Gaussian 09 GINC-KIMIK2024 CBGUSER 000246816 EM64L-G09RevD.01 29-Jan-2018 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 258.20939999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,9,8,10,7,12,5,6,13,3,4,15,2,1/E:(14,15)(17,18)/CRV:19.3,21.1/rA:58O1NCCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s8;s9;s10;s12;s11;s1s2s13;s14;s16;s17;s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2169.inp" -scrdir="/scratch/" chk=000246816.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 000246816 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 3 4 15 5 22 23 6 24 25 7 26 27 7 28 29 30 31 9 10 32 33 11 34 35 12 36 37 14 38 39 13 40 41 15 42 43 16 44 45 17 46 47 18 48 49 19 50 51 20 52 53 21 54 55 56 57 58 1.2217 1.4932 1.4865 1.4147 1.538 1.1164 1.1108 1.5396 1.1152 1.1083 1.5345 1.1083 1.1056 1.5354 1.1053 1.1069 1.1071 1.1063 1.5345 1.5349 1.1075 1.1074 1.5347 1.107 1.107 1.5326 1.107 1.1069 1.5347 1.1072 1.1072 1.5344 1.1094 1.1092 1.5161 1.1093 1.1086 1.5347 1.107 1.107 1.5347 1.1071 1.1071 1.5347 1.107 1.107 1.5345 1.1071 1.1071 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.0959 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 3 3 4 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 9 9 9 10 10 32 8 8 8 11 11 34 8 8 8 12 12 36 9 9 9 14 14 38 10 10 10 13 13 40 12 12 12 15 15 42 11 11 11 16 16 44 1 1 2 14 14 14 17 17 46 16 16 16 18 18 48 17 17 17 19 19 50 18 18 18 20 20 52 19 19 19 21 21 54 20 20 20 56 56 57 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 15 15 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 2 13 13 17 46 47 46 47 47 18 48 49 48 49 49 19 50 51 50 51 51 20 52 53 52 53 53 21 54 55 54 55 55 56 57 58 57 58 58 112.6849 117.1713 122.5865 111.5624 108.8671 107.7542 110.343 110.873 107.3009 111.5305 107.3501 110.8402 109.9421 110.803 106.174 111.4442 109.4506 109.6414 109.9557 110.2988 105.8963 110.694 109.854 109.9995 110.2473 109.7674 106.1804 111.1719 109.8432 109.8976 109.8451 109.903 106.0515 111.4676 109.907 109.9148 109.8584 109.8673 105.6635 111.386 109.899 109.8914 109.8449 109.8407 105.8289 111.1253 109.779 109.7826 110.0464 110.0707 105.9046 111.4533 109.8666 109.8722 109.8735 109.8767 105.7407 111.5065 110.6321 110.584 109.5508 109.5232 104.8303 110.6476 109.8074 109.9238 110.1332 109.7876 106.4538 111.425 109.8768 109.8732 109.857 109.8557 105.7996 119.1323 123.1235 117.529 111.4485 109.8676 109.8694 109.8676 109.8692 105.7619 111.4422 109.8738 109.8755 109.8534 109.8546 105.7862 111.4453 109.858 109.8567 109.8752 109.8739 105.776 111.4935 109.958 109.9565 109.7807 109.7803 105.7099 111.7244 109.853 109.8526 109.7083 109.7077 105.8242 111.6029 111.6039 111.1849 107.3701 107.4247 107.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 4 4 4 15 15 15 3 3 3 15 15 15 3 3 4 4 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 12 12 42 42 43 43 11 11 11 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 18 18 18 52 52 52 53 53 53 19 19 19 54 54 54 55 55 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 22 23 5 22 23 6 24 25 6 24 25 1 13 1 13 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 14 38 39 14 38 39 14 38 39 13 40 41 13 40 41 13 40 41 16 44 45 16 44 45 16 44 45 15 42 43 15 42 43 15 42 43 1 2 1 2 1 2 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 19 50 51 19 50 51 19 50 51 20 52 53 20 52 53 20 52 53 21 54 55 21 54 55 21 54 55 56 57 58 56 57 58 56 57 58 55.4048 177.4146 -66.5191 -95.1347 26.8752 142.9414 -56.4677 64.0226 179.5659 92.2472 -147.2626 -31.7193 -14.7103 170.4518 -162.1248 23.0373 -53.4536 68.3886 -175.8606 -174.6084 -52.7661 62.9847 66.6519 -171.5058 -55.755 55.2726 177.2591 -66.2083 -63.6856 58.3009 174.8335 179.26 -58.7535 57.7791 53.19 -68.5997 175.0898 -68.3593 169.851 53.5405 175.2179 53.4282 -62.8824 -53.8295 67.9591 -175.7261 -175.5851 -53.7965 62.5183 67.7881 -170.4232 -54.1085 179.9988 -58.0307 58.0389 57.9509 179.9214 -64.0091 -57.9366 64.0339 -179.8965 179.9849 -58.0461 57.9829 -57.939 64.03 -179.9411 57.8929 179.862 -64.1091 179.983 -57.9874 57.9455 57.9812 -179.9892 -64.0563 -58.0277 64.0019 179.9348 179.9844 -57.8277 57.8654 58.1711 -179.641 -63.9479 -58.1812 64.0067 179.6998 -179.9994 -58.0026 58.008 57.975 179.9718 -64.0176 -57.9645 64.0322 -179.9571 179.0696 -59.149 57.644 56.2608 178.0422 -65.1648 -58.2019 63.5795 -179.6275 -3.2939 171.3215 -124.8835 49.7318 118.2121 -67.1726 -179.9891 -57.9695 57.988 58.0027 -179.9777 -64.0201 -57.9864 64.0332 179.9908 179.9993 57.9977 -57.9964 57.9797 -64.0219 179.984 -57.9778 -179.9794 64.0266 -179.9974 57.9822 -57.9795 -57.984 179.9956 64.0339 57.9862 -64.0343 -179.9959 -179.9948 -57.9927 58.0047 -57.9843 64.0178 -179.9848 57.9972 179.9994 -64.0033 -179.9917 58.0152 -57.9996 57.9039 -64.0893 179.8959 -57.8895 -179.8826 64.1026 60.0682 -60.0756 179.995 -177.8555 62.0007 -57.9287 -62.0071 177.8491 57.9197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 20100 NPrTT= 98455 LenC2= 13041 LenP2D= 39847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.13D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00144 0.00301 0.00306 0.00307 0.00307 0.00308 0.00309 0.00312 0.00322 0.00332 0.00399 0.00409 0.00484 0.00532 0.00572 0.01069 0.01567 0.02189 0.02591 0.03389 0.03395 0.03400 0.03404 0.03409 0.03413 0.03419 0.03458 0.03474 0.03487 0.03565 0.03973 0.04004 0.04189 0.04372 0.04453 0.04764 0.04765 0.04767 0.04768 0.04770 0.04772 0.04779 0.04788 0.04807 0.04832 0.04863 0.04919 0.04976 0.05430 0.05480 0.05557 0.05572 0.05837 0.06093 0.06831 0.07965 0.07980 0.08031 0.08192 0.08317 0.08350 0.08414 0.08417 0.08426 0.08432 0.08438 0.08456 0.08461 0.08465 0.08469 0.09061 0.09151 0.09394 0.09517 0.12001 0.12111 0.12223 0.12261 0.12273 0.12281 0.12283 0.12290 0.12299 0.12303 0.12307 0.12374 0.12436 0.13005 0.15995 0.16002 0.16038 0.16101 0.16598 0.21853 0.21891 0.21898 0.21904 0.21909 0.21910 0.21911 0.21913 0.21918 0.21932 0.22278 0.23106 0.24101 0.24541 0.25424 0.27366 0.27871 0.28147 0.28683 0.28949 0.28982 0.28992 0.28993 0.28996 0.28999 0.29005 0.29011 0.29029 0.29194 0.29503 0.29697 0.31166 0.31932 0.32060 0.32288 0.32444 0.32493 0.32601 0.32661 0.32706 0.32756 0.32780 0.32856 0.32859 0.32871 0.32874 0.32901 0.32902 0.32909 0.32910 0.32912 0.32914 0.32915 0.32915 0.32916 0.32917 0.32918 0.32920 0.32926 0.32930 0.32931 0.32945 0.32960 0.32997 0.33024 0.33086 0.33132 0.34030 0.34140 0.34254 0.34623 0.35663 0.43807 0.82743 RFO step: Lambda=-5.02609699D-08. 1 2 3 0.00155119 0.00000212 0.00000000 0.00000128 0.00000022 0.00000022 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 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 2.40653 2.80005 2.79173 2.63639 2.91977 2.08203 2.10011 2.92750 2.10166 2.07884 2.92476 2.09267 2.09154 2.92414 2.09229 2.09347 2.09798 2.09032 2.91977 2.92026 2.09777 2.09768 2.92025 2.09853 2.09853 2.91866 2.09954 2.09948 2.91996 2.09830 2.09814 2.91276 2.09062 2.08998 2.90972 2.09742 2.09691 2.92026 2.09838 2.09839 2.92005 2.09835 2.09826 2.92049 2.09835 2.09832 2.92014 2.09837 2.09841 2.92129 2.09841 2.09842 2.91785 2.09636 2.09641 2.09117 2.09118 2.08953 1.99969 2.08782 2.19568 1.93503 1.87009 1.89891 1.95365 1.91300 1.89164 1.93645 1.90004 1.92104 1.90153 1.92830 1.87511 1.93573 1.90122 1.90615 1.91569 1.92955 1.87426 1.93369 1.90612 1.90212 1.93177 1.91226 1.87677 1.92888 1.90648 1.93015 1.90523 1.92629 1.86550 1.98167 1.90635 1.90844 1.90484 1.90565 1.85244 1.97617 1.90936 1.90660 1.90714 1.90663 1.85396 1.96878 1.90464 1.90489 1.91216 1.91543 1.85440 1.98126 1.90536 1.90642 1.90578 1.90762 1.85303 1.96213 1.92150 1.92163 1.90544 1.90523 1.84408 1.95878 1.91274 1.91157 1.91012 1.91483 1.85279 1.97733 1.90845 1.90637 1.90710 1.90673 1.85379 2.11374 2.11848 2.05097 1.98059 1.90570 1.90662 1.90608 1.90729 1.85325 1.97793 1.90661 1.90792 1.90670 1.90695 1.85362 1.98025 1.90670 1.90594 1.90697 1.90632 1.85338 1.97815 1.90876 1.90798 1.90567 1.90564 1.85349 1.97310 1.90486 1.90440 1.91198 1.91168 1.85401 1.93670 1.93714 1.94718 1.87744 1.88138 1.88118 0.97616 3.11268 -1.12882 -2.16455 -0.02803 2.01365 -0.97552 1.11689 -3.11532 2.16513 -2.02564 0.02533 0.00705 -3.13164 -3.13356 0.01094 -0.94667 1.16358 -3.07746 -3.03381 -0.92356 1.11859 1.14994 -3.02300 -0.98085 0.94566 3.07787 -1.15965 -1.14587 0.98635 3.03201 3.08125 -1.06972 0.97594 0.95119 -1.14522 3.08953 -1.15049 3.03628 0.98785 3.06827 0.97186 -1.07658 -0.94862 1.14854 -3.08922 -3.06579 -0.96863 1.07680 1.15066 -3.03537 -0.98994 -3.12944 -0.99784 1.02480 1.02354 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0.00174 0.00174 -0.00014 -0.00040 -0.00046 -0.00187 -0.00213 -0.00218 -0.00144 -0.00097 0.00036 0.00083 -0.00014 -0.00005 -0.00012 -0.00004 0.00004 -0.00003 -0.00010 -0.00001 -0.00008 -0.00008 -0.00019 -0.00030 0.00021 0.00010 -0.00001 0.00018 0.00007 -0.00004 -0.00006 -0.00001 0.00014 -0.00012 -0.00007 0.00008 -0.00014 -0.00009 0.00006 0.00021 0.00016 -0.00001 0.00031 0.00026 0.00009 0.00036 0.00031 0.00014 -0.00071 -0.00073 -0.00077 -0.00073 -0.00075 -0.00079 -0.00074 -0.00076 -0.00080 -0.00099 -0.00106 -0.00113 -0.00092 -0.00099 -0.00106 -0.00095 -0.00102 -0.00109 -0.00100 -0.00097 -0.00099 -0.00098 -0.00095 -0.00097 -0.00092 -0.00089 -0.00091 0.00024 0.00027 0.00017 0.00026 0.00029 0.00019 0.00028 0.00031 0.00021 -0.00045 -0.00044 -0.00047 -0.00046 -0.00044 -0.00047 -0.00044 -0.00043 -0.00046 0.00244 0.00236 0.00219 0.00249 0.00241 0.00224 0.00265 0.00258 0.00240 0.00180 0.00133 0.00195 0.00148 0.00200 0.00153 -0.00014 -0.00014 -0.00018 -0.00016 -0.00016 -0.00020 -0.00011 -0.00011 -0.00015 -0.00021 -0.00020 -0.00017 -0.00019 -0.00017 -0.00015 -0.00016 -0.00015 -0.00012 0.00020 0.00014 0.00019 0.00019 0.00013 0.00018 0.00014 0.00009 0.00013 -0.00014 -0.00010 -0.00012 -0.00009 -0.00004 -0.00007 -0.00011 -0.00007 -0.00009 0.00008 0.00004 0.00009 0.00002 -0.00002 0.00003 0.00007 0.00003 0.00008 -0.00003 -0.00005 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 2.40647 2.80010 2.79180 2.63630 2.91977 2.08209 2.10006 2.92751 2.10163 2.07886 2.92464 2.09267 2.09152 2.92409 2.09230 2.09346 2.09797 2.09035 2.91977 2.92028 2.09776 2.09768 2.92026 2.09852 2.09852 2.91860 2.09953 2.09947 2.91998 2.09828 2.09814 2.91279 2.09069 2.08996 2.90969 2.09747 2.09686 2.92028 2.09836 2.09837 2.92006 2.09834 2.09825 2.92050 2.09834 2.09831 2.92013 2.09836 2.09840 2.92129 2.09840 2.09841 2.91784 2.09636 2.09640 2.09114 2.09115 2.08952 1.99949 2.08796 2.19573 1.93501 1.87004 1.89892 1.95363 1.91306 1.89166 1.93656 1.89983 1.92110 1.90137 1.92846 1.87514 1.93571 1.90124 1.90608 1.91576 1.92958 1.87422 1.93362 1.90610 1.90219 1.93172 1.91244 1.87666 1.92903 1.90641 1.93022 1.90515 1.92633 1.86538 1.98166 1.90642 1.90842 1.90482 1.90565 1.85243 1.97625 1.90933 1.90663 1.90710 1.90662 1.85393 1.96881 1.90465 1.90484 1.91208 1.91554 1.85436 1.98126 1.90534 1.90644 1.90580 1.90760 1.85301 1.96217 1.92141 1.92182 1.90549 1.90516 1.84395 1.95889 1.91258 1.91159 1.91009 1.91495 1.85270 1.97736 1.90845 1.90638 1.90709 1.90672 1.85376 2.11385 2.11843 2.05089 1.98062 1.90565 1.90664 1.90609 1.90729 1.85323 1.97795 1.90659 1.90795 1.90668 1.90695 1.85359 1.98028 1.90672 1.90590 1.90698 1.90632 1.85335 1.97817 1.90879 1.90798 1.90567 1.90561 1.85346 1.97311 1.90486 1.90440 1.91200 1.91168 1.85397 1.93673 1.93716 1.94722 1.87743 1.88134 1.88113 0.97636 3.11281 -1.12869 -2.16274 -0.02629 2.01539 -0.97566 1.11649 -3.11578 2.16326 -2.02777 0.02315 0.00560 -3.13261 -3.13320 0.01177 -0.94680 1.16353 -3.07757 -3.03385 -0.92352 1.11856 1.14984 -3.02301 -0.98093 0.94558 3.07768 -1.15996 -1.14565 0.98645 3.03200 3.08143 -1.06965 0.97589 0.95113 -1.14523 3.08967 -1.15061 3.03621 0.98793 3.06813 0.97177 -1.07651 -0.94842 1.14870 -3.08923 -3.06548 -0.96837 1.07689 1.15102 -3.03505 -0.98980 -3.13015 -0.99857 1.02403 1.02280 -3.12881 -1.10620 -0.99738 1.13419 -3.12639 -3.10690 -0.97735 1.04219 -0.97578 1.15377 -3.10988 1.04199 -3.11165 -1.09212 -3.11492 -0.98448 1.03471 1.03545 -3.11730 -1.09811 -0.98591 1.14453 -3.11947 -3.12340 -0.99484 1.03136 1.03443 -3.12020 -1.09400 -0.99532 1.13324 -3.12374 -3.13677 -1.00507 1.01670 1.01623 -3.13526 -1.11348 -1.00386 1.12784 -3.13358 -3.10640 -0.98044 1.04533 1.03921 -3.11802 -1.09224 -0.96855 1.15741 -3.10000 0.01041 -3.13456 -2.11697 1.02124 2.13995 -1.00502 -3.12469 -0.99411 1.02563 1.02604 -3.12656 -1.10683 -0.99517 1.13542 -3.12804 -3.14085 1.01212 -1.00929 1.01199 -1.11823 -3.13964 -1.00834 -3.13856 1.12322 -3.13242 1.01847 -1.00158 -1.00225 -3.13454 1.12859 1.01865 -1.11364 -3.13369 3.13983 -1.01268 1.00983 -1.01121 1.11947 -3.14121 1.00923 3.13990 -1.12077 -3.13974 1.01094 -1.00799 1.01103 -1.12147 -3.14041 -1.00842 -3.14092 1.12333 1.04049 -1.04614 3.13876 -3.11419 1.08236 -1.01593 -1.08718 3.10938 1.01109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.008663 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.446070e-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 R58 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 3 4 15 5 22 23 6 24 25 7 26 27 7 28 29 30 31 9 10 32 33 11 34 35 12 36 37 14 38 39 13 40 41 15 42 43 16 44 45 17 46 47 18 48 49 19 50 51 20 52 53 21 54 55 56 57 58 1.2735 1.4817 1.4773 1.3951 1.5451 1.1018 1.1113 1.5492 1.1122 1.1001 1.5477 1.1074 1.1068 1.5474 1.1072 1.1078 1.1102 1.1061 1.5451 1.5453 1.1101 1.11 1.5453 1.1105 1.1105 1.5445 1.111 1.111 1.5452 1.1104 1.1103 1.5414 1.1063 1.106 1.5398 1.1099 1.1096 1.5453 1.1104 1.1104 1.5452 1.1104 1.1103 1.5455 1.1104 1.1104 1.5453 1.1104 1.1104 1.5459 1.1104 1.1104 1.5441 1.1093 1.1094 1.1066 1.1066 1.1057 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 3 3 4 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 9 9 9 10 10 32 8 8 8 11 11 34 8 8 8 12 12 36 9 9 9 14 14 38 10 10 10 13 13 40 12 12 12 15 15 42 11 11 11 16 16 44 1 1 2 14 14 14 17 17 46 16 16 16 18 18 48 17 17 17 19 19 50 18 18 18 20 20 52 19 19 19 21 21 54 20 20 20 56 56 57 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 15 15 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 2 13 13 17 46 47 46 47 47 18 48 49 48 49 49 19 50 51 50 51 51 20 52 53 52 53 53 21 54 55 54 55 55 56 57 58 57 58 58 114.5736 119.6232 125.8031 110.8688 107.1482 108.7995 111.9357 109.6067 108.3828 110.9504 108.8643 110.0678 108.9496 110.4833 107.4361 110.9093 108.9318 109.2143 109.7607 110.5549 107.3871 110.7925 109.2123 108.9837 110.682 109.5643 107.5312 110.5167 109.2334 110.5894 109.1618 110.3684 106.8852 113.5413 109.226 109.3457 109.1391 109.1859 106.1371 113.2264 109.3981 109.2401 109.2708 109.2417 106.2241 112.8025 109.128 109.1424 109.5586 109.7458 106.2492 113.5177 109.1691 109.2298 109.193 109.2988 106.1707 112.4215 110.094 110.1015 109.1737 109.1618 105.6578 112.2298 109.5922 109.5247 109.442 109.7117 106.1568 113.2926 109.3464 109.227 109.2687 109.2476 106.2142 121.1081 121.3798 117.5119 113.4793 109.1883 109.2412 109.2102 109.2799 106.1836 113.3269 109.2406 109.3157 109.2457 109.2603 106.2045 113.4599 109.2459 109.2023 109.2612 109.2243 106.1906 113.3397 109.3639 109.3194 109.1868 109.185 106.1974 113.05 109.1407 109.1143 109.5481 109.5309 106.2269 110.9647 110.9902 111.565 107.5696 107.7952 107.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 4 4 4 15 15 15 3 3 3 15 15 15 3 3 4 4 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 12 12 42 42 43 43 11 11 11 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 17 17 17 50 50 50 51 51 51 18 18 18 52 52 52 53 53 53 19 19 19 54 54 54 55 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 22 23 5 22 23 6 24 25 6 24 25 1 13 1 13 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 14 38 39 14 38 39 14 38 39 13 40 41 13 40 41 13 40 41 16 44 45 16 44 45 16 44 45 15 42 43 15 42 43 15 42 43 1 2 1 2 1 2 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 19 50 51 19 50 51 19 50 51 20 52 53 20 52 53 20 52 53 21 54 55 21 54 55 21 54 55 56 57 58 56 57 58 56 57 55.9299 178.3436 -64.6767 -124.0196 -1.6059 115.3738 -55.893 63.9934 -178.4945 124.0529 -116.0607 1.4514 0.4037 -179.4297 -179.5397 0.6269 -54.2401 66.6683 -176.3252 -173.8245 -52.9161 64.0904 65.8866 -173.205 -56.1985 54.1821 176.3491 -66.4431 -65.6534 56.5136 173.7214 176.5424 -61.2905 55.9172 54.4991 -65.6165 177.017 -65.9184 173.966 56.5995 175.7988 55.6833 -61.6833 -54.3521 65.8063 -176.9993 -175.6567 -55.4983 61.6962 65.9277 -173.9138 -56.7194 -179.3037 -57.1722 58.7169 58.6443 -179.2242 -63.3351 -57.1035 65.028 -179.0828 -177.9552 -55.9372 59.7775 -55.8549 66.1631 -178.1223 59.756 -178.226 -62.5113 -178.4147 -56.351 59.341 59.3828 -178.5536 -62.8616 -56.4362 65.6275 -178.6805 -178.9712 -57.0154 59.0829 59.2536 -178.7905 -62.6922 -57.0435 64.9124 -178.9894 -179.6978 -57.5613 58.2796 58.2517 -179.6117 -63.7708 -57.4917 64.6448 -179.5143 -178.1233 -56.3106 59.7679 59.3998 -178.7875 -62.709 -55.6454 66.1673 -177.7541 0.4933 -179.6737 -121.4051 58.4279 122.4956 -57.6714 -179.0237 -56.9501 58.7743 58.7966 -179.1298 -63.4055 -57.0126 65.061 -179.2146 -179.945 58.0017 -57.8182 57.9936 -64.0597 -179.8796 -57.7644 -179.8177 64.3624 -179.4859 58.346 -57.3971 -57.4354 -179.6036 64.6533 58.3564 -63.8117 -179.5548 179.9074 -58.0164 57.866 -57.9329 64.1433 -179.9744 57.8309 179.9071 -64.2106 -179.8987 57.9205 -57.759 57.9265 -64.2543 -179.9338 -57.7824 -179.9631 64.3574 59.6173 -59.9368 179.839 -178.4303 62.0156 -58.2086 -62.2889 178.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 258.20939999999985 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0.07048 0.00081 -0.00077 -0.00025 0.00474 0.11494 0.22778 -0.15621 -0.04326 -0.23551 0.05447 -0.33176 0.01950 0.00033 -0.12213 0.04710 -0.08516 -0.00591 0.05938 0.06740 0.04204 -0.03537 0.49012 0.47671 -0.54761 0.58988 -0.21048 -0.00997 0.34538 0.29063 -0.33141 0.63028 -0.16826 0.50251 -0.10593 -0.45168 -0.30553 0.06336 0.20619 0.02086 0.21285 0.29081 0.15750 0.05357 -0.18632 -0.44794 -0.09142 0.18583 -0.00637 -0.18177 0.10227 0.34742 1.26246 -0.58408 -0.04049 -0.02483 0.11766 -0.05285 0.54702 -0.22525 0.16453 0.02200 -0.05771 0.08266 -0.08059 0.22029 -0.12995 0.14567 0.17796 -0.02036 0.00601 -0.04539 -0.12291 0.01214 0.62801 0.61800 -0.03092 0.19911 0.23528 -0.16337 0.39986 -0.51986 -0.47385 -0.44450 -0.38558 -0.11296 0.17753 0.05177 -0.61988 -0.29332 -0.20287 -0.11434 0.05934 -0.00904 0.07353 0.27568 0.07949 0.11556 0.01352 0.07971 -0.40150 -0.19981 -0.47090 -0.15985 -0.15714 -0.34020 0.44686 -0.28574 -0.16621 -0.28150 -0.23641 0.06733 0.23360 0.39264 -0.23663 -0.44578 -0.43251 0.39920 0.04419 -0.21624 0.33828 -0.29684 0.01838 0.36353 0.01872 -0.50974 0.28169 -0.51344 -0.14281 -0.60101 0.56408 -0.45184 0.21600 -0.04076 -0.29442 -0.09685 -0.16082 -0.34675 -0.09658 0.04939 0.05726 0.18996 -0.11531 -0.17992 0.09880 0.05762 -0.07483 -0.18342 -0.12135 -0.06588 1.98762 0.37419 -0.38573 -0.06216 -0.27923 0.16375 -0.02838 0.35877 0.15564 0.36990 -0.72310 -0.06306 0.55630 0.62758 0.34815 0.62519 -0.32697 -1.04567 -0.30425 0.39636 0.00796 0.02194 -0.03463 -0.09926 0.00518 -0.03808 0.07376 0.05725 -0.04805 -0.04671 0.08033 0.03180 -0.00217 -0.01904 0.01232 -0.05848 0.03159 0.01443 -0.01964 0.02657 -0.00799 -0.03495 -0.04793 -0.05583 -0.04061 0.00407 0.07421 -0.02759 0.01195 0.01238 -0.00966 -0.01053 -0.00052 -0.00004 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -1.3602 3.3425 0.4023 3.6311 -118.3203 -139.1726 -132.0660 -17.1698 -1.3615 -0.9321 11.5327 -9.3197 -2.2130 -17.1698 -1.3615 -0.9321 -350.4674 1.7701 -6.4778 -14.2791 61.3682 3.0155 -27.3826 -2.3962 1.0936 -2.4978 -32763.4200 -848.2509 -422.1848 -451.7649 49.0521 -75.4905 -13.2245 85.7744 5.2566 -5838.3896 -5622.7450 -203.8495 -9.7363 7.5338 -9.2703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,9,8,10,7,12,5,6,13,3,4,15,2,1/E:(14,15)(17,18)/CRV:19.3,21.1/rA:58O1NCCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s8;s9;s10;s12;s11;s1s2s13;s14;s16;s17;s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6538931 0.0393878 0.0388168 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= 248 252 252 252 253 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 20100 NPrTT= 98455 LenC2= 12819 LenP2D= 39171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.12D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 245 246 247 248 249 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -874.390196710233 -874.482848509211 -0.092651798977 -874.837683893806 -0.354835384595 -873.494036090514 1.343647803292 -874.848448387736 -1.354412297222 -874.998553238436 -0.150104850701 -874.999704393933 -0.001151155497 -875.000254693703 -0.000550299769 -875.000280231495 -0.000025537793 -875.000379932699 -0.000099701204 -875.000379878626 0.000000054074 -875.000380156130 -0.000000277505 -875.000380251768 -0.000000095638 -875.000380276457 -0.000000024689 -875.000380277352 -0.000000000895 -875.000380277388 -0.000000000035 -875.000380277 16 8.707336393929e+02 -5.115351239557e+03 1.828146583259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769147. IVT= 264042 IEndB= 264042 NGot= 939524096 MDV= 120329370 LenX= 120329370 LenY= 120248273 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35148422e-01 1.31505309e+00 1.58278225e-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 55 56 57 58 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010769902 -0.063642584 -0.028349067 -0.000562149 0.007405317 -0.010462753 0.002574327 -0.011588276 0.007415568 0.002716911 -0.000793093 0.010642384 -0.001211956 -0.003642910 -0.004699924 0.000680897 0.005541961 -0.000557463 -0.005323087 0.003691611 -0.005578274 -0.000364524 0.005840670 0.001887201 -0.000056594 -0.006745067 -0.002051576 -0.001517669 -0.005660419 -0.001462891 -0.000061871 0.006503298 0.002039755 -0.002077990 -0.000549317 -0.000752350 0.004237531 0.003051926 0.000741608 0.000060980 -0.006755876 -0.002081069 -0.022775684 0.049141639 0.030496970 0.000022974 0.006598732 0.002052781 0.000104472 -0.006575738 -0.002033504 0.000160182 0.006294437 0.001944601 0.001285081 -0.005905672 -0.001893962 0.001138682 0.000621661 0.000100294 0.005734043 -0.002044038 -0.000891393 0.000830352 0.009716254 0.002092743 -0.000043362 0.001750510 -0.001560613 0.000958154 0.000676507 -0.003500685 -0.002254372 -0.003858244 -0.001411103 0.001498207 0.000211758 0.001367910 -0.001269125 -0.000953389 0.001030099 -0.000279673 0.001537887 0.001525476 0.001584296 -0.001760113 -0.000140370 -0.000399909 -0.000089764 0.002381021 -0.000475968 0.000434995 -0.000505788 -0.000038802 -0.000283221 0.001805470 -0.000184229 0.000805260 -0.001679110 -0.000060829 0.000786139 -0.002012763 0.000109688 -0.000513107 0.002071800 0.000482059 -0.000161502 0.002311214 0.000180109 0.001205434 -0.002127197 0.000044102 -0.000555449 0.001944632 -0.000113513 0.000652067 -0.001947373 0.000221648 0.001885102 0.001393554 0.000100337 0.002082860 0.000114959 -0.000671260 0.000150367 -0.000755839 0.000711774 0.000713851 -0.000157685 -0.000076389 0.000720174 -0.002002184 0.000094988 -0.000560231 0.002049486 0.000050967 -0.000630151 0.001974722 -0.000113587 0.000608468 -0.002001620 0.000074247 -0.000562862 0.002039799 -0.000094039 0.000706598 -0.001989301 -0.000080759 0.000574229 -0.002018096 0.000085995 -0.000671659 0.001967178 -0.000075647 0.000821192 -0.002131880 0.000107303 -0.000551085 0.002220274 -0.000924349 0.000350896 -0.001154189 -0.000839103 -0.000390880 0.001229432 -0.000327874 0.001899399 0.006625479 -0.000834355 0.005354260 -0.004305970 0.006488456 -0.002890813 -0.001250421 0.063642584 0.007708760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.010872976948 -875.010921651934 -0.000048674986 -875.010977359536 -0.000055707602 -875.010977461772 -0.000000102237 -875.010977693496 -0.000000231724 -875.010977821268 -0.000000127771 -875.010977872253 -0.000000050985 -875.010977873284 -0.000000001031 -875.010977873429 -0.000000000146 -875.010977873436 -0.000000000006 -875.010977873 10 8.701631468196e+02 -5.068731563572e+03 1.805140098499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769147. IVT= 264042 IEndB= 264042 NGot= 939524096 MDV= 120329370 LenX= 120329370 LenY= 120248273 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715131 -14.020246 -9.985052 -9.936611 -9.920571 -9.902950 -9.899868 -9.899467 -9.896182 -9.883316 -9.882358 -9.880465 -9.880338 -9.880302 -9.880247 -9.880147 -9.880002 -9.879819 -9.879786 -9.879703 -9.875474 -0.929235 -0.846887 -0.728644 -0.725655 -0.719325 -0.706622 -0.693114 -0.684957 -0.662657 -0.636045 -0.613631 -0.594703 -0.573440 -0.559726 -0.535536 -0.520959 -0.508611 -0.507779 -0.502409 -0.500617 -0.480418 -0.438268 -0.425932 -0.421098 -0.420081 -0.409876 -0.401131 -0.399903 -0.389505 -0.378334 -0.376299 -0.373616 -0.369604 -0.367519 -0.355498 -0.351973 -0.347309 -0.344233 -0.336183 -0.325241 -0.323851 -0.315180 -0.311163 -0.308307 -0.305918 -0.298690 -0.291959 -0.288030 -0.285978 -0.282371 -0.280926 -0.278615 -0.273367 -0.272559 -0.272292 -0.270029 -0.267556 -0.265895 -0.265716 -0.244330 -0.191865 -0.187090 -0.009727 0.078400 0.085449 0.089267 0.090289 0.091260 0.092868 0.093939 0.098598 0.099566 0.108780 0.112231 0.113598 0.118136 0.126476 0.130375 0.134765 0.141012 0.144523 0.148704 0.151088 0.153376 0.155820 0.159708 0.162638 0.165060 0.166110 0.170058 0.175555 0.177999 0.180944 0.182008 0.183296 0.189253 0.190793 0.194303 0.195905 0.198541 0.199514 0.200808 0.204149 0.205672 0.207457 0.213592 0.216495 0.220353 0.221993 0.227975 0.233480 0.238936 0.239858 0.243146 0.248352 0.251400 0.254033 0.259271 0.262032 0.268870 0.279246 0.282739 0.283074 0.289149 0.293251 0.298393 0.300120 0.304788 0.311494 0.312727 0.313875 0.314055 0.319814 0.325708 0.330486 0.336798 0.340284 0.348179 0.354900 0.359902 0.367396 0.369069 0.381404 0.387946 0.393598 0.395901 0.407220 0.408432 0.421642 0.427402 0.434518 0.439372 0.445300 0.451016 0.456209 0.468900 0.470554 0.477238 0.486373 0.489760 0.497792 0.505882 0.515404 0.521308 0.523181 0.527570 0.532679 0.540768 0.549038 0.559265 0.561425 0.565481 0.570429 0.588226 0.637465 0.645640 0.699258 0.712368 0.750999 0.753562 0.793402 0.837248 0.843752 0.847292 0.864564 0.867291 0.883729 0.901051 0.906140 0.927802 0.941399 0.950835 0.954313 0.958120 0.971048 0.975648 0.977992 0.986073 1.002483 1.003771 1.009019 1.013782 1.018716 1.028732 1.032726 1.052941 1.060056 1.067098 1.086995 1.088244 1.100294 1.105171 1.115422 1.118119 1.124548 1.138853 1.142679 1.149272 1.152639 1.159388 1.166974 1.178204 1.182675 1.184037 1.186539 1.192845 1.200193 1.214070 1.219650 1.238740 1.249840 1.290001 1.337328 1.343509 1.349379 1.400000 1.442365 1.451117 1.488202 1.541112 1.586217 1.696864 22.441212 22.480750 22.500012 22.543389 22.570417 22.571540 22.591765 22.599569 22.613440 22.634279 22.653159 22.657016 22.663164 22.669742 22.683815 22.695138 22.698905 22.700382 22.701763 31.523036 41.573409 29.117794 22.046300 15.958340 15.958317 15.958019 15.957982 15.956194 15.958520 15.957939 15.958933 15.958141 15.958657 15.958666 15.958326 15.957457 15.958562 15.957589 15.957609 15.957814 15.957981 15.957736 2.400068 2.020532 1.380124 1.398505 1.340488 1.348419 1.409397 1.406515 1.409696 1.450033 1.527855 1.470087 1.445345 1.488928 1.443595 1.413390 1.147483 1.254357 1.244843 1.255474 1.250163 1.264878 0.820473 1.152866 0.883738 0.909085 1.142991 1.061238 0.952173 1.139241 1.158878 1.137929 1.100935 1.035032 1.181047 1.229340 1.014804 1.227596 1.531201 1.106714 1.436474 1.251429 1.334237 1.259007 1.261274 1.129087 1.222247 1.259916 1.275195 1.325225 1.204120 1.309811 1.322960 1.341660 1.087737 1.175915 1.036511 1.002476 1.016034 1.581856 1.975913 2.350158 2.079321 1.128256 0.953085 0.995889 1.190020 1.167571 1.133787 0.938082 1.014214 1.068198 1.227178 1.188010 1.099855 1.054963 1.058277 1.138980 1.071098 1.200609 1.197772 1.040496 1.092105 1.090675 1.285304 1.026967 1.247464 1.162140 1.522902 1.278857 1.290509 1.223894 1.128756 1.203280 0.949918 1.295724 1.284952 1.224584 1.213580 1.165757 1.206058 1.100528 1.298035 1.130904 1.161158 1.303799 1.206359 1.306249 1.306884 1.369178 1.549662 1.363000 1.430342 1.566743 1.725588 1.574447 1.712008 1.353190 1.375195 1.562943 1.470067 1.282658 1.311392 1.590253 1.285058 1.692969 1.551829 1.260892 1.178175 1.030211 1.136155 1.351798 1.542915 1.417057 1.512055 1.523917 1.701159 1.725251 1.680763 1.542437 1.537568 1.762932 1.661911 1.617534 1.637834 1.608368 2.135288 1.733191 2.015010 2.250900 2.098876 2.183060 2.467397 2.099212 2.352351 2.306225 2.364203 2.119744 1.605320 2.466510 2.425438 2.651634 2.789700 2.257543 1.902643 2.927034 2.401059 1.723695 1.961616 1.705440 1.092076 1.482311 2.016967 2.112734 1.917142 2.018590 2.059223 1.716420 2.349047 2.236675 2.256985 2.937267 2.871899 2.931707 2.967013 2.349993 2.802201 3.021945 2.881195 2.955086 2.985476 2.970869 3.115677 3.093377 2.390579 3.108724 3.076930 3.104506 2.748556 3.007421 2.943959 3.017082 2.897289 3.068451 3.071038 2.571423 2.596842 2.832645 2.593464 2.588243 2.587103 2.585206 2.660640 2.603403 2.669913 2.692614 2.754129 2.638390 2.586502 2.595003 2.635042 2.563034 2.577829 2.563528 2.571968 2.593130 2.655208 2.676576 2.773743 2.782846 2.663204 2.680195 2.702819 2.767521 2.864912 2.839131 3.026655 2.944468 3.176437 3.073312 2.913205 5.172437 57.408133 57.416046 57.416002 57.416789 57.415852 57.412966 57.413183 57.398092 57.410301 57.404920 57.397281 57.374781 57.382303 57.387900 57.382676 57.377045 57.368026 57.374384 57.376976 80.072737 105.845248 8.701631468196D+02 PT4727.700S 2018-01-29T10:48:22.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13241 0.85928 0.96721 0.84337 1.31843 1.06480 1.03635 0.44241 0.22366 0.35274 1.15930 0.83095 0.82573 0.72852 0.94171 0.94757 1.15777 0.05669 0.08507 0.39528 1.17431 0.81424 0.73006 0.64167 0.81580 0.92099 0.89480 0.11454 0.17126 0.13931 1.17432 0.81424 0.73043 0.65071 0.94729 0.77871 0.90738 0.17695 0.08521 0.14886 1.17427 0.81427 0.72497 0.60832 0.91591 0.87008 0.88179 0.18286 0.07961 0.13466 1.17428 0.81426 0.72567 0.60424 0.88583 0.90242 0.87768 0.11894 0.16370 0.11114 1.17428 0.81428 0.72386 0.61410 0.87916 0.86750 0.91730 0.12529 0.07432 0.21087 1.17429 0.81420 0.72380 0.61316 0.86574 0.88298 0.91286 0.04842 0.14523 0.21282 1.17429 0.81419 0.72375 0.61174 0.86836 0.88224 0.91063 0.05218 0.14921 0.20923 1.17428 0.81419 0.72304 0.61381 0.87032 0.88303 0.90966 0.05361 0.14676 0.19299 1.17429 0.81419 0.72381 0.61214 0.86738 0.88249 0.91138 0.05139 0.14761 0.21157 1.17427 0.81419 0.72248 0.62392 0.84883 0.88914 0.92600 0.04000 0.12033 0.23491 1.17423 0.81412 0.72344 0.64612 0.87295 0.90106 0.91687 0.10843 0.17630 0.20889 1.17429 0.81419 0.72387 0.61135 0.86807 0.88224 0.91075 0.05177 0.14886 0.21048 1.17452 0.81402 0.78983 0.23918 0.88542 0.86617 0.74655 0.03564 0.06441 0.14806 1.17429 0.81420 0.72393 0.61149 0.86769 0.88237 0.91110 0.05139 0.14799 0.21064 1.17429 0.81420 0.72399 0.61102 0.86783 0.88229 0.91090 0.05068 0.14873 0.20840 1.17429 0.81420 0.72432 0.61035 0.86770 0.88243 0.91123 0.04769 0.14665 0.20316 1.17430 0.81422 0.72534 0.60481 0.86646 0.88200 0.91105 0.04080 0.14368 0.19756 1.17429 0.81427 0.72486 0.59910 0.86138 0.88523 0.91336 0.04860 0.14374 0.19532 1.17423 0.81433 0.72652 0.67237 0.89295 0.90524 0.92036 0.17208 0.19920 0.23315 0.50269 0.23881 0.51361 0.27723 0.51155 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H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13251 0.85922 0.96968 0.86736 1.31017 1.03179 1.03790 0.46052 0.23060 0.39027 1.15921 0.83108 0.81970 0.70017 0.95530 0.95147 1.16822 0.05977 0.06780 0.41099 1.17430 0.81424 0.73092 0.63788 0.80674 0.91680 0.91665 0.07018 0.15779 0.16911 1.17431 0.81425 0.73124 0.64641 0.94507 0.77931 0.91403 0.14541 0.07393 0.17615 1.17429 0.81427 0.72452 0.61734 0.90013 0.86769 0.89123 0.14008 0.08650 0.16000 1.17430 0.81426 0.72491 0.61501 0.86735 0.89806 0.89116 0.07300 0.15533 0.15614 1.17430 0.81428 0.72355 0.62205 0.87522 0.86141 0.91699 0.13339 0.07589 0.20645 1.17431 0.81421 0.72343 0.61974 0.85779 0.88084 0.91330 0.04706 0.14492 0.20907 1.17431 0.81421 0.72329 0.61927 0.86020 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0.50684 0.22542 0.51327 0.28304 0.51272 0.27818 0.51916 0.24209 0.51211 0.27637 0.51321 0.28456 0.51326 0.28656 0.51214 0.28312 0.51282 0.29630 0.51502 0.26282 0.51362 0.29048 0.51373 0.29017 0.51398 0.29400 0.51393 0.29460 0.51393 0.30087 0.51406 0.30077 0.51381 0.29261 0.51390 0.29168 0.51216 0.27079 0.51179 0.26688 0.51006 0.26310 0.51060 0.26529 0.51395 0.29301 0.51392 0.29359 0.51383 0.29353 0.51388 0.29274 0.51380 0.29495 0.51383 0.29449 0.51366 0.29680 0.51364 0.29731 0.51355 0.29903 0.51354 0.29919 0.51419 0.29099 0.51417 0.29110 0.51096 0.27955 0.51096 0.27955 0.51144 0.27381 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 55 56 57 58 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.290014 -0.123686 -0.394599 -0.400105 -0.376048 -0.369520 -0.403539 -0.384679 -0.386188 -0.372676 -0.385214 -0.384510 -0.537778 -0.386538 0.235875 -0.384070 -0.382489 -0.372322 -0.353586 -0.356573 -0.696956 0.267735 0.203688 0.209093 0.238752 0.211522 0.202231 0.200188 0.204739 0.190884 0.222165 0.195908 0.196107 0.192016 0.191464 0.185198 0.185168 0.193576 0.194427 0.217048 0.221330 0.226840 0.224109 0.193036 0.192486 0.192642 0.193375 0.191256 0.191682 0.189535 0.189053 0.187415 0.187263 0.194826 0.194726 0.209489 0.209490 0.214747 0.00000 -6.79710097e-01 1.46215780e+00 2.05020319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7277 3.7164 0.5211 4.1314 -113.3240 -141.0177 -131.5428 -18.9349 -2.9439 -0.9231 15.3041 -12.3895 -2.9146 -18.9349 -2.9439 -0.9231 -377.6034 7.6946 -0.1612 -9.8065 70.3915 13.0601 -30.9487 -2.8398 1.3311 -3.4031 -34069.8533 -880.7452 -333.5540 -456.0480 -114.1344 -66.8858 -15.4396 5.5941 -1.0200 -6176.2547 -5881.9516 -193.7713 -33.0550 -10.4723 5.8961 0 -875.0109779 4.131E-9 1.887E-5 11.3782538,-9.2113126,-2.1669412,-14.0776162,-2.1887121,-0.6862673 C01 [X(C19H37N1O1)] -0.6797101 1.4621578 0.2050203 @ 0.000017601 0.000062561 0.000016820 0.000094624 -0.000055882 0.000045380 -0.000056115 0.000052389 -0.000018096 -0.000005520 0.000009892 -0.000005357 -0.000016171 0.000052256 0.000014236 -0.000048539 -0.000027032 0.000001474 0.000072352 -0.000033468 0.000000227 0.000001844 0.000005918 -0.000003961 -0.000004117 -0.000006925 -0.000000747 -0.000016158 -0.000003589 -0.000010842 0.000001743 0.000007654 -0.000002135 0.000030700 0.000039493 0.000030138 -0.000044924 -0.000040418 -0.000006755 -0.000002078 -0.000008472 -0.000000529 -0.000060541 -0.000032985 -0.000048077 0.000003799 0.000007657 -0.000001176 -0.000004313 -0.000009610 0.000000524 0.000006937 0.000002273 -0.000001158 -0.000000001 -0.000011475 -0.000000521 0.000005853 0.000012362 0.000005466 -0.000011326 -0.000005332 0.000005829 0.000014740 -0.000014985 -0.000012939 0.000000951 -0.000008404 -0.000012388 -0.000012858 -0.000010060 -0.000002788 0.000004701 0.000001401 0.000002159 -0.000005042 0.000006930 -0.000008801 0.000012934 0.000000261 -0.000006976 0.000006898 0.000009220 0.000011474 0.000004800 0.000030550 0.000014731 -0.000005401 0.000002310 -0.000003413 -0.000017022 0.000021082 0.000011278 -0.000002036 -0.000002367 -0.000013389 -0.000001295 0.000005291 -0.000000264 0.000002278 -0.000002354 0.000011519 -0.000000315 -0.000005090 -0.000002619 -0.000002784 -0.000009180 -0.000002174 0.000005661 0.000000470 0.000015791 -0.000002076 -0.000001298 -0.000011030 0.000000913 0.000004341 0.000001490 0.000007257 -0.000005548 -0.000015402 -0.000013503 -0.000013193 -0.000023178 0.000026615 0.000008635 0.000000427 -0.000004087 0.000001853 0.000011030 0.000001811 -0.000001957 0.000011620 -0.000000240 -0.000005185 -0.000001850 -0.000003893 -0.000001179 -0.000011106 0.000001701 0.000003853 0.000002241 0.000000039 -0.000006861 -0.000001517 0.000002108 -0.000000860 0.000011908 0.000001050 0.000003632 0.000003266 -0.000003097 0.000000451 -0.000012116 0.000002339 -0.000000886 0.000013235 0.000001238 -0.000007895 -0.000001762 -0.000001036 -0.000000809 0.000000276 -0.000000746 -0.000003920 -0.000011603 0.000006038 -0.000012390 -0.000006515 0.000004582 -0.000010802 0.000014323 0.000001133 0.000007673 0.000004322 258.20939999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,9,8,10,7,12,5,6,13,3,4,15,2,1/E:(14,15)(17,18)/CRV:19.3,21.1/rA:58O1NCCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s8;s9;s10;s12;s11;s1s2s13;s14;s16;s17;s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246816 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C19H37NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,9,8,10,7,12,5,6,13,3,4,15,2,1/E:(14,15)(17,18)/CRV:19.3,21.1/rA:58O1NCCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s8;s9;s10;s12;s11;s1s2s13;s14;s16;s17;s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3046.inp" -scrdir="/scratch/" chk=000246816-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 000246816 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000114 0.000024 0.074327 0.022584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.966339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.4173085669 284 652 284 83 83 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 58 58 58 1.00e+00 60 F C19H37NO 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 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,20,19,18,17,16,14,11,9,8,10,7,12,5,6,13,3,4,15,2,1/E:(14,15)(17,18)/CRV:19.3,21.1/rA:58O1NCCCCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s8;s9;s10;s12;s11;s1s2s13;s14;s16;s17;s18;s19;s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6538929 0.0393878 0.0388168 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= 20100 NPrTT= 98455 LenC2= 12819 LenP2D= 39171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.12D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 247 248 248 249 249 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -874.416148161775 -874.450664801194 -0.034516639420 -874.794139300553 -0.343474499358 -873.405537066672 1.388602233881 -874.873816068666 -1.468279001994 -875.008520026961 -0.134703958295 -875.010237932785 -0.001717905823 -875.011042180671 -0.000804247886 -875.011070162420 -0.000027981749 -875.010947721686 0.000122440734 -875.010947103362 0.000000618324 -875.010948106708 -0.000001003346 -875.010948197724 -0.000000091016 -875.010948227061 -0.000000029337 -875.010948228691 -0.000000001629 -875.010948228788 -0.000000000097 -875.010948228824 -0.000000000036 -875.010948229 17 8.701632226842e+02 -5.068731582230e+03 1.805140102750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769631. IVT= 264526 IEndB= 264526 NGot= 939524096 MDV= 120328886 LenX= 120328886 LenY= 120247789 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= 40470 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830522070. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.08D+02 5.71D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.35D+01 2.17D+00. 174 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 6.60D-02 2.21D-02. 172 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.30D-05 3.65D-04. 61 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.39D-09 2.65D-06. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.44D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 758 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.538 6.451 193.685 0.908 -3.226 167.979 342.456 19.246 345.572 -5.698 -9.053 298.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4226S 2018-01-29T11:06:16.000+01:00 -18.71513 -14.02024 -9.98505 -9.93661 -9.92057 -9.90295 -9.89987 -9.89947 -9.89618 -9.88332 -9.88236 -9.88047 -9.88034 -9.88030 -9.88025 -9.88015 -9.88000 -9.87982 -9.87979 -9.87970 -9.87547 -0.92923 -0.84689 -0.72864 -0.72565 -0.71932 -0.70662 -0.69311 -0.68496 -0.66266 -0.63604 -0.61363 -0.59470 -0.57344 -0.55973 -0.53554 -0.52096 -0.50861 -0.50778 -0.50241 -0.50062 -0.48042 -0.43827 -0.42593 -0.42110 -0.42008 -0.40988 -0.40113 -0.39990 -0.38951 -0.37833 -0.37630 -0.37362 -0.36960 -0.36752 -0.35550 -0.35197 -0.34731 -0.34423 -0.33618 -0.32524 -0.32385 -0.31518 -0.31116 -0.30831 -0.30592 -0.29869 -0.29196 -0.28803 -0.28598 -0.28237 -0.28093 -0.27862 -0.27337 -0.27256 -0.27229 -0.27003 -0.26756 -0.26590 -0.26572 -0.24433 -0.19186 -0.18709 -0.00973 0.07840 0.08545 0.08927 0.09029 0.09126 0.09287 0.09394 0.09860 0.09956 0.10878 0.11223 0.11360 0.11814 0.12648 0.13037 0.13476 0.14101 0.14452 0.14870 0.15109 0.15338 0.15582 0.15971 0.16264 0.16506 0.16611 0.17006 0.17555 0.17800 0.18094 0.18201 0.18330 0.18925 0.19079 0.19430 0.19590 0.19854 0.19951 0.20081 0.20415 0.20567 0.20746 0.21359 0.21649 0.22035 0.22199 0.22797 0.23348 0.23894 0.23986 0.24315 0.24835 0.25140 0.25403 0.25927 0.26203 0.26887 0.27925 0.28274 0.28307 0.28915 0.29325 0.29839 0.30012 0.30479 0.31149 0.31273 0.31387 0.31405 0.31981 0.32571 0.33049 0.33680 0.34028 0.34818 0.35490 0.35990 0.36739 0.36907 0.38140 0.38794 0.39360 0.39590 0.40722 0.40843 0.42164 0.42740 0.43452 0.43937 0.44530 0.45101 0.45621 0.46890 0.47055 0.47724 0.48637 0.48976 0.49779 0.50588 0.51540 0.52131 0.52318 0.52757 0.53268 0.54077 0.54904 0.55926 0.56143 0.56548 0.57043 0.58822 0.63746 0.64564 0.69926 0.71236 0.75101 0.75356 0.79341 0.83725 0.84376 0.84730 0.86457 0.86729 0.88373 0.90105 0.90614 0.92780 0.94140 0.95083 0.95431 0.95812 0.97105 0.97565 0.97799 0.98607 1.00248 1.00377 1.00902 1.01378 1.01872 1.02873 1.03273 1.05294 1.06006 1.06710 1.08699 1.08824 1.10029 1.10517 1.11542 1.11812 1.12455 1.13885 1.14268 1.14927 1.15264 1.15939 1.16697 1.17820 1.18268 1.18404 1.18654 1.19284 1.20019 1.21407 1.21965 1.23874 1.24984 1.29000 1.33733 1.34351 1.34938 1.40000 1.44236 1.45112 1.48820 1.54111 1.58622 1.69686 22.44121 22.48075 22.50001 22.54339 22.57042 22.57154 22.59177 22.59957 22.61344 22.63428 22.65316 22.65702 22.66316 22.66974 22.68382 22.69514 22.69891 22.70038 22.70177 31.52304 41.57341 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 55 56 57 58 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289999 -0.123620 -0.394620 -0.400153 -0.376066 -0.369544 -0.403501 -0.384662 -0.386184 -0.372679 -0.385208 -0.384497 -0.537771 -0.386533 0.235820 -0.384069 -0.382484 -0.372319 -0.353580 -0.356575 -0.696955 0.267739 0.203686 0.209100 0.238772 0.211531 0.202235 0.200193 0.204741 0.190873 0.222163 0.195904 0.196102 0.192013 0.191461 0.185196 0.185166 0.193575 0.194423 0.217047 0.221328 0.226840 0.224111 0.193035 0.192483 0.192641 0.193371 0.191253 0.191682 0.189532 0.189053 0.187415 0.187259 0.194825 0.194727 0.209488 0.209491 0.214748 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 O N C C C C C C C C C C C C C C C C C C C -0.289999 -0.123620 0.076805 0.047719 0.037699 0.035390 0.009534 0.007344 -0.002710 -0.002317 0.002790 0.053877 -0.086820 -0.001015 0.235820 0.001944 0.000451 0.006265 0.021094 0.032977 -0.063228 0.00000 6.80780963e-01 1.46618237e+00 -1.69627688e-01 2.92537866e+02 6.45086707e+00 1.93684750e+02 9.08081064e-01 -3.22647785e+00 1.67979379e+02 -11.5170 -0.0023 0.0007 0.0021 2.7114 6.0332 10.0508 19.8115 24.9911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1123 19.7373 24.8293 36.2281 43.8697 48.8400 57.0334 61.6654 76.6780 87.0805 96.8245 105.6802 118.3769 121.4674 131.7726 146.1071 151.8156 151.9723 160.2771 195.9656 228.1682 241.8195 247.7024 262.8845 314.3565 349.2475 357.2315 386.5149 405.7608 422.1601 436.3773 477.8590 485.9518 505.6822 527.7390 557.8246 612.1245 718.8056 720.0024 722.8882 730.0363 745.6243 752.0784 772.6148 800.3129 810.3641 831.0504 847.4378 852.2145 888.5774 893.0847 898.5557 936.2748 945.7886 947.4872 979.1832 985.8816 991.9497 1003.3189 1014.8099 1029.8028 1030.4915 1040.5985 1048.2697 1067.6366 1072.8798 1080.5501 1082.3592 1083.8791 1087.3708 1092.0367 1101.1690 1121.6842 1125.1429 1132.9688 1152.8806 1180.4584 1195.1826 1198.2655 1212.2667 1221.1877 1228.4478 1241.9669 1244.7739 1250.7089 1255.6159 1265.6906 1271.4286 1275.5211 1277.1257 1281.4933 1282.1010 1287.9123 1292.0136 1294.4616 1296.3106 1296.9459 1316.8771 1326.8061 1335.8122 1336.1411 1342.6198 1345.5344 1349.5296 1354.5144 1355.5236 1357.2625 1358.0332 1358.9389 1390.2885 1414.5642 1445.0705 1452.4156 1458.1991 1459.1743 1460.7627 1460.8196 1462.1412 1463.8906 1465.2269 1465.9317 1469.7131 1470.7588 1474.5947 1476.6800 1478.8579 1479.5918 1483.6753 1487.2422 1489.6529 1579.2668 2942.5587 2943.5150 2947.2321 2948.0590 2949.1289 2950.1157 2951.4403 2951.6776 2955.2102 2957.1809 2959.5370 2963.3286 2967.5668 2967.9315 2971.0633 2979.6736 2981.5268 2982.8981 2984.4660 2987.5928 2989.0498 2995.8500 2999.5033 3004.8449 3006.2859 3015.8386 3025.7811 3034.5185 3036.5843 3041.2838 3045.4656 3054.9072 3063.2853 3067.4154 3069.4288 3086.1752 3098.1000 3.9482 4.0925 3.6777 1.9360 3.1012 2.7116 1.9306 4.2072 2.7700 1.8918 3.4546 2.3916 2.5695 2.7691 2.2180 1.9225 2.1221 3.3216 2.0139 2.7779 1.1320 3.0943 2.9063 2.5489 2.8599 3.6747 4.1130 1.7557 3.4695 3.1676 2.8884 2.8878 3.1593 2.2881 2.6173 3.0183 2.9377 1.0608 1.0646 1.0781 1.1037 1.1572 4.1420 1.1946 1.4985 1.2450 2.8042 1.4716 1.2809 1.8899 2.4874 1.3151 2.9521 1.2567 1.3385 5.1230 4.4454 1.1845 3.1526 3.3012 1.5937 1.6820 2.4702 2.6506 2.8223 2.6934 2.0127 2.2074 2.2765 1.5590 2.2426 1.3832 2.5018 2.5435 2.1031 1.3050 1.9147 1.3093 1.6088 1.4692 1.4618 1.4234 2.3528 1.3550 1.3764 1.2863 1.2718 1.2612 1.2615 1.0272 1.0599 1.1680 1.0530 1.1360 1.0973 1.2553 1.1837 1.3782 1.2717 1.4457 1.3584 1.4829 1.4896 1.4969 1.7231 1.6240 1.3694 1.6445 1.6150 1.2181 2.7609 1.1049 1.0920 1.0757 1.0746 1.0825 1.0783 1.0717 1.0666 1.0936 1.0801 1.0832 1.0838 1.0841 1.0424 1.0943 1.0943 1.0925 1.0951 1.0953 7.6501 1.0713 1.0589 1.0586 1.0587 1.0591 1.0594 1.0697 1.0596 1.0595 1.0593 1.0590 1.0584 1.0638 1.0581 1.0372 1.0960 1.0967 1.0607 1.0980 1.0611 1.0997 1.1015 1.0609 1.1009 1.1011 1.1046 1.1050 1.1049 1.0962 1.1045 1.1027 1.1032 1.1035 1.1006 1.0993 1.0930 1.0901 0.0002 0.0009 0.0013 0.0015 0.0035 0.0038 0.0037 0.0094 0.0096 0.0085 0.0191 0.0157 0.0212 0.0241 0.0227 0.0242 0.0288 0.0452 0.0305 0.0629 0.0347 0.1066 0.1051 0.1038 0.1665 0.2641 0.3093 0.1545 0.3366 0.3326 0.3241 0.3885 0.4396 0.3447 0.4295 0.5534 0.6485 0.3229 0.3252 0.3319 0.3466 0.3791 1.3803 0.4201 0.5655 0.4817 1.1411 0.6227 0.5481 0.8792 1.1689 0.6256 1.5247 0.6623 0.7080 2.8940 2.5457 0.6867 1.8698 2.0030 0.9958 1.0524 1.5760 1.7161 1.8954 1.8266 1.3846 1.5236 1.5757 1.0861 1.5757 0.9882 1.8545 1.8971 1.5905 1.0219 1.5720 1.1019 1.3610 1.2721 1.2844 1.2656 2.1382 1.2370 1.2685 1.1948 1.2004 1.2012 1.2093 0.9871 1.0255 1.1312 1.0291 1.1173 1.0833 1.2428 1.1731 1.4082 1.3190 1.5200 1.4288 1.5750 1.5889 1.6063 1.8627 1.7581 1.4863 1.7869 1.7572 1.3872 3.2549 1.3594 1.3572 1.3476 1.3481 1.3609 1.3557 1.3499 1.3466 1.3833 1.3676 1.3786 1.3813 1.3888 1.3393 1.4101 1.4115 1.4169 1.4272 1.4320 11.2415 5.4653 5.4056 5.4176 5.4212 5.4270 5.4321 5.4899 5.4391 5.4518 5.4581 5.4652 5.4761 5.5197 5.4913 5.3943 5.7333 5.7442 5.5607 5.7622 5.5804 5.7888 5.8246 5.6236 5.8564 5.8633 5.9195 5.9607 5.9943 5.9553 6.0189 6.0260 6.0660 6.1010 6.1015 6.1021 6.1334 6.1649 0.0059 0.3419 0.0377 0.5886 0.0235 0.5498 0.1041 0.7597 0.7751 0.1783 0.3557 0.4483 0.3501 0.2341 0.3632 0.5858 0.0663 0.1209 0.4699 2.5808 0.0033 0.9402 0.9974 3.3352 1.1106 10.1576 0.9765 2.6736 1.5508 1.7840 0.4485 0.3872 1.0986 0.3004 4.6415 5.7111 1.8126 19.1802 4.4179 5.5807 0.2240 2.6999 0.3189 0.0147 0.0719 2.3162 1.0537 18.6212 0.4994 4.7114 5.2233 1.8289 1.3620 0.7951 6.1468 1.5364 8.2235 0.9072 30.2185 6.8972 0.0782 0.1660 0.7596 1.7410 0.1499 6.5933 0.2240 1.7920 0.2983 4.1367 12.3515 0.0151 2.8601 3.7719 31.6207 1.9456 0.2034 5.4552 0.4159 100.7914 0.4909 31.7200 24.4809 0.5036 28.9423 10.4687 0.1201 4.1624 20.5260 1.4333 0.2743 0.5345 0.2065 0.1984 0.0574 4.1680 1.9624 2.2337 0.3874 0.1343 1.6254 9.0346 2.4166 2.0606 0.5089 0.7976 6.0940 0.3841 0.0423 11.2324 131.6301 19.8649 9.1191 0.2871 0.2684 8.2862 5.0444 0.3002 0.2692 18.3423 0.4181 4.8099 4.1493 1.9017 12.1180 4.3551 5.5358 3.7467 5.7690 38.1055 257.9048 32.1005 10.6664 1.1960 1.0552 0.2572 0.5627 63.5895 1.2467 2.3991 23.6069 2.1486 173.0639 42.2895 185.6941 33.9920 0.9662 1.2221 31.2618 1.8320 31.7700 1.2172 1.2910 27.4647 7.9402 3.6642 0.3135 11.1536 1.0078 59.3042 292.4415 37.8911 84.2009 82.5896 99.4749 56.5100 7.9773 21.4613 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.03 0.01 -0.01 0.03 0.01 0.00 0.13 0.02 -0.02 0.00 -0.05 0.04 0.16 -0.04 0.02 0.03 -0.04 0.03 0.13 0.00 -0.02 -0.15 0.00 -0.02 -0.16 0.01 -0.02 -0.15 0.01 -0.01 -0.14 0.00 -0.01 -0.10 0.01 -0.02 -0.09 0.00 0.00 -0.10 0.01 -0.01 -0.01 0.01 0.00 -0.07 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 0.01 0.09 0.01 0.01 0.13 0.00 0.02 0.20 0.01 0.00 0.14 0.07 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