 37 37 38 12 12 12 14 14 40 7 7 7 20 20 42 7 7 7 44 44 45 14 14 21 17 17 21 2 2 19 20 20 49 1 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 48 5 11 23 11 23 23 8 10 15 10 15 15 6 12 24 12 24 24 7 9 25 9 25 25 14 17 18 17 18 18 9 26 27 26 27 27 8 28 29 28 29 29 4 13 30 13 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 36 35 36 36 16 19 19 37 38 39 38 39 39 14 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 21 47 47 21 22 22 19 20 20 49 50 50 109.0059 113.364 104.3154 105.989 119.5288 106.0118 106.7576 108.0269 99.2847 113.7059 115.3275 110.807 109.321 108.4943 111.4597 108.9941 110.0731 109.6337 108.1662 113.6212 112.2154 105.1643 112.8458 105.441 106.7487 109.4791 108.2888 112.3224 109.5934 107.7309 109.4037 111.0345 108.9914 110.6945 109.2315 109.7946 106.9941 113.3216 109.894 109.7608 108.8395 108.4119 106.3653 110.7746 114.1575 109.2266 104.5811 108.4516 109.4471 103.8958 111.962 110.7797 112.1584 111.0092 107.1048 111.3329 110.2611 109.2079 109.3535 109.5681 107.0172 105.7164 108.7183 111.7536 111.1167 111.9645 107.5685 117.3777 122.3657 120.1244 109.1695 112.0375 112.1364 108.4756 107.1949 107.6491 112.762 108.0331 110.9657 108.4541 109.8895 106.4905 114.6933 107.4121 109.9209 108.0368 109.4933 106.9703 110.8828 110.1718 112.0086 107.6172 107.9936 108.0116 124.2312 120.2793 115.208 115.8023 124.3609 119.8159 121.2728 122.7348 115.9344 121.958 119.8827 118.1582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 48 48 48 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 8 8 8 10 10 10 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 19 19 19 7 7 16 16 7 7 42 42 43 43 14 14 47 47 17 17 22 22 17 17 21 1 1 1 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 4 13 30 8 10 15 8 10 15 8 10 15 6 12 24 6 12 24 6 12 24 13 31 32 13 31 32 13 31 32 9 26 27 9 26 27 9 26 27 1 13 30 1 13 30 1 13 30 37 38 39 37 38 39 37 38 39 7 9 25 7 9 25 7 9 25 16 33 34 16 33 34 16 33 34 14 17 18 14 17 18 14 17 18 8 28 29 8 28 29 8 28 29 16 19 16 19 16 19 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 6 28 29 6 28 29 6 28 29 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 40 41 14 40 41 14 40 41 12 40 41 12 40 41 21 47 21 47 21 22 21 22 21 22 2 20 2 20 2 19 2 19 49 50 49 -177.8037 64.4698 -58.4096 -61.3926 178.0068 62.0349 166.9768 46.3762 -69.5957 54.4785 -66.1221 177.9059 58.7527 -179.8914 -60.5773 -177.5882 -56.2324 63.0818 -57.1048 64.251 -176.4348 -32.3793 -153.6247 86.8889 -160.3257 78.4289 -41.0574 79.5663 -41.6791 -161.1655 56.4642 -63.9046 178.6807 166.447 46.0782 -71.3365 -68.7027 170.9284 53.5138 -165.8115 -42.3791 74.3295 79.0827 -157.4849 -40.7763 -46.536 76.8964 -166.395 172.9214 -66.9019 54.2815 -65.18 54.9968 176.1801 63.0035 -176.8198 -55.6364 178.3056 -52.1748 63.4959 56.101 -174.3794 -58.7086 -62.7667 66.7529 -177.5763 -177.0195 61.4197 -55.9002 -56.5868 -178.1476 64.5325 63.1756 -58.3852 -175.7051 -49.1112 -168.5522 70.5211 -178.312 62.247 -58.6797 65.534 -53.907 -174.8337 51.485 -70.5187 172.8405 -178.5947 59.4016 -57.2392 -63.2225 174.7738 58.133 45.8575 -138.3233 164.492 -19.6887 -76.5585 99.2607 163.9074 43.8175 -72.2236 44.5383 -75.5516 168.4073 -73.3732 166.5369 50.4958 62.4555 -178.5151 -58.2635 -176.8985 -57.869 62.3826 -57.8279 61.2016 -178.5468 -53.7647 68.8255 -175.8749 66.4618 -170.948 -55.6484 -176.5025 -53.9124 61.3872 144.6798 25.3058 -93.2717 23.4583 -95.9157 145.5068 -92.5607 148.0653 29.4878 5.4597 123.2382 -116.4533 126.5736 -115.6479 4.6606 -113.6517 4.1268 124.4354 52.9381 -66.904 176.709 175.0256 55.1836 -61.2035 -67.9704 172.1875 55.8005 -48.9829 70.6161 -173.3466 135.0996 -105.3014 10.7359 -5.5891 -179.1961 170.1186 -3.4885 -46.4149 135.2576 73.328 -104.9995 -170.5111 11.1614 -171.1566 6.1457 2.7426 -179.9551 -162.59 20.1511 15.8187 -161.4402 -2.4403 177.1808 179.2952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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8.035122 2.513017 1.545709 3.032178 2.598062 4.012303 0.000000 4.685550 6.680586 2.934692 2.554200 2.590966 1.556915 2.617582 1.552929 0.000000 1.469579 9.955769 2.370645 1.550998 3.813642 4.374817 5.927836 2.616482 3.958686 0.000000 3.755501 9.056188 1.553359 2.458633 2.674427 3.987132 5.296875 3.821613 4.421571 2.498896 0.000000 6.249604 6.082103 2.550880 3.957933 1.544598 2.547904 3.051870 4.437954 3.942553 4.909617 3.160164 0.000000 2.548380 10.311702 2.458833 2.465685 3.899689 4.931084 6.398741 3.866849 4.929348 1.565672 1.569141 4.636092 0.000000 7.839513 3.658884 4.402480 5.361778 2.977122 2.551253 1.539467 5.149186 3.953788 6.646587 5.481888 2.550836 6.810248 0.000000 2.819349 9.217096 2.605070 1.551377 3.154312 3.724342 4.922623 2.549434 3.117974 2.530729 3.063655 4.569698 3.078536 5.846209 0.000000 7.554988 4.888430 3.923853 5.143737 2.552041 2.982039 2.611534 5.374195 4.464344 6.288903 4.627404 1.545907 6.110583 1.517225 5.543825 0.000000 7.682801 3.736548 5.059080 5.395816 3.967014 2.552370 1.564262 4.486019 3.076261 6.748231 6.517285 4.385652 7.456926 2.536133 5.956283 3.929438 0.000000 7.284034 4.911604 4.633848 4.926985 3.259710 2.613162 1.561195 4.570108 3.119490 6.456870 5.813929 3.855559 6.892969 2.504234 4.845439 3.233167 2.550861 0.000000 9.114257 2.399661 5.677829 6.653511 4.314786 3.744294 2.552731 6.307597 5.064619 7.901407 6.744278 3.701747 8.079575 1.372623 7.196027 2.505289 2.851662 3.416325 0.000000 9.185151 2.443253 6.405316 6.859971 5.173499 3.925770 2.594080 6.000490 4.565283 8.223726 7.790634 5.282411 8.844427 2.918827 7.342744 4.431105 1.516624 3.207069 2.528784 0.000000 9.832864 1.274472 6.655411 7.413361 5.332563 4.396448 3.030894 6.786693 5.424045 8.718208 7.881596 4.998167 9.106222 2.518862 7.947540 3.893407 2.560836 3.753159 1.476582 1.506315 0.000000 10.091355 2.890217 7.578067 7.861737 6.380575 5.060575 3.765007 6.865557 5.415748 9.248066 9.003224 6.603054 9.982880 4.230723 8.250565 5.725370 2.544984 4.034688 3.758178 1.359754 2.480872 0.000000 4.006213 7.731289 1.115828 2.153519 2.138381 2.669770 4.149922 2.642206 3.171183 2.578482 2.158121 2.776620 2.818409 4.499556 3.524085 4.172243 5.004329 5.129326 5.632827 6.345644 6.558585 7.539347 0.000000 5.163040 6.907426 2.174303 2.835269 1.110904 2.202121 2.903708 3.435526 2.892068 4.152281 2.961420 2.165604 4.154713 3.328529 2.801028 2.799064 4.363672 2.953102 4.697505 5.486962 5.692068 6.606243 3.064867 0.000000 5.654165 5.557973 2.719350 3.379278 2.146277 1.116102 2.167795 2.831837 2.161291 4.471832 4.174876 2.708707 5.051556 2.776376 4.430520 3.276121 2.666708 3.530351 3.739007 3.996708 4.359990 5.176916 2.388749 3.078750 0.000000 3.543579 8.028893 2.764977 2.177340 3.436335 2.893737 4.338643 1.110868 2.186793 2.763027 4.058403 4.608940 4.031498 5.338505 3.501160 5.620146 4.603670 5.199631 6.378465 6.100465 6.828554 6.994681 2.419911 4.108593 2.677787 0.000000 3.092969 8.793375 3.492547 2.196193 4.037265 3.545871 4.804902 1.106772 2.191035 2.978265 4.637231 5.497121 4.404226 6.074332 2.753014 6.373288 5.118972 5.156086 7.206745 6.612428 7.555341 7.317311 3.677043 4.265098 3.839021 1.782599 0.000000 4.873764 6.992129 3.417427 2.856938 2.923898 2.195348 2.857269 2.178188 1.106134 4.351004 4.740184 4.342093 5.249341 4.256768 2.824895 4.703457 3.468355 2.756733 5.407603 4.827405 5.741159 5.556731 3.938132 2.790182 3.085920 3.089516 2.473259 0.000000 5.386087 6.414236 3.909765 3.498418 3.540278 2.193427 2.837943 2.172402 1.105859 4.760663 5.432298 4.728942 5.866185 4.261426 4.111904 5.074207 2.686783 3.435687 5.151362 4.146346 5.217289 4.819217 3.931168 3.910205 2.474743 2.470510 2.514692 1.770812 0.000000 2.116543 9.854989 2.693325 2.177428 4.137430 4.477777 6.062398 2.722386 4.122212 1.114275 3.017440 5.093717 2.203318 6.739721 3.479981 6.495012 6.700249 6.822951 7.894924 8.171903 8.654965 9.199664 2.409503 4.718173 4.300460 2.403663 3.147018 4.751222 4.748756 0.000000 4.631587 9.049963 2.217100 3.411748 3.119563 4.443106 5.657734 4.619856 5.137097 3.310796 1.104318 3.075657 2.233575 5.567353 4.154206 4.576269 6.863114 6.337017 6.717477 8.042068 7.947941 9.320655 2.406501 3.578897 4.432187 4.659864 5.519353 5.573388 6.084317 3.555086 0.000000 4.229735 9.224242 2.203819 2.936303 2.845995 4.312768 5.431182 4.363025 4.761699 3.209256 1.106494 3.293795 2.220694 5.572807 2.979120 4.574140 6.797733 5.673792 6.872365 7.999171 8.055462 9.190903 3.073474 2.720821 4.731008 4.817224 5.103860 4.842436 5.841116 3.942981 1.778379 0.000000 6.343226 6.975535 2.814681 4.268407 2.189630 3.515895 4.062198 5.066542 4.768245 5.018792 2.837486 1.106693 4.401736 3.493812 4.720020 2.179112 5.461180 4.638520 4.578605 6.319530 5.950597 7.631730 3.191647 2.493008 3.729641 5.289339 6.091614 5.058916 5.656055 5.316095 2.579399 2.758772 0.000000 6.393906 6.054779 2.755370 4.222877 2.178418 2.814116 3.440600 4.560955 4.216732 4.970100 3.399349 1.109841 4.746781 2.868214 5.143611 2.184228 4.489482 4.562907 3.785446 5.381178 5.032958 6.729013 2.519234 3.083633 2.508311 4.459146 5.664639 4.850354 4.863483 4.912521 3.081421 3.834219 1.781976 0.000000 2.591516 11.062237 3.243636 3.002449 4.529597 5.634488 7.034307 4.480503 5.517391 2.187525 2.221522 5.321038 1.105777 7.487720 3.070957 6.718649 8.167586 7.316500 8.802784 9.549017 9.841700 10.652398 3.814380 4.530795 5.913548 4.830667 4.847943 5.639506 6.498819 3.052792 2.950756 2.365383 4.967173 5.595209 0.000000 3.106284 10.871096 3.201742 3.383008 4.669491 5.668584 7.154339 4.624775 5.755082 2.226244 2.231979 5.180777 1.105424 7.449224 4.162384 6.711467 8.148356 7.793079 8.647969 9.518780 9.704490 10.691378 3.233586 5.067387 5.604647 4.557706 5.169950 6.197927 6.618935 2.405281 2.400564 2.996110 4.891188 5.093620 1.783992 0.000000 2.478420 10.002110 3.540500 2.178850 4.179382 4.524564 5.706968 2.823845 3.594165 2.780729 3.962296 5.635307 3.598014 6.770955 1.103073 6.585789 6.571312 5.557679 8.094204 7.983465 8.729823 8.777978 4.320795 3.851146 5.188718 3.773793 2.579109 3.223577 4.420193 3.710799 5.058924 3.932634 5.815551 6.154793 3.438515 4.614228 0.000000 3.876169 8.517370 2.942972 2.215470 2.916985 3.328163 4.247120 2.785775 2.765145 3.509975 3.632249 4.351098 4.007062 5.239641 1.103244 5.046618 5.326678 3.913154 6.572448 6.625709 7.259651 7.479219 3.905766 2.303920 4.239633 3.839452 3.031114 2.158846 3.752884 4.351846 4.654669 3.389410 4.606347 5.072572 4.039011 5.094539 1.790315 0.000000 3.058137 9.788274 2.848275 2.217415 3.473318 4.407252 5.558727 3.523600 4.080963 2.766194 2.725100 4.666300 2.740570 6.269800 1.104175 5.705989 6.749758 5.425999 7.641637 8.079512 8.536771 9.052393 3.861178 2.994828 5.098401 4.364428 3.799731 3.788007 5.126023 3.832671 3.803526 2.343963 4.553247 5.308573 2.432484 3.833554 1.776542 1.781857 0.000000 7.705204 5.359004 4.253459 5.328058 2.829541 3.424606 2.943651 5.680808 4.720802 6.548273 4.819697 2.165564 6.306947 2.146067 5.410976 1.111677 4.388351 2.991991 3.118607 4.836726 4.389886 6.022381 4.751386 2.620389 4.001929 6.118015 6.594086 4.701120 5.415315 6.926631 4.904548 4.512621 2.457729 3.084939 6.749647 7.017366 6.447493 4.784671 5.475788 0.000000 8.432447 4.843294 4.740147 6.080420 3.516704 3.974572 3.540923 6.353651 5.498984 7.104950 5.260563 2.198739 6.785415 2.159831 6.544283 1.105349 4.669784 4.201586 2.594730 4.928288 4.069060 6.215521 4.863013 3.817251 4.072585 6.495808 7.385405 5.795547 6.055064 7.243295 4.995470 5.219971 2.538692 2.509205 7.418655 7.266539 7.606580 6.101085 6.624256 1.776294 0.000000 7.513533 3.994306 4.916285 5.320742 4.050311 2.611183 2.173193 4.337928 3.183811 6.510500 6.392513 4.382643 7.256306 2.878139 6.149892 4.171815 1.111454 3.487867 3.115404 2.139938 2.909635 3.146170 4.619371 4.694649 2.250322 4.184843 5.036165 3.879836 2.708872 6.285132 6.640688 6.843373 5.488641 4.213857 8.076864 7.826170 6.759278 5.698930 6.954841 4.853011 4.813957 0.000000 7.468057 4.575944 5.325980 5.340683 4.378578 2.886593 2.201048 4.243423 2.817476 6.717336 6.832634 5.101123 7.603780 3.488444 5.778904 4.782937 1.104630 2.710973 3.907801 2.153705 3.487868 2.662244 5.344962 4.651348 3.156073 4.465769 4.655888 3.053961 2.168712 6.710441 7.323780 7.099491 6.144390 5.277857 8.247616 8.356983 6.230102 5.121295 6.680049 5.103195 5.624500 1.781077 0.000000 6.975208 5.618424 4.854691 4.792062 3.705899 2.889927 2.210288 4.250407 2.801047 6.339952 6.101533 4.621359 6.975442 3.479833 4.576875 4.235065 2.782647 1.104144 4.361477 3.591644 4.474133 4.164682 5.381134 3.346651 3.847632 4.986038 4.618775 2.180480 2.986709 6.738666 6.768502 5.985498 5.397693 5.291740 7.338071 7.928011 5.099349 3.603067 5.297268 4.000018 5.248001 3.722198 2.482538 0.000000 8.387286 4.317963 5.667108 6.028107 4.228719 3.568592 2.201430 5.628410 4.135072 7.553331 6.808438 4.562940 7.952031 2.724015 5.921676 3.605531 2.799648 1.104443 3.226124 2.892539 3.320936 3.537271 6.114498 3.926316 4.352243 6.206322 6.187479 3.781570 4.284777 7.895349 7.258056 6.626640 5.325994 5.240167 8.372123 8.835321 6.616035 4.955643 6.464121 3.298369 4.390412 3.846952 3.030391 1.782437 0.000000 7.041325 5.637475 4.337805 4.715518 2.951999 2.873851 2.224521 4.709757 3.465201 6.210926 5.289810 3.507430 6.439925 2.789020 4.423591 2.965018 3.530994 1.104164 3.869949 4.203872 4.509328 5.088253 5.019212 2.330465 3.888231 5.440292 5.331020 2.980730 4.061965 6.716688 5.829614 4.969128 4.071331 4.414220 6.752776 7.375779 5.228005 3.464724 4.810724 2.410483 3.954740 4.353237 3.745985 1.786486 1.786933 0.000000 9.824223 2.608028 6.247434 7.378663 4.921203 4.606495 3.552399 7.175957 6.021008 8.543270 7.139758 3.993807 8.554569 2.146919 7.934532 2.713084 3.938285 4.331223 1.097920 3.505492 2.183267 4.633740 6.175068 5.303807 4.530942 7.205489 8.127618 6.374667 6.178083 8.525864 6.962776 7.235330 4.697667 4.007017 9.280354 9.048598 8.890949 7.350257 8.269944 3.328319 2.332358 4.100429 5.003050 5.341197 4.079569 4.610938 0.000000 0.989608 11.882585 4.380383 3.342909 5.794929 6.276667 7.811740 4.099090 5.580551 2.021441 4.206751 6.910721 2.771579 8.632943 3.754144 8.290142 8.525013 8.219723 9.888776 10.030065 10.638835 10.957127 4.541977 6.000220 6.375562 4.205414 3.945309 5.836607 6.240797 2.368852 4.942233 4.744592 6.932325 6.963423 2.760876 2.994317 3.418146 4.832237 3.840756 8.485589 9.108797 8.278353 8.341160 7.942166 9.324003 7.967185 10.556755 0.000000 9.899071 3.983070 7.745081 7.810762 6.656458 5.243514 4.122326 6.685504 5.276133 9.192937 9.222423 7.108530 10.068194 4.907307 8.139937 6.380976 2.814810 4.249354 4.659593 2.151402 3.497759 1.096212 7.733128 6.837944 5.418393 6.854626 6.978712 5.344304 4.542012 9.155233 9.645193 9.424347 8.148268 7.263472 10.700411 10.812734 8.538924 7.372756 9.021089 6.627220 6.995150 3.416402 2.478602 4.087402 3.876927 5.342264 5.609243 10.775217 0.000000 11.152420 2.578703 8.516581 8.886049 7.260165 6.017261 4.639074 7.932696 6.476746 10.272979 9.900673 7.324978 10.947529 4.840094 9.262076 6.298928 3.531842 4.846502 4.102146 2.129505 2.678665 1.095899 8.465871 7.470093 6.101129 8.042284 8.407782 6.601698 5.907965 10.216928 10.156998 10.059604 8.321351 7.435461 11.622923 11.638939 9.820485 8.464564 10.024787 6.576142 6.642136 4.062611 3.752548 5.072130 4.173992 5.838011 4.789240 12.015451 1.880563 0.000000 0.7097353 0.1494781 0.1337981 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= 263 264 264 264 264 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 15855 LenP2D= 50659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.97D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.584612794159 -927.766355581776 -0.181742787617 -927.990141748732 -0.223786166956 -925.038190340889 2.951951407843 -927.747931396057 -2.709741055168 -928.069032233263 -0.321100837206 -928.084286227678 -0.015253994414 -928.085041278510 -0.000755050833 -928.085318372795 -0.000277094285 -928.085322744771 -0.000004371977 -928.085616535792 -0.000293791020 -928.085617204077 -0.000000668286 -928.085617004075 0.000000200002 -928.085617587861 -0.000000583786 -928.085617616833 -0.000000028971 -928.085617619742 -0.000000002910 -928.085617619913 -0.000000000171 -928.085617619954 -0.000000000041 -928.085617620 18 9.241749315297e+02 -6.030131889688e+03 2.242487130494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20946888e+00 1.72427650e-01 3.25891559e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007555258 -0.019466483 0.012367867 0.078914129 0.018287129 -0.018704761 -0.001262977 -0.004376414 0.004419247 -0.003047261 0.004821996 -0.018642969 -0.001201663 0.003642680 -0.008165040 -0.001877036 0.001139173 0.003140235 0.003569443 -0.001221121 -0.009552868 -0.004042773 -0.006662983 0.001613230 0.003694504 -0.007629797 0.000305257 0.005951181 0.001186341 0.005347161 0.003275238 0.007895645 0.000827941 -0.005660999 0.003294002 0.004106021 -0.003840064 0.005427836 -0.003400097 -0.017500216 -0.000509971 0.003195610 -0.003390741 -0.001393495 0.004003595 0.002234583 0.012761736 0.003433632 -0.005047342 -0.007242699 -0.000949997 0.000166896 -0.002829569 0.006689178 0.021605079 0.000819534 -0.009210851 -0.013255081 0.012490226 -0.004744706 -0.064485002 -0.017561669 0.016682187 0.019477664 -0.014649029 0.005852837 -0.000625841 -0.002476512 0.004089214 -0.000555858 0.002022377 -0.004307016 -0.000740697 0.001061103 0.003623132 0.000246812 0.003073684 -0.002933558 0.000527100 -0.001331452 0.000961203 -0.000283377 0.000100956 -0.003415327 -0.000837368 0.000008614 -0.000158460 0.006682238 0.003471290 -0.003999251 0.000945331 0.002775810 -0.000971567 0.000994330 -0.000254386 0.002532197 0.000021440 0.000282694 0.001192081 0.000448288 -0.002370213 -0.001671484 -0.000649707 -0.002273699 0.001238157 -0.001447465 0.001656371 -0.003623192 -0.000198797 -0.001095877 -0.001095208 0.004634584 0.000178607 0.002721271 -0.002404635 0.005028614 0.003642243 -0.003131772 -0.000893385 -0.000625582 0.002198975 -0.003421436 0.000530337 -0.001707999 0.003275325 0.000875479 0.002586790 0.001649543 0.001085475 -0.000995035 -0.005096473 0.000830311 0.004388737 0.000712368 0.000960879 -0.002566014 0.003697664 0.003661797 -0.000530435 0.004977494 0.000589514 -0.012395823 0.001101799 -0.004945697 -0.008483145 -0.010180467 0.000434279 0.007157040 0.006096516 0.000166067 0.078914129 0.010439924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.101427933563 -928.101449032117 -0.000021098554 -928.101448641214 0.000000390904 -928.101449139733 -0.000000498519 -928.101449185965 -0.000000046232 -928.101449192913 -0.000000006948 -928.101449193400 -0.000000000487 -928.101449193496 -0.000000000096 -928.101449193455 0.000000000041 -928.101449193 9 9.232254883703e+02 -5.982995598171e+03 2.219426271980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759088 -18.735933 -9.972338 -9.947286 -9.931120 -9.930522 -9.914565 -9.909230 -9.907974 -9.906552 -9.904510 -9.904460 -9.901266 -9.900690 -9.900282 -9.898404 -9.896289 -9.895964 -9.893920 -9.892510 -9.890476 -9.875426 -0.926708 -0.926599 -0.797067 -0.776765 -0.736295 -0.723571 -0.702525 -0.693299 -0.661746 -0.649445 -0.624685 -0.615379 -0.608408 -0.600136 -0.557703 -0.545521 -0.539228 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0.346613 0.352030 0.355207 0.362656 0.365124 0.370158 0.375176 0.378036 0.385702 0.390849 0.398422 0.404252 0.416331 0.425599 0.426244 0.428792 0.441441 0.443323 0.449072 0.456779 0.462121 0.470613 0.472518 0.474215 0.484246 0.505665 0.509156 0.520994 0.526417 0.532402 0.544765 0.551327 0.560709 0.568687 0.571131 0.575234 0.580071 0.586520 0.604320 0.608218 0.625163 0.628518 0.653864 0.660634 0.693553 0.698921 0.703328 0.720844 0.738881 0.756434 0.790039 0.805039 0.810203 0.818423 0.839848 0.856664 0.858990 0.881841 0.884622 0.900348 0.911670 0.924757 0.938099 0.939575 0.954293 0.965540 0.973037 0.980677 0.998026 1.001601 1.020167 1.027069 1.041263 1.051998 1.062780 1.078427 1.087241 1.100604 1.104387 1.104951 1.121480 1.128382 1.139931 1.147690 1.156448 1.170340 1.181665 1.187573 1.214278 1.223252 1.223492 1.233675 1.247649 1.263327 1.268129 1.303662 1.307604 1.319361 1.357018 1.371225 1.386830 1.453893 1.463862 1.483125 1.535939 1.631966 1.645253 1.722673 1.803129 22.365441 22.475168 22.523324 22.573252 22.597298 22.603087 22.608784 22.630169 22.638656 22.655803 22.665818 22.677592 22.695608 22.702007 22.711754 22.715679 22.743084 22.749950 22.765537 22.793791 41.558936 41.574144 29.117858 29.117354 15.955290 15.959345 15.954917 15.958205 15.954064 15.957935 15.955937 15.957873 15.955380 15.956906 15.952577 15.956874 15.956475 15.954811 15.957701 15.957088 15.956722 15.955661 15.956907 15.955785 2.607469 2.526592 1.319377 1.381892 1.448138 1.400429 1.504743 1.458960 1.515430 1.449694 1.411025 1.519870 1.411727 1.470838 1.387883 1.497505 1.369258 1.430070 1.415322 1.197823 1.363607 1.359007 1.081885 1.074276 1.146651 1.106222 1.069475 1.132630 1.207563 1.116697 1.166975 1.137189 1.241804 1.177818 1.259874 1.632594 1.300424 1.270863 1.275913 1.265265 1.216519 1.232950 1.230692 1.283866 1.452026 1.352081 1.302370 1.483184 1.322851 1.375086 1.375834 1.401328 1.254384 1.475172 1.577330 1.473122 1.233150 1.563461 2.196355 2.338543 1.735632 1.417324 1.404544 1.713157 1.099900 1.144324 1.111991 1.148458 1.239117 1.084310 1.158831 1.208923 1.132334 1.193411 1.209983 1.329344 1.259990 1.194511 1.105101 1.199246 1.297479 1.283059 1.414124 1.365877 1.177574 1.119424 1.370022 1.350963 1.154425 1.371127 1.407482 1.371310 1.376313 1.282710 1.244670 1.271390 1.281515 1.466664 1.344468 1.271668 1.423531 1.460939 1.351016 1.583332 1.468069 1.437302 1.417868 1.371202 1.354424 1.390085 1.629824 1.646360 1.697501 1.411105 1.522076 1.678428 1.846088 1.614629 1.516980 1.470405 1.965442 1.683175 1.723456 2.090317 2.152755 1.723985 1.748168 1.861349 1.643348 1.922852 2.065848 1.782329 2.120210 2.203313 2.114456 2.069340 2.015285 2.333781 2.037995 2.359679 2.274223 2.292817 2.217604 1.983670 2.101851 2.113448 1.889320 2.169374 2.220907 2.391578 2.275388 1.969649 2.038560 1.840053 2.495601 2.134028 2.181499 2.176823 2.054017 2.166043 2.331088 2.055510 1.965349 2.173452 2.217753 2.215222 2.149763 2.286088 1.914394 1.962198 2.179539 2.217210 2.299158 2.447229 2.372306 2.435254 2.543294 2.424961 2.710905 2.694349 2.720094 2.762508 2.528879 2.871770 2.874903 2.870372 2.884481 3.009669 2.969484 3.056526 2.906145 2.961031 2.948854 2.883315 3.031162 2.876826 2.823062 2.920865 2.807435 2.984859 2.778335 2.811369 2.705434 2.817430 2.797502 2.686387 2.735636 2.682645 2.741416 2.745873 2.902594 2.677030 2.812223 2.724892 2.747527 2.735178 2.775940 2.777747 2.833248 2.917382 2.793173 2.934956 2.892739 2.899161 2.981109 3.290069 2.991376 3.128707 3.481718 3.402543 5.027370 4.959462 57.414448 57.417770 57.406660 57.407434 57.408152 57.411267 57.406532 57.396212 57.402438 57.403781 57.392586 57.397454 57.397047 57.376964 57.391832 57.392170 57.397039 57.393842 57.393301 57.405454 105.844859 105.842573 9.232254883703D+02 PT5132.100S Fri Feb 9 04:54:28 2018 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451154 -0.185239 -0.150369 0.445487 -0.126619 -0.107858 0.207661 -0.547212 -0.547356 -0.219973 -0.584547 -0.498072 -0.460889 0.612683 -0.842715 -0.659392 -0.706120 -0.817863 -0.627368 0.521764 -0.034603 -0.781557 0.219662 0.251591 0.221254 0.205935 0.223769 0.216975 0.227826 0.225500 0.217741 0.230583 0.227165 0.222263 0.224576 0.209513 0.267972 0.216850 0.226248 0.228644 0.236093 0.235535 0.229063 0.230196 0.248859 0.222161 0.261892 0.339354 0.233367 0.260724 0.00000 -9.93052 -9.91457 -9.90923 -9.90797 -9.90655 -9.90451 -9.90446 -9.90127 -9.90069 -9.90028 -9.89840 -9.89629 -9.89596 -9.89392 -9.89251 -9.89048 -9.87543 -0.92671 -0.92660 -0.79707 -0.77677 -0.73630 -0.72357 -0.70253 -0.69330 -0.66175 -0.64945 -0.62469 -0.61538 -0.60841 -0.60014 -0.55770 -0.54552 -0.53923 -0.51567 -0.50943 -0.48522 -0.47263 -0.45400 -0.44005 -0.43385 -0.43137 -0.42456 -0.40677 -0.40211 -0.39699 -0.38956 -0.38021 -0.37469 -0.37324 -0.37069 -0.36081 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13234 0.85943 0.94469 0.91558 1.00623 1.19360 1.23950 0.24201 0.46058 0.45449 1.13255 0.85914 0.97622 0.86739 1.06139 1.33371 0.96380 0.24057 0.44361 0.35502 1.17434 0.81391 0.71583 0.61961 0.86866 0.85412 0.89080 0.03914 0.03788 0.13007 1.17436 0.81388 0.72172 0.50815 0.85642 0.86540 0.85556 -0.06748 -0.04142 -0.10193 1.17430 0.81392 0.71691 0.61583 0.86623 0.85831 0.89834 0.04112 0.02937 0.13994 1.17437 0.81394 0.71681 0.63140 0.84395 0.86424 0.88954 -0.01464 0.04246 0.11253 1.17437 0.81373 0.71331 0.64668 0.86424 0.85036 0.85441 0.03865 -0.05660 -0.08921 1.17429 0.81410 0.71979 0.66722 0.85983 0.90178 0.89565 0.10657 0.18420 0.20227 1.17426 0.81411 0.71750 0.66753 0.87255 0.87767 0.91430 0.11955 0.16300 0.21482 1.17449 0.81391 0.73683 0.60719 0.80764 0.80308 0.91460 0.06078 0.06206 0.21799 1.17429 0.81418 0.71999 0.65198 0.84170 0.89632 0.91715 0.08855 0.18186 0.26889 1.17428 0.81415 0.72071 0.65632 0.86305 0.89162 0.90623 0.07439 0.15918 0.21656 1.17431 0.81417 0.72106 0.63502 0.88187 0.85388 0.91611 0.17028 0.10191 0.18879 1.17453 0.81375 0.76234 0.39333 0.91250 0.89869 0.71162 -0.12994 -0.25297 0.14551 1.17421 0.81425 0.72025 0.73172 0.92470 0.92956 0.86321 0.22965 0.27435 0.15641 1.17424 0.81411 0.71926 0.69834 0.88330 0.89147 0.90922 0.15520 0.17020 0.22671 1.17425 0.81404 0.71848 0.71885 0.86596 0.90769 0.90497 0.10519 0.22660 0.24738 1.17424 0.81419 0.72090 0.73523 0.93119 0.92099 0.85601 0.25024 0.24127 0.15169 1.17437 0.81391 0.74591 0.62738 0.90702 0.92448 0.79263 0.12964 0.22053 0.25383 1.17444 0.81386 0.75849 0.36961 0.90611 0.90617 0.76042 -0.25118 -0.14941 0.19650 1.17459 0.81375 0.78719 0.39136 0.86093 0.93000 0.69112 0.06714 0.12467 0.18295 1.17443 0.81410 0.75358 0.67776 0.95721 0.93091 0.72070 0.23332 0.23068 0.25711 0.51600 0.26601 0.51768 0.24197 0.51391 0.29190 0.51378 0.29397 0.51348 0.25831 0.51699 0.26448 0.51796 0.25816 0.51810 0.27934 0.51688 0.26973 0.51555 0.25425 0.51608 0.25801 0.51351 0.27017 0.51121 0.26093 0.51569 0.28298 0.50805 0.23504 0.51481 0.27193 0.51377 0.26273 0.50911 0.26719 0.51388 0.24988 0.50920 0.25891 0.51440 0.26055 0.51201 0.25989 0.51000 0.24660 0.51311 0.26878 0.51118 0.23599 0.49003 0.17166 0.51364 0.26003 0.50760 0.22767 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.448445 -0.233385 -0.144354 0.415333 -0.154270 -0.074612 0.190057 -0.525710 -0.535283 -0.198568 -0.554912 -0.476492 -0.457407 0.570646 -0.818315 -0.642033 -0.683409 -0.795948 -0.589713 0.514992 -0.023710 -0.749808 0.217983 0.240354 0.194188 0.192254 0.228209 0.218529 0.223882 0.202568 0.213395 0.230196 0.225916 0.216324 0.227866 0.201331 0.256909 0.213255 0.223505 0.223698 0.236237 0.231895 0.225050 0.228095 0.243397 0.218106 0.252836 0.338313 0.226330 0.264727 0.00000 -2.21684146e+00 1.72691214e-01 3.39618380e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6346 0.4389 0.0863 5.6524 -162.4945 -129.8109 -132.0770 -12.2374 13.0868 1.6059 -21.0337 11.6499 9.3839 -12.2374 13.0868 1.6059 -263.8223 10.3071 -16.0884 38.5270 -18.7312 -11.7775 -8.6949 4.1369 -1.8063 -3.3418 -9137.3038 -1658.9885 -632.6393 -266.5095 469.2175 11.1493 -11.6344 -2.9169 6.4649 -1700.5979 -1501.0089 -395.9466 50.4759 -0.0811 22.0171 0 -928.1014492 4.365E-9 2.152E-5 -15.6380618,8.6613927,6.9766692,-9.0982119,9.7297095,1.1939546 C01 [X(C20H28O2)] -2.2168415 0.1726912 0.0339618 @ -0.000006000 0.000002791 0.000012352 0.000003610 0.000008288 0.000015429 0.000017064 -0.000056233 0.000039647 0.000067919 0.000042898 0.000019913 0.000026095 0.000033486 -0.000029620 0.000041314 -0.000023188 0.000016496 -0.000029977 -0.000027152 -0.000084760 -0.000019094 -0.000004614 0.000013707 0.000026421 0.000005297 0.000011675 -0.000029329 -0.000037210 0.000014072 -0.000026162 0.000011473 -0.000026099 0.000012932 -0.000010201 0.000016865 0.000000829 0.000007902 0.000016722 0.000020228 0.000016077 -0.000001578 -0.000030682 -0.000013479 -0.000017615 -0.000021441 0.000060755 -0.000026147 -0.000066284 0.000006622 0.000024880 -0.000004138 0.000005711 0.000046517 -0.000002152 -0.000047241 0.000033159 -0.000024188 0.000028257 0.000013761 0.000019125 -0.000002418 -0.000073934 0.000018917 0.000006474 -0.000001156 -0.000003766 0.000002787 -0.000019041 -0.000008952 0.000003225 0.000010833 0.000003671 -0.000005280 -0.000023400 0.000004301 -0.000000919 -0.000003958 0.000010926 0.000018828 0.000016037 0.000008136 0.000006459 0.000014129 0.000020052 -0.000002545 0.000005494 0.000011069 -0.000001449 0.000005305 -0.000003902 -0.000027533 0.000003484 0.000003078 0.000003318 -0.000001701 0.000000675 -0.000006282 -0.000010149 -0.000004894 -0.000012543 -0.000007421 -0.000003483 -0.000015892 -0.000013427 -0.000011618 -0.000003703 -0.000013276 0.000004825 0.000012467 0.000008615 0.000007898 -0.000000585 0.000000172 0.000019682 0.000024994 0.000013634 -0.000004358 0.000001027 -0.000010382 0.000005606 -0.000011465 -0.000014002 0.000005747 0.000004007 0.000005231 0.000001823 -0.000006000 0.000014160 -0.000007527 0.000005197 0.000000280 0.000000533 0.000010020 -0.000000059 0.000003726 0.000004136 -0.000009662 0.000002522 0.000010398 0.000001790 -0.000054168 -0.000020780 -0.000017121 0.000000755 -0.000005856 0.000011423 -0.000007361 -0.000000323 -0.000001271 272.21279999999985 AuxInfo=1/0/N:22,15,18,16,12,11,13,9,8,19,17,20,14,5,3,6,21,10,4,7,2,1/CRV:1.3,10.3,12.3,13.3,17.3,21.1/rA:50OO1CCCCCCCCCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s4;s12s14;s7;s7;s14;s17;s2s19s20;s20;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000251525 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,15,18,16,12,11,13,9,8,19,17,20,14,5,3,6,21,10,4,7,2,1/CRV:1.3,10.3,12.3,13.3,17.3,21.1/rA:50OO1CCCCCCCCCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s4;s12s14;s7;s7;s14;s17;s2s19s20;s20;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27737.inp" -scrdir="/scratch/" chk=000251525-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 000251525 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000102 0.000028 0.022070 0.003955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.2424522933 276 640 276 82 82 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 50 50 50 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 0 0 272.21279999999985 AuxInfo=1/0/N:22,15,18,16,12,11,13,9,8,19,17,20,14,5,3,6,21,10,4,7,2,1/CRV:1.3,10.3,12.3,13.3,17.3,21.1/rA:50OO1CCCCCCCCCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s4;s12s14;s7;s7;s14;s17;s2s19s20;s20;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.089524 0.000000 3.709539 7.872979 0.000000 2.486398 8.674803 1.560004 0.000000 5.020939 6.553077 1.542171 2.592304 0.000000 5.449492 5.660055 2.521154 3.017898 1.564399 0.000000 6.949409 4.301517 3.965055 4.507762 2.635523 1.584850 0.000000 3.253421 8.035122 2.513017 1.545709 3.032178 2.598062 4.012303 0.000000 4.685550 6.680586 2.934693 2.554200 2.590966 1.556915 2.617582 1.552929 0.000000 1.469579 9.955769 2.370644 1.550998 3.813641 4.374816 5.927836 2.616483 3.958687 0.000000 3.755501 9.056187 1.553359 2.458633 2.674426 3.987132 5.296875 3.821613 4.421571 2.498896 0.000000 6.249604 6.082102 2.550881 3.957933 1.544599 2.547904 3.051870 4.437954 3.942553 4.909617 3.160164 0.000000 2.548380 10.311702 2.458832 2.465685 3.899689 4.931084 6.398741 3.866849 4.929349 1.565671 1.569140 4.636092 0.000000 7.839513 3.658884 4.402480 5.361778 2.977122 2.551253 1.539467 5.149186 3.953788 6.646586 5.481888 2.550835 6.810247 0.000000 2.819349 9.217096 2.605070 1.551377 3.154312 3.724342 4.922623 2.549434 3.117974 2.530728 3.063655 4.569698 3.078535 5.846209 0.000000 7.554988 4.888430 3.923853 5.143737 2.552041 2.982039 2.611534 5.374194 4.464344 6.288902 4.627404 1.545906 6.110582 1.517225 5.543824 0.000000 7.682801 3.736547 5.059081 5.395816 3.967014 2.552370 1.564261 4.486019 3.076261 6.748232 6.517285 4.385652 7.456926 2.536132 5.956284 3.929438 0.000000 7.284034 4.911604 4.633848 4.926985 3.259710 2.613162 1.561195 4.570108 3.119489 6.456869 5.813928 3.855558 6.892968 2.504233 4.845439 3.233167 2.550861 0.000000 9.114257 2.399660 5.677829 6.653511 4.314787 3.744295 2.552731 6.307597 5.064620 7.901407 6.744278 3.701747 8.079575 1.372624 7.196027 2.505289 2.851662 3.416326 0.000000 9.185151 2.443254 6.405317 6.859970 5.173499 3.925770 2.594079 6.000489 4.565282 8.223725 7.790634 5.282411 8.844427 2.918827 7.342744 4.431105 1.516623 3.207069 2.528785 0.000000 9.832864 1.274472 6.655412 7.413361 5.332564 4.396449 3.030894 6.786693 5.424045 8.718208 7.881596 4.998167 9.106222 2.518862 7.947541 3.893407 2.560836 3.753159 1.476582 1.506316 0.000000 10.091355 2.890216 7.578067 7.861736 6.380575 5.060574 3.765006 6.865556 5.415748 9.248065 9.003223 6.603053 9.982879 4.230723 8.250565 5.725369 2.544983 4.034688 3.758178 1.359753 2.480872 0.000000 4.006213 7.731288 1.115828 2.153519 2.138381 2.669770 4.149922 2.642206 3.171183 2.578482 2.158121 2.776621 2.818409 4.499556 3.524084 4.172242 5.004329 5.129326 5.632827 6.345644 6.558585 7.539346 0.000000 5.163040 6.907426 2.174304 2.835269 1.110904 2.202121 2.903708 3.435526 2.892068 4.152281 2.961420 2.165604 4.154713 3.328528 2.801028 2.799063 4.363671 2.953101 4.697505 5.486961 5.692068 6.606242 3.064868 0.000000 5.654164 5.557974 2.719350 3.379277 2.146277 1.116102 2.167795 2.831837 2.161291 4.471832 4.174875 2.708707 5.051555 2.776376 4.430519 3.276121 2.666709 3.530351 3.739008 3.996709 4.359991 5.176916 2.388748 3.078750 0.000000 3.543579 8.028893 2.764976 2.177340 3.436335 2.893737 4.338643 1.110868 2.186793 2.763027 4.058403 4.608941 4.031498 5.338504 3.501160 5.620145 4.603670 5.199630 6.378465 6.100464 6.828554 6.994680 2.419910 4.108593 2.677786 0.000000 3.092968 8.793376 3.492547 2.196192 4.037264 3.545871 4.804903 1.106772 2.191035 2.978264 4.637230 5.497122 4.404226 6.074332 2.753014 6.373288 5.118973 5.156086 7.206746 6.612429 7.555342 7.317312 3.677042 4.265098 3.839021 1.782599 0.000000 4.873764 6.992128 3.417427 2.856938 2.923898 2.195347 2.857269 2.178188 1.106134 4.351004 4.740184 4.342093 5.249341 4.256767 2.824895 4.703456 3.468355 2.756732 5.407603 4.827404 5.741159 5.556730 3.938132 2.790181 3.085920 3.089516 2.473260 0.000000 5.386087 6.414236 3.909765 3.498417 3.540278 2.193426 2.837943 2.172402 1.105858 4.760663 5.432297 4.728942 5.866184 4.261425 4.111904 5.074206 2.686783 3.435687 5.151363 4.146346 5.217290 4.819216 3.931167 3.910205 2.474743 2.470510 2.514692 1.770811 0.000000 2.116543 9.854988 2.693324 2.177427 4.137429 4.477776 6.062397 2.722386 4.122212 1.114275 3.017439 5.093717 2.203318 6.739720 3.479980 6.495011 6.700249 6.822950 7.894924 8.171903 8.654965 9.199663 2.409502 4.718173 4.300459 2.403662 3.147017 4.751221 4.748755 0.000000 4.631587 9.049963 2.217100 3.411748 3.119563 4.443106 5.657734 4.619856 5.137098 3.310796 1.104318 3.075657 2.233574 5.567353 4.154206 4.576268 6.863114 6.337016 6.717477 8.042068 7.947941 9.320654 2.406502 3.578898 4.432186 4.659864 5.519352 5.573388 6.084316 3.555086 0.000000 4.229736 9.224242 2.203819 2.936303 2.845995 4.312768 5.431182 4.363025 4.761700 3.209256 1.106495 3.293794 2.220694 5.572806 2.979119 4.574139 6.797733 5.673791 6.872365 7.999170 8.055462 9.190902 3.073475 2.720821 4.731007 4.817224 5.103860 4.842436 5.841115 3.942982 1.778379 0.000000 6.343226 6.975535 2.814682 4.268408 2.189631 3.515896 4.062198 5.066542 4.768246 5.018792 2.837486 1.106693 4.401736 3.493813 4.720019 2.179112 5.461180 4.638520 4.578605 6.319531 5.950598 7.631730 3.191648 2.493009 3.729641 5.289339 6.091614 5.058917 5.656055 5.316095 2.579399 2.758772 0.000000 6.393906 6.054779 2.755371 4.222877 2.178417 2.814116 3.440600 4.560955 4.216732 4.970099 3.399349 1.109841 4.746781 2.868213 5.143611 2.184227 4.489481 4.562906 3.785446 5.381178 5.032957 6.729012 2.519234 3.083633 2.508310 4.459146 5.664639 4.850354 4.863483 4.912521 3.081421 3.834219 1.781976 0.000000 2.591516 11.062238 3.243636 3.002450 4.529597 5.634489 7.034308 4.480503 5.517392 2.187525 2.221523 5.321039 1.105777 7.487720 3.070956 6.718649 8.167587 7.316500 8.802785 9.549017 9.841701 10.652397 3.814381 4.530796 5.913548 4.830668 4.847943 5.639507 6.498820 3.052792 2.950757 2.365384 4.967173 5.595209 0.000000 3.106283 10.871096 3.201742 3.383008 4.669491 5.668584 7.154339 4.624775 5.755083 2.226244 2.231980 5.180778 1.105424 7.449225 4.162383 6.711467 8.148356 7.793079 8.647970 9.518780 9.704490 10.691378 3.233587 5.067388 5.604647 4.557706 5.169950 6.197928 6.618935 2.405282 2.400564 2.996111 4.891188 5.093620 1.783993 0.000000 2.478420 10.002110 3.540499 2.178850 4.179382 4.524564 5.706968 2.823845 3.594165 2.780729 3.962295 5.635307 3.598013 6.770955 1.103073 6.585789 6.571313 5.557678 8.094204 7.983465 8.729824 8.777978 4.320795 3.851146 5.188717 3.773793 2.579109 3.223578 4.420193 3.710798 5.058924 3.932634 5.815550 6.154793 3.438515 4.614227 0.000000 3.876169 8.517370 2.942972 2.215471 2.916986 3.328163 4.247121 2.785775 2.765145 3.509975 3.632249 4.351098 4.007061 5.239641 1.103244 5.046618 5.326678 3.913154 6.572449 6.625709 7.259651 7.479219 3.905766 2.303920 4.239633 3.839452 3.031114 2.158847 3.752883 4.351846 4.654669 3.389410 4.606347 5.072572 4.039011 5.094539 1.790314 0.000000 3.058137 9.788274 2.848275 2.217416 3.473319 4.407253 5.558728 3.523600 4.080963 2.766194 2.725100 4.666300 2.740569 6.269800 1.104175 5.705989 6.749759 5.425999 7.641638 8.079513 8.536771 9.052393 3.861179 2.994828 5.098401 4.364428 3.799731 3.788008 5.126023 3.832670 3.803526 2.343963 4.553247 5.308573 2.432484 3.833553 1.776542 1.781857 0.000000 7.705203 5.359004 4.253459 5.328057 2.829541 3.424606 2.943650 5.680808 4.720802 6.548272 4.819696 2.165563 6.306946 2.146067 5.410975 1.111677 4.388350 2.991991 3.118607 4.836726 4.389886 6.022380 4.751386 2.620388 4.001929 6.118014 6.594086 4.701119 5.415314 6.926630 4.904547 4.512620 2.457729 3.084938 6.749646 7.017366 6.447493 4.784670 5.475788 0.000000 8.432446 4.843294 4.740147 6.080420 3.516704 3.974572 3.540923 6.353650 5.498984 7.104949 5.260562 2.198738 6.785414 2.159830 6.544283 1.105349 4.669783 4.201586 2.594730 4.928287 4.069060 6.215520 4.863013 3.817250 4.072584 6.495807 7.385404 5.795546 6.055063 7.243294 4.995469 5.219971 2.538692 2.509205 7.418655 7.266539 7.606580 6.101084 6.624256 1.776294 0.000000 7.513533 3.994306 4.916285 5.320742 4.050311 2.611183 2.173193 4.337928 3.183811 6.510500 6.392512 4.382644 7.256305 2.878139 6.149892 4.171815 1.111455 3.487867 3.115405 2.139938 2.909636 3.146170 4.619370 4.694649 2.250323 4.184842 5.036166 3.879836 2.708872 6.285132 6.640688 6.843373 5.488641 4.213857 8.076864 7.826170 6.759279 5.698930 6.954842 4.853011 4.813957 0.000000 7.468057 4.575944 5.325980 5.340682 4.378578 2.886593 2.201048 4.243422 2.817476 6.717336 6.832633 5.101124 7.603780 3.488444 5.778904 4.782937 1.104630 2.710974 3.907802 2.153705 3.487869 2.662244 5.344962 4.651347 3.156073 4.465768 4.655889 3.053961 2.168712 6.710440 7.323779 7.099491 6.144390 5.277857 8.247617 8.356983 6.230102 5.121295 6.680049 5.103195 5.624500 1.781077 0.000000 6.975207 5.618424 4.854691 4.792062 3.705899 2.889927 2.210288 4.250406 2.801047 6.339952 6.101533 4.621359 6.975441 3.479833 4.576875 4.235065 2.782647 1.104144 4.361478 3.591644 4.474133 4.164682 5.381134 3.346650 3.847632 4.986037 4.618775 2.180480 2.986709 6.738666 6.768501 5.985498 5.397694 5.291740 7.338071 7.928011 5.099349 3.603067 5.297268 4.000018 5.248000 3.722199 2.482538 0.000000 8.387286 4.317962 5.667108 6.028107 4.228719 3.568592 2.201429 5.628410 4.135071 7.553331 6.808437 4.562939 7.952031 2.724014 5.921676 3.605531 2.799647 1.104444 3.226124 2.892539 3.320935 3.537270 6.114497 3.926315 4.352243 6.206321 6.187480 3.781569 4.284777 7.895348 7.258056 6.626640 5.325994 5.240166 8.372124 8.835321 6.616036 4.955643 6.464121 3.298368 4.390411 3.846952 3.030392 1.782438 0.000000 7.041324 5.637475 4.337805 4.715518 2.951999 2.873851 2.224521 4.709756 3.465201 6.210925 5.289809 3.507430 6.439924 2.789021 4.423591 2.965019 3.530994 1.104164 3.869950 4.203872 4.509328 5.088253 5.019212 2.330464 3.888231 5.440291 5.331019 2.980730 4.061964 6.716687 5.829613 4.969127 4.071331 4.414219 6.752776 7.375779 5.228004 3.464723 4.810724 2.410483 3.954741 4.353237 3.745986 1.786486 1.786933 0.000000 9.824223 2.608028 6.247434 7.378663 4.921203 4.606495 3.552399 7.175957 6.021008 8.543269 7.139757 3.993807 8.554569 2.146919 7.934532 2.713084 3.938284 4.331222 1.097920 3.505492 2.183267 4.633739 6.175067 5.303807 4.530942 7.205489 8.127618 6.374666 6.178083 8.525864 6.962776 7.235329 4.697668 4.007016 9.280354 9.048598 8.890949 7.350257 8.269944 3.328319 2.332358 4.100429 5.003051 5.341197 4.079568 4.610939 0.000000 0.989608 11.882584 4.380382 3.342909 5.794928 6.276666 7.811741 4.099090 5.580552 2.021441 4.206751 6.910721 2.771579 8.632942 3.754144 8.290141 8.525014 8.219723 9.888776 10.030064 10.638835 10.957126 4.541976 6.000220 6.375562 4.205414 3.945308 5.836608 6.240797 2.368851 4.942233 4.744592 6.932325 6.963423 2.760876 2.994316 3.418146 4.832237 3.840756 8.485588 9.108796 8.278352 8.341159 7.942165 9.324003 7.967185 10.556755 0.000000 9.899071 3.983070 7.745081 7.810761 6.656458 5.243514 4.122325 6.685503 5.276132 9.192937 9.222423 7.108530 10.068193 4.907307 8.139936 6.380976 2.814810 4.249354 4.659593 2.151402 3.497759 1.096212 7.733127 6.837944 5.418393 6.854626 6.978713 5.344303 4.542012 9.155232 9.645193 9.424347 8.148268 7.263472 10.700411 10.812734 8.538924 7.372756 9.021089 6.627219 6.995149 3.416402 2.478602 4.087402 3.876927 5.342264 5.609243 10.775216 0.000000 11.152420 2.578703 8.516581 8.886049 7.260165 6.017261 4.639074 7.932695 6.476746 10.272979 9.900672 7.324978 10.947528 4.840093 9.262076 6.298928 3.531842 4.846503 4.102146 2.129505 2.678665 1.095899 8.465871 7.470092 6.101130 8.042283 8.407782 6.601697 5.907964 10.216927 10.156998 10.059604 8.321351 7.435460 11.622923 11.638939 9.820485 8.464564 10.024788 6.576142 6.642135 4.062611 3.752548 5.072131 4.173992 5.838012 4.789240 12.015451 1.880563 0.000000 C20H28O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,15,18,16,12,11,13,9,8,19,17,20,14,5,3,6,21,10,4,7,2,1/CRV:1.3,10.3,12.3,13.3,17.3,21.1/rA:50OO1CCCCCCCCCCCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s4;s12s14;s7;s7;s14;s17;s2s19s20;s20;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7097353 0.1494781 0.1337981 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= 17766 NPrTT= 88956 LenC2= 15855 LenP2D= 50659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.97D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.623582245445 -927.791217590577 -0.167635345132 -927.930351924818 -0.139134334241 -924.619820501431 3.310531423387 -927.752288354308 -3.132467852877 -928.090322787040 -0.338034432732 -928.098727582663 -0.008404795623 -928.100112843473 -0.001385260810 -928.100858562938 -0.000745719465 -928.100864826503 -0.000006263565 -928.101455809006 -0.000590982503 -928.101455872675 -0.000000063668 -928.101456579480 -0.000000706806 -928.101456849654 -0.000000270174 -928.101456918473 -0.000000068820 -928.101456926270 -0.000000007797 -928.101456926921 -0.000000000651 -928.101456926982 -0.000000000061 -928.101456926967 0.000000000015 -928.101456927 19 9.232254398358e+02 -5.982995655356e+03 2.219426306300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274002. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.43D+02 1.39D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.27D+02 3.69D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.97D-01 3.67D-02. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.12D-04 1.00D-03. 74 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.10D-08 1.06D-05. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 9.04D-13 9.07D-08. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 8.75D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 680 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.892 -13.075 207.127 -6.519 -3.120 154.295 466.289 -20.069 363.860 -31.824 -13.382 291.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6761.100S Fri Feb 9 05:22:51 2018 -18.75909 -18.73593 -9.97234 -9.94729 -9.93112 -9.93052 -9.91457 -9.90923 -9.90797 -9.90655 -9.90451 -9.90446 -9.90127 -9.90069 -9.90028 -9.89840 -9.89629 -9.89596 -9.89392 -9.89251 -9.89048 -9.87543 -0.92671 -0.92660 -0.79707 -0.77677 -0.73629 -0.72357 -0.70252 -0.69330 -0.66175 -0.64945 -0.62468 -0.61538 -0.60841 -0.60014 -0.55770 -0.54552 -0.53923 -0.51567 -0.50943 -0.48522 -0.47263 -0.45400 -0.44005 -0.43385 -0.43137 -0.42456 -0.40677 -0.40211 -0.39699 -0.38956 -0.38021 -0.37469 -0.37324 -0.37069 -0.36081 -0.35453 -0.34798 -0.34272 -0.33822 -0.33783 -0.33414 -0.33002 -0.32348 -0.31684 -0.31429 -0.30968 -0.30677 -0.29963 -0.29280 -0.28996 -0.28266 -0.27627 -0.27260 -0.26475 -0.25389 -0.24445 -0.22753 -0.22506 -0.21655 -0.18732 -0.09595 -0.03264 0.03269 0.05036 0.06534 0.06974 0.07534 0.07966 0.09138 0.09435 0.09843 0.10350 0.10648 0.11186 0.11409 0.12158 0.12430 0.12861 0.13220 0.13425 0.13600 0.13809 0.14358 0.15152 0.15200 0.15472 0.16032 0.16504 0.16694 0.17028 0.17253 0.18043 0.18439 0.18619 0.19193 0.19867 0.19995 0.20436 0.20988 0.21466 0.21668 0.22035 0.22432 0.22990 0.23177 0.23420 0.24577 0.24814 0.25123 0.25702 0.27043 0.27743 0.27972 0.28594 0.29013 0.29870 0.30212 0.30552 0.31366 0.32461 0.32655 0.33066 0.33712 0.34661 0.35203 0.35521 0.36266 0.36513 0.37016 0.37517 0.37804 0.38570 0.39085 0.39842 0.40425 0.41633 0.42560 0.42625 0.42879 0.44144 0.44332 0.44907 0.45678 0.46212 0.47061 0.47252 0.47422 0.48425 0.50566 0.50915 0.52099 0.52642 0.53240 0.54477 0.55133 0.56070 0.56869 0.57113 0.57523 0.58007 0.58652 0.60432 0.60821 0.62516 0.62852 0.65386 0.66063 0.69355 0.69892 0.70333 0.72084 0.73888 0.75643 0.79004 0.80504 0.81020 0.81842 0.83984 0.85666 0.85899 0.88184 0.88462 0.90035 0.91167 0.92475 0.93810 0.93957 0.95429 0.96554 0.97304 0.98068 0.99803 1.00160 1.02017 1.02707 1.04126 1.05200 1.06278 1.07843 1.08724 1.10060 1.10439 1.10495 1.12148 1.12838 1.13993 1.14769 1.15645 1.17034 1.18167 1.18758 1.21428 1.22325 1.22349 1.23367 1.24765 1.26333 1.26813 1.30366 1.30760 1.31936 1.35702 1.37123 1.38683 1.45389 1.46387 1.48313 1.53594 1.63196 1.64525 1.72267 1.80313 22.36544 22.47517 22.52332 22.57325 22.59730 22.60309 22.60878 22.63017 22.63865 22.65580 22.66582 22.67759 22.69561 22.70201 22.71175 22.71568 22.74308 22.74995 22.76554 22.79379 41.55893 41.57414 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.448448 -0.233383 -0.144376 0.415282 -0.154173 -0.074785 0.190100 -0.525659 -0.535241 -0.198590 -0.554884 -0.476523 -0.457404 0.570581 -0.818288 -0.641996 -0.683398 -0.795899 -0.589694 0.514991 -0.023711 -0.749808 0.217980 0.240359 0.194225 0.192244 0.228196 0.218530 0.223882 0.202575 0.213390 0.230189 0.225917 0.216326 0.227864 0.201329 0.256907 0.213258 0.223502 0.223691 0.236233 0.231892 0.225049 0.228079 0.243389 0.218094 0.252833 0.338315 0.226330 0.264728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.110132 -0.233383 0.073604 0.415282 0.086186 0.119439 0.190100 -0.105219 -0.092829 0.003985 -0.111305 -0.034279 -0.028212 0.570581 -0.124621 -0.182071 -0.226457 -0.106337 -0.336861 0.514991 -0.023711 -0.258750 0.00000 -2.21709651e+00 1.67171719e-01 4.66196350e-02 2.89891920e+02 -1.30752318e+01 2.07126991e+02 -6.51941394e+00 -3.12013560e+00 1.54294756e+02 -7.4605 -0.0008 -0.0005 -0.0001 11.6234 18.1708 36.6443 44.9577 80.4183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3144 44.9115 80.3227 96.7192 118.2822 123.1817 146.1873 181.8578 194.1830 204.6391 209.9478 225.0294 248.9776 257.1161 258.8958 267.7166 289.9232 295.0640 300.3552 326.4703 353.5680 360.7782 371.8471 390.4454 404.7413 429.1492 437.5738 453.8125 486.7743 522.8464 537.1879 547.0992 562.2658 589.4906 616.5652 640.8458 659.1472 688.3618 710.8091 734.2304 765.4864 781.8304 810.6765 830.0026 836.7925 850.8319 875.3685 896.0318 912.0797 914.3577 930.6600 938.9750 951.4948 960.5070 968.5221 984.5330 987.8336 989.9050 1004.9580 1023.4386 1029.1004 1038.6029 1043.8696 1072.3121 1079.0124 1094.2975 1111.6584 1117.9240 1131.1948 1137.9518 1142.0872 1162.2696 1170.4017 1180.5208 1189.8503 1198.7555 1210.4354 1214.4686 1218.7517 1236.1795 1240.8161 1248.3090 1263.6095 1277.2464 1284.9836 1292.4829 1299.8262 1306.6085 1315.3407 1321.5273 1322.8655 1326.1751 1337.5238 1338.4607 1347.5991 1349.1899 1354.7385 1371.9880 1383.0047 1390.1851 1397.1357 1416.1563 1453.3969 1456.2170 1459.2868 1465.9991 1467.3193 1470.6324 1478.5413 1479.8075 1483.3793 1490.9595 1493.4554 1552.3442 1620.1624 1653.2313 2905.2910 2913.1732 2926.8027 2949.2021 2950.7790 2957.8107 2959.4191 2969.8113 2985.0649 2990.1941 2992.9709 2996.8627 3007.5498 3031.3215 3033.5823 3038.3118 3043.5196 3047.1950 3049.8419 3070.8497 3081.1699 3083.2890 3084.8374 3092.0318 3095.3471 3120.9655 3202.7652 3572.4643 5.5105 3.6551 3.9942 3.3650 3.3705 2.6768 2.1381 2.4660 2.5453 2.7358 1.2945 1.6912 1.9457 1.8798 1.6195 2.3228 2.7860 2.8618 2.9816 3.6430 3.3288 2.3482 2.3858 2.9574 4.0804 3.3016 3.7225 3.7132 2.4903 3.0921 2.9477 4.3308 2.4746 2.5826 2.8873 2.9293 2.9644 2.6921 2.4376 2.9316 3.0740 1.7250 2.1097 1.9141 1.6146 2.0522 2.0875 1.8528 1.6365 2.0049 1.9270 1.9591 2.0112 1.8997 1.8066 2.9481 1.5870 1.6648 1.9574 2.4397 1.8171 2.6184 2.1634 2.2074 2.8453 1.7173 2.3863 1.9252 1.8761 1.8586 2.2310 2.3286 1.3112 1.6590 1.7174 2.0540 2.0088 1.3693 1.4131 1.3902 1.4853 1.3919 1.4402 1.4884 1.3837 1.3636 1.6274 1.4004 1.4812 1.9042 1.6743 1.3812 1.3877 1.4796 1.6891 1.6678 1.4310 1.5159 1.3088 1.2019 1.3261 1.1946 1.0909 1.0872 1.0756 1.0827 1.0879 1.0810 1.0850 1.0524 1.0586 1.0752 1.0635 10.1099 7.8723 5.8551 1.0809 1.0803 1.0841 1.0663 1.0661 1.0671 1.0728 1.0681 1.0405 1.0525 1.0591 1.0397 1.0621 1.0959 1.0963 1.0977 1.0992 1.1027 1.0960 1.1041 1.0992 1.0994 1.0979 1.0610 1.0992 1.0910 1.1149 1.0663 0.0043 0.0043 0.0152 0.0185 0.0278 0.0239 0.0269 0.0481 0.0565 0.0675 0.0336 0.0505 0.0711 0.0732 0.0640 0.0981 0.1380 0.1468 0.1585 0.2288 0.2452 0.1801 0.1944 0.2656 0.3938 0.3583 0.4199 0.4506 0.3477 0.4980 0.5012 0.7637 0.4609 0.5288 0.6467 0.7088 0.7589 0.7516 0.7256 0.9311 1.0613 0.6212 0.8169 0.7769 0.6661 0.8753 0.9424 0.8764 0.8021 0.9876 0.9834 1.0177 1.0728 1.0326 0.9984 1.6837 0.9124 0.9611 1.1647 1.5056 1.1338 1.6641 1.3889 1.4954 1.9518 1.2116 1.7375 1.4176 1.4144 1.4180 1.7146 1.8534 1.0582 1.3622 1.4325 1.7391 1.7340 1.1900 1.2366 1.2517 1.3473 1.2779 1.3549 1.4306 1.3461 1.3421 1.6200 1.4086 1.5099 1.9594 1.7263 1.4312 1.4627 1.5617 1.8073 1.7887 1.5474 1.6812 1.4749 1.3686 1.5251 1.4115 1.3576 1.3584 1.3495 1.3709 1.3801 1.3775 1.3975 1.3578 1.3725 1.4082 1.3976 14.3541 12.1749 9.4288 5.3755 5.4014 5.4713 5.4644 5.4692 5.5005 5.5357 5.5501 5.4626 5.5447 5.5896 5.5016 5.6605 5.9332 5.9441 5.9702 5.9987 6.0327 6.0066 6.1342 6.1483 6.1578 6.1559 5.9768 6.2051 6.2613 6.7381 8.0176 2.0450 2.0207 0.8527 0.2280 1.1623 0.6815 0.5161 0.9912 4.7753 0.2826 2.0290 1.2536 15.0969 44.0480 67.0812 0.7657 12.9231 1.7770 0.9951 2.6883 3.5721 2.5267 2.8398 2.6733 1.9201 0.1302 0.5461 1.0345 0.9019 3.8778 0.3707 2.5130 2.2508 4.4110 2.2911 1.1495 7.2658 2.9761 3.1492 4.0142 3.6485 0.4953 0.3476 5.1178 7.4268 4.0229 5.4971 9.2143 16.3413 8.0409 4.7333 33.9840 2.8752 4.1122 1.7161 56.5712 49.9749 31.1621 11.7567 14.0916 7.3663 18.5784 9.6826 9.3526 3.7017 3.3511 1.7746 3.1982 8.6593 2.2581 6.3877 4.4293 34.5375 5.1969 13.9064 18.2622 3.5756 6.0153 3.6437 10.6700 9.2374 5.9935 2.0283 10.3358 1.3738 5.1260 43.8993 13.6742 4.7525 34.7018 12.2683 2.8148 3.4352 1.7431 5.2505 4.3739 7.6696 2.9964 11.6752 16.3251 19.8692 28.9268 8.1155 22.9592 6.0476 8.1507 8.2789 8.9729 2.4307 6.9287 3.9307 9.8941 8.2697 140.6637 158.5724 12.4196 0.9941 13.8269 55.3468 8.6590 27.0259 22.5614 30.0438 55.5749 14.6754 18.5505 30.2744 34.2727 46.1342 34.9859 41.8488 25.1607 64.6532 6.1463 25.3693 69.7724 36.6619 19.4556 33.3153 9.0745 19.8813 11.0634 3.9643 3.7213 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.02 0.18 0.08 -0.02 0.32 -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.10 -0.01 0.01 -0.12 -0.02 0.01 -0.10 -0.03 0.01 -0.08 0.00 0.00 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