Gaussian 09 GINC-KIMIK2026 CBGUSER 000131339 EM64L-G09RevD.01 16-Jul-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 370.2563999999997 0 1 AuxInfo=1/0/N:28,29,14,15,26,25,27,23,24,11,16,9,10,12,13,21,20,22,19,18,17,7,8,4,5,6,3,2,1/E:(8,9)(12,13)(14,15)(22,23)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:54OO1O1NNNN2N2CCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5s9;s5s10;s11;s14;s6s15;s5s7s8;s2s6;s3s6;s18;s1s19;s1s20;s7;s8;s20;s23s24;s22;s25;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12316.inp" -scrdir="/scratch/" chk=000131339.chk nprocshared=4 mem=7GB #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 000131339 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 21 22 18 19 9 10 11 12 13 17 16 18 19 17 23 17 24 12 30 31 13 32 33 14 34 35 36 37 38 39 15 40 41 16 42 43 44 45 20 21 22 25 46 47 27 26 48 26 49 28 50 51 29 52 29 53 54 1.4135 1.3649 1.235 1.2324 1.468 1.4681 1.4624 1.4661 1.4684 1.3992 1.4604 1.4201 1.4101 1.3603 1.3493 1.3604 1.3491 1.5307 1.0925 1.0983 1.5305 1.0985 1.0969 1.5283 1.098 1.0973 1.097 1.0975 1.0963 1.0975 1.5322 1.0971 1.0934 1.5251 1.0971 1.0969 1.0971 1.0968 1.498 1.4958 1.3994 1.4098 1.0954 1.0973 1.4036 1.3797 1.0847 1.38 1.0847 1.3974 1.088 1.0816 1.3911 1.0878 1.3878 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 9 9 10 12 12 13 16 16 18 17 17 4 4 4 12 12 30 4 4 4 13 13 32 4 4 4 14 14 34 5 5 5 9 9 36 5 5 5 10 10 38 11 11 11 15 15 40 14 14 14 16 16 42 6 6 6 15 15 44 5 5 7 2 2 6 3 3 6 18 18 22 1 1 1 19 19 46 1 1 20 7 7 26 8 8 26 20 20 28 23 23 24 22 22 29 25 25 29 27 27 28 1 4 4 4 5 5 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 10 11 11 13 17 17 18 19 19 23 24 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 15 44 45 44 45 45 7 8 8 6 20 20 6 21 21 22 25 25 19 46 47 46 47 47 20 27 27 26 48 48 26 49 49 28 50 50 24 51 51 29 52 52 29 53 53 28 54 54 112.0814 109.8807 110.5366 110.5289 115.6347 119.7374 118.023 115.443 115.0861 128.6127 116.0869 116.0802 111.0684 112.5473 110.8702 104.6701 109.7093 107.7428 111.0214 110.6801 110.0269 109.5246 108.1615 107.321 110.3191 111.2201 109.4844 109.9979 108.4924 107.237 110.5507 111.0233 109.5309 107.4955 110.4275 107.7594 110.5277 111.8727 109.3303 107.2814 110.3123 107.457 111.1212 110.098 112.3763 109.6694 105.7184 107.706 112.6259 109.0622 109.2896 109.6412 109.8832 106.1266 112.4263 109.0288 108.9737 109.744 109.7494 106.7519 117.6578 117.6569 124.6852 121.3683 117.4432 121.1782 124.7897 120.191 114.9544 126.025 116.1701 117.6886 106.3922 107.7536 114.5972 108.8088 111.9228 107.1928 125.2454 114.1262 120.6267 123.7534 115.2851 120.9615 123.7567 115.2866 120.9567 121.4963 121.3477 117.146 115.6376 122.1864 122.176 120.7017 120.1551 119.133 119.9655 119.9367 120.0924 119.4762 120.2291 120.2943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 21 21 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 18 18 18 19 19 19 16 16 19 19 16 16 18 18 23 23 17 17 24 24 17 17 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 11 11 11 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 2 2 6 6 3 3 3 6 6 6 18 18 25 25 18 18 22 22 1 1 20 20 7 7 48 48 8 8 49 49 20 20 50 50 22 22 52 52 25 25 53 53 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 21 21 21 22 22 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 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 23 23 17 17 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 19 46 47 20 27 12 30 31 12 30 31 13 32 33 13 32 33 14 34 35 14 34 35 9 36 37 9 36 37 10 38 39 10 38 39 7 8 7 8 15 44 45 15 44 45 2 20 2 20 3 21 3 21 5 8 26 48 5 7 26 49 5 36 37 5 36 37 5 36 37 5 38 39 5 38 39 5 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 6 44 45 6 44 45 6 44 45 22 25 22 25 1 46 47 1 46 47 1 27 1 27 28 50 28 50 29 52 29 52 24 51 24 51 23 51 23 51 29 53 29 53 28 54 28 54 27 54 27 54 95.3442 -148.1005 -28.8971 -43.8568 136.6172 -60.0246 -177.0122 62.2286 177.7212 60.7336 -60.0256 60.0527 -61.8014 179.7545 -177.6886 60.4573 -57.9867 -61.0108 61.3316 179.6627 177.1158 -60.5418 57.7893 -49.5964 -168.8084 72.3065 159.4437 40.2317 -78.6533 49.6391 169.1195 -71.9731 -158.8816 -39.4011 79.5062 -0.0045 179.9543 -150.2842 29.6746 -89.1666 32.766 148.9326 81.1579 -156.9095 -40.7429 22.7557 -156.0462 -146.0112 35.187 4.3683 -172.6942 173.1686 -3.8939 179.9753 0.0197 -0.0087 179.9941 -179.9678 -0.0122 -0.0069 -179.9955 53.7822 175.1067 -67.5917 175.4916 -63.1839 54.1177 -69.1424 52.1821 169.4837 -53.8211 -176.0364 67.2094 68.7049 -53.5104 -170.2646 -174.63 63.1546 -53.5995 -179.6389 -57.9318 62.1254 57.3026 179.0098 -60.9331 -59.7122 61.995 -177.9479 178.6803 56.722 -58.8911 56.7234 -65.2349 179.1521 -59.1334 178.9083 63.2953 -179.0655 59.409 -57.6064 -57.4352 -178.9607 64.0239 58.8405 -62.6851 -179.7004 176.3919 -7.6393 -4.7608 171.2079 114.4679 -1.379 -119.6525 -68.323 175.8301 57.5566 -6.0063 173.491 178.0797 -2.423 -175.2449 3.5729 1.0737 179.8914 -178.2542 0.5742 2.1956 -178.976 -0.008 -179.9965 179.989 0.0005 0.0164 -179.9951 -179.9957 -0.0072 0.557 179.7145 -178.3083 0.8492 -0.5101 179.2584 -179.3504 0.4181 -0.8456 179.386 179.9981 0.2298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 324 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= 25200 NPrTT= 128955 LenC2= 17252 LenP2D= 52605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.27D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00202 0.00342 0.00431 0.00634 0.00687 0.00899 0.00966 0.01058 0.01238 0.01303 0.01411 0.01492 0.01697 0.01844 0.02006 0.02039 0.02065 0.02124 0.02144 0.02181 0.02193 0.02207 0.02220 0.02230 0.02340 0.02349 0.02352 0.02356 0.02388 0.02891 0.03521 0.03657 0.03759 0.04218 0.04319 0.04388 0.04658 0.04759 0.04807 0.04856 0.04896 0.05018 0.05374 0.05466 0.05592 0.05727 0.06136 0.06172 0.07233 0.07636 0.07981 0.08039 0.08176 0.08912 0.08977 0.09054 0.09087 0.09136 0.09533 0.09592 0.09965 0.11738 0.11958 0.12076 0.12442 0.12653 0.12847 0.13013 0.14858 0.15583 0.15993 0.15996 0.16000 0.16000 0.16008 0.16016 0.16435 0.17303 0.18787 0.21508 0.21699 0.21833 0.21968 0.22030 0.22130 0.22233 0.22635 0.23154 0.23980 0.24479 0.24703 0.24846 0.24881 0.25003 0.25010 0.25298 0.25687 0.28024 0.29059 0.29371 0.29733 0.30018 0.30229 0.32088 0.32794 0.33262 0.33728 0.33857 0.33902 0.33950 0.33960 0.33981 0.33988 0.34000 0.34020 0.34028 0.34038 0.34042 0.34068 0.34121 0.34204 0.34238 0.34471 0.34645 0.34946 0.35088 0.35102 0.35277 0.35343 0.35430 0.35521 0.35718 0.35850 0.36328 0.36571 0.39002 0.40275 0.40959 0.41506 0.42606 0.44195 0.44842 0.45635 0.45907 0.46009 0.46782 0.47699 0.48030 0.50409 0.51574 0.51683 0.53748 0.55481 0.86386 0.89742 RFO step: Lambda=-5.26816417D-08. 1 2 0.00142917 0.00000084 0.00000045 0.00000016 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 R57 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 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 2.77697 2.65020 2.39739 2.38656 2.80766 2.80882 2.80593 2.78663 2.78730 2.60256 2.83391 2.71522 2.66513 2.61849 2.56544 2.61867 2.56574 2.91251 2.08585 2.11811 2.91201 2.11752 2.08990 2.91525 2.12036 2.09353 2.07920 2.09561 2.07920 2.09558 2.91955 2.09277 2.09395 2.91590 2.09166 2.09024 2.08203 2.08467 2.84330 2.87785 2.69666 2.70319 2.07628 2.09595 2.67481 2.67449 2.07237 2.67458 2.07236 2.64980 2.06739 2.06346 2.65493 2.06720 2.68113 2.06798 2.06966 2.02092 1.92343 1.97802 1.95190 1.99948 2.14154 2.14215 2.02011 2.01723 2.23130 2.03087 2.03042 1.93100 1.90791 1.94308 1.89267 1.90525 1.88263 1.93303 1.94908 1.89534 1.89998 1.90219 1.88306 1.97938 1.94879 1.87061 1.90517 1.89160 1.86357 1.92310 1.89005 1.90282 1.94240 1.89942 1.90564 1.91850 1.89068 1.90300 1.94437 1.90126 1.90560 1.94873 1.89154 1.92610 1.92503 1.89992 1.87102 1.93806 1.91216 1.92033 1.90528 1.89945 1.88776 1.97022 1.87020 1.86098 1.92041 1.92068 1.91977 2.05081 2.05211 2.18027 2.04156 2.08711 2.14834 2.11856 2.10588 2.05784 2.24018 1.99409 2.04006 1.96258 1.84178 1.91818 1.87491 1.93859 1.92489 2.17141 1.99546 2.11625 2.14972 2.01830 2.11516 2.14999 2.01825 2.11495 2.13049 2.03879 2.11309 2.02508 2.12914 2.12896 2.09808 2.05805 2.12655 2.08809 2.09393 2.10098 2.09073 2.08999 2.10226 1.46000 -2.78446 -0.70921 -0.56653 2.56323 -1.02757 -3.11069 1.09434 3.05330 0.97018 -1.10797 1.03208 -1.08863 3.12025 -3.03417 1.12831 -0.94599 -1.19139 0.96981 3.00489 2.90467 -1.21731 0.81777 -0.93158 -3.05978 1.15185 2.20450 0.07630 -1.99525 0.93235 3.06053 -1.15070 -2.20374 -0.07555 1.99640 0.00394 -3.13876 3.13957 -0.00312 -1.55586 0.56110 2.61626 1.41786 -2.74836 -0.69321 0.24663 -2.77505 -2.70293 0.55857 0.06800 -3.02794 3.01783 -0.07811 3.13460 -0.00580 0.00061 -3.14158 -3.13463 0.00577 -0.00055 -3.14156 0.95910 3.05600 -1.12640 3.05139 -1.13490 0.96588 -1.18495 0.91194 3.01273 -0.96394 -3.05985 1.12017 1.18541 -0.91050 -3.01366 -3.04800 1.13927 -0.96389 -3.02397 -0.90027 1.14363 1.07440 -3.08508 -1.04119 -0.94910 1.17460 -3.06468 -3.11844 1.05882 -1.01441 1.06051 -1.04542 -3.11865 -0.98773 -3.09365 1.11630 -3.13246 1.06248 -1.05571 -1.02247 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-0.00006 0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00006 0.00003 -0.00003 0.00000 0.00018 -0.00018 0.00004 -0.00003 -0.00009 0.00013 -0.00005 -0.00005 0.00006 0.00000 -0.00002 -0.00008 0.00001 0.00013 -0.00006 0.00000 0.00005 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00015 0.00015 0.00003 -0.00036 -0.00037 0.00007 0.00014 0.00008 0.00005 0.00012 0.00006 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00065 0.00068 0.00074 0.00059 0.00062 0.00068 -0.00019 -0.00024 -0.00035 0.00038 0.00033 0.00022 0.00021 0.00020 0.00022 -0.00036 -0.00037 -0.00035 0.00001 -0.00008 0.00063 0.00054 -0.00001 0.00006 0.00002 0.00022 0.00028 0.00024 -0.00014 -0.00044 -0.00038 -0.00068 -0.00025 -0.00051 0.00000 -0.00026 0.00017 0.00027 -0.00005 -0.00006 -0.00015 -0.00025 0.00002 0.00001 0.00004 0.00009 0.00010 -0.00003 0.00003 0.00003 0.00003 0.00009 0.00009 -0.00010 -0.00015 -0.00006 -0.00009 -0.00014 -0.00005 -0.00008 -0.00014 -0.00004 0.00135 0.00134 0.00146 0.00131 0.00130 0.00142 0.00127 0.00125 0.00137 0.00008 0.00003 0.00009 0.00014 0.00009 0.00014 0.00006 0.00001 0.00006 -0.00051 -0.00058 -0.00052 -0.00045 -0.00052 -0.00046 -0.00047 -0.00054 -0.00048 0.00088 0.00059 0.00121 0.00092 0.00022 0.00023 0.00022 0.00048 0.00049 0.00048 -0.00045 -0.00045 -0.00014 -0.00014 0.00027 0.00016 0.00001 -0.00011 0.00016 0.00015 0.00015 0.00014 -0.00015 -0.00013 -0.00014 -0.00013 0.00017 0.00015 0.00017 0.00015 0.00012 0.00013 0.00023 0.00025 -0.00003 0.00003 -0.00002 0.00004 -0.00010 -0.00017 -0.00012 -0.00018 2.77712 2.65018 2.39737 2.38660 2.80769 2.80878 2.80594 2.78661 2.78719 2.60253 2.83391 2.71521 2.66507 2.61849 2.56541 2.61866 2.56577 2.91257 2.08584 2.11810 2.91204 2.11753 2.08990 2.91530 2.12034 2.09352 2.07918 2.09563 2.07920 2.09563 2.91956 2.09277 2.09395 2.91586 2.09168 2.09026 2.08204 2.08468 2.84327 2.87780 2.69662 2.70314 2.07629 2.09594 2.67486 2.67452 2.07237 2.67457 2.07237 2.64979 2.06740 2.06347 2.65491 2.06720 2.68119 2.06798 2.06966 2.02078 1.92348 1.97803 1.95188 1.99939 2.14159 2.14219 2.02016 2.01713 2.23138 2.03089 2.03041 1.93096 1.90789 1.94309 1.89264 1.90528 1.88268 1.93298 1.94912 1.89533 1.89996 1.90224 1.88305 1.97936 1.94883 1.87057 1.90518 1.89156 1.86362 1.92309 1.89009 1.90285 1.94242 1.89928 1.90571 1.91852 1.89074 1.90304 1.94431 1.90123 1.90557 1.94871 1.89150 1.92613 1.92505 1.89983 1.87112 1.93809 1.91219 1.92028 1.90528 1.89947 1.88773 1.97021 1.87025 1.86099 1.92045 1.92067 1.91971 2.05084 2.05208 2.18027 2.04174 2.08693 2.14838 2.11853 2.10579 2.05796 2.24014 1.99405 2.04012 1.96258 1.84176 1.91810 1.87492 1.93872 1.92484 2.17141 1.99551 2.11621 2.14971 2.01831 2.11517 2.14999 2.01823 2.11497 2.13049 2.03887 2.11302 2.02509 2.12915 2.12895 2.09809 2.05805 2.12655 2.08808 2.09394 2.10099 2.09073 2.09002 2.10223 1.46015 -2.78431 -0.70918 -0.56689 2.56286 -1.02750 -3.11055 1.09442 3.05335 0.97031 -1.10791 1.03202 -1.08865 3.12022 -3.03419 1.12832 -0.94600 -1.19075 0.97048 3.00562 2.90527 -1.21669 0.81845 -0.93177 -3.06002 1.15150 2.20488 0.07664 -1.99503 0.93256 3.06073 -1.15048 -2.20410 -0.07593 1.99605 0.00395 -3.13884 3.14020 -0.00258 -1.55586 0.56116 2.61628 1.41808 -2.74808 -0.69297 0.24648 -2.77549 -2.70332 0.55789 0.06775 -3.02845 3.01783 -0.07837 3.13477 -0.00554 0.00056 3.14155 -3.13478 0.00552 -0.00053 -3.14155 0.95914 3.05609 -1.12631 3.05136 -1.13487 0.96592 -1.18492 0.91203 3.01282 -0.96404 -3.06000 1.12011 1.18533 -0.91064 -3.01371 -3.04809 1.13914 -0.96394 -3.02262 -0.89893 1.14509 1.07571 -3.08379 -1.03977 -0.94783 1.17585 -3.06331 -3.11836 1.05885 -1.01432 1.06065 -1.04533 -3.11851 -0.98767 -3.09364 1.11636 -3.13297 1.06189 -1.05623 -1.02292 -3.11124 1.05382 1.03392 -1.05440 3.11066 -3.01430 -0.02153 0.00472 2.99748 2.09912 0.08028 -2.02618 -1.08752 -3.10636 1.07037 -0.24270 2.91150 3.05106 -0.07792 -2.96583 0.13296 0.04501 -3.13939 -3.07761 0.03060 0.05256 -3.12241 0.00379 -3.13912 -3.13717 0.00310 -0.00381 3.13911 3.13718 -0.00309 0.01374 3.13495 -3.08326 0.03796 0.00905 3.12924 -3.09782 0.02238 -0.04163 3.12152 3.12042 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.006226 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069912e-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 R57 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 21 22 18 19 9 10 11 12 13 17 16 18 19 17 23 17 24 12 30 31 13 32 33 14 34 35 36 37 38 39 15 40 41 16 42 43 44 45 20 21 22 25 46 47 27 26 48 26 49 28 50 51 29 52 29 53 54 1.4695 1.4024 1.2686 1.2629 1.4857 1.4864 1.4848 1.4746 1.475 1.3772 1.4996 1.4368 1.4103 1.3856 1.3576 1.3857 1.3577 1.5412 1.1038 1.1209 1.541 1.1205 1.1059 1.5427 1.122 1.1078 1.1003 1.109 1.1003 1.1089 1.545 1.1074 1.1081 1.543 1.1069 1.1061 1.1018 1.1032 1.5046 1.5229 1.427 1.4305 1.0987 1.1091 1.4154 1.4153 1.0966 1.4153 1.0966 1.4022 1.094 1.0919 1.4049 1.0939 1.4188 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 9 9 10 12 12 13 16 16 18 17 17 4 4 4 12 12 30 4 4 4 13 13 32 4 4 4 14 14 34 5 5 5 9 9 36 5 5 5 10 10 38 11 11 11 15 15 40 14 14 14 16 16 42 6 6 6 15 15 44 5 5 7 2 2 6 3 3 6 18 18 22 1 1 1 19 19 46 1 1 20 7 7 26 8 8 26 20 20 28 23 23 24 22 22 29 25 25 29 27 27 28 1 4 4 4 5 5 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 10 11 11 13 17 17 18 19 19 23 24 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 15 44 45 44 45 45 7 8 8 6 20 20 6 21 21 22 25 25 19 46 47 46 47 47 20 27 27 26 48 48 26 49 49 28 50 50 24 51 51 29 52 52 29 53 53 28 54 54 115.7903 110.2047 113.3322 111.8355 114.562 122.7012 122.736 115.7437 115.5786 127.8443 116.36 116.3346 110.6382 109.315 111.3302 108.4418 109.1629 107.8668 110.7543 111.6738 108.5953 108.8609 108.9875 107.8914 113.4104 111.6576 107.1778 109.158 108.3808 106.7748 110.1852 108.2921 109.0237 111.2911 108.8286 109.1854 109.9222 108.3278 109.034 111.4039 108.9345 109.1827 111.654 108.3773 110.3572 110.2962 108.8574 107.2013 111.0427 109.5588 110.027 109.1642 108.8306 108.1608 112.8855 107.1547 106.6264 110.0314 110.047 109.9947 117.5026 117.577 124.9203 116.9728 119.5826 123.0907 121.3844 120.6579 117.9054 128.353 114.2531 116.8871 112.4473 105.5263 109.9036 107.4242 111.073 110.2883 124.4127 114.3317 121.2521 123.17 115.64 121.19 123.1851 115.6373 121.1776 122.0682 116.8143 121.0713 116.0287 121.991 121.9802 120.2113 117.9178 121.8422 119.6389 119.9736 120.3771 119.7901 119.7476 120.4508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 22 22 22 21 21 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 18 18 18 19 19 19 16 16 19 19 16 16 18 18 23 23 17 17 24 24 17 17 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 11 11 11 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 2 2 6 6 3 3 3 6 6 6 18 18 25 25 18 18 22 22 1 1 20 20 7 7 48 48 8 8 49 49 20 20 50 50 22 22 52 52 25 25 53 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 21 21 21 22 22 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 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 23 23 17 17 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 19 46 47 20 27 12 30 31 12 30 31 13 32 33 13 32 33 14 34 35 14 34 35 9 36 37 9 36 37 10 38 39 10 38 39 7 8 7 8 15 44 45 15 44 45 2 20 2 20 3 21 3 21 5 8 26 48 5 7 26 49 5 36 37 5 36 37 5 36 37 5 38 39 5 38 39 5 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 6 44 45 6 44 45 6 44 45 22 25 22 25 1 46 47 1 46 47 1 27 1 27 28 50 28 50 29 52 29 52 24 51 24 51 23 51 23 51 29 53 29 53 28 54 28 54 27 54 27 83.6517 -159.5378 -40.6348 -32.4599 146.8624 -58.8754 -178.2294 62.701 174.9414 55.5874 -63.4822 59.1337 -62.3738 178.7772 -173.8449 64.6476 -54.2014 -68.2619 55.5658 172.1674 166.4255 -69.7468 46.8548 -53.3757 -175.3125 65.9964 126.3087 4.3719 -114.3192 53.4194 175.3555 -65.9303 -126.2649 -4.3288 114.3854 0.2255 -179.8375 179.8843 -0.1787 -89.1441 32.1489 149.9008 81.2373 -157.4697 -39.7178 14.1307 -158.9986 -154.8668 32.004 3.8961 -173.488 172.909 -4.4752 179.5995 -0.3324 0.0349 180.0007 -179.6012 0.3307 -0.0315 -179.9983 54.9525 175.0958 -64.5382 174.8317 -65.025 55.341 -67.8928 52.2505 172.6165 -55.2298 -175.3166 64.1808 67.9191 -52.1677 -172.6702 -174.6376 65.2756 -55.227 -173.2608 -51.5815 65.5253 61.5584 -176.7623 -59.6555 -54.3796 67.2997 -175.5935 -178.6735 60.6659 -58.1213 60.7626 -59.898 -178.6852 -56.5927 -177.2533 63.9595 -179.4766 60.8755 -60.4878 -58.5832 -178.2311 60.4056 59.2662 -60.3817 178.2551 -172.757 -1.2673 0.2009 171.6906 120.2583 4.5866 -116.1039 -62.3376 -178.0094 61.3002 -13.8798 166.8426 174.8213 -4.4564 -169.945 7.609 2.5787 -179.8674 -176.3431 1.7446 3.0029 -178.9094 0.2258 -179.8509 -179.7381 0.1851 -0.2277 179.849 179.7374 -0.1859 0.7804 179.612 -176.6708 2.1608 0.5203 179.2905 -177.4906 1.2796 -2.3794 178.8592 178.7939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.2563999999997 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0.00897 0.00698 -0.02975 -0.00855 -0.01263 -0.06791 -0.02449 -0.00840 0.01267 -0.08064 0.01729 -0.00461 0.02556 0.01807 -0.00668 0.00216 0.02318 -0.03829 0.05648 -0.00260 0.01371 0.02021 -0.00233 -0.01535 -0.00191 -0.04201 -0.06564 0.05132 0.12901 -0.00064 0.01101 0.00404 -0.01245 -0.00901 -0.00504 0.01870 0.05350 0.00307 0.00066 0.00020 0.00538 -0.00569 0.00423 0.01687 -0.02307 -0.02483 -0.00003 0.00000 -0.00030 -0.02096 0.00002 0.01984 0.01321 0.00005 0.04217 0.17654 0.42261 0.04888 -0.01483 0.19948 0.08444 0.30998 0.22969 0.16900 -0.24706 -0.03645 -0.39520 -0.21321 -0.40655 -0.17618 -0.51778 -0.04752 -0.01693 -0.02601 -0.05437 0.04502 0.12329 -0.13090 0.04552 0.04796 0.04053 -0.29467 -0.21257 0.28680 -0.39523 0.59937 -0.16475 -0.02547 0.21749 -0.00587 0.00582 0.39221 0.44538 0.34881 0.31220 -0.15785 0.04187 -0.09559 0.14280 0.08989 0.04647 0.15141 0.01929 -0.20777 0.06048 0.10339 0.20569 -0.16749 0.43480 0.19163 0.60543 -0.30851 -0.37227 0.08154 -0.14858 -0.36221 0.04210 -0.26948 0.12400 -0.31994 0.24035 0.42854 -0.08231 -0.13525 -0.03266 0.08686 0.13163 -0.61433 0.18802 -0.61814 2.70332 -0.09508 0.16235 -0.92139 -0.24858 0.19179 -0.42558 0.24067 0.00595 -0.47012 -0.18324 -0.17370 0.05684 -0.10808 -0.43486 0.23244 0.04639 0.51342 -0.02211 -0.37539 -0.44001 0.97966 0.16756 0.05339 0.27174 -0.09264 -0.19918 0.14249 0.09549 0.02723 -0.00368 0.48813 -0.19396 0.02742 -0.37928 -0.20009 -0.15887 -1.75614 -1.44749 -0.71161 -0.66322 0.26546 -1.52134 1.46920 -0.45272 1.11554 -0.72448 0.54694 0.40631 -0.20795 0.11087 -0.41942 0.48911 0.20364 0.18817 0.36677 0.61418 0.17168 0.00644 -0.14644 0.01293 -0.00078 -0.08169 0.11819 0.14449 0.19027 -0.02392 -0.07683 -0.09023 0.07142 -0.31179 0.31171 0.10862 -0.28210 -0.87243 -0.21285 -0.15309 0.71403 -0.23849 -0.04628 -0.07721 -0.06268 -0.13974 -0.38244 -0.05674 -0.37570 0.28815 0.86762 -0.84886 -0.04736 -0.13338 -0.48877 0.14961 -1.43497 -0.98445 1.68832 -0.41537 1.01472 0.86023 -0.13167 0.37066 -0.24966 0.19222 1.87790 -0.23616 0.14762 0.04870 0.07467 0.77114 0.63114 1.91690 -0.02102 0.18274 0.21362 -0.83331 0.45730 -2.41552 0.11193 -0.12534 -0.03161 -0.04638 -0.00643 0.01069 -0.25268 -0.14449 -0.07473 0.00214 0.00472 0.00110 0.10205 -0.01152 -0.00005 0.00897 -0.02487 0.06390 -0.01716 -0.05217 -0.04445 -0.00177 -0.00290 -0.00152 0.06972 -0.00314 0.00001 -0.01276 -0.02969 0.00022 -0.00921 0.00035 0.00038 -0.00051 -0.02510 0.00034 -0.02672 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 -2.3360 -1.3793 1.4228 3.0633 -125.5502 -174.4509 -172.2188 5.3246 -9.5603 8.0068 31.8564 -17.0442 -14.8122 5.3246 -9.5603 8.0068 -72.7374 -42.6120 -8.7514 -18.0504 -113.1793 25.3718 -3.6955 1.7121 19.9174 -1.8949 -25739.6000 -1950.5262 -672.0250 -23.1172 -418.7561 183.6692 10.3334 10.8499 -14.3371 -5473.6249 -5710.1507 -432.9439 150.0527 -122.5373 -28.3461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2563999999997 AuxInfo=1/0/N:28,29,14,15,26,25,27,23,24,11,16,9,10,12,13,21,20,22,19,18,17,7,8,4,5,6,3,2,1/E:(8,9)(12,13)(14,15)(22,23)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:54OO1O1NNNN2N2CCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5s9;s5s10;s11;s14;s6s15;s5s7s8;s2s6;s3s6;s18;s1s19;s1s20;s7;s8;s20;s23s24;s22;s25;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5467732 0.0392799 0.0374717 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= 303 305 305 305 306 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 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= 25200 NPrTT= 128955 LenC2= 17075 LenP2D= 52023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.83D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 303 303 304 305 306 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1312.40647641876 -1312.54888807093 -0.142411652171 -1312.68465059183 -0.135762520902 -1311.92380671239 0.760843879442 -1312.86613525289 -0.942328540502 -1312.91840271937 -0.052267466479 -1312.92156897275 -0.003166253377 -1312.92183894310 -0.000269970350 -1312.92187591069 -0.000036967589 -1312.92188440640 -0.000008495709 -1312.92202412529 -0.000139718893 -1312.92203000845 -0.000005883160 -1312.92202862419 0.000001384263 -1312.92203027572 -0.000001651530 -1312.92203032219 -0.000000046474 -1312.92203032383 -0.000000001635 -1312.92203032413 -0.000000000306 -1312.92203032416 -0.000000000024 -1312.92203032 18 1.308429135000e+03 -8.118585862401e+03 2.968459362309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 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. -9.19067805e-01 -5.42662178e-01 5.59754115e-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 8 8 8 7 7 7 7 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 -0.018855897 0.008738221 -0.010225136 0.037102109 -0.026931468 0.004746204 0.027334776 0.024601082 -0.017695057 -0.001625921 0.004618536 -0.003664442 0.021069728 -0.005254979 0.002057234 0.002048219 0.003930138 -0.009585377 -0.005765950 -0.008954304 -0.011413104 0.002822990 0.009848797 0.011062999 0.014741335 0.003296383 -0.010647520 0.007152925 0.005054354 -0.008814014 -0.005752094 0.003796098 -0.015177308 -0.002261693 -0.003397040 0.003918223 -0.007614272 0.000858222 0.011604722 -0.015798323 0.000675443 0.004023107 0.003387936 0.005128249 0.006804861 0.017012188 -0.003837994 -0.007147619 -0.025164536 0.004843528 0.002462169 -0.037238705 0.018716480 0.005425891 -0.013291665 -0.018933119 0.021046072 0.014154549 0.003432395 0.001315282 0.013373157 0.027451853 0.011346045 -0.028395308 -0.018883909 -0.008157370 -0.012221743 -0.014368431 -0.019662515 -0.001374290 0.016922771 0.022760042 -0.004681662 -0.013295432 0.004417788 0.020966960 -0.005997832 -0.002869058 -0.010022524 0.002720431 -0.003370658 0.009812109 -0.013674743 0.005288527 -0.013081643 0.003790903 -0.003953161 -0.007059030 0.001861939 -0.002405550 -0.000320999 -0.009959354 0.010263707 0.001195652 -0.008706552 0.011096901 -0.003174573 0.005575384 0.000328620 -0.003290416 -0.009643107 0.011388743 0.000425468 0.006347500 0.002071847 0.006867966 -0.001456366 -0.000302598 -0.001970031 0.003825073 -0.007532163 0.007198461 -0.004913609 -0.000699065 -0.001620020 0.006870740 -0.006143577 0.003614482 0.004157522 -0.004105150 0.005041619 -0.006695713 -0.002801787 -0.002631284 0.007373701 0.000756699 -0.002082487 -0.005884279 0.002985002 -0.000951388 -0.005560145 0.000475942 -0.002064794 0.005660723 -0.002256495 0.000627214 0.004126136 -0.002557282 -0.003055433 -0.007423017 0.004948534 0.001814104 -0.004992788 -0.006666463 0.005214406 0.003129059 0.005960825 0.008280673 0.002919465 0.000060130 0.006614534 -0.001540335 -0.000872248 0.000580333 0.006400427 -0.001536656 -0.000461414 -0.005618118 0.001907337 -0.006625800 -0.000748919 -0.000262081 0.037238705 0.010484380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1312.95493691192 -1312.95496668661 -0.000029774684 -1312.95496616605 0.000000520556 -1312.95496688713 -0.000000721079 -1312.95496694130 -0.000000054174 -1312.95496695691 -0.000000015606 -1312.95496695814 -0.000000001228 -1312.95496695834 -0.000000000202 -1312.95496695825 0.000000000085 -1312.95496696 9 1.306701388267e+03 -8.050392746507e+03 2.935498808588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821093 -18.769345 -18.764147 -14.069093 -14.023600 -13.993593 -13.993517 -13.988716 -10.035706 -10.029851 -9.995341 -9.994184 -9.984131 -9.947878 -9.943868 -9.943838 -9.937757 -9.934069 -9.927579 -9.927552 -9.923836 -9.921577 -9.921544 -9.918950 -9.917865 -9.917829 -9.904772 -9.896497 -9.893462 -1.004805 -0.985162 -0.971089 -0.916486 -0.869660 -0.860859 -0.827262 -0.807563 -0.801702 -0.733090 -0.718346 -0.715334 -0.707532 -0.695526 -0.680451 -0.659371 -0.632408 -0.620217 -0.602388 -0.588986 -0.574339 -0.570841 -0.567022 -0.555854 -0.527087 -0.522515 -0.512255 -0.485656 -0.479525 -0.475489 -0.461132 -0.460374 -0.448291 -0.437239 -0.430029 -0.420543 -0.419262 -0.412785 -0.408683 -0.407213 -0.402139 -0.400861 -0.398966 -0.393884 -0.388231 -0.380581 -0.376103 -0.374347 -0.366979 -0.360963 -0.354849 -0.350908 -0.345684 -0.343846 -0.340066 -0.335028 -0.323304 -0.314928 -0.314048 -0.310632 -0.309047 -0.301448 -0.296029 -0.293690 -0.282442 -0.274542 -0.269563 -0.252095 -0.249814 -0.246750 -0.239970 -0.230102 -0.217626 -0.188012 -0.181145 -0.164508 -0.110955 -0.065432 -0.064522 -0.054494 -0.032634 -0.015266 0.042860 0.070448 0.073265 0.078681 0.082927 0.090149 0.090998 0.094162 0.096221 0.104201 0.106109 0.111373 0.116806 0.120022 0.123497 0.125077 0.128666 0.129792 0.132353 0.135173 0.138031 0.142067 0.142953 0.147283 0.148415 0.153729 0.154776 0.161379 0.166205 0.170004 0.174440 0.177695 0.182219 0.184554 0.187509 0.191595 0.196571 0.202829 0.206331 0.207772 0.211610 0.216150 0.218728 0.221215 0.224979 0.232576 0.239827 0.245064 0.248792 0.250793 0.254058 0.256019 0.257607 0.261859 0.266258 0.271856 0.279661 0.287263 0.289866 0.291879 0.296886 0.302826 0.304038 0.308124 0.317014 0.319039 0.325403 0.332514 0.334810 0.337048 0.340463 0.344488 0.347364 0.349460 0.351056 0.355479 0.361204 0.364125 0.367116 0.370776 0.376723 0.380846 0.382990 0.387584 0.392829 0.394846 0.400628 0.405890 0.413212 0.419669 0.426959 0.433249 0.434929 0.436734 0.441370 0.444674 0.454540 0.460672 0.462934 0.465313 0.476680 0.483622 0.485392 0.491354 0.496289 0.507937 0.516514 0.517261 0.530675 0.542519 0.549598 0.557901 0.565094 0.577148 0.591084 0.598223 0.604431 0.615802 0.619819 0.627130 0.636332 0.644006 0.659667 0.663756 0.678118 0.689824 0.692868 0.703469 0.719895 0.734570 0.746940 0.755137 0.764656 0.779562 0.784351 0.794737 0.808269 0.818225 0.820930 0.824633 0.842087 0.853832 0.867384 0.870191 0.875243 0.878951 0.890908 0.905825 0.907153 0.912955 0.927359 0.934374 0.946902 0.953064 0.956385 0.980076 0.987263 0.991126 1.001735 1.008907 1.014916 1.035126 1.044481 1.053945 1.069195 1.077781 1.091478 1.104796 1.113020 1.114931 1.125237 1.131182 1.136812 1.144077 1.154590 1.159986 1.182954 1.187400 1.193112 1.208350 1.217654 1.244867 1.247204 1.265680 1.289836 1.297168 1.311350 1.334187 1.342570 1.415823 1.434206 1.448453 1.465443 1.511822 1.518450 1.528884 1.581381 1.670821 1.708096 1.755491 22.258751 22.362312 22.388643 22.438130 22.485082 22.493624 22.522700 22.535274 22.545733 22.556725 22.574200 22.578666 22.590293 22.622213 22.646121 22.657168 22.664698 22.668224 22.676858 22.684245 22.751920 31.486367 31.491535 31.542545 31.553684 31.554694 41.519402 41.533951 41.551547 29.115918 29.117074 29.116863 22.044878 22.046107 22.045802 22.045890 22.049190 15.957224 15.956732 15.955446 15.958064 15.956212 15.953578 15.956055 15.956092 15.957823 15.955903 15.953243 15.955086 15.955471 15.956985 15.957253 15.957638 15.957347 15.958400 15.955208 15.957342 15.957362 2.435663 2.469010 2.601673 1.816765 2.263775 1.733536 1.843607 2.089070 1.567748 1.484013 1.653619 1.648919 1.666443 1.474635 1.658001 1.671528 1.683427 1.893365 1.530379 1.633561 1.579357 1.604864 1.597910 1.594443 1.496037 1.383177 1.368041 1.315556 1.581753 1.197865 1.462251 1.482723 1.250645 1.169195 0.999475 1.361728 1.473722 1.216100 1.286596 1.231653 1.450479 1.370056 1.399109 1.453120 1.934854 1.736542 1.445681 1.520333 1.499124 1.307932 1.285608 1.387985 1.554833 1.405811 1.393295 1.533658 1.406106 1.589976 1.302735 1.192333 1.239119 1.536618 2.001773 1.342346 1.145599 1.445138 1.279680 2.124926 1.335670 1.899938 2.178198 2.015620 2.217074 1.892010 1.728836 1.660563 1.963307 1.685159 2.012974 1.540866 1.709395 1.948253 2.096992 1.707060 1.394878 1.617055 1.706314 1.564924 1.396472 1.754277 1.600720 1.244391 1.492739 1.364992 1.343128 1.390089 1.292116 1.315540 1.348786 1.486362 1.334040 1.302122 1.606805 1.445236 1.431580 1.638248 1.465040 1.327599 1.387909 1.530305 1.514116 1.394407 1.628700 1.437783 1.362233 1.380218 1.437922 1.447237 1.636389 1.448090 1.294421 1.230779 1.372739 1.507507 1.443713 1.506640 1.430401 1.459117 1.556677 1.305630 1.500308 1.433645 1.837904 1.832750 1.509120 1.631124 1.642334 1.530732 1.706153 1.781471 1.580616 1.609489 1.569816 1.472143 1.641640 1.578768 1.850435 1.782669 1.498270 1.658270 1.575929 1.580479 1.727485 1.576408 1.511379 1.857345 1.959199 1.655455 1.996265 1.793812 1.911766 2.148948 1.826636 2.138417 1.843806 1.902356 1.828232 2.132295 2.273562 2.148531 2.229706 1.988471 1.993000 2.002177 2.551545 2.226718 2.303050 1.955268 1.997675 2.269249 2.066224 2.369771 2.597995 2.319314 2.563590 2.408407 2.093872 2.211013 1.995225 1.981392 2.124744 2.061213 2.090779 2.964202 2.668181 2.133102 2.426693 3.014092 2.097341 2.088605 2.158357 1.940446 2.135310 2.232330 2.419975 2.274711 2.209109 2.201000 2.532389 2.367738 2.332837 2.260647 2.189401 2.449512 2.377085 2.472842 2.543192 2.642796 2.406178 2.558253 2.889133 2.529683 2.661094 2.820897 2.810945 2.769550 2.713970 2.784937 2.811309 2.829215 2.812949 2.807520 2.664520 2.760721 2.841510 2.885499 2.904644 2.799476 2.918492 2.894608 2.821302 2.867083 2.688653 2.983105 2.960391 2.962975 2.759105 2.721546 2.713332 2.779052 2.903250 2.704425 2.742299 2.678829 2.676579 2.752191 2.882319 2.721029 2.671399 2.725739 2.781882 2.944277 2.787842 2.820534 2.682084 2.736690 2.823314 2.819330 2.943779 3.236590 2.865869 3.316831 3.448250 2.982673 3.933696 3.295353 3.881743 3.807075 3.725790 5.056841 5.008450 5.392064 57.410522 57.403398 57.408402 57.401979 57.406942 57.407119 57.398898 57.410128 57.393556 57.399226 57.403071 57.410367 57.403525 57.380211 57.397326 57.392703 57.393883 57.387662 57.389641 57.376255 57.381965 80.071532 80.073234 80.072858 80.070995 80.071389 105.844063 105.843787 105.842487 1.306701388267D+03 PT10033.800S 2017-07-16T15:31:19.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 1.13225 0.85939 0.94339 0.89746 1.23232 1.04794 1.18990 0.36162 0.19201 0.36190 1.13247 0.85920 0.97227 0.85370 1.24964 1.13468 1.01288 0.35193 0.29707 0.34411 1.13249 0.85917 0.97623 0.84701 1.22145 1.12697 1.04147 0.36158 0.26944 0.35538 1.15939 0.83082 0.83391 0.75386 0.90981 1.02971 1.08405 0.05892 0.14448 0.23874 1.15917 0.83108 0.82088 0.69760 0.95477 1.02490 1.10349 0.08938 0.16918 0.25794 1.15922 0.83093 0.82688 0.71152 1.01104 0.97299 1.10550 0.16985 0.01295 0.35592 1.15968 0.83037 0.88491 0.72005 1.04078 0.91917 0.99646 0.10354 0.19606 0.19626 1.15968 0.83037 0.88480 0.71894 0.94748 0.97690 1.03044 -0.05155 0.30439 0.25505 1.17425 0.81413 0.73043 0.62652 0.90525 0.82416 0.93603 0.08608 0.10008 0.16874 1.17428 0.81414 0.73231 0.61539 0.85144 0.94545 0.86134 0.04291 0.20630 0.13561 1.17429 0.81413 0.73376 0.61406 0.80865 0.94798 0.89706 0.02397 0.24144 0.13695 1.17426 0.81418 0.73248 0.62394 0.83233 0.95661 0.87099 0.05079 0.20541 0.14064 1.17425 0.81418 0.73108 0.63096 0.91785 0.80673 0.93830 0.09929 0.09735 0.17927 1.17423 0.81418 0.72339 0.62005 0.86349 0.93033 0.89168 0.06189 0.18249 0.14016 1.17423 0.81418 0.72319 0.61202 0.86291 0.93770 0.88618 0.03835 0.20243 0.13835 1.17425 0.81418 0.73331 0.64952 0.76320 0.98401 0.91599 0.01814 0.21493 0.14757 1.17435 0.81434 0.78253 0.25396 0.87224 0.83396 0.85494 -0.01123 0.18556 0.17411 1.17447 0.81388 0.79090 0.25082 0.92248 0.82499 0.76259 0.08402 0.11517 0.13656 1.17449 0.81404 0.79790 0.20938 0.88612 0.84205 0.78249 0.06150 0.08946 0.14013 1.17425 0.81380 0.74811 0.45005 0.88646 0.91801 0.84377 -0.04754 -0.08928 0.21392 1.17425 0.81402 0.74396 0.67407 0.81938 0.95788 0.88525 0.06905 0.21245 0.14501 1.17436 0.81378 0.77519 0.28650 0.96688 0.79392 0.81034 -0.04623 -0.00213 0.16878 1.17441 0.81413 0.77514 0.45286 0.88344 0.81668 0.89862 0.10955 0.19639 0.18305 1.17441 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0.53858 0.90931 0.93235 0.77543 -0.02243 0.14220 0.23469 1.17445 0.81412 0.76049 0.52696 0.94446 0.90575 0.74324 0.12209 -0.01320 0.22183 0.51683 0.27365 0.50929 0.30242 0.50971 0.30302 0.51513 0.27175 0.51114 0.30687 0.51607 0.27334 0.50620 0.22934 0.51178 0.27273 0.50622 0.23033 0.51180 0.27255 0.51109 0.27218 0.51565 0.28114 0.51290 0.26619 0.51172 0.25470 0.51068 0.24693 0.50949 0.23986 0.50861 0.21964 0.50775 0.25474 0.51671 0.24300 0.51671 0.24308 0.50803 0.20995 0.51155 0.25661 0.50982 0.22910 0.51460 0.24644 0.51461 0.24605 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 O O O N N N N 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 -0.245082 -0.244335 -0.223163 -0.074875 -0.117864 -0.182428 -0.091291 -0.091392 -0.339114 -0.356478 -0.361029 -0.400374 -0.390523 -0.389620 -0.365436 -0.390786 0.109050 0.155452 0.207369 0.096092 -0.441479 0.249183 -0.281589 -0.281704 -0.310451 -0.199881 -0.347654 -0.250698 -0.200181 0.209518 0.188295 0.187270 0.213112 0.181986 0.210592 0.264460 0.215496 0.263450 0.215647 0.216724 0.203202 0.220918 0.233580 0.242387 0.250651 0.271752 0.237507 0.240286 0.240203 0.282017 0.231844 0.261077 0.238967 0.239337 0.00000 -1.17928489e+00 -6.12190921e-01 7.24795882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9974 -1.5560 1.8422 3.8470 -135.0053 -174.5849 -170.6542 3.4268 -4.4112 5.3931 25.0761 -14.5034 -10.5727 3.4268 -4.4112 5.3931 -196.2501 -52.9306 -19.9014 -7.9332 -152.0108 79.3337 -1.9468 5.5012 13.2579 -9.6880 -27751.5292 -2149.2952 -621.8789 -170.0974 265.1208 143.5034 24.8852 67.4356 0.1929 -5492.7770 -5798.3578 -462.6717 65.9815 -107.7581 -28.3151 0 -1312.954967 5.917E-9 1.737E-5 18.6434854,-10.7829311,-7.8605543,2.5477369,-3.2796397,4.0096009 C01 [X(C21H25N5O3)] -1.1792849 -0.6121909 0.7247959 @ -0.000028346 -0.000036139 0.000005441 -0.000043806 -0.000011230 0.000009937 0.000019140 0.000033929 -0.000010266 0.000021704 0.000020372 0.000013649 0.000004391 0.000019034 0.000036105 0.000002497 0.000039276 0.000013188 0.000020623 -0.000003758 -0.000015057 -0.000022208 0.000009474 -0.000006231 -0.000022085 -0.000016355 -0.000002831 -0.000030190 0.000005534 0.000002338 0.000002624 -0.000007229 0.000015401 0.000046030 -0.000007377 -0.000011389 0.000039570 -0.000046201 -0.000039039 -0.000018655 -0.000000515 -0.000012146 -0.000008141 0.000000504 -0.000024696 0.000004667 0.000009065 0.000024042 -0.000018102 -0.000007603 0.000015532 0.000029459 -0.000018883 -0.000045435 -0.000009172 -0.000058752 0.000028194 -0.000025393 -0.000021261 0.000034096 0.000028608 0.000014762 -0.000015997 0.000025437 0.000054424 -0.000015818 -0.000021693 -0.000003138 -0.000025143 0.000016900 -0.000014533 0.000001864 0.000018987 0.000033896 -0.000001350 0.000010528 0.000004573 0.000008353 -0.000016142 -0.000029510 0.000002413 0.000021039 -0.000030064 -0.000000548 -0.000019747 0.000039311 -0.000007784 0.000003747 0.000005927 -0.000003199 0.000000510 -0.000002113 0.000002467 0.000006241 -0.000008627 0.000009275 -0.000000738 -0.000003932 0.000001070 0.000001762 -0.000001497 -0.000001447 -0.000003230 0.000001616 0.000000443 -0.000004375 0.000008584 -0.000000436 -0.000017587 0.000008348 0.000001093 -0.000005597 -0.000002312 0.000010980 -0.000009509 0.000009776 -0.000008301 0.000007269 0.000004547 0.000003865 -0.000007150 -0.000003691 0.000005208 -0.000001063 0.000007471 0.000005588 0.000001477 -0.000004441 0.000008020 0.000000955 0.000008059 -0.000012422 0.000001525 0.000007620 -0.000002495 0.000000027 0.000003743 0.000005546 -0.000004101 0.000002015 0.000010532 0.000001182 -0.000003785 -0.000002784 0.000000913 0.000000086 -0.000002253 -0.000000707 -0.000007457 -0.000005575 0.000000814 -0.000010171 0.000003791 0.000001812 0.000008791 -0.000002499 -0.000001901 0.000002056 0.000002006 -0.000000795 -0.000002220 -0.000005294 370.2563999999997 AuxInfo=1/0/N:28,29,14,15,26,25,27,23,24,11,16,9,10,12,13,21,20,22,19,18,17,7,8,4,5,6,3,2,1/E:(8,9)(12,13)(14,15)(22,23)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:54OO1O1NNNN2N2CCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5s9;s5s10;s11;s14;s6s15;s5s7s8;s2s6;s3s6;s18;s1s19;s1s20;s7;s8;s20;s23s24;s22;s25;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000131339 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H25N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.2563999999997 0 1 AuxInfo=1/0/N:28,29,14,15,26,25,27,23,24,11,16,9,10,12,13,21,20,22,19,18,17,7,8,4,5,6,3,2,1/E:(8,9)(12,13)(14,15)(22,23)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:54OO1O1NNNN2N2CCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5s9;s5s10;s11;s14;s6s15;s5s7s8;s2s6;s3s6;s18;s1s19;s1s20;s7;s8;s20;s23s24;s22;s25;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11633.inp" -scrdir="/scratch/" chk=000131339-Freq.chk nprocshared=8 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 000131339 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000057 0.000018 0.030106 0.007951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.380305e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2495.2375505261 340 796 340 105 105 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 C21H25N5O3 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 0 370.2563999999997 AuxInfo=1/0/N:28,29,14,15,26,25,27,23,24,11,16,9,10,12,13,21,20,22,19,18,17,7,8,4,5,6,3,2,1/E:(8,9)(12,13)(14,15)(22,23)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,27.1,28.1/rA:54OO1O1NNNN2N2CCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5s9;s5s10;s11;s14;s6s15;s5s7s8;s2s6;s3s6;s18;s1s19;s1s20;s7;s8;s20;s23s24;s22;s25;s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5467731 0.0392799 0.0374717 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= 25200 NPrTT= 128955 LenC2= 17075 LenP2D= 52023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.83D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 303 303 304 305 306 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1312.45092031347 -1312.57357083431 -0.122650520847 -1312.71466823397 -0.141097399659 -1311.86572427209 0.848943961880 -1312.89756530132 -1.031841029227 -1312.94884184083 -0.051276539505 -1312.95391336066 -0.005071519834 -1312.95456119720 -0.000647836540 -1312.95461798359 -0.000056786388 -1312.95462759097 -0.000009607388 -1312.95496290384 -0.000335312865 -1312.95496318386 -0.000000280020 -1312.95496324911 -0.000000065246 -1312.95496349935 -0.000000250245 -1312.95496352435 -0.000000025001 -1312.95496352580 -0.000000001452 -1312.95496352599 -0.000000000182 -1312.95496352597 0.000000000019 -1312.95496353 18 1.306701406726e+03 -8.050392687247e+03 2.935498766469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1700485957. IVT= 370782 IEndB= 370782 NGot= 2818572288 MDV= 1137912072 LenX= 1137912072 LenY= 1137796031 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= 57970 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= 2818571404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1700131319. 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= 57970 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= 2.47D-14 1.00D-09 XBig12= 6.67D+02 1.17D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.66D+02 2.31D+00. 162 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 7.78D-01 6.78D-02. 162 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 5.37D-04 1.50D-03. 107 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 8.40D-08 2.58D-05. 13 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 1.23D-11 2.77D-07. 2 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 1.93D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 770 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.328 5.938 268.562 -12.192 2.800 169.845 618.506 42.469 586.170 -45.282 -7.332 309.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5596.600S 2017-07-16T15:43:08.000+02:00 -18.82109 -18.76934 -18.76415 -14.06909 -14.02360 -13.99359 -13.99352 -13.98872 -10.03571 -10.02985 -9.99534 -9.99418 -9.98413 -9.94788 -9.94387 -9.94384 -9.93776 -9.93407 -9.92758 -9.92755 -9.92384 -9.92158 -9.92154 -9.91895 -9.91786 -9.91783 -9.90477 -9.89650 -9.89346 -1.00480 -0.98516 -0.97109 -0.91649 -0.86966 -0.86086 -0.82726 -0.80756 -0.80170 -0.73309 -0.71835 -0.71533 -0.70753 -0.69553 -0.68045 -0.65937 -0.63241 -0.62022 -0.60239 -0.58899 -0.57434 -0.57084 -0.56702 -0.55585 -0.52709 -0.52252 -0.51225 -0.48566 -0.47953 -0.47549 -0.46113 -0.46037 -0.44829 -0.43724 -0.43003 -0.42054 -0.41926 -0.41278 -0.40868 -0.40721 -0.40214 -0.40086 -0.39897 -0.39388 -0.38823 -0.38058 -0.37610 -0.37435 -0.36698 -0.36096 -0.35485 -0.35091 -0.34568 -0.34385 -0.34007 -0.33503 -0.32330 -0.31493 -0.31405 -0.31063 -0.30905 -0.30145 -0.29603 -0.29369 -0.28244 -0.27454 -0.26956 -0.25210 -0.24981 -0.24675 -0.23997 -0.23010 -0.21763 -0.18801 -0.18114 -0.16451 -0.11095 -0.06543 -0.06452 -0.05449 -0.03263 -0.01527 0.04286 0.07045 0.07327 0.07868 0.08293 0.09015 0.09100 0.09416 0.09622 0.10420 0.10611 0.11137 0.11681 0.12002 0.12350 0.12508 0.12867 0.12979 0.13235 0.13517 0.13803 0.14207 0.14295 0.14728 0.14842 0.15373 0.15478 0.16138 0.16621 0.17000 0.17444 0.17769 0.18222 0.18455 0.18751 0.19160 0.19657 0.20283 0.20633 0.20777 0.21161 0.21615 0.21873 0.22122 0.22498 0.23258 0.23983 0.24506 0.24879 0.25079 0.25406 0.25602 0.25761 0.26186 0.26626 0.27186 0.27966 0.28726 0.28987 0.29188 0.29689 0.30283 0.30404 0.30812 0.31701 0.31904 0.32540 0.33251 0.33481 0.33705 0.34046 0.34449 0.34736 0.34946 0.35106 0.35548 0.36120 0.36413 0.36712 0.37078 0.37672 0.38085 0.38299 0.38758 0.39283 0.39485 0.40063 0.40589 0.41321 0.41967 0.42696 0.43325 0.43493 0.43673 0.44137 0.44467 0.45454 0.46067 0.46294 0.46531 0.47668 0.48362 0.48539 0.49135 0.49629 0.50794 0.51652 0.51726 0.53068 0.54252 0.54960 0.55790 0.56509 0.57715 0.59108 0.59822 0.60443 0.61580 0.61982 0.62713 0.63633 0.64401 0.65967 0.66376 0.67812 0.68982 0.69287 0.70347 0.71990 0.73457 0.74694 0.75514 0.76466 0.77956 0.78435 0.79474 0.80827 0.81823 0.82093 0.82463 0.84209 0.85383 0.86739 0.87019 0.87524 0.87895 0.89091 0.90582 0.90715 0.91296 0.92736 0.93437 0.94690 0.95306 0.95638 0.98008 0.98726 0.99113 1.00174 1.00891 1.01492 1.03513 1.04448 1.05395 1.06920 1.07778 1.09148 1.10480 1.11302 1.11493 1.12524 1.13118 1.13681 1.14408 1.15459 1.15999 1.18295 1.18740 1.19311 1.20835 1.21765 1.24487 1.24720 1.26568 1.28984 1.29717 1.31135 1.33419 1.34257 1.41582 1.43421 1.44845 1.46544 1.51182 1.51845 1.52888 1.58138 1.67082 1.70810 1.75549 22.25875 22.36231 22.38864 22.43813 22.48508 22.49362 22.52270 22.53527 22.54573 22.55673 22.57420 22.57867 22.59029 22.62221 22.64612 22.65717 22.66470 22.66823 22.67686 22.68424 22.75192 31.48637 31.49153 31.54255 31.55368 31.55469 41.51940 41.53395 41.55155 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 O O O N N N N 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 -0.245082 -0.244336 -0.223161 -0.074886 -0.117870 -0.182428 -0.091289 -0.091397 -0.339106 -0.356466 -0.361031 -0.400364 -0.390525 -0.389617 -0.365434 -0.390787 0.109059 0.155447 0.207368 0.096088 -0.441480 0.249189 -0.281596 -0.281703 -0.310447 -0.199876 -0.347655 -0.250699 -0.200180 0.209516 0.188291 0.187267 0.213110 0.181986 0.210591 0.264458 0.215493 0.263450 0.215647 0.216723 0.203201 0.220917 0.233581 0.242386 0.250653 0.271751 0.237508 0.240288 0.240202 0.282016 0.231843 0.261076 0.238968 0.239337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N N N C C C C C C C C C C C C C C C C C C C C C 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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 9.2571 17.8619 20.1146 26.9283 44.7490 54.5677 64.1828 86.1208 89.0613 99.6844 120.8505 124.0953 131.9348 150.7314 179.0396 189.1600 196.3690 250.2341 261.1635 268.1690 296.6501 300.9720 313.4441 324.4719 366.2974 387.7363 403.2059 407.5303 414.1690 429.2388 443.9567 470.8186 483.1797 495.3893 511.8548 513.7491 522.5170 547.7549 552.9028 590.5864 613.6772 624.3042 627.4054 646.5444 688.4151 730.5569 733.2823 748.8509 761.0834 765.1017 778.2048 783.6905 785.5630 791.1745 798.0546 843.6147 876.1289 883.3546 919.7922 924.9933 943.3899 953.1623 960.6165 962.6462 963.1584 978.5401 993.5228 1000.8939 1004.0194 1020.4038 1034.4695 1045.2508 1050.6661 1052.0315 1055.0488 1063.7939 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