Gaussian 09 GINC-KIMIK2021 CBGUSER 000216667 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.3787999999997 0 1 AuxInfo=1/0/N:14,26,24,25,19,23,7,8,22,20,12,17,9,10,15,5,6,21,13,11,18,16,4,3,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s1s13;s13;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24344.inp" -scrdir="/scratch/" chk=000216667.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216667 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 32 32 14 14 12 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 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 16 18 21 26 5 6 11 9 10 14 7 9 27 8 10 28 8 29 30 31 32 33 34 35 36 12 13 37 15 38 39 16 17 40 41 42 18 19 20 21 43 23 24 44 22 45 22 46 25 47 25 48 49 50 51 52 1.7505 1.7557 1.7572 1.8045 1.5036 1.5037 1.492 1.5025 1.5025 1.494 1.5525 1.5529 1.1103 1.5524 1.5525 1.1108 1.5477 1.1006 1.1015 1.1016 1.1005 1.1118 1.1096 1.1091 1.1122 1.5517 1.5167 1.1271 1.4993 1.1097 1.1134 1.3944 1.4095 1.0992 1.102 1.1022 1.3965 1.4109 1.4077 1.3901 1.0885 1.4066 1.3926 1.0885 1.3916 1.0932 1.4036 1.091 1.393 1.0923 1.4013 1.0882 1.0881 1.0957 1.095 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 5 5 33 4 4 4 6 6 35 3 3 3 12 12 13 11 11 11 15 15 38 11 11 16 4 4 4 40 40 41 12 12 18 1 1 13 13 13 21 1 1 15 15 15 24 16 16 22 2 2 17 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 50 50 51 1 2 3 3 3 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 26 6 11 11 10 14 14 7 9 27 9 27 27 8 10 28 10 28 28 8 29 30 29 30 30 7 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 12 13 37 13 37 37 15 38 39 38 39 39 16 17 17 40 41 42 41 42 42 18 19 19 13 20 20 21 43 43 15 23 23 24 44 44 22 45 45 17 22 22 21 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 115.6665 105.8513 101.3088 116.182 116.7924 113.6224 109.8463 109.8712 101.127 111.3727 110.3482 111.0749 112.3861 110.2539 101.0363 111.4723 110.3351 111.0297 112.5036 110.1898 104.5168 111.5281 110.54 111.4036 111.1114 107.7748 104.5045 110.5103 111.5373 111.1162 111.4544 107.7526 111.6524 106.2353 113.2527 109.3084 109.4299 106.7397 111.7963 113.4003 106.1925 109.4086 109.2112 106.5848 111.0735 110.1006 111.3672 108.92 106.6773 108.5936 115.2808 108.2345 109.1683 110.0006 108.8203 104.8207 122.6997 118.2004 119.067 115.2691 108.8808 108.8499 108.3737 108.3621 106.781 123.6466 117.954 118.3975 127.1754 112.0015 120.6803 119.9992 119.187 120.8132 128.6345 110.4941 120.8642 121.0023 119.5431 119.4546 120.1043 120.463 119.4318 123.9118 115.0977 120.972 119.1759 119.9426 120.8799 119.9575 120.6824 119.3601 119.9359 120.1324 119.9316 119.8366 120.0688 120.0945 112.2646 112.2231 107.0675 109.2712 107.8407 107.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 26 26 21 21 21 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 3 3 3 9 9 9 27 27 27 3 3 3 7 7 7 27 27 27 3 3 3 10 10 10 28 28 28 3 3 3 8 8 8 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 13 13 13 37 37 37 3 3 12 12 37 37 11 11 38 38 39 39 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 1 1 13 13 13 13 43 43 1 1 15 15 15 15 44 44 16 16 45 45 2 2 17 17 18 18 47 47 19 19 48 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 16 16 18 18 21 21 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 13 20 15 23 17 22 50 51 52 7 9 27 7 9 27 8 10 28 8 10 28 12 13 37 12 13 37 5 33 34 5 33 34 6 35 36 6 35 36 40 41 42 40 41 42 8 29 30 8 29 30 8 29 30 4 33 34 4 33 34 4 33 34 7 31 32 7 31 32 7 31 32 4 35 36 4 35 36 4 35 36 6 31 32 6 31 32 6 31 32 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 18 19 18 19 18 19 1 20 1 20 21 43 21 43 1 23 1 23 24 44 24 44 22 45 22 45 2 22 2 22 25 47 25 47 25 48 25 48 21 46 21 46 20 46 20 46 24 49 24 49 23 49 23 49 -30.5398 153.8243 0.445 -178.5679 18.3981 -163.1553 53.6582 -69.8814 171.8224 49.9941 -68.0734 169.1323 177.6245 59.557 -63.2373 -50.1783 67.8301 -169.3976 -177.4113 -59.4029 63.3693 67.8067 -171.46 -50.9445 -172.6504 -51.917 68.5984 -43.3025 -162.3891 80.7624 -166.8257 74.0876 -42.7609 43.1058 -81.1588 162.128 166.6155 42.3509 -74.3623 62.6881 -59.3055 -175.3572 -63.0041 175.0023 58.9506 -29.901 -150.3907 89.7249 88.3824 -32.1073 -151.9917 -147.5646 91.9457 -27.9387 58.3495 175.5963 -67.839 -53.5451 63.7017 -179.7337 -178.802 -61.5552 55.0094 30.4043 -89.2051 150.9523 -87.9255 152.4651 32.6225 148.0524 28.443 -91.3995 -57.8872 68.5824 -175.1062 53.9281 -179.6023 -63.2909 179.2574 -54.273 62.0384 -0.3126 118.8881 -120.9158 120.2601 -120.5392 -0.3431 -119.5533 -0.3526 119.8435 26.8555 -96.7761 149.6676 -94.5719 141.7966 28.2403 148.3921 24.7605 -88.7957 -62.5773 119.5301 59.4413 -118.4513 175.2513 -2.6413 50.0953 -130.4176 172.79 -7.7229 -72.902 106.5851 6.848 -177.8576 -175.2769 0.0175 178.2764 -2.0323 0.3053 179.9966 1.3997 -179.6774 -178.0852 0.8376 -179.783 0.1548 -0.2684 179.6694 175.659 -4.6993 -0.2983 179.3434 178.0056 -0.3537 -1.6805 179.9602 178.2972 -1.7169 -0.8046 179.1813 -0.3376 179.8072 179.7246 -0.1307 0.2522 179.799 -179.3932 0.1536 -178.4241 2.0335 0.0724 -179.4701 0.1828 -179.8521 -179.8033 0.1618 0.3799 -179.5852 -179.7646 0.2704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 23436 NPrTT= 116062 LenC2= 20505 LenP2D= 62829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.30D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00250 0.00347 0.00449 0.00632 0.00854 0.00970 0.01037 0.01147 0.01275 0.01377 0.01472 0.01592 0.01721 0.01841 0.01879 0.01913 0.01973 0.02050 0.02058 0.02063 0.02083 0.02087 0.02104 0.02122 0.02126 0.02136 0.02150 0.02222 0.02262 0.03132 0.03442 0.03645 0.04056 0.04405 0.04534 0.04719 0.05044 0.05197 0.05229 0.05322 0.05561 0.05599 0.05670 0.05970 0.06489 0.06825 0.06826 0.06916 0.06935 0.07033 0.07263 0.08441 0.08595 0.08765 0.08928 0.09030 0.09671 0.09727 0.10023 0.10211 0.10593 0.10694 0.12833 0.14765 0.15283 0.15651 0.15836 0.15935 0.15987 0.15995 0.15999 0.16000 0.16001 0.16002 0.16004 0.16016 0.16059 0.16136 0.16198 0.16597 0.17555 0.18332 0.21518 0.21681 0.22002 0.22508 0.22763 0.23712 0.24194 0.24555 0.24647 0.24964 0.25167 0.25336 0.25386 0.25912 0.26245 0.27161 0.27490 0.27660 0.28055 0.28289 0.28817 0.29833 0.30024 0.30421 0.30878 0.31453 0.32151 0.32238 0.32340 0.32380 0.32415 0.32557 0.32632 0.32652 0.32739 0.32958 0.33302 0.33451 0.33487 0.33508 0.33540 0.33625 0.33642 0.33731 0.33894 0.33920 0.34197 0.34336 0.34453 0.34561 0.34707 0.34989 0.35032 0.35081 0.35089 0.40332 0.41043 0.41238 0.41662 0.44102 0.45025 0.45104 0.45879 0.46157 0.46197 0.46787 0.49379 RFO step: Lambda=-1.23421954D-07. 1 2 3 0.00105248 0.00000122 0.00000000 0.00000058 0.00000029 0.00000029 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 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 3.46427 3.47913 3.46621 3.54357 2.82944 2.82778 2.78815 2.80243 2.80392 2.77804 2.93973 2.93720 2.08473 2.93794 2.93759 2.08447 2.96002 2.08480 2.08490 2.08454 2.08445 2.09276 2.12348 2.12175 2.09262 2.95518 2.88801 2.11714 2.88117 2.09135 2.09362 2.67736 2.68005 2.11953 2.08897 2.08891 2.68577 2.69055 2.68190 2.66814 2.07030 2.68650 2.66203 2.07418 2.65787 2.06998 2.67900 2.07020 2.65996 2.07187 2.67072 2.06952 2.06995 2.08127 2.08138 2.08041 1.95202 1.78924 1.77469 2.07857 2.07899 1.97595 1.97448 1.97424 1.76215 1.93896 1.93740 1.94105 1.96128 1.91881 1.76218 1.94205 1.93002 1.93896 1.97129 1.91547 1.81630 1.94217 1.91332 1.95148 1.93917 1.90051 1.81561 1.91414 1.94310 1.93781 1.95080 1.90144 1.92526 1.89405 1.95328 1.91412 1.91195 1.86392 1.92678 1.95407 1.89338 1.90938 1.91375 1.86521 1.93570 1.94572 1.96572 1.93728 1.83232 1.84224 2.05854 1.88585 1.86786 1.87042 1.92154 1.84888 2.15269 2.06070 2.06864 1.97966 1.91628 1.91618 1.88143 1.88171 1.88593 2.20310 2.03572 2.04396 2.20795 1.98234 2.08933 2.12852 2.04961 2.10504 2.24954 1.93220 2.10080 2.14466 2.05771 2.08081 2.11477 2.08413 2.08421 2.16965 2.03712 2.07641 2.08841 2.09102 2.10362 2.11459 2.08104 2.08754 2.07807 2.09972 2.10539 2.08428 2.09020 2.10870 1.93270 1.93465 1.83855 1.93476 1.91040 1.91024 -0.69197 2.54129 0.25186 -2.92896 0.02657 -3.11393 1.06182 -1.09310 3.12554 0.88848 -1.17136 2.97101 -3.07111 1.15224 -0.98858 -0.89155 1.16721 -2.98243 3.06829 -1.15614 0.97741 1.01565 -3.09926 -1.03212 -3.08393 -0.91565 1.15148 -0.85260 -2.94991 1.28084 -3.12796 1.05791 -0.99452 0.84790 -1.28388 2.94525 3.12338 0.99161 -1.06245 1.14252 -0.96343 -3.03441 -1.13370 3.04353 0.97255 -0.52679 -2.63119 1.54862 1.53152 -0.57288 -2.67626 -2.59206 1.58672 -0.51666 1.05271 3.13790 -1.10488 -0.89536 1.18983 -3.05295 -3.07895 -0.99376 1.04664 0.53389 -1.53994 2.63756 -1.52712 2.68223 0.57654 2.59498 0.52114 -1.58454 -1.04352 1.11434 -3.12859 0.90516 3.06303 -1.17990 3.09773 -1.02759 1.01266 -0.00409 2.05348 -2.10257 2.09404 -2.13157 -0.00443 -2.06176 -0.00419 2.12295 0.63117 -1.49154 2.80745 -1.54191 2.61856 0.63437 2.75892 0.63620 -1.34799 -1.08373 2.11051 1.08366 -2.00528 3.05976 -0.02918 0.75137 -2.42174 2.88197 -0.29114 -1.39811 1.71197 0.13124 -3.10709 -3.06323 -0.01838 3.11534 -0.03174 0.02381 -3.12327 -0.07098 3.11314 3.10226 0.00319 -3.11230 0.02741 0.00073 3.14044 3.05554 -0.09948 -0.00124 3.12692 3.13359 -0.00911 -0.00234 3.13815 -3.10925 0.03870 -0.00304 -3.13828 -0.00485 3.13839 3.13865 -0.00129 0.01623 3.13977 -3.11194 0.01160 3.12954 0.00613 -0.01103 -3.13444 -0.00114 -3.13905 3.13408 -0.00383 0.00496 -3.14036 -3.13829 -0.00042 -0.00004 -0.00002 -0.00006 0.00001 -0.00005 -0.00006 -0.00008 -0.00004 -0.00005 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00007 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00014 0.00008 0.00009 0.00029 0.00030 0.00028 0.00008 0.00013 0.00023 -0.00021 0.00010 0.00005 0.00004 -0.00019 0.00031 -0.00034 0.00010 0.00006 0.00005 -0.00015 -0.00007 0.00000 0.00011 -0.00001 0.00003 -0.00006 -0.00002 0.00015 -0.00004 0.00002 -0.00004 -0.00005 0.00004 -0.00007 0.00012 0.00010 -0.00021 0.00001 -0.00004 0.00020 -0.00001 -0.00022 0.00007 0.00000 0.00019 0.00021 0.00007 -0.00002 -0.00029 -0.00021 0.00025 -0.00016 0.00002 0.00003 -0.00002 -0.00018 0.00002 -0.00006 0.00003 0.00017 0.00003 0.00005 -0.00008 -0.00007 -0.00012 0.00013 -0.00010 -0.00003 -0.00031 0.00014 0.00015 -0.00016 0.00009 0.00008 -0.00013 -0.00001 0.00013 -0.00007 0.00010 -0.00003 -0.00014 0.00005 0.00009 0.00004 -0.00019 0.00015 -0.00002 0.00003 -0.00001 -0.00009 0.00007 0.00002 0.00008 -0.00005 -0.00003 -0.00002 0.00006 -0.00004 -0.00010 0.00002 -0.00010 0.00006 0.00008 0.00002 -0.00159 -0.00138 0.00139 0.00113 0.00276 0.00247 -0.00098 -0.00100 -0.00099 -0.00032 -0.00040 -0.00009 0.00043 0.00034 0.00065 0.00056 0.00065 0.00029 -0.00018 -0.00009 -0.00045 -0.00083 -0.00056 -0.00064 -0.00005 0.00022 0.00014 0.00061 0.00050 0.00045 0.00010 -0.00001 -0.00006 -0.00036 -0.00018 -0.00030 0.00013 0.00030 0.00018 0.00018 0.00015 0.00025 -0.00041 -0.00044 -0.00034 -0.00005 0.00000 0.00001 -0.00014 -0.00009 -0.00009 -0.00032 -0.00027 -0.00027 -0.00043 -0.00043 -0.00047 -0.00062 -0.00061 -0.00066 -0.00057 -0.00057 -0.00061 -0.00054 -0.00062 -0.00063 -0.00034 -0.00042 -0.00043 -0.00023 -0.00031 -0.00031 -0.00011 -0.00003 -0.00011 0.00011 0.00019 0.00010 0.00011 0.00018 0.00010 0.00037 0.00055 0.00046 0.00033 0.00050 0.00041 0.00026 0.00044 0.00035 0.00098 0.00089 0.00116 0.00058 0.00050 0.00076 0.00099 0.00090 0.00117 -0.00045 -0.00035 -0.00006 0.00004 -0.00052 -0.00041 -0.00090 -0.00087 -0.00091 -0.00088 -0.00112 -0.00108 0.00070 0.00047 0.00059 0.00036 -0.00023 -0.00011 -0.00012 -0.00001 -0.00011 0.00018 -0.00014 0.00015 -0.00013 -0.00008 -0.00010 -0.00004 -0.00049 -0.00054 -0.00027 -0.00032 -0.00052 -0.00022 -0.00064 -0.00034 0.00017 0.00022 -0.00008 -0.00002 -0.00004 0.00004 -0.00009 -0.00002 -0.00009 -0.00026 -0.00003 -0.00020 0.00060 0.00078 0.00033 0.00050 -0.00006 0.00000 -0.00012 -0.00006 0.00012 0.00006 0.00004 -0.00002 3.46413 3.47908 3.46600 3.54369 2.82916 2.82742 2.78772 2.80232 2.80374 2.77780 2.93968 2.93739 2.08473 2.93797 2.93774 2.08444 2.95993 2.08480 2.08492 2.08453 2.08446 2.09277 2.12349 2.12178 2.09264 2.95523 2.88811 2.11728 2.88110 2.09137 2.09366 2.67719 2.68016 2.11950 2.08902 2.08895 2.68568 2.69062 2.68191 2.66804 2.07027 2.68649 2.66201 2.07416 2.65789 2.06995 2.67907 2.07019 2.65997 2.07184 2.67075 2.06953 2.06994 2.08125 2.08137 2.08040 1.95188 1.78932 1.77478 2.07886 2.07929 1.97623 1.97456 1.97437 1.76238 1.93875 1.93750 1.94109 1.96133 1.91862 1.76249 1.94171 1.93011 1.93902 1.97134 1.91532 1.81623 1.94217 1.91344 1.95147 1.93920 1.90045 1.81559 1.91429 1.94306 1.93782 1.95076 1.90139 1.92531 1.89399 1.95340 1.91422 1.91174 1.86393 1.92674 1.95427 1.89337 1.90916 1.91382 1.86521 1.93589 1.94593 1.96579 1.93726 1.83204 1.84203 2.05879 1.88570 1.86788 1.87045 1.92152 1.84871 2.15271 2.06064 2.06867 1.97983 1.91630 1.91623 1.88135 1.88165 1.88581 2.20323 2.03563 2.04392 2.20764 1.98248 2.08948 2.12835 2.04970 2.10512 2.24940 1.93220 2.10093 2.14459 2.05782 2.08078 2.11464 2.08418 2.08429 2.16969 2.03694 2.07656 2.08839 2.09105 2.10361 2.11450 2.08111 2.08755 2.07815 2.09967 2.10536 2.08426 2.09026 2.10866 1.93260 1.93468 1.83846 1.93482 1.91048 1.91026 -0.69356 2.53991 0.25325 -2.92783 0.02934 -3.11146 1.06084 -1.09410 3.12456 0.88816 -1.17176 2.97092 -3.07068 1.15259 -0.98792 -0.89099 1.16787 -2.98214 3.06811 -1.15623 0.97695 1.01481 -3.09982 -1.03277 -3.08399 -0.91543 1.15162 -0.85199 -2.94941 1.28130 -3.12786 1.05790 -0.99458 0.84754 -1.28406 2.94495 3.12351 0.99191 -1.06227 1.14271 -0.96329 -3.03416 -1.13410 3.04309 0.97222 -0.52684 -2.63119 1.54862 1.53138 -0.57297 -2.67635 -2.59238 1.58645 -0.51692 1.05228 3.13748 -1.10536 -0.89598 1.18922 -3.05362 -3.07953 -0.99433 1.04602 0.53335 -1.54057 2.63693 -1.52746 2.68181 0.57612 2.59475 0.52084 -1.58485 -1.04363 1.11431 -3.12870 0.90527 3.06321 -1.17980 3.09784 -1.02741 1.01276 -0.00372 2.05403 -2.10211 2.09437 -2.13107 -0.00402 -2.06149 -0.00375 2.12330 0.63215 -1.49065 2.80861 -1.54133 2.61906 0.63513 2.75991 0.63711 -1.34682 -1.08418 2.11017 1.08360 -2.00524 3.05924 -0.02959 0.75047 -2.42260 2.88106 -0.29202 -1.39922 1.71088 0.13194 -3.10662 -3.06264 -0.01801 3.11512 -0.03186 0.02369 -3.12329 -0.07108 3.11332 3.10212 0.00335 -3.11243 0.02733 0.00064 3.14040 3.05505 -0.10003 -0.00151 3.12660 3.13307 -0.00933 -0.00298 3.13781 -3.10908 0.03892 -0.00312 -3.13830 -0.00488 3.13843 3.13856 -0.00131 0.01614 3.13951 -3.11197 0.01140 3.13014 0.00691 -0.01070 -3.13394 -0.00120 -3.13905 3.13396 -0.00389 0.00508 -3.14030 -3.13824 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.005795 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525537e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 16 18 21 26 5 6 11 9 10 14 7 9 27 8 10 28 8 29 30 31 32 33 34 35 36 12 13 37 15 38 39 16 17 40 41 42 18 19 20 21 43 23 24 44 22 45 22 46 25 47 25 48 49 50 51 52 1.8332 1.8411 1.8342 1.8752 1.4973 1.4964 1.4754 1.483 1.4838 1.4701 1.5556 1.5543 1.1032 1.5547 1.5545 1.1031 1.5664 1.1032 1.1033 1.1031 1.103 1.1074 1.1237 1.1228 1.1074 1.5638 1.5283 1.1203 1.5246 1.1067 1.1079 1.4168 1.4182 1.1216 1.1054 1.1054 1.4212 1.4238 1.4192 1.4119 1.0956 1.4216 1.4087 1.0976 1.4065 1.0954 1.4177 1.0955 1.4076 1.0964 1.4133 1.0951 1.0954 1.1014 1.1014 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 21 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 5 5 33 4 4 4 6 6 35 3 3 3 12 12 13 11 11 11 15 15 38 11 11 16 4 4 4 40 40 41 12 12 18 1 1 13 13 13 21 1 1 15 15 15 24 16 16 22 2 2 17 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 50 50 51 1 2 3 3 3 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 26 6 11 11 10 14 14 7 9 27 9 27 27 8 10 28 10 28 28 8 29 30 29 30 30 7 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 12 13 37 13 37 37 15 38 39 38 39 39 16 17 17 40 41 42 41 42 42 18 19 19 13 20 20 21 43 43 15 23 23 24 44 44 22 45 45 17 22 22 21 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 111.8425 102.516 101.6824 119.0931 119.1171 113.2134 113.1295 113.1158 100.9635 111.094 111.0047 111.2138 112.3733 109.9397 100.9653 111.2715 110.5818 111.0944 112.9465 109.7486 104.0662 111.2783 109.6254 111.8114 111.1061 108.8913 104.0268 109.6721 111.3314 111.0281 111.7727 108.9447 110.3095 108.5212 111.9144 109.6711 109.5465 106.7946 110.3966 111.9597 108.4826 109.3993 109.6497 106.8686 110.9075 111.4818 112.6274 110.9979 104.9844 105.5528 117.9458 108.0515 107.0205 107.1674 110.0959 105.9332 123.3399 118.0694 118.5241 113.4259 109.7945 109.7888 107.798 107.8142 108.0561 126.2283 116.6384 117.1102 126.5065 113.5796 119.7097 121.9551 117.4342 120.61 128.889 110.7071 120.3668 122.8802 117.8982 119.2215 121.1676 119.4116 119.4163 124.3117 116.7185 118.9698 119.657 119.8065 120.5283 121.1572 119.2347 119.6071 119.0645 120.3054 120.6301 119.4203 119.7598 120.8195 110.7356 110.8474 105.3414 110.8536 109.4579 109.4485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 26 26 21 21 21 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 3 3 3 9 9 9 27 27 27 3 3 3 7 7 7 27 27 27 3 3 3 10 10 10 28 28 28 3 3 3 8 8 8 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 13 13 13 37 37 37 3 3 12 12 37 37 11 11 38 38 39 39 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 1 1 13 13 13 13 43 43 1 1 15 15 15 15 44 44 16 16 45 45 2 2 17 17 18 18 47 47 19 19 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 16 16 18 18 21 21 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 13 20 15 23 17 22 50 51 52 7 9 27 7 9 27 8 10 28 8 10 28 12 13 37 12 13 37 5 33 34 5 33 34 6 35 36 6 35 36 40 41 42 40 41 42 8 29 30 8 29 30 8 29 30 4 33 34 4 33 34 4 33 34 7 31 32 7 31 32 7 31 32 4 35 36 4 35 36 4 35 36 6 31 32 6 31 32 6 31 32 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 18 19 18 19 18 19 1 20 1 20 21 43 21 43 1 23 1 23 24 44 24 44 22 45 22 45 2 22 2 22 25 47 25 47 25 48 25 48 21 46 21 46 20 46 20 46 24 49 24 49 23 49 23 -39.647 145.605 14.4303 -167.8171 1.5226 -178.4152 60.8378 -62.6301 179.0805 50.9059 -67.1137 170.2263 -175.9617 66.0187 -56.6413 -51.082 66.8764 -170.8807 175.7999 -66.2417 56.0012 58.1922 -177.5744 -59.1363 -176.6964 -52.463 65.9751 -48.8502 -169.0175 73.3869 -179.2189 60.6138 -56.9818 48.5809 -73.5607 168.7504 178.9565 56.8149 -60.874 65.4618 -55.2007 -173.8589 -64.956 174.3815 55.7233 -30.1829 -150.7561 88.7291 87.7495 -32.8237 -153.3385 -148.5142 90.9126 -29.6022 60.3159 179.7886 -63.3051 -51.3004 68.1723 -174.9214 -176.4111 -56.9384 59.9679 30.5899 -88.2322 151.1209 -87.4975 153.6805 33.0336 148.6814 29.8594 -90.7875 -59.7894 63.8469 -179.255 51.8621 175.4984 -67.6035 177.487 -58.8767 58.0214 -0.2344 117.6557 -120.4681 119.9799 -122.1299 -0.2538 -118.1301 -0.2399 121.6362 36.1634 -85.4591 160.855 -88.3449 150.0325 36.3466 158.0744 36.4518 -77.2341 -62.0933 120.9235 62.0891 -114.894 175.3113 -1.6719 43.0504 -138.7552 165.1247 -16.681 -80.1057 98.0886 7.5196 -178.0232 -175.5102 -1.053 178.496 -1.8188 1.3644 -178.9504 -4.0668 178.3698 177.7464 0.183 -178.3217 1.5704 0.042 179.9341 175.0694 -5.7 -0.0712 179.1594 179.5414 -0.5221 -0.1339 179.8026 -178.147 2.2171 -0.1743 -179.8102 -0.2776 179.8166 179.8317 -0.0741 0.9298 179.8955 -178.3009 0.6649 179.3093 0.3512 -0.632 -179.5901 -0.0652 -179.8541 179.5693 -0.2196 0.284 -179.9294 -179.8106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00039 0.00010 0.00326 0.00002 -0.00004 0.00149 -0.00009 0.00037 -0.00006 0.00022 -0.00005 0.00047 -0.00181 0.00015 0.00013 0.00005 0.00002 0.00005 0.00005 -0.00006 0.00021 -0.00058 -0.00003 0.00033 -0.00023 -0.00018 0.00015 -0.00026 -0.00121 0.00164 -0.00074 -0.00049 0.00003 -0.00093 -0.00230 -0.00008 -0.00180 -0.00402 0.00208 0.00061 -0.00234 -0.00647 0.00858 -0.01349 -0.01139 0.00267 0.00436 -0.00199 -0.01077 -0.00806 0.00724 -0.00743 -0.01170 -0.00542 -0.00449 0.00008 0.00377 -0.01302 -0.00662 -0.01501 -0.02133 0.01268 -0.04527 -0.04554 -0.05389 0.02913 -0.12490 0.05459 -0.02548 0.07328 -0.02934 0.00706 0.01887 -0.05171 0.02906 -0.03116 -0.00146 0.02202 -0.00017 -0.00520 0.00125 0.02094 0.04519 0.00120 -0.00809 0.01695 -0.02006 -0.01460 0.00376 -0.00808 -0.00953 -0.00047 0.01156 -0.00732 0.01897 0.00779 0.02561 -0.01784 0.00686 -0.00098 -0.08572 0.33072 0.00761 0.03553 -0.04617 -0.27449 0.06992 -0.06315 -0.50654 0.15829 0.53668 -0.15318 -0.02639 0.26747 0.10980 0.17598 0.18946 -0.06570 -0.30335 -0.38250 0.07323 0.61096 -0.58618 0.53688 -0.45430 -0.23568 -0.90373 -0.46677 -0.55274 0.19890 -0.41082 -0.03769 -0.10161 0.30004 -0.17574 -0.20074 0.21020 0.21670 0.17603 0.11054 0.30531 0.34686 -0.02974 0.17716 -0.03865 0.04981 0.06904 -0.05042 -0.08803 0.24626 0.00522 0.09437 0.06994 0.12736 -0.15353 -0.21600 0.09231 -0.12686 0.00397 -0.21484 0.07393 -0.25059 0.44570 -0.37948 0.03616 0.20249 0.12015 -0.17094 0.64418 0.54675 0.10111 0.54998 0.05896 0.33218 -0.15991 -0.06815 0.02998 0.45789 0.03290 -0.05770 0.24592 -0.69142 -0.31887 0.00423 -0.06020 0.02200 0.13493 0.93303 0.02665 0.04417 -0.49096 -0.35247 0.53126 -0.22567 -0.19074 0.17853 0.33779 -0.14009 -0.16544 -0.24916 -0.39863 -0.22709 0.16329 0.23682 0.38377 -0.09426 0.24667 -0.02218 -0.02933 0.16154 -0.08749 -0.40452 -0.08453 0.17836 -0.04544 -0.16476 0.05033 0.09933 -0.00776 -0.05112 -0.02068 0.09366 -0.10316 -0.13837 0.13985 -0.05837 -0.63867 -0.20551 -0.00339 0.40544 -0.43899 -0.03466 -0.96630 0.20558 0.53024 0.01505 -0.24645 -0.02983 -0.14190 0.57746 -0.14888 0.05036 -0.13851 0.13601 0.11470 0.14403 0.05498 -0.34934 -0.06169 -0.41490 0.11192 -0.10669 0.51799 -0.48288 -1.46208 0.43082 0.65305 0.21841 -1.52805 -0.55144 -0.14094 -0.54455 -0.26620 -0.19994 -0.08575 -0.03021 0.03361 -0.11234 -0.05406 -0.29426 1.30403 -0.16473 0.36162 -0.59477 0.61704 0.08385 0.19778 0.33076 -0.18751 0.46246 -0.01496 0.16158 -0.09279 0.03362 -0.03973 0.01659 0.19204 -0.14753 0.01440 0.03539 -0.01072 0.02428 -0.03351 0.00109 0.04122 -0.02367 -0.01139 0.00138 -0.02396 -0.15471 0.00742 0.00674 0.01125 0.01069 -0.02382 -0.02265 0.00307 -0.01861 -0.00044 0.01141 -0.01523 -0.02935 -0.00199 -0.00681 0.02048 -0.06539 0.00260 -0.07003 0.00704 0.00572 0.00774 -0.00456 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -1.5861 1.0727 -2.7536 3.3539 -160.5004 -173.8219 -162.3584 3.3379 8.9811 -2.9031 5.0598 -8.2617 3.2018 3.3379 8.9811 -2.9031 96.2532 97.3535 -41.7633 55.1548 54.2816 -37.0885 33.0750 26.8576 -17.5751 -23.3150 -6368.8798 -5897.5943 -1439.0814 -599.4690 82.6646 -839.4130 -10.1431 -156.3179 103.8117 -2118.7143 -1301.0645 -1131.7320 113.7487 14.9491 -221.8279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.3787999999997 AuxInfo=1/0/N:14,26,24,25,19,23,7,8,22,20,12,17,9,10,15,5,6,21,13,11,18,16,4,3,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s1s13;s13;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2225096 0.1491810 0.1063639 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= 313 314 314 314 315 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 116062 LenC2= 20353 LenP2D= 62079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.47D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 312 312 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1757.55711488678 -1757.68510102519 -0.127986138411 -1758.00520931163 -0.320108286439 -1758.00082694438 0.004382367249 -1758.02283228388 -0.022005339501 -1758.02581698967 -0.002984705791 -1758.02589331233 -0.000076322659 -1758.02590274928 -0.000009436952 -1758.02604670242 -0.000143953144 -1758.02605892127 -0.000012218843 -1758.02605191024 0.000007011024 -1758.02606053672 -0.000008626474 -1758.02606076511 -0.000000228391 -1758.02606076679 -0.000000001678 -1758.02606076700 -0.000000000214 -1758.02606076698 0.000000000022 -1758.02606077 16 1.751920303453e+03 -9.652522440789e+03 3.379688709230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.24016448e-01 4.22016919e-01 -1.08335360e+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 16 16 7 7 6 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 0.015774909 -0.009580598 0.035192893 -0.022593770 -0.031135466 0.015980276 -0.004584429 0.000234322 -0.005636067 -0.001009236 -0.013922931 -0.012729495 0.002259338 0.001265977 0.000179878 0.000396558 -0.000917948 0.002316016 0.004725104 0.004691012 -0.002478031 -0.002368092 -0.002631830 0.005731255 0.000224007 0.009659075 0.006838859 -0.001736096 0.007956627 0.008136638 -0.004634732 0.002381032 0.004544301 -0.002205674 -0.004156076 -0.014338625 -0.014082863 0.010378753 -0.011386834 0.003640197 0.015592546 0.015710740 -0.002409168 0.006504838 -0.013397223 -0.006486240 -0.005565169 -0.003643641 0.007483369 0.005587334 -0.000948519 0.007761886 0.005775710 -0.003748245 -0.002227748 -0.000629051 0.000130288 -0.001682096 -0.006950226 0.004348786 0.001993817 -0.000327803 -0.000925843 0.004378607 -0.003984654 0.006638445 0.007097633 0.001911074 0.004418954 0.009881965 0.007565310 -0.005016251 0.007558903 0.003221382 0.002753779 -0.009043656 0.010121405 -0.018517049 -0.004215348 0.000405755 0.001779597 -0.000735676 0.004014692 -0.003190376 -0.000765106 0.001621804 -0.001653032 0.001676031 -0.001177933 -0.000812915 0.000766754 -0.001816577 0.000104363 -0.002397780 -0.000033645 0.000151488 0.001774965 -0.002771837 -0.001042186 -0.002619943 -0.004056004 -0.004332642 -0.000986910 -0.002451022 -0.005016302 0.001647973 -0.002565758 -0.000922396 0.003218130 -0.005073461 0.005072283 0.003717923 0.000680707 0.002286794 -0.003864428 0.002469377 0.001423496 0.001959414 -0.009787920 -0.006301853 0.000646983 0.001617873 -0.002262564 -0.002100649 -0.001213938 0.001252369 -0.001783003 0.002464453 -0.003104176 -0.002848574 0.001077229 -0.004721634 0.001863359 0.000287096 0.000218076 -0.001337891 -0.002629697 0.000189552 -0.000773658 -0.001869757 0.002122494 0.003254889 0.003028335 -0.002596922 0.004261838 0.001139415 0.002510125 0.004089830 -0.000254137 -0.003164037 -0.001838055 0.005132485 0.000442644 -0.000723560 -0.001282181 0.001412469 0.035192893 0.006912391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1758.04596532760 -1758.04592866908 0.000036658520 -1758.04593241046 -0.000003741387 -1758.04622296992 -0.000290559456 -1758.04623349974 -0.000010529816 -1758.04623177926 0.000001720474 -1758.04623402945 -0.000002250186 -1758.04623407354 -0.000000044090 -1758.04623407446 -0.000000000920 -1758.04623407473 -0.000000000271 -1758.04623407469 0.000000000038 -1758.04623407 11 1.750859215803e+03 -9.558135619825e+03 3.333163418101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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80.072121 80.072619 495.255499 495.444709 1.750859215803D+03 PT13928S 2017-11-22T04:16:29.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74099 1.22740 0.97746 1.00616 1.07596 0.83979 1.79519 1.80290 1.80035 0.21068 0.20948 0.21038 0.66887 0.76703 0.72857 0.45148 0.63915 0.65730 0.74100 1.22742 0.97691 1.00818 1.07486 0.83234 1.79553 1.80417 1.79825 0.21107 0.20999 0.21073 0.66716 0.77465 0.70172 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22733 0.97836 1.00610 1.08179 0.86056 1.79502 1.80355 1.79684 0.21108 0.20978 0.21133 0.66072 0.76921 0.67674 0.49423 0.69799 0.62542 0.74105 1.22734 0.97793 1.00770 1.08031 0.85547 1.79500 1.79923 1.80100 0.21145 0.21105 0.21062 0.65559 0.70678 0.73126 0.48864 0.64169 0.65616 1.15942 0.83079 0.82571 0.80769 1.10754 0.90191 0.99826 0.28132 0.06993 0.16303 1.15935 0.83096 0.82884 0.72705 0.90409 1.05691 1.06167 0.04364 0.21318 0.22126 1.17438 0.81395 0.73035 0.59826 0.90693 0.78217 0.89457 0.14333 0.00758 0.06447 1.17438 0.81397 0.73134 0.59345 0.81590 0.92529 0.84175 0.01956 0.13875 0.06919 1.17431 0.81417 0.72551 0.63762 0.91221 0.90167 0.83751 0.19523 0.15902 0.08489 1.17431 0.81417 0.72561 0.63594 0.89887 0.86313 0.89035 0.15889 0.09820 0.18196 1.17435 0.81415 0.72992 0.63160 0.82459 0.93105 0.87019 0.05047 0.25629 0.15667 1.17435 0.81414 0.73021 0.63132 0.90997 0.82152 0.89423 0.16083 0.12249 0.17009 1.17433 0.81392 0.72360 0.65430 0.90778 0.83125 0.86092 0.14741 0.01113 0.09172 1.17426 0.81405 0.71966 0.69918 0.84849 0.93569 0.89191 0.05386 0.27128 0.19957 1.17438 0.81374 0.75236 0.40076 0.86840 0.87677 0.84119 -0.23931 -0.05300 -0.06490 1.17430 0.81432 0.73581 0.68123 0.84786 0.92509 0.90380 0.13036 0.20666 0.19072 1.17438 0.81392 0.75420 0.37400 0.88437 0.81507 0.88107 -0.04448 0.03561 -0.31564 1.17438 0.81378 0.73343 0.72867 0.83074 0.88644 0.86551 0.12131 0.11303 0.10363 1.17433 0.81386 0.74486 0.57724 0.88685 0.88586 0.85827 0.13343 0.06798 0.24806 1.17444 0.81378 0.73875 0.74762 0.87472 0.81113 0.87622 0.08299 0.20368 -0.00586 1.17440 0.81403 0.75307 0.54530 0.89937 0.81161 0.90107 0.09443 0.21415 0.22452 1.17439 0.81402 0.75335 0.53491 0.89136 0.87545 0.84571 0.09827 0.05276 0.22785 1.17443 0.81393 0.74014 0.68040 0.83098 0.88589 0.85461 0.05988 0.04261 0.14749 1.17437 0.81409 0.75104 0.54503 0.87076 0.90925 0.83857 0.03054 0.18696 0.12979 1.17437 0.81406 0.75124 0.54151 0.87981 0.82170 0.91592 0.02111 0.16858 0.19513 1.17439 0.81415 0.75275 0.52365 0.90043 0.81688 0.89465 0.09130 0.22111 0.06087 1.17441 0.81415 0.75438 0.53680 0.90938 0.80537 0.89126 0.15179 0.17196 0.03507 1.17426 0.81437 0.72387 0.81788 0.91732 0.90684 0.87330 0.23999 0.20427 0.19636 0.52021 0.23347 0.51830 0.23508 0.51410 0.28439 0.51573 0.25676 0.51581 0.25438 0.51426 0.28713 0.51500 0.25994 0.51281 0.30780 0.51376 0.30196 0.51501 0.26001 0.51806 0.28685 0.51607 0.26652 0.50924 0.24252 0.50872 0.31054 0.51301 0.26485 0.51300 0.26399 0.51665 0.24333 0.51713 0.25583 0.51358 0.23355 0.51368 0.24059 0.51471 0.24083 0.51605 0.25574 0.51576 0.25457 0.50706 0.22784 0.50720 0.22897 0.50562 0.22869 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 S S N N C 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 0.152898 0.201726 -0.145596 -0.046970 -0.115986 -0.123571 -0.442153 -0.441424 -0.439264 -0.429144 -0.216344 -0.607951 0.629615 -0.610127 0.627497 -0.370929 -0.390750 -0.317478 -0.431935 -0.268066 -0.230370 -0.250395 -0.283433 -0.250179 -0.244561 -0.868477 0.246317 0.246623 0.201506 0.227507 0.229809 0.198617 0.225067 0.179395 0.184284 0.224984 0.195095 0.217408 0.248244 0.180744 0.222140 0.223008 0.240022 0.227043 0.252868 0.245736 0.244462 0.228206 0.229664 0.265097 0.263833 0.265690 0.00000 -6.76929081e-01 5.27689163e-01 -1.06044302e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7206 1.3413 -2.6954 3.4676 -157.4417 -174.6692 -163.4266 2.6626 7.1924 -4.4339 7.7374 -9.4900 1.7526 2.6626 7.1924 -4.4339 92.7825 127.6184 -46.5744 46.7784 61.2823 -34.6365 32.4534 29.8787 -13.3069 -24.1628 -6372.9919 -6374.9943 -1513.6926 -538.2235 28.2059 -854.0808 -49.9000 -177.0918 105.0062 -2207.4438 -1331.5119 -1225.6161 110.6088 -4.6475 -204.3508 0 -1758.0462341 9.731E-9 2.998E-5 5.7525949,-7.0555921,1.3029971,1.9796077,5.3474062,-3.2964619 C01 [X(C22H26N2S2)] -0.6769291 0.5276892 -1.060443 @ -0.000026261 0.000004982 -0.000046897 0.000045690 0.000020821 0.000038954 -0.000138080 -0.000019240 -0.000104772 -0.000011917 -0.000028492 -0.000010257 0.000033312 -0.000070871 0.000096466 0.000131731 -0.000001283 -0.000002986 -0.000003191 -0.000005895 -0.000003648 0.000010327 0.000001692 -0.000001731 -0.000051985 0.000015045 -0.000007975 -0.000024172 0.000040987 -0.000044004 0.000029768 0.000094510 0.000110662 0.000038961 0.000005777 0.000016150 0.000055797 -0.000024878 0.000054857 0.000053739 -0.000046570 0.000023230 -0.000022259 -0.000042342 0.000024475 -0.000001618 0.000030698 -0.000032417 -0.000062648 -0.000025468 -0.000011360 -0.000001705 0.000008323 -0.000030090 0.000006334 0.000017968 -0.000037906 0.000018746 -0.000025293 0.000017560 -0.000030576 0.000032472 -0.000043807 0.000007792 -0.000020938 0.000022249 -0.000004280 -0.000008611 0.000018763 -0.000020605 -0.000008871 -0.000013985 0.000006466 0.000001073 0.000003416 -0.000002748 0.000006651 -0.000005249 -0.000012554 0.000003511 -0.000009921 -0.000005530 0.000008110 -0.000007453 0.000004370 0.000001393 0.000004904 0.000005525 0.000008821 0.000004149 0.000002729 0.000011285 0.000003679 0.000002518 0.000005244 0.000007511 -0.000009495 0.000006388 0.000005054 0.000010015 -0.000002478 0.000001829 0.000006110 -0.000018939 0.000011190 -0.000000385 0.000001794 0.000011603 -0.000015960 -0.000005054 -0.000021989 -0.000012855 -0.000004335 -0.000010113 0.000000178 0.000000343 -0.000020735 -0.000009094 0.000011910 0.000011996 -0.000009225 0.000010197 0.000004549 -0.000013550 0.000005780 0.000010668 0.000003820 -0.000005810 0.000001346 0.000001319 0.000002763 -0.000002964 0.000004884 0.000001004 -0.000009155 0.000007991 -0.000002540 -0.000008510 0.000006154 0.000005125 -0.000013589 -0.000000864 0.000003705 -0.000013357 0.000000266 0.000005026 -0.000017175 -0.000004234 -0.000001370 0.000005626 -0.000000423 0.000001172 0.000007319 0.000001676 -0.000005296 0.000013837 356.3787999999997 AuxInfo=1/0/N:14,26,24,25,19,23,7,8,22,20,12,17,9,10,15,5,6,21,13,11,18,16,4,3,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s1s13;s13;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216667 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.3787999999997 0 1 AuxInfo=1/0/N:14,26,24,25,19,23,7,8,22,20,12,17,9,10,15,5,6,21,13,11,18,16,4,3,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s1s13;s13;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12783.inp" -scrdir="/scratch/" chk=000216667-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216667 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 32 32 14 14 12 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 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000659 0.000121 0.074397 0.023944 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.478341e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2716.0667367427 328 752 328 102 102 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 52 52 52 1.00e+00 60 F C22H26N2S2 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 0 356.3787999999997 AuxInfo=1/0/N:14,26,24,25,19,23,7,8,22,20,12,17,9,10,15,5,6,21,13,11,18,16,4,3,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s1s13;s13;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2225096 0.1491810 0.1063639 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= 23436 NPrTT= 116062 LenC2= 20353 LenP2D= 62079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.47D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 312 312 312 313 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1757.59577838335 -1757.70281464591 -0.107036262555 -1758.02444397791 -0.321629331999 -1758.02314918326 0.001294794644 -1758.04430710324 -0.021157919970 -1758.04565807337 -0.001350970132 -1758.04572360554 -0.000065532174 -1758.04573517085 -0.000011565313 -1758.04625353287 -0.000518362013 -1758.04626588683 -0.000012353963 -1758.04625810978 0.000007777048 -1758.04626769032 -0.000009580537 -1758.04626793174 -0.000000241424 -1758.04626793282 -0.000000001075 -1758.04626793324 -0.000000000421 -1758.04626793327 -0.000000000027 -1758.04626793325 0.000000000016 -1758.04626793 17 1.750859221790e+03 -9.558135701949e+03 3.333163475483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 7.63D+02 1.14D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 8.67D+01 1.31D+00. 156 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 7.93D-01 7.49D-02. 156 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 3.35D-04 2.10D-03. 96 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 7.53D-08 4.68D-05. 6 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 9.34D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 5.05D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 729 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.853 17.135 247.651 -4.262 36.454 218.617 691.064 26.474 412.745 -7.792 118.039 442.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12852.300S 2017-11-22T05:10:16.000+01:00 -88.09371 -88.08956 -13.98529 -13.98014 -9.94232 -9.93851 -9.93739 -9.93733 -9.92996 -9.92205 -9.91866 -9.91831 -9.91649 -9.91405 -9.91365 -9.91319 -9.91295 -9.91242 -9.90983 -9.90512 -9.90508 -9.90440 -9.90316 -9.90156 -9.87754 -9.87683 -7.69477 -7.69101 -5.71830 -5.71469 -5.71292 -5.70858 -5.70376 -5.70033 -0.86359 -0.82124 -0.79658 -0.78280 -0.74457 -0.72975 -0.71075 -0.69591 -0.68666 -0.67857 -0.67654 -0.64487 -0.63556 -0.62486 -0.58943 -0.58895 -0.58229 -0.55240 -0.55030 -0.54021 -0.51995 -0.51466 -0.50181 -0.47491 -0.45529 -0.44703 -0.44179 -0.43231 -0.42184 -0.41531 -0.41263 -0.40599 -0.40125 -0.39337 -0.39254 -0.39192 -0.38458 -0.37751 -0.37061 -0.36645 -0.36345 -0.35850 -0.35112 -0.34825 -0.34246 -0.33902 -0.33040 -0.32602 -0.32172 -0.31570 -0.30898 -0.30676 -0.30426 -0.29687 -0.29180 -0.28608 -0.28223 -0.28158 -0.27360 -0.26360 -0.26121 -0.24340 -0.23009 -0.21804 -0.19791 -0.17185 -0.16465 -0.14879 -0.04736 -0.04381 -0.03594 -0.02863 -0.00192 0.02001 0.02769 0.03009 0.06064 0.07843 0.07980 0.08691 0.09278 0.09487 0.10558 0.10933 0.11379 0.11542 0.12067 0.12668 0.13131 0.13185 0.13364 0.13669 0.14025 0.14198 0.14477 0.14952 0.15166 0.15355 0.15795 0.15924 0.16440 0.16943 0.17467 0.17587 0.17618 0.18731 0.18996 0.19614 0.20495 0.20877 0.21288 0.21777 0.22085 0.22813 0.23153 0.24069 0.24147 0.24327 0.24414 0.25106 0.25521 0.25739 0.26155 0.26855 0.27186 0.27732 0.27923 0.28929 0.29169 0.29567 0.30143 0.30303 0.30814 0.31281 0.32804 0.33088 0.33314 0.34001 0.34160 0.34605 0.34961 0.35385 0.35649 0.36338 0.37000 0.37146 0.37595 0.38036 0.38531 0.38762 0.38878 0.39349 0.39627 0.40028 0.40416 0.41743 0.41956 0.42318 0.43150 0.43257 0.43598 0.44020 0.44385 0.44929 0.45480 0.46538 0.46761 0.47728 0.48420 0.48517 0.49732 0.49869 0.51114 0.51996 0.53252 0.53380 0.53856 0.54629 0.56025 0.56561 0.57202 0.58109 0.58934 0.60062 0.60859 0.61339 0.61915 0.62479 0.62824 0.64176 0.64949 0.67278 0.68548 0.68896 0.71386 0.72357 0.73707 0.75355 0.76502 0.77561 0.80019 0.80253 0.82938 0.84636 0.85523 0.86860 0.86998 0.88903 0.89591 0.90523 0.91849 0.92548 0.93255 0.94572 0.94797 0.95358 0.95639 0.97709 0.98704 0.99542 1.00108 1.02808 1.03659 1.04348 1.04682 1.04991 1.05495 1.06473 1.07302 1.07966 1.08105 1.09938 1.11640 1.11981 1.13507 1.14331 1.14868 1.17156 1.17463 1.19367 1.21653 1.21922 1.22276 1.23370 1.24306 1.25699 1.26788 1.29133 1.29797 1.32769 1.34759 1.36136 1.40704 1.43182 1.46025 1.49430 1.50469 1.59173 1.60541 1.64800 5.12192 5.14166 5.15236 5.20132 5.23348 5.33923 7.44558 7.59686 22.31000 22.35665 22.49567 22.53048 22.55109 22.56152 22.57622 22.58617 22.58868 22.59698 22.62637 22.65161 22.67172 22.67827 22.69150 22.69663 22.70744 22.71415 22.72219 22.73149 22.79006 22.81277 31.54079 31.57963 191.69983 191.87547 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 S S N N C 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 0.152919 0.201633 -0.145465 -0.047119 -0.115630 -0.123923 -0.442225 -0.441017 -0.439218 -0.428888 -0.216886 -0.607616 0.630026 -0.610045 0.627206 -0.370934 -0.390817 -0.317691 -0.431979 -0.268174 -0.230234 -0.250365 -0.283352 -0.250176 -0.244542 -0.868494 0.246289 0.246631 0.201472 0.227469 0.229721 0.198549 0.225038 0.179361 0.184277 0.224943 0.195084 0.217405 0.248196 0.180736 0.222129 0.222977 0.240070 0.227075 0.252871 0.245727 0.244506 0.228197 0.229651 0.265109 0.263827 0.265697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S N N C C C C C C C C C C C C C C C C C C C C C C 0.152919 0.201633 -0.145465 -0.047119 0.130659 0.122707 -0.013285 -0.012748 -0.034819 -0.019668 -0.021802 -0.142014 0.630026 0.015798 0.627206 -0.370934 -0.150747 -0.317691 -0.204903 -0.015303 -0.230234 -0.004639 -0.038846 -0.021979 -0.014890 -0.073861 0.00000 2.37363644e-01 9.47571362e-01 9.52123623e-01 3.93852859e+02 1.71352383e+01 2.47651115e+02 -4.26221308e+00 3.64535002e+01 2.18616550e+02 -9.4481 -0.0021 -0.0006 0.0004 3.9923 5.4876 19.5135 25.1891 32.4883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4820 25.1242 32.1945 38.4392 59.1235 77.3714 86.1976 104.0014 127.4504 151.2574 162.7606 171.2481 194.5558 198.4567 214.1024 230.4934 235.4020 252.2490 261.7453 292.5130 302.4508 311.0898 334.5132 347.4770 360.5276 370.0677 395.8873 431.2782 442.8034 445.4076 473.7951 490.3429 497.3477 508.7032 524.3158 578.7664 592.6876 618.5883 646.0204 652.5766 670.4922 688.7509 708.2907 733.4496 743.6873 748.7686 755.8586 763.2329 789.9181 822.7930 826.5884 833.7282 843.8194 849.5088 868.2206 880.6495 910.6667 922.5289 937.3741 954.6462 957.8848 967.1151 972.5604 978.2154 981.9513 989.7268 999.2236 1025.4109 1026.2626 1030.5567 1038.3008 1059.5137 1066.8404 1080.3977 1099.2997 1105.0411 1115.0823 1123.5266 1135.7268 1142.8081 1149.2806 1171.4758 1174.2240 1176.6456 1187.5140 1199.3707 1206.7931 1220.1241 1236.9372 1239.6541 1252.1604 1258.7752 1260.5920 1270.9159 1289.9411 1297.8839 1309.4795 1316.3871 1332.8335 1335.9687 1341.5391 1350.9449 1361.4928 1361.9842 1365.8905 1380.9411 1407.5963 1420.1112 1430.3739 1445.6243 1453.0528 1454.6819 1459.0336 1459.5230 1465.1000 1465.6866 1467.9411 1476.6958 1480.1333 1482.6650 1564.3407 1578.1321 1585.7774 1599.2028 2807.8388 2815.5508 2828.6814 2845.6961 2980.3268 3003.7107 3004.9185 3007.1716 3009.9457 3014.5256 3026.3059 3027.8818 3046.6783 3054.6961 3069.5958 3074.0601 3097.5761 3110.7320 3120.6940 3124.8263 3130.6321 3133.3534 3135.3376 3141.5294 3154.7286 3163.2015 4.5680 3.7788 4.2288 5.0268 4.4612 4.4599 5.3321 4.1481 4.7792 1.8496 3.2305 2.7375 2.6010 2.4254 1.3102 2.3108 2.7073 4.2988 2.9211 3.2956 5.1067 3.2444 2.2866 5.0249 2.4983 3.4931 4.1927 3.1875 5.2941 3.4453 3.2777 4.1995 4.9009 4.1744 4.0353 6.0347 3.6623 5.3746 4.0687 5.4139 6.4054 6.1078 3.7709 4.0206 3.3980 2.2671 2.0200 4.7808 1.5073 1.3735 4.0046 2.6166 2.3825 2.3769 1.9397 1.5751 2.7556 1.7189 1.5042 1.3674 2.0345 1.1840 2.3923 1.3607 1.8508 1.3662 2.9037 4.5248 2.3802 5.4248 2.5555 2.2552 1.6033 1.8139 2.3013 2.1304 1.3163 1.8054 2.0547 2.0588 2.5915 1.2197 1.1292 1.2966 1.4207 1.7360 1.8652 1.8166 1.5147 1.3604 1.4908 1.3605 1.5974 1.4402 1.4692 1.3879 1.5324 1.6313 1.5477 1.3593 1.4210 1.3341 1.9378 4.0997 1.5178 3.0210 2.3817 1.9857 1.1685 1.0862 1.0623 1.5424 1.1711 1.1567 1.0990 1.1115 1.2895 1.7630 1.0628 1.0943 7.3653 6.4566 6.1960 6.2612 1.0726 1.0755 1.0679 1.0627 1.0606 1.0853 1.0292 1.0872 1.0713 1.0591 1.0732 1.0896 1.0851 1.0876 1.1010 1.1045 1.1060 1.0876 1.1062 1.0875 1.0963 1.0879 1.0945 1.0928 1.0971 1.1008 0.0010 0.0014 0.0026 0.0044 0.0092 0.0157 0.0233 0.0264 0.0457 0.0249 0.0504 0.0473 0.0580 0.0563 0.0354 0.0723 0.0884 0.1612 0.1179 0.1661 0.2752 0.1850 0.1508 0.3575 0.1913 0.2818 0.3872 0.3493 0.6116 0.4027 0.4335 0.5949 0.7142 0.6365 0.6536 1.1910 0.7580 1.2117 1.0005 1.3584 1.6966 1.7071 1.1146 1.2743 1.1073 0.7489 0.6800 1.6408 0.5541 0.5478 1.6121 1.0716 0.9995 1.0106 0.8615 0.7197 1.3464 0.8619 0.7787 0.7342 1.0999 0.6525 1.3332 0.7671 1.0515 0.7885 1.7081 2.8031 1.4770 3.3945 1.6232 1.4916 1.0751 1.2475 1.6385 1.5327 0.9643 1.3427 1.5615 1.5842 2.0168 0.9862 0.9173 1.0576 1.1804 1.4713 1.6004 1.5934 1.3654 1.2318 1.3772 1.2701 1.4955 1.3706 1.4404 1.3774 1.5481 1.6655 1.6199 1.4295 1.5068 1.4346 2.1164 4.4807 1.6684 3.3943 2.7803 2.3594 1.4085 1.3374 1.3215 1.9231 1.4689 1.4518 1.3899 1.4069 1.6371 2.2651 1.3718 1.4174 10.6194 9.4741 9.1801 9.4344 4.9824 5.0231 5.0346 5.0703 5.5504 5.7690 5.4753 5.7925 5.7183 5.6703 5.7911 5.8854 5.9344 5.9796 6.1120 6.1497 6.2522 6.2009 6.3470 6.2563 6.3303 6.2927 6.3395 6.3546 6.4334 6.4898 0.9007 0.1867 0.8730 0.5116 0.0366 0.4610 0.7251 0.4662 0.2917 0.2003 4.2685 0.8172 0.9991 0.9855 0.2778 1.0755 0.0471 0.4556 0.3865 6.7003 0.4785 1.2496 0.7179 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