Gaussian 09 GINC-KIMIK2153 CBGUSER 000006152 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.2292031999998 0 1 AuxInfo=1/0/N:14,10,16,11,17,20,21,22,23,6,7,8,15,12,13,5,9,19,24,18,4,1,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,18.3,19.3,20.3,24.1/rA:54FO1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9s10;s3s7;s3s8;s9;s3;s15;s16;s2s17;s18;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6758.inp" -scrdir="/scratch/" chk=000006152.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000006152 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 18 12 13 15 5 6 7 8 9 25 26 10 27 28 12 29 30 13 31 32 11 14 33 11 34 35 36 37 38 39 40 41 42 43 44 16 45 46 17 47 48 18 49 50 19 20 21 22 51 23 52 24 53 24 54 1.3393 1.2287 1.4671 1.4672 1.4626 1.5534 1.5493 1.5494 1.5498 1.5383 1.0957 1.0991 1.5271 1.0984 1.0973 1.5313 1.0973 1.0991 1.5323 1.0993 1.0949 1.5323 1.5294 1.0966 1.5242 1.0962 1.096 1.0965 1.0977 1.097 1.0971 1.0937 1.0967 1.0951 1.095 1.0954 1.53 1.0976 1.0974 1.5313 1.0948 1.0989 1.5222 1.0962 1.0953 1.4908 1.3768 1.3771 1.3949 1.085 1.3949 1.0857 1.3948 1.0861 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 12 12 13 5 5 5 6 6 7 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 12 12 29 4 4 4 13 13 31 5 5 5 11 11 14 6 6 6 11 11 34 9 9 9 10 10 36 3 3 3 7 7 38 3 3 3 8 8 40 9 9 9 42 42 43 3 3 3 16 16 45 15 15 15 17 17 47 16 16 16 18 18 49 2 2 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 15 15 6 7 8 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 11 14 33 14 33 33 11 34 35 34 35 35 10 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 17 19 19 20 21 21 22 51 51 23 52 52 24 53 53 24 54 54 22 23 23 111.423 110.5639 110.562 108.6077 109.9602 112.0722 108.4813 110.2356 107.4228 113.7592 110.9544 108.7079 108.8423 108.4698 105.7726 113.4274 109.2931 110.3152 108.3572 108.9953 106.1801 113.1807 110.3389 109.3925 109.1149 108.4036 106.1517 113.1953 109.1226 111.4505 108.1883 108.7482 105.825 110.9779 110.472 109.028 110.4161 108.5911 107.2515 111.5747 109.3302 110.1668 109.328 109.7887 106.5176 111.8558 109.9567 109.8387 109.2813 109.0735 106.694 111.0782 111.1972 109.5155 110.2869 107.7657 106.8435 111.2416 111.7446 111.36 104.8 110.371 107.0569 110.7434 110.7456 111.3814 107.8051 108.0111 108.0186 110.2271 111.4322 109.9206 109.4916 108.509 107.1696 112.2891 113.408 107.0474 111.2484 108.0852 104.2074 113.3917 109.8746 109.025 107.6122 108.2615 108.5586 122.2813 119.0957 118.6158 118.6977 118.6677 122.6346 118.6822 122.785 118.5245 118.6831 122.0896 119.2264 120.0091 120.0314 119.959 119.9975 120.0325 119.9699 119.9938 120.0128 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 14 14 14 33 33 33 5 5 5 11 11 11 33 33 33 6 6 6 34 34 34 35 35 35 3 3 3 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 49 49 50 50 2 2 17 17 18 18 21 21 18 18 20 20 19 19 51 51 19 19 52 52 20 20 53 53 21 21 54 54 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 38 39 7 38 39 8 40 41 8 40 41 16 45 46 16 45 46 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 11 14 33 11 14 33 11 14 33 11 34 35 11 34 35 11 34 35 3 38 39 3 38 39 3 38 39 3 40 41 3 40 41 3 40 41 10 36 37 10 36 37 10 36 37 42 43 44 42 43 44 42 43 44 9 36 37 9 36 37 9 36 37 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 2 19 2 19 2 19 20 21 20 21 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 1 23 1 23 1 22 1 22 58.6463 -64.5854 177.5633 -177.9758 58.7926 -59.0587 -58.4428 -175.1927 65.1328 178.1781 61.4281 -58.2463 175.3359 -62.8846 55.7728 -60.7893 60.9902 179.6476 -52.9357 -176.0586 68.0296 -171.4993 65.3777 -50.5341 69.0932 -54.0298 -169.9416 53.2427 -67.7775 175.8364 172.7355 51.7153 -64.6708 -69.8981 169.0817 52.6956 -70.9429 51.6479 168.0716 170.4157 -66.9935 49.4302 51.2647 173.8554 -69.7209 69.9039 -169.5656 -53.0566 -169.0017 -48.4712 68.0378 -50.9818 69.5486 -173.9424 54.3105 177.1254 -65.2544 178.58 -58.6051 59.0151 -66.7878 56.027 173.6472 -55.4499 -176.5062 66.7626 66.0954 -54.9608 -171.6921 -178.7707 60.173 -56.5582 -56.4236 67.3291 -176.3865 -179.6921 -55.9394 60.3451 65.1195 -171.1278 -54.8433 55.9291 176.8474 -68.2085 -65.1306 55.7876 170.7318 -179.6275 -58.7093 56.2349 -53.9118 -175.5229 67.3543 -176.7589 61.6299 -55.4929 65.9142 -55.697 -172.8198 178.3771 58.8325 -61.4007 -58.4809 -178.0256 61.7413 59.6698 -59.8749 179.892 54.7221 176.7216 -66.9852 175.7797 -62.2209 54.0723 -67.7076 54.2918 170.5851 -59.8872 67.288 -178.3514 177.19 -55.6347 58.7259 60.5284 -172.2964 -57.9358 -176.7826 -56.3239 62.5338 54.8965 175.3551 -65.7872 -58.9322 61.5264 -179.6159 28.7463 -152.24 -92.9852 86.0284 149.8605 -31.1259 149.0445 -30.9553 -30.0011 149.9991 179.9946 -1.0719 -0.0056 178.9279 -179.9946 -0.3252 0.0056 179.675 -0.0032 179.7659 -178.9827 0.7864 0.0032 179.9256 -179.6758 0.2466 179.9698 0.0118 0.2005 -179.7576 -179.9698 -0.0118 0.1077 -179.9342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 17070 LenP2D= 52269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.19D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00250 0.00371 0.00407 0.00420 0.00506 0.00538 0.00564 0.00646 0.00695 0.00746 0.00856 0.01849 0.01887 0.01903 0.02107 0.02120 0.02149 0.02157 0.02161 0.02191 0.02222 0.02263 0.02301 0.02339 0.03132 0.03306 0.03554 0.03573 0.03809 0.03913 0.03994 0.04108 0.04268 0.04529 0.04608 0.04694 0.04746 0.04784 0.04836 0.04849 0.04926 0.04966 0.05020 0.05456 0.05469 0.05538 0.05549 0.05567 0.05811 0.05840 0.05950 0.06536 0.07329 0.07511 0.08113 0.08173 0.08225 0.08416 0.08447 0.08494 0.08648 0.08747 0.08802 0.08907 0.09279 0.09412 0.09459 0.09577 0.10880 0.11901 0.12153 0.12308 0.12432 0.12768 0.12977 0.13983 0.14585 0.14975 0.15594 0.15933 0.15972 0.15990 0.16003 0.16028 0.16042 0.16619 0.18398 0.19133 0.20051 0.20898 0.21680 0.21932 0.22066 0.24024 0.24774 0.24987 0.25061 0.25940 0.26018 0.26461 0.26695 0.27275 0.27486 0.27892 0.28013 0.28768 0.28976 0.29323 0.29501 0.29618 0.30388 0.30716 0.31704 0.32604 0.33632 0.33773 0.33792 0.33803 0.33835 0.33855 0.33933 0.33950 0.33967 0.33982 0.34007 0.34020 0.34034 0.34056 0.34096 0.34122 0.34135 0.34148 0.34189 0.34201 0.34232 0.34283 0.34353 0.34554 0.34649 0.34653 0.35118 0.35274 0.35302 0.35388 0.35640 0.35991 0.39463 0.42284 0.42595 0.46237 0.46390 0.48765 0.49725 0.50789 0.89288 RFO step: Lambda=-5.39071765D-08. 1 2 3 0.00172219 0.00000251 0.00000000 0.00000110 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A107 A108 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 2.65933 2.39656 2.80710 2.80714 2.80737 2.94900 2.94399 2.94372 2.94711 2.93212 2.09288 2.10181 2.92178 2.10030 2.09582 2.91146 2.09572 2.09586 2.91445 2.09505 2.09040 2.92764 2.91765 2.10037 2.92080 2.09309 2.09525 2.09421 2.10035 2.11852 2.09168 2.08776 2.12039 2.09074 2.09087 2.09310 2.91930 2.11629 2.09455 2.90673 2.08745 2.09133 2.88149 2.09683 2.10173 2.84768 2.68671 2.68800 2.66497 2.06755 2.65937 2.06868 2.65701 2.06664 2.66003 2.06677 1.93701 1.96096 1.96706 1.89190 1.92562 1.95892 1.89181 1.92739 1.86730 1.99788 1.93091 1.88671 1.90379 1.88588 1.85247 1.98238 1.89102 1.90736 1.89472 1.92311 1.86103 1.98267 1.91390 1.89700 1.90629 1.88684 1.87389 1.97801 1.89083 1.93999 1.88718 1.89710 1.86678 1.92408 1.93674 1.89277 1.94621 1.87997 1.88189 1.93844 1.91392 1.92008 1.92160 1.91100 1.85709 1.95066 1.91860 1.89590 1.92639 1.90669 1.86322 1.93708 1.94264 1.88758 1.91989 1.91075 1.86398 1.94571 1.89751 1.93099 1.90371 1.92214 1.86148 1.94188 1.94417 1.93351 1.88288 1.87926 1.87943 1.97070 1.94462 1.87433 1.90581 1.90217 1.86242 1.94291 1.94029 1.90160 1.90765 1.92521 1.84374 1.99175 1.92610 1.88181 1.90555 1.91125 1.84122 2.11964 2.09359 2.06990 2.13949 2.06603 2.07765 2.10870 2.10081 2.07365 2.11247 2.05828 2.11244 2.06115 2.12799 2.09404 2.05892 2.12931 2.09495 2.06717 2.06855 2.14746 1.01346 -1.13112 3.10969 -3.04954 1.08907 -0.95331 -1.01130 -3.11050 1.13401 3.05504 0.95584 -1.08283 2.79152 -1.33942 0.69422 -1.28762 0.86462 2.89826 -0.92971 -3.08899 1.17274 -2.99871 1.12519 -0.89626 1.20375 -0.95554 -2.97699 0.92946 -1.17729 3.08456 3.01976 0.91302 -1.10833 -1.22312 2.95332 0.93198 -1.22950 0.90887 2.95253 2.98463 -1.16019 0.88348 0.90604 3.04441 -1.19511 1.21833 -2.97056 -0.92433 -2.95168 -0.85738 1.18885 -0.89625 1.19805 -3.03891 0.95589 3.12085 -1.09840 3.12962 -0.98861 1.07533 -1.14702 1.01794 3.08188 -0.97216 -3.09998 1.14646 1.13250 -0.99532 -3.03206 -3.11864 1.03673 -1.00001 -0.99292 1.16474 -3.07532 -3.13548 -0.97782 1.06531 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-0.00008 -0.00017 -0.00013 -0.00007 -0.00010 -0.00009 -0.00012 0.00006 0.00013 0.00002 0.00010 0.00003 -0.00004 0.00006 -0.00001 -0.00019 -0.00007 0.00008 -0.00013 0.00006 0.00011 0.00003 0.00009 0.00004 -0.00008 0.00001 -0.00002 -0.00007 -0.00002 0.00002 0.00006 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00009 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00020 0.00008 0.00002 -0.00014 0.00003 0.00003 0.00003 0.00009 -0.00010 0.00001 -0.00007 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00025 -0.00002 0.00021 -0.00003 0.00018 -0.00016 -0.00005 -0.00006 0.00012 -0.00015 -0.00005 0.00011 -0.00006 0.00011 0.00007 0.00004 0.00003 -0.00004 0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00009 0.00019 -0.00018 0.00003 0.00005 0.00008 -0.00007 -0.00008 -0.00004 0.00006 0.00012 -0.00001 -0.00013 -0.00002 0.00000 0.00004 -0.00003 0.00009 -0.00009 0.00007 -0.00009 0.00005 -0.00005 0.00004 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-0.00012 -0.00008 -0.00012 -0.00002 0.00003 -0.00001 -0.00003 -0.00016 -0.00022 0.00004 -0.00009 -0.00015 0.00003 -0.00011 -0.00017 0.00019 0.00005 0.00009 -0.00001 -0.00014 -0.00011 -0.00005 -0.00018 -0.00015 0.00040 0.00042 0.00037 0.00033 0.00035 0.00030 0.00032 0.00034 0.00029 -0.00006 -0.00012 -0.00013 -0.00011 -0.00017 -0.00019 -0.00014 -0.00021 -0.00022 -0.00007 -0.00013 -0.00011 0.00006 -0.00001 0.00002 0.00007 0.00000 0.00003 -0.00007 -0.00002 0.00005 0.00007 0.00012 0.00019 0.00012 0.00017 0.00024 -0.00105 -0.00131 -0.00147 -0.00130 -0.00157 -0.00172 -0.00143 -0.00169 -0.00185 0.00270 0.00277 0.00238 0.00309 0.00316 0.00277 0.00328 0.00335 0.00296 0.00165 0.00141 0.00176 0.00153 0.00210 0.00187 -0.00072 -0.00082 -0.00049 -0.00060 -0.00009 0.00005 0.00001 0.00015 0.00019 0.00017 0.00009 0.00007 -0.00013 -0.00015 -0.00026 -0.00029 -0.00007 -0.00017 -0.00006 -0.00015 0.00009 0.00014 0.00011 0.00017 0.00001 -0.00004 0.00010 0.00005 2.65914 2.39649 2.80718 2.80701 2.80743 2.94912 2.94402 2.94381 2.94715 2.93203 2.09289 2.10178 2.92171 2.10028 2.09584 2.91151 2.09573 2.09587 2.91446 2.09507 2.09041 2.92764 2.91775 2.10035 2.92085 2.09309 2.09525 2.09422 2.10034 2.11852 2.09165 2.08775 2.12043 2.09076 2.09087 2.09310 2.91910 2.11637 2.09457 2.90660 2.08749 2.09137 2.88152 2.09691 2.10163 2.84769 2.68664 2.68798 2.66498 2.06758 2.65936 2.06866 2.65700 2.06664 2.66008 2.06677 1.93675 1.96095 1.96728 1.89187 1.92580 1.95876 1.89176 1.92733 1.86742 1.99773 1.93086 1.88682 1.90373 1.88599 1.85254 1.98242 1.89105 1.90731 1.89473 1.92308 1.86103 1.98268 1.91394 1.89691 1.90649 1.88665 1.87392 1.97806 1.89091 1.93992 1.88710 1.89706 1.86684 1.92420 1.93673 1.89264 1.94619 1.87997 1.88193 1.93841 1.91401 1.91999 1.92168 1.91092 1.85714 1.95061 1.91864 1.89582 1.92645 1.90670 1.86325 1.93708 1.94255 1.88761 1.91986 1.91084 1.86398 1.94548 1.89763 1.93112 1.90374 1.92219 1.86140 1.94190 1.94421 1.93340 1.88289 1.87927 1.87944 1.97063 1.94478 1.87404 1.90593 1.90222 1.86244 1.94304 1.93997 1.90194 1.90755 1.92530 1.84359 1.99162 1.92596 1.88217 1.90575 1.91136 1.84079 2.11949 2.09368 2.06996 2.13937 2.06609 2.07771 2.10869 2.10079 2.07368 2.11243 2.05831 2.11244 2.06116 2.12797 2.09405 2.05894 2.12930 2.09494 2.06719 2.06856 2.14744 1.01406 -1.13042 3.11042 -3.04887 1.08983 -0.95251 -1.01209 -3.11126 1.13320 3.05432 0.95514 -1.08358 2.79117 -1.33954 0.69404 -1.28816 0.86432 2.89790 -0.92977 -3.08882 1.17280 -2.99880 1.12533 -0.89624 1.20349 -0.95556 -2.97713 0.92958 -1.17723 3.08462 3.02005 0.91325 -1.10809 -1.22275 2.95364 0.93230 -1.23013 0.90852 2.95220 2.98396 -1.16057 0.88310 0.90540 3.04405 -1.19546 1.21883 -2.97008 -0.92376 -2.95137 -0.85709 1.18922 -0.89596 1.19831 -3.03856 0.95598 3.12099 -1.09830 3.12950 -0.98868 1.07521 -1.14704 1.01797 3.08186 -0.97219 -3.10014 1.14624 1.13254 -0.99541 -3.03221 -3.11861 1.03663 -1.00018 -0.99274 1.16479 -3.07523 -3.13549 -0.97796 1.06520 1.11391 -3.01175 -0.96858 0.98074 3.07632 -1.16965 -1.11570 0.97987 3.01709 -3.13632 -1.04074 0.99648 -0.94811 -3.09357 1.15676 -3.10765 1.03009 -1.00278 1.11397 -1.03148 -3.06434 3.12467 1.02295 -1.06865 -1.00609 -3.10781 1.08377 1.05430 -1.04742 -3.13903 0.96425 3.10526 -1.13426 3.08772 -1.05445 0.98921 -1.15949 0.98152 3.02518 -1.01932 1.11174 3.13648 3.09001 -1.06211 0.96263 1.06158 -3.09055 -1.06581 2.95763 -1.17225 0.83003 0.80791 2.96122 -1.31969 -1.21177 0.94153 2.94381 -0.10684 3.04646 -2.27105 0.88225 2.00462 -1.12527 -3.08080 0.05377 0.04927 -3.09936 3.13564 0.00151 0.00112 -3.13301 -3.13829 0.00175 -0.00347 3.13657 0.00195 -3.13914 3.13620 -0.00489 0.00262 -3.13932 -3.13738 0.00387 3.13925 -0.00288 -0.00284 3.13822 -3.14151 0.00062 0.00042 -3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.008332 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869352e-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 R54 R55 R56 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 18 12 13 15 5 6 7 8 9 25 26 10 27 28 12 29 30 13 31 32 11 14 33 11 34 35 36 37 38 39 40 41 42 43 44 16 45 46 17 47 48 18 49 50 19 20 21 22 51 23 52 24 53 24 54 1.4073 1.2682 1.4855 1.4855 1.4856 1.5605 1.5579 1.5577 1.5595 1.5516 1.1075 1.1122 1.5461 1.1114 1.1091 1.5407 1.109 1.1091 1.5423 1.1087 1.1062 1.5492 1.544 1.1115 1.5456 1.1076 1.1088 1.1082 1.1115 1.1211 1.1069 1.1048 1.1221 1.1064 1.1064 1.1076 1.5448 1.1199 1.1084 1.5382 1.1046 1.1067 1.5248 1.1096 1.1122 1.5069 1.4217 1.4224 1.4102 1.0941 1.4073 1.0947 1.406 1.0936 1.4076 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 12 12 13 5 5 5 6 6 7 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 12 12 29 4 4 4 13 13 31 5 5 5 11 11 14 6 6 6 11 11 34 9 9 9 10 10 36 3 3 3 7 7 38 3 3 3 8 8 40 9 9 9 42 42 43 3 3 3 16 16 45 15 15 15 17 17 47 16 16 16 18 18 49 2 2 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 15 15 6 7 8 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 11 14 33 14 33 33 11 34 35 34 35 35 10 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 17 19 19 20 21 21 22 51 51 23 52 52 24 53 53 24 54 54 22 23 23 110.9822 112.3549 112.7045 108.3978 110.3299 112.2377 108.3929 110.4312 106.9886 114.47 110.6329 108.1004 109.0793 108.053 106.1389 113.5819 108.3476 109.2834 108.5594 110.1863 106.6292 113.5987 109.6586 108.6903 109.2225 108.1077 107.366 113.3315 108.3367 111.1531 108.1273 108.6957 106.9585 110.2419 110.9672 108.4475 111.5097 107.7143 107.8246 111.0644 109.6595 110.0125 110.0998 109.4925 106.4035 111.7648 109.9279 108.6268 110.374 109.2454 106.7548 110.9863 111.305 108.1506 110.0016 109.4778 106.7984 111.4809 108.7194 110.6377 109.0744 110.1307 106.6552 111.2615 111.3926 110.7817 107.8808 107.6735 107.6835 112.913 111.4187 107.3912 109.1946 108.9862 106.7087 111.3207 111.1707 108.9535 109.3002 110.3066 105.6386 114.1187 110.3574 107.8199 109.1799 109.5063 105.4942 121.4462 119.954 118.5963 122.5836 118.3746 119.0407 120.8198 120.3677 118.8112 121.0355 117.9305 121.034 118.0954 121.9251 119.9795 117.9675 122.0006 120.0319 118.4404 118.5189 123.0406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 14 14 14 33 33 33 5 5 5 11 11 11 33 33 33 6 6 6 34 34 34 35 35 35 3 3 3 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 49 49 50 50 2 2 17 17 18 18 21 21 18 18 20 20 19 19 51 51 19 19 52 52 20 20 53 53 21 21 54 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 38 39 7 38 39 8 40 41 8 40 41 16 45 46 16 45 46 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 11 14 33 11 14 33 11 14 33 11 34 35 11 34 35 11 34 35 3 38 39 3 38 39 3 38 39 3 40 41 3 40 41 3 40 41 10 36 37 10 36 37 10 36 37 42 43 44 42 43 44 42 43 44 9 36 37 9 36 37 9 36 37 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 2 19 2 19 2 19 20 21 20 21 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 1 23 1 23 1 22 1 58.0671 -64.8083 178.172 -174.7256 62.3989 -54.6207 -57.9434 -178.2186 64.9739 175.041 54.7657 -62.0417 159.9425 -76.7433 39.7757 -73.7749 49.5393 166.0582 -53.2683 -176.9864 67.193 -171.8134 64.4685 -51.3522 68.9699 -54.7482 -170.5688 53.254 -67.4535 176.7322 173.0194 52.3119 -63.5024 -70.0796 169.2129 53.3985 -70.4453 52.0742 169.1677 171.0065 -66.4741 50.6195 51.9122 174.4316 -68.4748 69.8054 -170.2003 -52.96 -169.1189 -49.1245 68.1158 -51.3514 68.643 -174.1167 54.7683 178.8113 -62.9338 179.3141 -56.643 61.612 -65.7193 58.3237 176.5786 -55.7009 -177.6158 65.6873 64.8873 -57.0276 -173.7244 -178.6847 59.4004 -57.2964 -56.8902 66.7346 -176.2026 -179.65 -56.0251 61.0376 63.8251 -172.55 -55.4873 56.1698 176.236 -67.0369 -63.9437 56.1224 172.8496 -179.7158 -59.6497 57.0775 -54.3195 -177.2414 66.285 -178.0486 59.0295 -57.4441 63.8342 -59.0878 -175.5614 179.0344 58.6185 -61.2231 -57.6481 -178.0641 62.0943 60.4029 -60.013 -179.8547 55.2517 177.9195 -64.9914 176.9097 -60.4225 56.6666 -66.4408 56.227 173.3161 -58.3427 63.7735 179.7914 177.1194 -60.7644 55.2535 60.9056 -176.9782 -60.9603 169.3049 -67.3236 47.4208 46.1128 169.4843 -75.7713 -69.6176 53.7539 168.4983 -6.216 174.468 -130.2223 50.4617 114.7356 -64.5804 -176.4754 3.1278 2.8511 -177.5457 179.664 0.0837 0.0633 -179.5169 -179.8217 0.0906 -0.2041 179.7081 0.1192 -179.8506 179.7058 -0.2639 0.1542 -179.8604 -179.7553 0.2301 179.8608 -0.1733 -0.1688 179.797 -179.9963 0.0378 0.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.2292031999998 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-0.26241 -0.18651 0.03622 0.79700 -0.48025 -0.14322 0.16829 -0.37669 -0.22934 0.49237 0.15584 -1.56921 -1.42887 -0.35812 -1.39850 0.68089 1.70760 -0.25250 0.13520 -0.02250 0.06941 0.04287 0.08358 -0.08151 0.02318 -0.07096 -0.00961 0.13811 -0.06075 0.01063 -0.00502 -0.00331 -0.01744 0.02360 -0.03377 0.00088 0.01320 0.01769 0.00100 -0.00316 -0.00325 0.00095 0.00647 0.06553 0.00250 0.00221 -0.01206 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.6274 -0.7043 1.1156 2.9401 -156.8016 -153.8811 -139.5026 -4.4267 1.5255 5.6224 -6.7398 -3.8194 10.5592 -4.4267 1.5255 5.6224 29.9616 -5.4581 3.5730 -22.7202 -13.0678 0.7035 55.3339 -12.7081 18.8088 18.8637 -14721.2513 -2762.6809 -1062.9609 30.6157 -271.7414 -58.2166 37.0664 -52.0694 4.4671 -3103.1175 -2401.2648 -620.3919 107.9824 38.9324 -72.6302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.2292031999998 AuxInfo=1/0/N:14,10,16,11,17,20,21,22,23,6,7,8,15,12,13,5,9,19,24,18,4,1,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,18.3,19.3,20.3,24.1/rA:54FO1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9s10;s3s7;s3s8;s9;s3;s15;s16;s2s17;s18;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4649645 0.0756069 0.0707585 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= 284 284 284 284 284 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 16665 LenP2D= 50947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.83D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 277 277 277 277 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1046.12371639708 -1046.31304712833 -0.189330731251 -1046.54721108801 -0.234163959677 -1043.55718428033 2.990026807675 -1046.31994974456 -2.762765464229 -1046.63492853997 -0.314978795408 -1046.64977106379 -0.014842523819 -1046.65065409047 -0.000883026679 -1046.65096157692 -0.000307486455 -1046.65096741612 -0.000005839198 -1046.65073074171 0.000236674409 -1046.65073221817 -0.000001476457 -1046.65073188379 0.000000334379 -1046.65073263225 -0.000000748459 -1046.65073265259 -0.000000020340 -1046.65073265538 -0.000000002793 -1046.65073265582 -0.000000000436 -1046.65073265581 0.000000000005 -1046.65073266 18 1.042706500945e+03 -6.522494638021e+03 2.391256573477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213183. IVT= 294058 IEndB= 294058 NGot= 2818572288 MDV= 1798994406 LenX= 1798994406 LenY= 1798903965 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03371750e+00 -2.77108686e-01 4.38921892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026016947 -0.040647041 0.005710905 0.013141655 0.040547265 -0.035313818 0.002117344 -0.000908737 0.003639153 -0.000865842 -0.001559009 0.004172686 0.004907145 -0.004841050 -0.000950799 0.001200320 0.001511991 -0.000952681 0.000451902 -0.000361126 -0.002535326 -0.004603413 0.001165577 0.002888930 -0.007257175 0.002733702 0.003025829 -0.000252079 -0.003860053 0.001058402 0.002263791 -0.001644387 -0.002964161 0.000158836 -0.011510622 0.008178994 -0.001251487 -0.018541760 0.002385296 0.001419316 0.001413628 -0.003029626 0.013726502 -0.007710800 -0.004176222 0.011792373 0.019457844 0.004068922 -0.002411963 -0.007635740 -0.010524103 -0.010428019 -0.021156905 0.022884600 -0.029447608 0.033946496 -0.001147577 0.004132653 -0.019957319 0.019135356 0.017915053 -0.012949246 -0.015921116 0.000648198 -0.009309914 0.017415509 0.010037458 -0.005751473 -0.014130657 -0.023344860 0.036151993 -0.004668045 0.002510332 0.006886857 -0.002309475 -0.005320685 0.000079169 0.005884859 -0.005503695 0.002177220 0.006035565 0.007249681 -0.001261447 0.003407157 -0.007149943 0.000815874 0.003019321 0.005300904 -0.003643080 0.001668333 0.003703171 -0.002760374 0.004308849 -0.003116326 -0.002248274 -0.006814864 0.006971516 -0.001761219 -0.005578527 -0.000973547 -0.007519232 0.002182619 0.005518907 -0.001618744 -0.005649534 -0.004019510 -0.002994379 -0.006215981 -0.006279683 0.002314523 0.005255307 -0.010365154 0.009221853 -0.005846710 0.004485747 0.004620393 0.003935446 0.007579274 0.004806854 -0.001344004 -0.009084046 0.009167272 -0.008107302 -0.003937274 -0.003184044 -0.005539129 0.000323490 0.007391179 -0.002548723 -0.005029406 0.000585305 0.005312601 -0.008794563 0.009650361 -0.007220108 0.000152940 0.001143596 0.006977062 -0.002721447 -0.004003599 -0.003683065 0.003638866 0.005221116 -0.001867631 -0.000858462 0.001665772 0.009001366 -0.003439966 -0.004066820 0.006550675 -0.004572354 0.003019539 0.002229702 -0.001760102 0.005946796 -0.002382262 0.001410029 -0.004394752 0.004875206 0.004014260 -0.003841026 -0.003787201 0.040647041 0.010146398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.67527328200 -1046.67529580265 -0.000022520653 -1046.67529571819 0.000000084464 -1046.67529588260 -0.000000164412 -1046.67529592994 -0.000000047342 -1046.67529593457 -0.000000004627 -1046.67529593476 -0.000000000189 -1046.67529593477 -0.000000000018 -1046.67529593 8 1.041204555676e+03 -6.439531503704e+03 2.350757636764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033213183. IVT= 294058 IEndB= 294058 NGot= 2818572288 MDV= 1798994406 LenX= 1798994406 LenY= 1798903965 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= 45150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.283645 -18.752081 -13.986590 -10.004900 -9.988414 -9.933441 -9.930836 -9.929226 -9.929021 -9.926585 -9.917909 -9.915102 -9.913333 -9.903840 -9.900619 -9.894744 -9.891739 -9.886773 -9.886097 -9.885654 -9.884371 -9.883969 -9.882870 -9.878097 -1.112376 -0.946566 -0.839476 -0.802545 -0.760508 -0.724113 -0.710486 -0.702602 -0.696857 -0.677180 -0.676464 -0.643588 -0.610403 -0.602037 -0.579819 -0.574666 -0.563341 -0.549867 -0.527614 -0.515369 -0.500991 -0.494379 -0.484589 -0.463023 -0.448428 -0.441435 -0.432763 -0.418037 -0.415691 -0.408654 -0.405175 -0.400424 -0.399925 -0.396641 -0.392876 -0.383929 -0.381700 -0.378054 -0.367417 -0.360968 -0.354882 -0.349973 -0.341262 -0.339447 -0.336383 -0.332908 -0.325452 -0.321846 -0.315942 -0.312363 -0.310642 -0.307549 -0.300759 -0.294087 -0.291167 -0.287035 -0.284148 -0.280747 -0.270864 -0.255341 -0.250954 -0.246628 -0.243835 -0.234822 -0.202474 -0.164260 -0.095986 -0.060058 -0.010212 0.040648 0.069595 0.080133 0.084077 0.090532 0.093033 0.094312 0.096127 0.097955 0.105946 0.110145 0.114591 0.119880 0.122005 0.127385 0.135071 0.135515 0.140060 0.140262 0.144514 0.146859 0.148311 0.152624 0.155112 0.157731 0.161434 0.166581 0.175085 0.175567 0.182517 0.185452 0.189163 0.189997 0.193138 0.195912 0.199149 0.200198 0.203980 0.208116 0.211389 0.213061 0.220302 0.230243 0.232620 0.236846 0.237992 0.243187 0.245461 0.252955 0.256166 0.259619 0.260567 0.264592 0.277454 0.280141 0.287750 0.291537 0.293403 0.297996 0.302743 0.311995 0.317403 0.320208 0.328594 0.331583 0.337139 0.343366 0.344584 0.347557 0.348133 0.354748 0.359686 0.359908 0.367389 0.369703 0.376244 0.381201 0.387942 0.389343 0.390869 0.393387 0.403773 0.408561 0.411181 0.424429 0.428201 0.435416 0.439219 0.445451 0.451379 0.461175 0.465535 0.475413 0.483418 0.492602 0.497164 0.501194 0.511687 0.515068 0.517244 0.519995 0.542179 0.549316 0.555469 0.559647 0.577924 0.592336 0.597608 0.604323 0.613340 0.621814 0.624836 0.652965 0.663849 0.682593 0.701384 0.728400 0.733476 0.771832 0.783249 0.801353 0.807884 0.813458 0.837508 0.850962 0.857062 0.875148 0.882773 0.885689 0.887949 0.896450 0.918636 0.924484 0.936856 0.943874 0.951070 0.957116 0.963271 0.963742 0.978098 0.989280 1.004831 1.018686 1.024370 1.036979 1.046040 1.050496 1.058823 1.071508 1.078599 1.090731 1.095183 1.104611 1.120670 1.136530 1.153138 1.157123 1.161887 1.166544 1.176600 1.186924 1.190295 1.194752 1.210047 1.213831 1.219918 1.249808 1.259371 1.267532 1.285143 1.295664 1.319039 1.385569 1.405703 1.430776 1.438440 1.453991 1.487059 1.510554 1.544454 1.615621 1.667458 1.917466 22.280890 22.461798 22.467132 22.534650 22.547261 22.556803 22.574090 22.604877 22.612089 22.617156 22.643725 22.663272 22.673120 22.679551 22.686931 22.690412 22.692841 22.712368 22.719579 22.720011 22.758258 31.554424 41.544468 52.979106 37.167868 29.117175 22.049072 15.957610 15.955864 15.954481 15.954217 15.954304 15.953502 15.954597 15.958251 15.957939 15.957734 15.959800 15.955205 15.959085 15.957128 15.956308 15.956405 15.957961 15.957132 15.957910 15.956732 15.956853 3.670584 2.613204 1.683679 1.572263 1.306532 1.467393 1.547011 1.654769 1.574039 1.416349 1.397095 1.530966 1.525058 1.393967 1.672444 1.576192 1.373402 1.452222 1.413123 1.378391 1.342646 1.270276 2.187762 1.147757 1.480385 1.042836 1.606050 0.997267 1.272370 1.140064 1.270404 1.602579 1.499556 1.016329 1.175541 1.276169 1.281093 1.242385 1.281936 1.441968 1.751501 1.326348 1.901078 1.316621 1.211955 1.239261 1.307034 1.408196 1.241007 1.523033 1.978992 1.423311 1.251010 1.324887 1.220793 1.256325 1.228905 1.238381 1.274933 1.310514 1.151362 1.372414 1.415980 1.711623 2.331317 1.668307 1.850068 1.396665 1.872648 2.436611 1.165456 1.118979 1.061283 1.088433 1.675354 1.285109 1.266227 1.291869 1.220782 1.131662 1.421150 1.184136 1.094759 1.176239 1.146199 1.375786 1.218920 1.092465 1.190426 1.231586 1.099701 1.389230 1.329726 1.359551 1.254857 1.307985 1.217683 1.236966 1.254155 1.213675 1.223531 1.148986 1.379575 1.098445 1.202325 1.487405 1.266504 1.305530 1.329807 1.417629 1.490105 1.426928 1.388899 1.438494 1.445021 1.413938 1.499048 1.530681 1.386558 1.585773 1.403780 1.526340 1.587235 1.661092 1.453947 1.301978 1.409097 1.405497 1.526131 1.299316 1.547224 1.578644 2.055836 1.448782 1.946308 1.568615 1.435616 1.880678 1.965759 1.732880 1.701063 1.864605 1.875923 1.655347 1.880150 1.687438 1.960168 1.820504 1.945643 1.934538 1.767239 2.150785 2.013962 2.184762 1.940161 2.292682 2.007702 2.114176 2.238569 2.468440 2.291517 1.815956 1.850346 1.823818 2.544123 2.292041 2.249137 2.544836 1.983208 2.410036 2.086388 2.096482 2.127555 1.869806 2.154464 2.055556 3.009313 2.349137 2.404287 2.140137 2.331683 2.250898 2.025354 2.027237 1.910493 2.362425 2.174489 2.050728 2.239350 2.305421 2.419116 2.525482 2.364891 2.360559 2.840633 2.886100 2.913506 2.699471 3.231998 2.842477 2.674489 3.012079 2.925967 2.997227 2.946710 2.959001 2.975958 2.953784 2.983301 3.018707 2.961409 3.039218 2.994867 3.059188 2.999262 2.904261 2.884769 2.659928 2.611345 2.711902 2.838866 3.020803 2.698749 2.868635 2.800842 2.734924 2.713476 2.683744 2.825301 2.778775 2.758860 2.671862 2.738781 2.701226 2.738391 2.831787 2.737246 2.643809 2.701078 2.725593 2.774317 2.882314 2.894881 2.977339 2.873196 3.055817 2.933285 3.034568 3.003576 3.947000 5.126534 6.417415 57.408076 57.415704 57.412603 57.408730 57.407336 57.406898 57.411789 57.411879 57.413933 57.397598 57.402969 57.397600 57.396564 57.388623 57.374337 57.387198 57.377051 57.390915 57.390925 57.389012 57.380884 80.073219 105.844752 135.435125 1.041204555676D+03 PT29519.900S 2017-04-14T14:06:00.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13093 0.86136 1.02488 0.90582 1.31700 1.20233 1.42494 0.44143 0.36922 0.48633 1.13247 0.85920 0.97311 0.85683 1.23104 1.14512 1.01742 0.38569 0.29949 0.29230 1.15937 0.83084 0.83189 0.75718 1.04321 1.01418 0.97122 0.18690 0.15846 0.08704 1.17435 0.81399 0.72123 0.49721 0.85665 0.86320 0.86029 -0.10239 -0.08674 -0.13281 1.17427 0.81408 0.72022 0.66696 0.88448 0.89896 0.89058 0.15950 0.19784 0.15586 1.17427 0.81411 0.72269 0.64728 0.91389 0.87279 0.88707 0.22939 0.10729 0.14507 1.17426 0.81407 0.72097 0.66845 0.91707 0.87472 0.88519 0.20309 0.10607 0.16776 1.17424 0.81407 0.72006 0.66457 0.89037 0.87702 0.91350 0.16016 0.13453 0.20172 1.17428 0.81411 0.72383 0.53257 0.88107 0.86503 0.88670 0.04250 0.01036 0.09923 1.17424 0.81418 0.72152 0.62426 0.88934 0.90099 0.89222 0.13299 0.15991 0.13348 1.17427 0.81419 0.72473 0.61226 0.88683 0.87848 0.91093 0.13849 0.10176 0.18595 1.17427 0.81413 0.73055 0.62539 0.84997 0.91173 0.89513 0.13186 0.13110 0.14986 1.17425 0.81413 0.72869 0.63447 0.93262 0.89150 0.83816 0.19103 0.10793 0.10499 1.17423 0.81425 0.72554 0.70346 0.89102 0.91279 0.91754 0.17331 0.21778 0.23092 1.17430 0.81412 0.73306 0.61454 0.89060 0.83139 0.93035 0.12486 0.09174 0.17938 1.17423 0.81416 0.72111 0.64045 0.86529 0.91444 0.90259 0.07782 0.20398 0.16691 1.17420 0.81412 0.72504 0.64351 0.86944 0.93511 0.90165 0.08036 0.20321 0.14500 1.17458 0.81370 0.79123 0.35435 0.87377 0.85734 0.75177 0.07517 0.06585 0.15362 1.17427 0.81382 0.75732 0.40786 0.85208 0.88520 0.91898 0.09686 -0.02104 -0.23354 1.17433 0.81398 0.75371 0.53776 0.83816 0.87244 0.93270 0.17470 0.09768 0.13061 1.17435 0.81396 0.75502 0.53545 0.81133 0.88041 0.94316 0.13452 0.12811 0.17684 1.17431 0.81408 0.74874 0.53727 0.83867 0.89227 0.91933 0.16011 0.15565 0.16918 1.17431 0.81410 0.75010 0.53857 0.85283 0.88782 0.90820 0.21303 0.11899 0.12558 1.17443 0.81398 0.78411 0.26012 0.81546 0.74700 0.96507 0.10742 0.06252 -0.05231 0.52197 0.26929 0.51781 0.28179 0.51894 0.28166 0.51992 0.27205 0.51847 0.28236 0.51684 0.27002 0.51669 0.26946 0.52060 0.27541 0.52415 0.25781 0.51964 0.28316 0.52115 0.26419 0.52036 0.27383 0.51816 0.29136 0.52245 0.28174 0.52090 0.26606 0.52370 0.25841 0.52209 0.27636 0.51578 0.26695 0.51606 0.26904 0.51517 0.27345 0.52170 0.27710 0.52034 0.26690 0.51945 0.24329 0.51460 0.24660 0.51203 0.25865 0.51284 0.22642 0.51986 0.21773 0.51409 0.20709 0.51483 0.22691 0.51457 0.22545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 F O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.164226 -0.192668 -0.040296 0.535039 -0.562750 -0.513848 -0.531651 -0.550234 -0.029710 -0.443124 -0.427895 -0.414005 -0.417771 -0.760835 -0.384325 -0.480972 -0.491645 0.088611 0.348196 -0.326045 -0.353159 -0.409615 -0.383557 0.322197 0.208735 0.200403 0.199401 0.208030 0.199172 0.213135 0.213853 0.203992 0.218040 0.197194 0.214666 0.205804 0.190476 0.195809 0.213037 0.217885 0.201549 0.217271 0.214900 0.211381 0.201202 0.212759 0.237255 0.238803 0.229326 0.260734 0.262413 0.278816 0.258267 0.259981 0.00000 -9.93344 -9.93084 -9.92923 -9.92902 -9.92659 -9.91791 -9.91510 -9.91333 -9.90384 -9.90062 -9.89474 -9.89174 -9.88677 -9.88610 -9.88565 -9.88437 -9.88397 -9.88287 -9.87810 -1.11238 -0.94657 -0.83948 -0.80254 -0.76051 -0.72411 -0.71049 -0.70260 -0.69686 -0.67718 -0.67646 -0.64359 -0.61040 -0.60204 -0.57982 -0.57467 -0.56334 -0.54987 -0.52761 -0.51537 -0.50099 -0.49438 -0.48459 -0.46302 -0.44843 -0.44143 -0.43276 -0.41804 -0.41569 -0.40865 -0.40518 -0.40042 -0.39992 -0.39664 -0.39288 -0.38393 -0.38170 -0.37805 -0.36742 -0.36097 -0.35488 -0.34997 -0.34126 -0.33945 -0.33638 -0.33291 -0.32545 -0.32185 -0.31594 -0.31236 -0.31064 -0.30755 -0.30076 -0.29409 -0.29117 -0.28704 -0.28415 -0.28075 -0.27086 -0.25534 -0.25095 -0.24663 -0.24383 -0.23482 -0.20247 -0.16426 -0.09599 -0.06006 -0.01021 0.04065 0.06960 0.08013 0.08408 0.09053 0.09303 0.09431 0.09613 0.09795 0.10595 0.11015 0.11459 0.11988 0.12201 0.12739 0.13507 0.13551 0.14006 0.14026 0.14451 0.14686 0.14831 0.15262 0.15511 0.15773 0.16143 0.16658 0.17508 0.17557 0.18252 0.18545 0.18916 0.19000 0.19314 0.19591 0.19915 0.20020 0.20398 0.20812 0.21139 0.21306 0.22030 0.23024 0.23262 0.23685 0.23799 0.24319 0.24546 0.25296 0.25617 0.25962 0.26057 0.26459 0.27745 0.28014 0.28775 0.29154 0.29340 0.29800 0.30274 0.31200 0.31740 0.32021 0.32859 0.33158 0.33714 0.34337 0.34458 0.34756 0.34813 0.35475 0.35969 0.35991 0.36739 0.36970 0.37624 0.38120 0.38794 0.38934 0.39087 0.39339 0.40377 0.40856 0.41118 0.42443 0.42820 0.43542 0.43922 0.44545 0.45138 0.46117 0.46554 0.47541 0.48342 0.49260 0.49716 0.50119 0.51169 0.51507 0.51724 0.52000 0.54218 0.54932 0.55547 0.55965 0.57792 0.59234 0.59761 0.60432 0.61334 0.62181 0.62484 0.65296 0.66385 0.68259 0.70138 0.72840 0.73348 0.77183 0.78325 0.80135 0.80788 0.81346 0.83751 0.85096 0.85706 0.87515 0.88277 0.88569 0.88795 0.89645 0.91864 0.92448 0.93686 0.94387 0.95107 0.95712 0.96327 0.96374 0.97810 0.98928 1.00483 1.01869 1.02437 1.03698 1.04604 1.05050 1.05882 1.07151 1.07860 1.09073 1.09518 1.10461 1.12067 1.13653 1.15314 1.15712 1.16189 1.16654 1.17660 1.18692 1.19029 1.19475 1.21005 1.21383 1.21992 1.24981 1.25937 1.26753 1.28514 1.29566 1.31904 1.38557 1.40570 1.43078 1.43844 1.45399 1.48706 1.51055 1.54445 1.61562 1.66746 1.91747 22.28089 22.46180 22.46713 22.53465 22.54726 22.55680 22.57409 22.60488 22.61209 22.61716 22.64373 22.66327 22.67312 22.67955 22.68693 22.69041 22.69284 22.71237 22.71958 22.72001 22.75826 31.55442 41.54447 52.97911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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0.00189 -0.00511 -0.03444 0.01744 0.00936 -0.00947 0.00449 -0.00295 -0.00016 0.08906 -0.00019 0.00488 -0.02564 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13099 0.86132 1.02640 0.91648 1.24562 1.29012 1.37989 0.41865 0.45078 0.47856 1.13254 0.85916 0.97556 0.86861 1.24663 1.06620 1.05191 0.43118 0.36885 0.22616 1.15941 0.83086 0.82967 0.76634 1.04167 1.04811 0.91719 0.21382 0.22298 0.04953 1.17438 0.81399 0.72106 0.50605 0.85297 0.85897 0.85418 -0.08340 -0.07933 -0.11958 1.17431 0.81410 0.71913 0.67625 0.87124 0.89661 0.88728 0.12444 0.20081 0.17412 1.17431 0.81413 0.72144 0.65974 0.90105 0.86711 0.88384 0.19959 0.11598 0.15281 1.17429 0.81408 0.72047 0.67466 0.90682 0.87139 0.88193 0.18206 0.10808 0.17052 1.17428 0.81410 0.72015 0.66755 0.89458 0.87118 0.89838 0.16973 0.12457 0.17764 1.17433 0.81413 0.72257 0.54859 0.86602 0.85705 0.88657 0.01872 0.00749 0.12469 1.17429 0.81421 0.72029 0.64147 0.86953 0.89596 0.89163 0.10211 0.16091 0.15879 1.17432 0.81422 0.72332 0.63043 0.87652 0.86437 0.90995 0.13401 0.08884 0.19841 1.17434 0.81416 0.72958 0.63868 0.87253 0.90425 0.85019 0.16656 0.13753 0.11724 1.17432 0.81415 0.72824 0.64986 0.90221 0.89345 0.83550 0.17093 0.12361 0.11153 1.17426 0.81428 0.72387 0.71465 0.88347 0.90253 0.91487 0.17310 0.21233 0.23675 1.17435 0.81416 0.73092 0.63112 0.87514 0.81895 0.92962 0.10675 0.10396 0.15093 1.17427 0.81418 0.72140 0.64304 0.85738 0.89849 0.90947 0.09596 0.17302 0.15616 1.17423 0.81413 0.72225 0.65391 0.88335 0.91145 0.89712 0.09810 0.18547 0.16243 1.17465 0.81372 0.79004 0.36869 0.86689 0.74159 0.84263 0.08973 0.12494 0.06951 1.17437 0.81386 0.75213 0.48136 0.88120 0.82756 0.89566 -0.03064 0.11577 -0.20533 1.17440 0.81399 0.75355 0.57120 0.89759 0.80323 0.90512 0.14917 0.15874 0.08306 1.17441 0.81401 0.75630 0.55585 0.86716 0.79497 0.93794 0.06721 0.16741 0.18616 1.17434 0.81411 0.74877 0.54947 0.87336 0.83627 0.92467 0.08374 0.20335 0.17959 1.17434 0.81412 0.74965 0.55577 0.91508 0.82878 0.88888 0.17690 0.18379 0.08497 1.17457 0.81395 0.78564 0.32510 0.78332 0.77141 0.91801 0.02945 0.12844 -0.06133 0.51693 0.28032 0.51263 0.29659 0.51356 0.29458 0.51494 0.28423 0.51334 0.29309 0.51257 0.28308 0.51264 0.28172 0.51539 0.28501 0.51792 0.27708 0.51455 0.29196 0.51549 0.27624 0.51534 0.28325 0.51260 0.30595 0.51278 0.29837 0.51718 0.27640 0.51810 0.26373 0.51203 0.30242 0.51102 0.27434 0.51121 0.27587 0.51028 0.28249 0.51247 0.29439 0.51615 0.29279 0.51210 0.25358 0.51223 0.27005 0.50900 0.26818 0.49889 0.22895 0.51663 0.22801 0.50836 0.20780 0.50929 0.23255 0.50901 0.23043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 F O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.198822 -0.226799 -0.079574 0.500715 -0.538272 -0.490013 -0.504300 -0.512162 -0.020153 -0.429183 -0.414396 -0.405041 -0.403798 -0.750129 -0.335903 -0.443372 -0.502436 0.117604 0.294070 -0.310051 -0.321405 -0.387659 -0.372290 0.331438 0.202753 0.190785 0.191860 0.200833 0.193569 0.204352 0.205644 0.199591 0.205002 0.193484 0.208269 0.201416 0.181453 0.188842 0.206421 0.218168 0.185550 0.214649 0.212915 0.207231 0.193134 0.191065 0.234322 0.217720 0.222827 0.272161 0.255360 0.283838 0.258161 0.260558 0.00000 -9.95237099e-01 1.17298945e-01 8.00401455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5296 0.2981 2.0344 3.2599 -155.3717 -148.2979 -146.2291 1.8576 1.2759 5.4659 -5.4055 1.6683 3.7372 1.8576 1.2759 5.4659 1.1479 11.7564 21.2104 -2.0587 20.9921 -39.3095 18.2752 -14.0103 4.7707 23.4112 -17296.5872 -2097.5617 -1135.0671 288.2601 -810.6990 14.9272 156.5713 -225.7153 160.4281 -3320.2106 -2903.6691 -554.7737 199.1387 -98.7546 -54.2416 0 -1046.6752959 8.018E-9 1.462E-5 -4.0188505,1.2403413,2.7785092,1.3810614,0.948603,4.0637664 C01 [X(C21H30F1N1O1)] -0.9952371 0.1172989 0.8004015 @ -0.000026806 0.000017185 -0.000024340 -0.000011508 0.000014892 0.000002205 0.000023246 -0.000003938 -0.000027056 0.000008586 0.000001023 0.000002858 -0.000032305 0.000006087 -0.000001302 -0.000012339 -0.000004909 -0.000018861 -0.000028439 -0.000009621 0.000035705 -0.000004355 0.000000424 0.000016026 0.000034584 -0.000006931 0.000017456 0.000008324 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0.000002932 0.000005687 -0.000001744 0.000008757 -0.000013394 0.000005808 -0.000002377 0.000003322 -0.000002278 -0.000012663 0.000003697 -0.000001708 -0.000002838 0.000000308 0.000002481 -0.000003917 0.000006998 0.000001795 -0.000003632 0.000006397 0.000007758 0.000007002 -0.000002334 0.000007131 -0.000007601 0.000027215 0.000004126 0.000005926 -0.000026934 0.000015844 -0.000005967 -0.000013576 0.000006923 0.000013063 0.000012823 -0.000013924 -0.000019540 -0.000009337 0.000012061 0.000031033 0.000005546 0.000003914 -0.000007390 -0.000010278 -0.000005072 -0.000003324 0.000001726 0.000003150 0.000001792 -0.000005307 -0.000007881 -0.000004348 -0.000002496 -0.000011723 301.2292031999998 AuxInfo=1/0/N:14,10,16,11,17,20,21,22,23,6,7,8,15,12,13,5,9,19,24,18,4,1,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,18.3,19.3,20.3,24.1/rA:54FO1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9s10;s3s7;s3s8;s9;s3;s15;s16;s2s17;s18;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000006152 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.2292031999998 0 1 AuxInfo=1/0/N:14,10,16,11,17,20,21,22,23,6,7,8,15,12,13,5,9,19,24,18,4,1,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,18.3,19.3,20.3,24.1/rA:54FO1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9s10;s3s7;s3s8;s9;s3;s15;s16;s2s17;s18;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11552.inp" -scrdir="/scratch/" chk=000006152-Freq.chk nprocshared=12 mem=21GB #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 000006152 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000075 0.101483 0.023404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.979342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.8939852084 300 696 300 90 90 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 54 54 54 1.00e+00 60 F C21H30FNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.2292031999998 AuxInfo=1/0/N:14,10,16,11,17,20,21,22,23,6,7,8,15,12,13,5,9,19,24,18,4,1,3,2/E:(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,18.3,19.3,20.3,24.1/rA:54FO1NCCCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s6;s9s10;s3s7;s3s8;s9;s3;s15;s16;s2s17;s18;s19;s19;s20;s21;s1s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4649644 0.0756069 0.0707585 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= 20910 NPrTT= 104790 LenC2= 16665 LenP2D= 50947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.83D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 277 277 277 277 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1046.18022138485 -1046.35467879115 -0.174457406304 -1046.53535914800 -0.180680356848 -1042.92858007294 3.606779075064 -1046.27341537838 -3.344835305445 -1046.65255459932 -0.379139220939 -1046.67134794027 -0.018793340950 -1046.67415941522 -0.002811474946 -1046.67479803648 -0.000638621261 -1046.67481492416 -0.000016887681 -1046.67481898819 -0.000004064035 -1046.67520480963 -0.000385821432 -1046.67520586766 -0.000001058034 -1046.67520557723 0.000000290427 -1046.67520599068 -0.000000413449 -1046.67520600465 -0.000000013973 -1046.67520600649 -0.000000001836 -1046.67520600675 -0.000000000261 -1046.67520600672 0.000000000031 -1046.67520601 19 1.041204867307e+03 -6.439531740035e+03 2.350757681513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033213687. IVT= 294562 IEndB= 294562 NGot= 2818572288 MDV= 1798993902 LenX= 1798993902 LenY= 1798903461 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= 45150 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032934937. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.95D+02 9.75D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 9.98D+01 3.22D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.16D-01 9.81D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.11D-04 1.30D-03. 81 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.38D-08 1.21D-05. 6 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.50D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 9.09D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 737 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.845 -25.831 215.610 7.854 16.957 197.585 426.828 -67.274 382.940 25.509 69.514 388.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5612.800S 2017-04-14T14:13:57.000+02:00 -24.28365 -18.75208 -13.98659 -10.00490 -9.98841 -9.93345 -9.93084 -9.92923 -9.92903 -9.92659 -9.91790 -9.91511 -9.91334 -9.90382 -9.90062 -9.89474 -9.89173 -9.88676 -9.88610 -9.88565 -9.88437 -9.88396 -9.88286 -9.87810 -1.11238 -0.94656 -0.83947 -0.80256 -0.76050 -0.72411 -0.71048 -0.70260 -0.69685 -0.67718 -0.67647 -0.64359 -0.61040 -0.60204 -0.57982 -0.57467 -0.56334 -0.54987 -0.52761 -0.51537 -0.50100 -0.49438 -0.48459 -0.46302 -0.44843 -0.44143 -0.43276 -0.41803 -0.41569 -0.40865 -0.40518 -0.40042 -0.39992 -0.39664 -0.39287 -0.38392 -0.38170 -0.37805 -0.36742 -0.36097 -0.35488 -0.34997 -0.34126 -0.33944 -0.33638 -0.33291 -0.32545 -0.32184 -0.31594 -0.31236 -0.31064 -0.30755 -0.30076 -0.29409 -0.29116 -0.28704 -0.28415 -0.28075 -0.27087 -0.25534 -0.25095 -0.24663 -0.24383 -0.23482 -0.20247 -0.16427 -0.09598 -0.06006 -0.01021 0.04064 0.06958 0.08014 0.08406 0.09053 0.09303 0.09431 0.09614 0.09796 0.10594 0.11014 0.11458 0.11988 0.12201 0.12738 0.13507 0.13551 0.14006 0.14027 0.14452 0.14686 0.14830 0.15263 0.15511 0.15773 0.16144 0.16658 0.17509 0.17557 0.18251 0.18545 0.18917 0.19000 0.19313 0.19591 0.19915 0.20020 0.20398 0.20812 0.21139 0.21306 0.22030 0.23024 0.23263 0.23685 0.23800 0.24319 0.24546 0.25296 0.25618 0.25962 0.26057 0.26459 0.27745 0.28014 0.28776 0.29154 0.29341 0.29800 0.30274 0.31201 0.31742 0.32021 0.32860 0.33159 0.33712 0.34335 0.34457 0.34756 0.34812 0.35475 0.35965 0.35991 0.36738 0.36969 0.37624 0.38120 0.38794 0.38935 0.39086 0.39337 0.40377 0.40855 0.41118 0.42442 0.42819 0.43541 0.43922 0.44545 0.45137 0.46119 0.46554 0.47540 0.48344 0.49259 0.49716 0.50119 0.51168 0.51508 0.51725 0.52001 0.54219 0.54931 0.55549 0.55966 0.57793 0.59234 0.59760 0.60434 0.61337 0.62183 0.62484 0.65297 0.66387 0.68259 0.70136 0.72842 0.73353 0.77185 0.78327 0.80135 0.80794 0.81347 0.83752 0.85096 0.85708 0.87515 0.88278 0.88569 0.88795 0.89646 0.91865 0.92450 0.93687 0.94388 0.95107 0.95711 0.96327 0.96375 0.97810 0.98929 1.00484 1.01867 1.02439 1.03699 1.04605 1.05049 1.05882 1.07151 1.07860 1.09071 1.09518 1.10458 1.12067 1.13652 1.15314 1.15712 1.16189 1.16654 1.17661 1.18692 1.19030 1.19475 1.21006 1.21384 1.21992 1.24979 1.25936 1.26753 1.28513 1.29566 1.31903 1.38557 1.40571 1.43079 1.43845 1.45399 1.48706 1.51056 1.54445 1.61561 1.66746 1.91748 22.28089 22.46180 22.46713 22.53465 22.54726 22.55680 22.57409 22.60488 22.61209 22.61716 22.64373 22.66328 22.67312 22.67955 22.68694 22.69041 22.69285 22.71237 22.71958 22.72002 22.75825 31.55442 41.54448 52.97911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 F O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.198832 -0.226838 -0.079410 0.501547 -0.538604 -0.490237 -0.504009 -0.512539 -0.020124 -0.429302 -0.414266 -0.405557 -0.403809 -0.750083 -0.335731 -0.443215 -0.502543 0.117667 0.294152 -0.310284 -0.321347 -0.387647 -0.372312 0.331472 0.202770 0.190768 0.191883 0.200836 0.193517 0.204299 0.205671 0.199621 0.204959 0.193492 0.208260 0.201410 0.181435 0.188860 0.206532 0.218150 0.185570 0.214642 0.212895 0.207229 0.193086 0.191030 0.234278 0.217686 0.222822 0.272173 0.255406 0.283832 0.258167 0.260572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O N C C C C C C C C C C C C C C C C C C C C C -0.198832 -0.226838 -0.079410 0.501547 -0.145067 -0.097518 -0.106193 -0.107247 0.184835 -0.027551 -0.031420 -0.010164 -0.000089 -0.115317 0.048385 0.008749 -0.007548 0.117667 0.294152 -0.054877 -0.037515 -0.129481 -0.111740 0.331472 0.00000 9.61515382e-01 1.32922774e-01 8.38076614e-01 2.95845363e+02 -2.58313147e+01 2.15610271e+02 7.85394153e+00 1.69565890e+01 1.97585356e+02 -13.8458 -1.7258 -0.0004 0.0004 0.0007 7.4571 9.3025 18.3600 22.5483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7367 18.3007 22.1410 41.4364 49.5864 86.7959 100.7145 108.7816 121.6937 131.0660 184.0070 201.5421 214.2238 226.4368 233.2614 248.8642 273.6976 276.4937 286.4664 299.3488 316.5906 333.2986 361.6270 374.1076 388.6856 410.7223 412.1319 423.7625 446.1217 456.4165 464.6216 479.0551 488.5977 504.0236 539.9771 568.4001 582.1253 592.8104 625.6525 708.0367 716.4519 728.7762 755.7850 784.7917 796.7854 804.4718 811.8857 821.4217 839.1004 848.2385 856.0307 878.4405 887.4727 893.7080 929.4215 943.9342 958.1782 959.2609 970.4454 975.9700 988.9678 996.3576 1006.2302 1008.0098 1018.4279 1022.1095 1049.8613 1057.0874 1075.9215 1087.0240 1094.3383 1095.9896 1103.6921 1115.6365 1121.9427 1124.0696 1141.8817 1154.8977 1156.7972 1184.9682 1189.8193 1190.8922 1199.4410 1202.8712 1217.4713 1234.2076 1253.5868 1268.1166 1270.4731 1277.2715 1282.9783 1288.5350 1290.9163 1302.8060 1311.9625 1320.5122 1324.8991 1332.1461 1334.2657 1338.9899 1345.3086 1352.4513 1357.2397 1358.3013 1367.6678 1381.0466 1384.9772 1389.6841 1409.2170 1436.1795 1448.5154 1456.2639 1458.3147 1462.9105 1464.3870 1469.7857 1473.1844 1474.3190 1476.7752 1477.4092 1481.2175 1485.8355 1490.4606 1570.6248 1600.9654 1612.4349 2828.5738 2841.7632 2860.0890 2941.2988 2947.1152 2947.9752 2950.0640 2958.4883 2963.8266 2965.2103 2973.2799 2978.9427 2999.3742 3000.4567 3009.2151 3010.2289 3012.8802 3015.4029 3020.8423 3025.5142 3033.4001 3036.4093 3041.6951 3058.1771 3063.3432 3067.2992 3155.0961 3156.4858 3176.8202 3179.9494 5.7000 4.9772 3.8206 4.6084 4.7558 4.3918 4.4964 3.9411 2.8089 2.7435 2.8132 2.1856 1.1817 4.7920 2.3167 2.5442 3.2572 2.3119 5.5476 2.9036 1.9585 2.7450 2.1473 6.3874 2.6398 2.9408 2.4692 1.8379 2.1337 3.2324 4.5715 3.1723 3.0620 3.3044 2.2485 2.2072 6.4918 2.0719 7.1851 2.8963 2.2865 2.8361 5.3418 2.0442 1.7247 1.5890 5.0093 1.3143 1.6653 1.5342 1.5040 2.0637 2.3219 2.2536 1.8490 1.9364 1.5572 1.8370 1.8058 1.4978 1.3555 3.6350 2.1283 1.9900 1.5730 2.0819 2.1178 2.2853 1.9350 1.6584 1.7078 1.6726 1.3485 2.3540 2.3529 2.1632 1.9772 1.4076 1.6203 1.1480 2.0654 1.8422 1.9701 2.0707 1.5504 1.5920 1.5661 1.2009 1.3680 1.3950 1.3359 1.3893 1.2917 1.3818 1.5449 1.4975 1.4278 1.4182 1.3650 1.5812 1.4278 1.4905 1.6047 1.6085 1.4271 5.9449 1.2198 1.4252 4.0513 1.1017 1.0875 1.0841 1.0881 1.0860 1.0881 1.0835 1.0734 1.0601 1.0665 1.0788 1.0867 1.0920 2.6073 8.0247 7.2636 7.2285 1.0722 1.0708 1.0699 1.0733 1.0616 1.0644 1.0620 1.0656 1.0426 1.0545 1.0641 1.0625 1.0929 1.0862 1.0982 1.0678 1.0894 1.0924 1.0968 1.1013 1.1028 1.0871 1.0986 1.0989 1.0993 1.0996 1.0884 1.0889 1.0964 1.0974 0.0001 0.0010 0.0011 0.0047 0.0069 0.0195 0.0269 0.0275 0.0245 0.0278 0.0561 0.0523 0.0320 0.1448 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