Gaussian 09 GINC-KIMIK2023 CBGUSER 000191461 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,22,21,19,18,13,15,12,16,17,9,14,20,7,8,6,5,11,10,23,1,2,3,4/CRV:9.3,12.3,19.3,20.3,22.1,24.1/rA:58OO1OO1CCCCCC3CCCC3CC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6s8;s1s5;s9;s12;s11;s13;s14;s15;s16;s18;s17;s19;s21;s3s4s20;s22;s5;s6;s7;s7;s9;s9;s8;s8;s11;s12;s12;s13;s13;s14;s15;s15;s1;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8023.inp" -scrdir="/scratch/" chk=000191461.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 000191461 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 11 41 10 23 58 23 6 7 11 25 9 10 26 8 27 28 10 31 32 12 29 30 14 33 13 34 35 15 36 37 16 38 17 39 40 18 42 20 43 44 19 45 46 21 47 48 23 49 50 22 51 52 24 53 54 55 56 57 1.4472 0.9762 1.2066 1.3816 0.9928 1.2074 1.5494 1.5476 1.5429 1.1158 1.5319 1.529 1.1235 1.5317 1.1005 1.1096 1.5174 1.1058 1.1052 1.5346 1.1077 1.1079 1.5045 1.1157 1.5333 1.1064 1.1134 1.535 1.107 1.1076 1.3353 1.0902 1.5329 1.1082 1.1073 1.4988 1.0924 1.5327 1.1086 1.1101 1.5357 1.1097 1.1123 1.5342 1.1073 1.108 1.4971 1.1131 1.1134 1.5349 1.1072 1.107 1.5269 1.1077 1.1077 1.096 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 23 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 27 7 7 7 10 10 31 6 6 6 12 12 29 2 2 6 1 1 1 5 5 14 9 9 9 13 13 34 12 12 12 15 15 36 11 11 16 13 13 13 17 17 39 14 14 18 15 15 15 20 20 43 16 16 16 19 19 45 18 18 18 21 21 47 17 17 17 23 23 49 19 19 19 22 22 51 21 21 21 24 24 53 3 3 4 22 22 22 55 55 56 1 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 41 58 7 11 25 11 25 25 9 10 26 10 26 26 8 27 28 27 28 28 10 31 32 31 32 32 12 29 30 29 30 30 6 8 8 5 14 33 14 33 33 13 34 35 34 35 35 15 36 37 36 37 37 16 38 38 17 39 40 39 40 40 18 42 42 20 43 44 43 44 44 19 45 46 45 46 46 21 47 48 47 48 48 23 49 50 49 50 50 22 51 52 51 52 52 24 53 54 53 54 54 4 20 20 55 56 57 56 57 57 110.2871 112.8319 105.8254 111.5466 109.832 112.7819 109.126 107.7039 112.9151 105.1951 108.8652 112.9757 109.7564 106.8363 106.4241 111.4001 109.6792 112.1968 110.419 106.7495 106.1288 112.2634 112.3906 109.8979 110.7898 105.4399 111.8788 109.3147 110.0149 109.7328 109.7729 105.9522 125.7491 124.2827 109.9596 105.5383 109.7141 106.6623 112.0876 110.4122 112.0742 111.436 110.0867 109.321 110.1694 110.1789 105.4772 111.1471 110.0542 109.8612 109.9532 109.7903 105.9016 123.2295 114.1434 122.6254 111.1685 109.6712 109.8236 110.1454 110.1338 105.7569 123.2862 121.8164 114.8916 111.189 110.1916 110.3455 109.8079 109.7131 105.4368 112.7114 111.1208 108.5387 109.6392 109.357 105.1803 112.0795 110.0625 109.1153 110.0071 109.7376 105.6319 111.2401 110.9393 110.7522 110.0966 108.7872 104.8187 111.5217 109.9047 109.9416 109.9035 109.8554 105.5426 111.6697 109.913 109.9244 109.6729 109.676 105.8168 119.2267 109.3976 131.3723 111.1747 111.6658 111.6566 107.3691 107.3647 107.374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 58 58 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 26 26 26 5 5 9 9 26 26 5 5 5 27 27 27 28 28 28 7 7 31 31 32 32 6 6 6 29 29 29 30 30 30 1 1 5 5 33 33 9 9 9 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 11 11 38 38 13 13 13 39 39 39 40 40 40 14 14 14 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 17 17 49 49 50 50 19 19 19 51 51 51 52 52 52 21 21 21 53 53 53 54 54 54 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 11 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 5 14 33 4 20 9 10 26 9 10 26 9 10 26 8 27 28 8 27 28 8 27 28 1 14 33 1 14 33 1 14 33 12 29 30 12 29 30 12 29 30 2 8 2 8 2 8 10 31 32 10 31 32 10 31 32 2 6 2 6 2 6 13 34 35 13 34 35 13 34 35 16 38 16 38 16 38 15 36 37 15 36 37 15 36 37 17 39 40 17 39 40 17 39 40 18 42 18 42 20 43 44 20 43 44 20 43 44 19 45 46 19 45 46 23 49 50 23 49 50 23 49 50 21 47 48 21 47 48 21 47 48 22 51 52 22 51 52 22 51 52 3 4 3 4 3 4 24 53 54 24 53 54 24 53 54 55 56 57 55 56 57 55 56 57 171.3611 50.4158 -71.1816 -0.2015 179.201 -145.3631 -21.7247 92.4786 91.6368 -144.7247 -30.5214 -27.7013 95.9372 -149.8595 26.1439 148.7288 -93.3092 148.3572 -89.0579 28.9042 -91.9897 30.5952 148.5572 63.9161 -176.6983 -50.9828 -55.0203 64.3654 -169.9192 -175.4914 -56.1058 69.6097 -171.2791 -49.5245 66.4272 69.4914 -168.754 -52.8022 -49.6224 72.1322 -171.916 -171.462 9.5698 -47.8621 133.1697 72.9275 -106.0407 -20.1093 99.9711 -141.3575 -142.1908 -22.1104 96.561 98.8609 -141.0588 -22.3873 -172.4736 6.5129 65.9189 -115.0945 -50.202 128.7845 -178.7072 58.7463 -56.6774 59.7789 -62.7677 -178.1913 -56.2753 -178.8219 65.7545 -143.1727 37.2815 99.9224 -79.6235 -24.8792 155.575 178.8613 -59.0852 57.1451 -58.6397 63.4138 179.6441 57.3286 179.3821 -64.3876 179.6033 -58.3475 57.4647 57.4911 179.5404 -64.6474 -58.6392 63.4101 179.2222 -178.5158 0.5668 0.9921 -179.9253 179.2658 57.2738 -58.7565 57.4923 -64.4997 179.47 -58.7757 179.2322 63.2019 -145.041 -21.5186 93.6712 35.8183 159.3408 -85.4694 175.6489 -61.4329 54.5329 -62.1365 60.7817 176.7475 53.3046 176.2228 -67.8114 67.752 -55.0139 -170.4926 -56.5886 -179.3545 65.1667 -171.4268 65.8073 -49.6715 -179.751 -57.6109 58.1444 -56.9537 65.1863 -179.0584 58.8507 -179.0092 -63.2539 159.8913 -20.8036 36.4905 -144.2044 -77.8485 101.4566 -179.9136 -57.9607 58.1216 57.9457 179.8986 -64.0192 -57.7593 64.1936 -179.7241 179.9858 -60.1225 60.106 57.8947 177.7864 -61.9851 -57.9064 61.9853 -177.7862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 343 348 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= 22578 NPrTT= 112234 LenC2= 16073 LenP2D= 47874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.18D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 343 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00149 0.00252 0.00285 0.00300 0.00306 0.00315 0.00318 0.00329 0.00333 0.00336 0.00399 0.00413 0.00416 0.00519 0.00530 0.00842 0.01545 0.01646 0.01705 0.01967 0.02219 0.02963 0.03404 0.03439 0.03449 0.03458 0.03481 0.03488 0.03501 0.03519 0.03600 0.03746 0.04006 0.04044 0.04166 0.04376 0.04562 0.04648 0.04762 0.04772 0.04785 0.04788 0.04805 0.04812 0.04825 0.04842 0.04944 0.05197 0.05378 0.05417 0.05484 0.05504 0.05559 0.05653 0.06028 0.06631 0.06933 0.07339 0.08226 0.08270 0.08328 0.08372 0.08376 0.08392 0.08395 0.08489 0.08509 0.08628 0.09485 0.09732 0.10657 0.12090 0.12162 0.12229 0.12244 0.12249 0.12254 0.12290 0.12349 0.12549 0.12959 0.13332 0.15394 0.15655 0.15964 0.15999 0.16001 0.16005 0.16026 0.16200 0.17952 0.18984 0.20251 0.21352 0.21771 0.21812 0.21901 0.21910 0.21916 0.21950 0.21980 0.22055 0.22098 0.22278 0.22576 0.23273 0.25050 0.25428 0.25809 0.26161 0.26733 0.28289 0.28601 0.28794 0.28919 0.28965 0.29012 0.29068 0.29145 0.29200 0.29466 0.29709 0.29942 0.30647 0.31335 0.31588 0.32008 0.32024 0.32183 0.32255 0.32302 0.32345 0.32589 0.32618 0.32663 0.32712 0.32741 0.32746 0.32804 0.32814 0.32845 0.32847 0.32851 0.32861 0.32883 0.32892 0.32903 0.32923 0.32966 0.32992 0.33093 0.33100 0.33356 0.33571 0.33675 0.34132 0.34147 0.34237 0.34512 0.34862 0.38573 0.48778 0.48990 0.52015 0.58761 0.87199 1.01239 RFO step: Lambda=-5.39980860D-09. 1 2 0.00086979 0.00000029 0.00000014 0.00000001 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 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 2.81450 1.87137 2.37493 2.65974 1.88208 2.36272 2.94361 2.94456 2.91709 2.09861 2.92279 2.90777 2.10415 2.92163 2.08511 2.08792 2.90583 2.09609 2.08625 2.92144 2.09859 2.09648 2.85653 2.10300 2.91831 2.09878 2.08993 2.91953 2.09924 2.09770 2.56848 2.07878 2.91813 2.09757 2.09854 2.86045 2.08606 2.91062 2.09204 2.09189 2.93636 2.09363 2.09913 2.91928 2.09790 2.09548 2.86395 2.09312 2.09465 2.92143 2.09605 2.09834 2.91784 2.09603 2.09646 2.08906 2.09114 2.09086 1.88631 1.90165 1.81797 1.97060 1.89992 1.99952 1.90689 1.86714 2.02709 1.81232 1.85921 1.99637 1.89883 1.85825 1.81892 1.96442 1.89831 1.96308 1.93022 1.88799 1.83503 1.94696 2.00696 1.87385 1.93612 1.86189 1.98594 1.89763 1.90771 1.90082 1.90792 1.85960 2.19920 2.17652 1.90714 1.84823 1.92551 1.90171 1.98967 1.89705 1.89966 1.96874 1.90191 1.89863 1.90915 1.91790 1.86455 1.97178 1.91327 1.90690 1.90752 1.90554 1.85518 2.16099 2.02661 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0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00075 -0.00077 -0.00077 -0.00004 0.00001 -0.00008 -0.00005 -0.00003 -0.00009 -0.00006 -0.00004 -0.00012 -0.00009 -0.00007 -0.00010 -0.00004 -0.00007 -0.00009 -0.00003 -0.00006 -0.00007 -0.00001 -0.00004 -0.00006 0.00000 0.00001 -0.00006 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00015 0.00015 0.00016 0.00011 0.00011 0.00012 0.00009 0.00009 0.00010 0.00020 0.00019 0.00025 0.00024 0.00024 0.00023 0.00020 0.00023 0.00024 0.00013 0.00016 0.00016 0.00014 0.00018 0.00018 -0.00026 -0.00025 -0.00030 -0.00029 -0.00029 -0.00028 0.00007 0.00007 0.00005 0.00007 0.00007 0.00006 0.00004 0.00004 0.00003 0.00039 0.00046 0.00035 0.00042 0.00035 0.00043 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 0.00008 0.00002 0.00000 -0.00006 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00013 -0.00012 -0.00012 0.00049 0.00049 0.00049 0.00055 0.00054 0.00054 -0.00021 -0.00021 -0.00024 -0.00023 -0.00023 -0.00025 -0.00022 -0.00022 -0.00025 0.00024 0.00019 0.00019 0.00022 0.00018 0.00017 0.00024 0.00020 0.00020 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00005 -0.00018 -0.00013 -0.00017 -0.00012 -0.00019 -0.00013 0.00017 0.00016 0.00017 0.00016 0.00015 0.00016 0.00016 0.00015 0.00017 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 2.81445 1.87136 2.37495 2.65974 1.88209 2.36273 2.94362 2.94457 2.91714 2.09860 2.92279 2.90771 2.10417 2.92164 2.08510 2.08792 2.90585 2.09607 2.08625 2.92143 2.09858 2.09648 2.85653 2.10300 2.91831 2.09878 2.08994 2.91953 2.09924 2.09770 2.56849 2.07878 2.91813 2.09757 2.09854 2.86044 2.08605 2.91063 2.09203 2.09189 2.93636 2.09363 2.09913 2.91928 2.09790 2.09547 2.86392 2.09313 2.09465 2.92143 2.09605 2.09834 2.91784 2.09603 2.09646 2.08906 2.09113 2.09086 1.88634 1.90163 1.81796 1.97061 1.89991 1.99953 1.90687 1.86717 2.02712 1.81233 1.85917 1.99637 1.89880 1.85828 1.81896 1.96446 1.89825 1.96310 1.93020 1.88799 1.83504 1.94699 2.00693 1.87386 1.93610 1.86188 1.98592 1.89762 1.90769 1.90083 1.90792 1.85962 2.19922 2.17648 1.90716 1.84824 1.92556 1.90165 1.98966 1.89705 1.89967 1.96872 1.90192 1.89863 1.90915 1.91790 1.86456 1.97179 1.91327 1.90690 1.90752 1.90553 1.85518 2.16097 2.02665 2.09546 1.97113 1.90281 1.90538 1.91364 1.91242 1.85480 2.19345 2.07020 2.01944 1.95725 1.91644 1.91905 1.90926 1.90891 1.84982 1.97834 1.91564 1.89910 1.91670 1.88854 1.86160 1.98616 1.90590 1.89758 1.90804 1.90620 1.85543 1.97863 1.94072 1.93649 1.88280 1.87870 1.83988 1.97221 1.91121 1.90754 1.90808 1.90761 1.85340 1.97105 1.90561 1.90495 1.91271 1.91191 1.85391 2.12146 1.93671 2.22502 1.94697 1.93649 1.93746 1.88101 1.88126 1.87784 2.98973 0.82880 -1.25571 -0.00090 3.13796 -2.76117 -0.55365 1.40443 1.34218 -2.73348 -0.77541 -0.72855 1.47898 -2.84613 0.64733 2.77945 -1.41192 2.80857 -1.34250 0.74932 -1.38043 0.75168 2.84350 0.99456 3.11473 -1.04629 -1.08281 1.03736 -3.12365 3.08424 -1.07878 1.04339 -2.84642 -0.72485 1.29864 1.32491 -2.83671 -0.81322 -0.75007 1.37151 -2.88819 -2.85539 0.25987 -0.62862 2.48664 1.46908 -1.69884 -0.48113 1.54449 -2.61573 -2.61414 -0.58852 1.53445 1.55604 -2.70153 -0.57856 -3.02972 0.13778 1.17817 -1.93752 -0.84994 2.31756 -3.13959 1.01979 -1.00698 1.02381 -1.10001 -3.12677 -1.00159 -3.12540 1.13102 -2.09721 1.02854 2.10922 -1.04821 -0.01150 3.11425 -3.13316 -1.00124 1.02524 -1.01344 1.11848 -3.13823 1.02829 -3.12298 -1.09650 -3.13787 -1.00608 1.01326 1.01018 -3.14122 -1.12188 -1.01230 1.11948 3.13882 -3.13133 -0.00527 0.02669 -3.13043 3.13423 1.00774 -1.02106 1.00854 -1.11795 3.13643 -1.02084 3.13585 1.10705 -2.24984 -0.09971 1.93136 0.90689 3.05701 -1.19510 3.12141 -1.03685 1.00499 -1.03118 1.09374 3.13558 0.98774 3.11266 -1.12868 1.12809 -1.00901 -3.02650 -1.02145 3.12463 1.10714 -3.04714 1.09895 -0.91855 3.12058 -1.03116 0.99239 -1.02668 1.10476 3.12831 0.99676 3.12820 -1.13143 3.09541 -0.04912 0.93843 -2.20610 -1.03919 2.09946 3.13242 -1.01821 1.00137 0.99922 3.13178 -1.13183 -1.02261 1.10994 3.12952 -3.13819 -1.04067 1.04651 1.01643 3.11395 -1.08206 -1.01105 1.08647 -3.10954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003912 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644254e-08 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 11 41 10 23 58 23 6 7 11 25 9 10 26 8 27 28 10 31 32 12 29 30 14 33 13 34 35 15 36 37 16 38 17 39 40 18 42 20 43 44 19 45 46 21 47 48 23 49 50 22 51 52 24 53 54 55 56 57 1.4894 0.9903 1.2568 1.4075 0.996 1.2503 1.5577 1.5582 1.5437 1.1105 1.5467 1.5387 1.1135 1.5461 1.1034 1.1049 1.5377 1.1092 1.104 1.546 1.1105 1.1094 1.5116 1.1129 1.5443 1.1106 1.1059 1.5449 1.1109 1.1101 1.3592 1.1 1.5442 1.11 1.1105 1.5137 1.1039 1.5402 1.1071 1.107 1.5539 1.1079 1.1108 1.5448 1.1102 1.1089 1.5155 1.1076 1.1084 1.546 1.1092 1.1104 1.5441 1.1092 1.1094 1.1055 1.1066 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 23 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 27 7 7 7 10 10 31 6 6 6 12 12 29 2 2 6 1 1 1 5 5 14 9 9 9 13 13 34 12 12 12 15 15 36 11 11 16 13 13 13 17 17 39 14 14 18 15 15 15 20 20 43 16 16 16 19 19 45 18 18 18 21 21 47 17 17 17 23 23 49 19 19 19 22 22 51 21 21 21 24 24 53 3 3 4 22 22 22 55 55 56 1 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 41 58 7 11 25 11 25 25 9 10 26 10 26 26 8 27 28 27 28 28 10 31 32 31 32 32 12 29 30 29 30 30 6 8 8 5 14 33 14 33 33 13 34 35 34 35 35 15 36 37 36 37 37 16 38 38 17 39 40 39 40 40 18 42 42 20 43 44 43 44 44 19 45 46 45 46 46 21 47 48 47 48 48 23 49 50 49 50 50 22 51 52 51 52 52 24 53 54 53 54 54 4 20 20 55 56 57 56 57 57 108.0773 108.9568 104.162 112.9068 108.8577 114.564 109.2569 106.9795 116.1437 103.8382 106.5251 114.3834 108.7949 106.4699 104.2167 112.5532 108.7651 112.4762 110.5934 108.1741 105.1397 111.5523 114.9901 107.3639 110.9315 106.6782 113.7857 108.726 109.3038 108.9088 109.3157 106.5472 126.0047 124.7056 109.2713 105.8955 110.3236 108.9601 114.0 108.693 108.8423 112.8002 108.9712 108.7832 109.3861 109.8876 106.831 112.9747 109.6223 109.2575 109.2928 109.1791 106.2939 123.8156 116.1161 120.0621 112.9386 109.0226 109.1706 109.6435 109.5728 106.2719 125.6752 118.615 115.7044 112.1414 109.805 109.9533 109.3925 109.3728 105.9864 113.3505 109.7568 108.8103 109.82 108.2054 106.6622 113.7999 109.1984 108.7249 109.3208 109.2177 106.3081 113.3672 111.1956 110.9542 107.8764 107.6394 105.4178 112.9987 109.5045 109.2941 109.325 109.2988 106.192 112.9337 109.1833 109.1451 109.5906 109.5444 106.2206 121.5523 110.9632 127.4842 111.5531 110.9525 111.0087 107.7742 107.7883 107.592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 58 58 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 26 26 26 5 5 9 9 26 26 5 5 5 27 27 27 28 28 28 7 7 31 31 32 32 6 6 6 29 29 29 30 30 30 1 1 5 5 33 33 9 9 9 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 11 11 38 38 13 13 13 39 39 39 40 40 40 14 14 14 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 17 17 49 49 50 50 19 19 19 51 51 51 52 52 52 21 21 21 53 53 53 54 54 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 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 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 11 11 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 5 14 33 4 20 9 10 26 9 10 26 9 10 26 8 27 28 8 27 28 8 27 28 1 14 33 1 14 33 1 14 33 12 29 30 12 29 30 12 29 30 2 8 2 8 2 8 10 31 32 10 31 32 10 31 32 2 6 2 6 2 6 13 34 35 13 34 35 13 34 35 16 38 16 38 16 38 15 36 37 15 36 37 15 36 37 17 39 40 17 39 40 17 39 40 18 42 18 42 20 43 44 20 43 44 20 43 44 19 45 46 19 45 46 23 49 50 23 49 50 23 49 50 21 47 48 21 47 48 21 47 48 22 51 52 22 51 52 22 51 52 3 4 3 4 3 4 24 53 54 24 53 54 24 53 54 55 56 57 55 56 57 55 56 171.3415 47.5304 -71.9027 -0.0489 179.7915 -158.1988 -31.7186 80.4696 76.9064 -156.6133 -44.4251 -41.7358 84.7445 -163.0673 37.0952 159.2529 -80.893 160.9242 -76.9181 42.936 -79.0891 43.0687 162.9227 56.9876 178.4605 -59.9482 -62.0369 59.436 -178.9727 176.7171 -61.81 59.7813 -163.0961 -41.539 74.3975 75.9055 -162.5374 -46.6009 -42.9806 78.5765 -165.487 -163.6133 14.8789 -36.0318 142.4604 84.1584 -97.3494 -27.5783 88.4793 -149.8838 -149.7867 -33.7291 87.9078 89.146 -154.7964 -33.1594 -173.5755 7.9083 67.5213 -110.995 -48.6813 132.8024 -179.8889 58.4257 -57.6985 58.6556 -63.0299 -179.1541 -57.3891 -179.0745 64.8013 -120.1835 58.9046 120.8296 -60.0823 -0.679 178.4091 -179.5167 -57.3668 58.7416 -58.0661 64.0837 -179.8078 58.916 -178.9341 -62.8256 -179.7831 -57.6405 58.0586 57.8825 -179.9749 -64.2758 -57.9973 64.1453 179.8444 -179.4167 -0.3031 1.5294 -179.3571 179.585 57.7456 -58.4962 57.7914 -64.048 179.7102 -58.4826 179.678 63.4362 -128.9345 -5.7408 110.6312 51.9291 175.1229 -68.5052 178.856 -59.395 57.5954 -59.0692 62.6799 179.6702 56.6062 178.3553 -64.6544 64.6212 -57.823 -173.4167 -58.5377 179.018 63.4243 -174.6021 62.9536 -52.6401 178.7973 -59.0803 56.8602 -58.8259 63.2966 179.2371 57.1082 179.2306 -64.8289 177.3641 -2.8073 53.7779 -126.3935 -59.5307 120.2979 179.4648 -58.3482 57.3643 57.2419 179.4289 -64.8586 -58.6008 63.5862 179.2987 -179.8078 -59.629 59.9574 58.234 178.4127 -62.0009 -57.9317 62.247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -4.3320 1.1855 0.1232 4.4930 -134.5978 -163.7290 -145.6354 2.3178 -3.0511 -6.8127 13.3896 -15.7416 2.3520 2.3178 -3.0511 -6.8127 112.2321 -26.0866 9.2181 -50.4425 17.3725 -1.2156 15.2052 -11.9648 5.1921 -28.0097 -19157.5401 -5505.9860 -712.5757 667.7210 115.1493 19.0758 -20.2156 52.7746 53.8772 -4568.6765 -3690.3717 -1015.9324 -61.9124 -104.1457 10.7348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,22,21,19,18,13,15,12,16,17,9,14,20,7,8,6,5,11,10,23,1,2,3,4/CRV:9.3,12.3,19.3,20.3,22.1,24.1/rA:58OO1OO1CCCCCC3CCCC3CC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6s8;s1s5;s9;s12;s11;s13;s14;s15;s16;s18;s17;s19;s21;s3s4s20;s22;s5;s6;s7;s7;s9;s9;s8;s8;s11;s12;s12;s13;s13;s14;s15;s15;s1;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2394889 0.0569376 0.0483613 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= 279 279 279 279 279 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 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= 22578 NPrTT= 112234 LenC2= 15935 LenP2D= 47421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.19D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 279 279 279 280 280 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.32021081260 -1081.55615828935 -0.235947476747 -1081.82631589381 -0.270157604456 -1080.43044596251 1.395869931297 -1081.81591957970 -1.385473617192 -1081.97603933946 -0.160119759756 -1081.97660099271 -0.000561653251 -1081.97689228087 -0.000291288165 -1081.97692985861 -0.000037577735 -1081.97673558764 0.000194270968 -1081.97673787425 -0.000002286607 -1081.97673725807 0.000000616174 -1081.97673988676 -0.000002628685 -1081.97673991749 -0.000000030730 -1081.97673992006 -0.000000002573 -1081.97673992015 -0.000000000090 -1081.97673992017 -0.000000000022 -1081.97673992 17 1.077462545304e+03 -6.408320533047e+03 2.306111007970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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. -1.70434861e+00 4.66427707e-01 4.84536008e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007191868 -0.015572545 -0.015773747 0.072991887 -0.027607998 -0.008770231 0.026073944 -0.014906840 -0.010698103 -0.030309162 0.053930544 0.034067129 0.002890364 0.003065568 0.000713611 -0.009148249 0.003516609 -0.002027574 -0.013086118 -0.003909969 -0.002182057 -0.009122130 -0.009789077 0.003208916 0.003609361 0.000730217 -0.004517209 -0.059169893 0.020091501 0.004773420 0.002820247 0.003642978 0.006985674 0.003976143 -0.002875008 0.004995190 0.000634885 -0.003113516 -0.004592548 0.016232062 -0.003578633 -0.010967065 -0.000159971 0.002391982 0.004519147 -0.014433289 0.007051226 0.006421066 -0.001098192 0.002241070 -0.002030481 -0.006277991 -0.003491213 0.011591566 -0.004262761 -0.002324312 0.002518689 -0.007160282 -0.007403591 -0.001230927 0.000574982 0.002781604 0.003393969 -0.000267828 0.000466380 -0.000446155 0.024726190 -0.037952969 -0.026038288 -0.002229075 0.005715867 -0.001689246 0.001505181 -0.000268958 -0.004911422 0.000091974 -0.000685188 0.007239210 -0.001734854 -0.000456335 0.001994652 0.003427022 0.001704767 0.001854938 -0.000859274 0.001583526 -0.000805241 0.000262037 -0.001214339 0.001013997 0.002560729 0.001307483 0.001598406 0.002935691 -0.000161818 -0.000311026 -0.001762940 0.000353919 0.009231462 -0.001556125 0.002242608 -0.001810513 -0.002108796 0.005090079 0.001076142 -0.000416235 0.002188724 -0.000966731 0.000739505 -0.001266475 0.000992151 -0.005770353 -0.004061678 0.000965752 0.000057827 -0.000900175 0.001160863 -0.000728519 0.001531724 -0.001314501 -0.007338110 0.006044609 -0.006127286 0.006556074 0.003070925 -0.000727173 0.000341079 -0.001098619 -0.000763297 0.000834573 -0.001778771 -0.000933191 0.001920957 0.000235528 -0.000840310 -0.000339585 0.001512349 0.000885597 0.002011438 0.000699517 -0.000203628 -0.001238726 0.000635599 -0.000806412 -0.000164692 0.006002910 0.000972547 -0.000057256 0.001841621 0.002999254 0.001572392 0.000828233 -0.000194097 -0.002144570 -0.000965802 0.000248278 -0.000788626 -0.001147491 0.000642525 0.001454571 -0.000315099 0.000483339 -0.002362398 0.006391164 -0.000765694 0.006035233 -0.000510332 -0.003190692 -0.004589166 -0.004413588 -0.002397792 -0.003343049 0.002879509 0.001485152 0.072991887 0.011225545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.99708421130 -1081.99716283803 -0.000078626724 -1081.99737560586 -0.000212767834 -1081.99737687361 -0.000001267746 -1081.99737487893 0.000001994681 -1081.99737914447 -0.000004265544 -1081.99737945134 -0.000000306867 -1081.99737945811 -0.000000006775 -1081.99737945878 -0.000000000671 -1081.99737945889 -0.000000000106 -1081.99737945886 0.000000000027 -1081.99737946 11 1.076433259867e+03 -6.361520579767e+03 2.283254119465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806386 -18.764748 -18.763417 -18.748266 -10.035134 -9.979028 -9.957726 -9.914898 -9.913548 -9.909036 -9.906313 -9.905837 -9.900541 -9.899503 -9.899157 -9.894826 -9.893380 -9.892134 -9.891977 -9.890911 -9.887007 -9.883953 -9.882929 -9.877526 -1.012341 -0.943341 -0.932473 -0.928409 -0.768967 -0.743565 -0.732739 -0.716658 -0.708654 -0.686029 -0.676433 -0.652706 -0.631339 -0.612413 -0.586970 -0.578070 -0.545528 -0.542238 -0.521318 -0.514640 -0.512705 -0.508046 -0.502435 -0.467919 -0.456618 -0.439097 -0.434778 -0.429525 -0.423840 -0.413604 -0.408783 -0.407192 -0.403776 -0.394239 -0.386349 -0.383902 -0.370184 -0.364986 -0.363394 -0.362516 -0.355046 -0.353325 -0.349415 -0.342838 -0.335615 -0.332645 -0.330394 -0.323165 -0.319753 -0.314422 -0.306658 -0.303425 -0.301385 -0.297298 -0.290687 -0.288263 -0.285785 -0.283555 -0.282001 -0.280646 -0.277960 -0.272876 -0.271233 -0.269619 -0.261224 -0.235621 -0.230305 -0.219353 -0.187318 -0.057983 -0.047848 -0.037735 0.041183 0.046957 0.078195 0.083131 0.083839 0.084943 0.087925 0.090237 0.100711 0.101080 0.103817 0.109369 0.112866 0.126306 0.127068 0.129579 0.132837 0.136890 0.139976 0.142332 0.143911 0.147508 0.149935 0.154066 0.155314 0.157097 0.160656 0.164325 0.168199 0.173362 0.177236 0.179146 0.180620 0.185877 0.186534 0.188778 0.194220 0.195481 0.198994 0.200610 0.205711 0.208913 0.216081 0.217942 0.221377 0.224417 0.230139 0.234649 0.238121 0.239842 0.242036 0.251040 0.261561 0.266469 0.268811 0.269825 0.273042 0.277844 0.279178 0.280086 0.285609 0.287361 0.298906 0.302772 0.307836 0.309121 0.314344 0.322983 0.329942 0.335697 0.338472 0.346881 0.352063 0.355696 0.363293 0.364230 0.369190 0.376419 0.379417 0.387661 0.396194 0.397202 0.404141 0.407578 0.413853 0.417488 0.426434 0.431003 0.438393 0.444620 0.447768 0.455010 0.462976 0.469214 0.478051 0.479464 0.484261 0.491102 0.496214 0.498259 0.504438 0.505564 0.517609 0.532079 0.536181 0.544429 0.548144 0.565538 0.569762 0.591385 0.599632 0.605683 0.613793 0.622146 0.639291 0.649892 0.654571 0.672701 0.676838 0.684440 0.699773 0.762544 0.781791 0.791615 0.802615 0.808465 0.821581 0.830970 0.843281 0.847876 0.850235 0.873591 0.878202 0.880412 0.898201 0.903498 0.915641 0.928409 0.932858 0.948510 0.956488 0.962647 0.975239 0.984899 0.988162 0.992853 0.997143 1.012738 1.016750 1.025851 1.028691 1.034349 1.052177 1.068178 1.079588 1.081111 1.094470 1.102504 1.105907 1.112348 1.130055 1.137484 1.142857 1.164917 1.176422 1.180563 1.181647 1.192299 1.205498 1.209029 1.222768 1.230775 1.264766 1.299455 1.314912 1.320177 1.339328 1.386221 1.387334 1.426505 1.438259 1.470088 1.518174 1.566181 1.588284 1.678486 1.686778 1.714745 22.387128 22.404352 22.468209 22.506603 22.527794 22.555439 22.583275 22.587816 22.606411 22.623518 22.634942 22.659746 22.664221 22.669852 22.678492 22.684697 22.692123 22.707374 22.718372 22.737706 41.455172 41.503309 41.524696 41.557566 29.116241 29.117245 29.118620 29.116773 15.957885 15.956198 15.959409 15.956130 15.955906 15.957152 15.954490 15.957568 15.955556 15.955549 15.958467 15.957224 15.958998 15.958031 15.958321 15.957566 15.958064 15.957738 15.958047 15.957488 2.510386 2.649946 2.858975 2.511479 1.427295 1.404776 1.368885 1.442525 1.380574 1.459527 1.434239 1.514024 1.509501 1.493454 1.584584 1.555514 1.579361 1.509097 1.256969 1.329706 1.357286 1.212516 1.306577 1.321077 1.412600 1.643685 0.954041 1.007310 1.171432 1.008139 1.151221 2.066911 1.572301 1.138610 1.149754 1.073094 1.250300 1.271521 1.295018 1.213760 1.161332 1.300751 1.209245 1.713488 1.554165 1.626597 1.714581 1.354106 1.478680 1.234565 1.313329 1.317563 1.336508 1.234777 1.303427 1.344231 1.371357 1.306073 1.213093 1.111937 1.289765 2.179293 1.592720 1.199039 1.617210 1.612360 2.428655 1.882772 2.242373 1.957702 2.264487 1.512825 1.557825 1.309521 0.988767 1.117319 1.230605 1.026937 1.008593 1.091456 1.160838 1.126082 1.194940 1.172335 1.150401 1.185615 1.124063 1.252631 1.192117 1.449464 1.073011 1.422807 1.347324 1.526736 1.360013 1.341436 1.462714 1.378962 1.287181 1.296586 1.050026 1.205816 1.226934 1.222521 1.278522 1.472791 1.164615 1.337578 1.218910 1.383159 1.239598 1.579319 1.313819 1.348230 1.425460 1.321985 1.461572 1.594590 1.438427 1.327129 1.521060 1.499758 1.495806 1.563906 1.514037 1.483244 1.467055 1.288407 1.419291 1.546427 1.237723 1.198616 1.514883 1.477222 1.551363 1.683791 1.315110 1.274924 1.585542 1.575359 1.434308 1.747292 1.495269 1.715689 1.747648 1.645126 1.720391 1.677590 1.720541 1.578457 1.752676 2.118170 2.051231 1.780722 1.913533 2.115217 1.804707 1.998545 1.673611 1.825248 2.341908 2.209028 2.048067 1.904058 2.071443 2.077073 1.968962 2.325201 2.261123 2.527263 2.478958 2.257120 2.642722 2.960058 2.038391 1.942990 2.268189 2.309954 1.966545 2.187548 1.825343 2.199021 1.942484 2.249847 2.610905 2.353884 1.888904 1.834864 2.572542 1.996545 2.234266 1.995082 2.067460 2.667553 2.486621 2.667735 2.425512 2.568879 2.607998 2.508140 3.057100 2.554640 2.824939 2.838288 2.945828 2.784644 2.985532 3.132860 2.906642 2.916785 2.812104 3.005406 2.996218 2.897707 2.985760 2.962586 2.953771 3.005813 2.802446 2.900971 2.950008 2.791903 2.869085 2.833053 2.901329 2.737474 2.722213 2.740874 2.659392 2.686500 2.649339 2.646205 2.661999 2.580886 2.609887 2.652241 2.660466 2.634593 2.591376 2.736496 2.754561 2.673021 2.650448 2.797477 2.644588 2.727328 2.852431 2.821154 2.764017 2.781439 2.948111 2.759933 2.932863 2.994501 3.216156 4.741946 3.101636 5.037989 4.955531 4.882660 57.407849 57.406639 57.413323 57.412185 57.413629 57.410952 57.413950 57.411172 57.408093 57.407441 57.395002 57.395784 57.381669 57.369908 57.387524 57.375239 57.381960 57.379053 57.381895 57.398856 105.854775 105.850167 105.843182 105.843952 1.076433259867D+03 PT11635.400S 2017-10-20T06:37:30.000+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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13228 0.85954 0.93885 0.91251 1.22031 1.22272 1.02052 0.41988 0.46038 0.27029 1.13243 0.85923 0.97421 0.82852 1.11618 1.29702 1.00008 0.21861 0.39202 0.34110 1.13232 0.85943 0.95105 0.87503 1.01351 1.20285 1.24861 0.21859 0.42735 0.49382 1.13245 0.85924 0.97463 0.82775 1.30154 1.07628 1.03497 0.44489 0.23602 0.31849 1.17434 0.81396 0.72479 0.58640 0.85831 0.86894 0.89156 0.01930 0.01876 0.15513 1.17426 0.81397 0.72007 0.60752 0.87033 0.87034 0.91020 -0.00084 0.02052 0.16725 1.17424 0.81423 0.71886 0.64588 0.89078 0.84693 0.94141 0.13738 0.08651 0.23288 1.17423 0.81413 0.72537 0.63680 0.86722 0.90940 0.92073 0.08270 0.16951 0.23929 1.17429 0.81412 0.72411 0.63437 0.87970 0.88614 0.89626 0.09955 0.18029 0.18278 1.17465 0.81374 0.79727 0.35809 0.87656 0.91769 0.66996 0.05683 0.09445 0.16341 1.17442 0.81398 0.74423 0.59205 0.91532 0.89964 0.74374 0.09960 0.19318 0.03689 1.17426 0.81418 0.72036 0.63067 0.86723 0.91634 0.88659 0.07877 0.16348 0.15204 1.17428 0.81420 0.72319 0.61511 0.87184 0.89680 0.89397 0.07158 0.16008 0.17750 1.17439 0.81392 0.75266 0.48969 0.88582 0.90965 0.82203 0.11785 0.08599 0.20693 1.17428 0.81421 0.72345 0.61588 0.87475 0.89484 0.89378 0.07254 0.15279 0.16356 1.17443 0.81403 0.75611 0.49465 0.88816 0.90591 0.80234 0.09249 0.09425 0.17789 1.17427 0.81425 0.72268 0.61799 0.85609 0.91137 0.89856 0.06600 0.16178 0.16611 1.17426 0.81419 0.72452 0.64570 0.87760 0.88598 0.91581 0.11659 0.12430 0.19632 1.17429 0.81422 0.72408 0.62194 0.91253 0.86688 0.88054 0.19869 0.08192 0.12775 1.17422 0.81419 0.72580 0.63583 0.89256 0.89177 0.91200 0.10062 0.16473 0.18317 1.17430 0.81425 0.72643 0.59795 0.91123 0.87627 0.87391 0.18625 0.08224 0.10219 1.17429 0.81428 0.72509 0.59947 0.91120 0.87345 0.87676 0.17927 0.10110 0.09070 1.17463 0.81389 0.81102 0.21816 0.81857 0.87380 0.76130 0.07555 0.13121 0.15745 1.17423 0.81434 0.72625 0.67396 0.92067 0.91879 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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 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13237 0.85946 0.94362 0.92867 1.24137 1.19710 0.99167 0.45629 0.42282 0.29625 1.13253 0.85915 0.97719 0.85530 1.10786 1.29901 0.96429 0.25192 0.40085 0.34815 1.13238 0.85936 0.95501 0.89081 1.03319 1.20324 1.20434 0.25962 0.43961 0.44057 1.13254 0.85916 0.97799 0.85271 1.26052 1.06764 1.04608 0.44463 0.33782 0.25325 1.17435 0.81400 0.72284 0.59389 0.85335 0.85495 0.90529 0.01796 0.00710 0.18086 1.17428 0.81396 0.71999 0.61641 0.86516 0.86466 0.91165 0.00518 0.00861 0.15926 1.17426 0.81422 0.71999 0.64730 0.89026 0.84277 0.93449 0.15526 0.09416 0.22164 1.17426 0.81414 0.72424 0.64814 0.85510 0.90457 0.92198 0.08056 0.15753 0.23831 1.17430 0.81415 0.72321 0.64701 0.87136 0.89405 0.88930 0.08519 0.17375 0.17279 1.17475 0.81376 0.79555 0.38636 0.87144 0.91804 0.62875 0.04727 0.09308 0.18579 1.17446 0.81397 0.74217 0.61072 0.90817 0.93824 0.69723 0.09728 0.19508 0.01192 1.17428 0.81419 0.72182 0.63133 0.86425 0.91755 0.87879 0.08177 0.17460 0.13876 1.17430 0.81421 0.72293 0.62224 0.86843 0.89823 0.88594 0.07429 0.16520 0.16154 1.17443 0.81398 0.75323 0.48388 0.88702 0.89244 0.81627 0.10761 0.10536 0.19712 1.17430 0.81422 0.72282 0.62331 0.87012 0.89847 0.88507 0.07643 0.15894 0.15011 1.17450 0.81404 0.75723 0.51054 0.88988 0.88419 0.79192 0.07807 0.12103 0.18203 1.17428 0.81426 0.72321 0.61944 0.85586 0.91325 0.89183 0.07532 0.17507 0.13445 1.17428 0.81420 0.72394 0.66154 0.86619 0.88821 0.91391 0.10928 0.13608 0.18832 1.17432 0.81424 0.72451 0.62595 0.90630 0.86682 0.87384 0.17927 0.10441 0.11101 1.17424 0.81418 0.72698 0.63568 0.87828 0.90148 0.90893 0.10091 0.18156 0.16652 1.17431 0.81426 0.72583 0.60610 0.90667 0.87868 0.86601 0.17479 0.10964 0.08384 1.17431 0.81429 0.72467 0.60697 0.90621 0.87659 0.86690 0.17274 0.12524 0.07576 1.17473 0.81391 0.81097 0.25052 0.80924 0.78910 0.80811 0.10471 0.16477 0.10345 1.17426 0.81437 0.72484 0.68517 0.91554 0.91648 0.86722 0.22796 0.22856 0.13903 0.51528 0.24027 0.50158 0.21518 0.51616 0.25968 0.51084 0.24637 0.51443 0.29602 0.51277 0.28020 0.50536 0.25669 0.50797 0.24433 0.51722 0.28608 0.51371 0.30067 0.51049 0.23663 0.51388 0.29896 0.51361 0.28632 0.51448 0.21794 0.51336 0.28733 0.51379 0.29552 0.48763 0.16516 0.51473 0.26109 0.51246 0.26997 0.51227 0.27069 0.51268 0.27994 0.50956 0.27751 0.51351 0.29375 0.51391 0.28317 0.50593 0.23960 0.50574 0.24267 0.51369 0.28841 0.51297 0.30104 0.51386 0.29278 0.51386 0.29309 0.51126 0.27135 0.51084 0.28142 0.51079 0.27900 0.47380 0.15202 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.469625 -0.196247 -0.418125 -0.232332 -0.124579 -0.139163 -0.494370 -0.518822 -0.445125 0.085209 -0.189233 -0.397339 -0.387317 -0.231341 -0.373789 -0.203434 -0.376969 -0.475958 -0.380665 -0.488753 -0.340137 -0.343681 0.170480 -0.693427 0.244455 0.283238 0.224159 0.242793 0.189555 0.207027 0.237950 0.247701 0.196708 0.185617 0.252883 0.187158 0.200075 0.267580 0.199307 0.190689 0.347208 0.224188 0.217573 0.217042 0.207377 0.212939 0.192747 0.202915 0.254461 0.251588 0.197895 0.185994 0.193360 0.193045 0.217381 0.207741 0.210207 0.374184 0.00000 -1.89750893e+00 7.84778560e-01 2.14780126e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8230 1.9947 0.0546 5.2195 -135.4938 -158.2314 -151.2356 3.5073 -9.9711 -7.6932 12.8265 -9.9111 -2.9154 3.5073 -9.9711 -7.6932 77.6693 12.9011 5.9546 -36.8908 25.4683 -30.0305 -12.9511 -18.2208 -7.0984 -37.4239 -20130.7902 -5131.2638 -906.6732 572.5655 -230.2017 322.0721 12.0829 36.5196 73.1092 -4471.5037 -4157.0878 -999.7338 -193.3680 -106.1698 -68.0201 0 -1081.9973795 6.112E-9 5.55E-6 9.5361643,-7.3686721,-2.1674923,2.607558,-7.413298,-5.7196976 C01 [X(C20H34O4)] -1.8975089 0.7847786 0.021478 @ 0.000005469 0.000015168 0.000020619 0.000013456 -0.000010126 0.000001112 0.000000428 0.000004115 0.000002131 0.000001023 0.000007933 0.000010203 -0.000000353 0.000000254 -0.000002756 0.000008228 -0.000019098 0.000004579 -0.000001593 -0.000006972 0.000009032 0.000002602 -0.000006597 0.000005921 0.000004757 0.000006278 0.000001187 -0.000009916 0.000027502 0.000002276 -0.000006382 0.000007641 -0.000023251 -0.000002718 0.000002069 -0.000001439 -0.000000904 0.000000393 0.000001603 -0.000003632 -0.000007552 -0.000000553 0.000000228 0.000001956 -0.000004250 -0.000000360 0.000007790 -0.000003149 -0.000005936 -0.000000118 0.000004453 -0.000001675 0.000004226 -0.000002501 0.000003542 -0.000003854 0.000007381 0.000011707 0.000016650 -0.000006014 -0.000001629 -0.000004256 -0.000002129 -0.000000912 -0.000001775 0.000001404 -0.000008691 -0.000008274 -0.000022198 -0.000002070 -0.000003669 -0.000000618 0.000001244 -0.000003284 -0.000001091 -0.000002413 0.000003809 -0.000001217 0.000001474 -0.000000683 -0.000001462 0.000001900 0.000001124 0.000000124 -0.000000297 -0.000002540 -0.000001477 0.000000625 -0.000000942 -0.000002006 0.000002318 -0.000001821 -0.000005003 0.000001450 0.000001082 -0.000002156 0.000003997 -0.000002123 -0.000001744 0.000000684 0.000001456 -0.000000380 0.000001580 0.000000262 0.000000109 -0.000000190 0.000001296 -0.000000725 0.000000527 0.000001619 -0.000002374 0.000001019 0.000000596 0.000005581 0.000001021 0.000002213 -0.000000658 -0.000001389 0.000000937 0.000000498 -0.000002354 -0.000009312 -0.000001287 0.000000347 -0.000003480 0.000000395 -0.000000304 0.000001226 -0.000002271 -0.000000061 0.000002486 -0.000001882 -0.000001940 -0.000002615 0.000002022 -0.000001155 -0.000004597 0.000001597 -0.000001382 -0.000000627 0.000001541 0.000002039 -0.000002760 0.000000191 -0.000000634 -0.000000634 0.000000635 -0.000004034 -0.000001874 0.000002960 -0.000001131 -0.000001590 0.000001333 -0.000000598 -0.000001761 0.000000206 -0.000001357 -0.000002698 0.000001129 -0.000001619 -0.000001890 -0.000000316 -0.000000816 -0.000003399 0.000001408 -0.000002662 -0.000002243 0.000001333 -0.000001107 -0.000001765 0.000002116 0.000000551 0.000004848 -0.000000171 304.2115999999998 AuxInfo=1/0/N:24,22,21,19,18,13,15,12,16,17,9,14,20,7,8,6,5,11,10,23,1,2,3,4/CRV:9.3,12.3,19.3,20.3,22.1,24.1/rA:58OO1OO1CCCCCC3CCCC3CC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6s8;s1s5;s9;s12;s11;s13;s14;s15;s16;s18;s17;s19;s21;s3s4s20;s22;s5;s6;s7;s7;s9;s9;s8;s8;s11;s12;s12;s13;s13;s14;s15;s15;s1;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000191461 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,22,21,19,18,13,15,12,16,17,9,14,20,7,8,6,5,11,10,23,1,2,3,4/CRV:9.3,12.3,19.3,20.3,22.1,24.1/rA:58OO1OO1CCCCCC3CCCC3CC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6s8;s1s5;s9;s12;s11;s13;s14;s15;s16;s18;s17;s19;s21;s3s4s20;s22;s5;s6;s7;s7;s9;s9;s8;s8;s11;s12;s12;s13;s13;s14;s15;s15;s1;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9189.inp" -scrdir="/scratch/" chk=000191461-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 000191461 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000023 0.064993 0.019623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.492534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.8358480480 308 712 308 93 93 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 C20H34O4 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 0 304.2115999999998 AuxInfo=1/0/N:24,22,21,19,18,13,15,12,16,17,9,14,20,7,8,6,5,11,10,23,1,2,3,4/CRV:9.3,12.3,19.3,20.3,22.1,24.1/rA:58OO1OO1CCCCCC3CCCC3CC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s2s6s8;s1s5;s9;s12;s11;s13;s14;s15;s16;s18;s17;s19;s21;s3s4s20;s22;s5;s6;s7;s7;s9;s9;s8;s8;s11;s12;s12;s13;s13;s14;s15;s15;s1;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2394889 0.0569376 0.0483613 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= 22578 NPrTT= 112234 LenC2= 15935 LenP2D= 47421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.19D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.35878347880 -1081.57865034583 -0.219866867022 -1081.77290362992 -0.194253284094 -1080.22796861433 1.544935015593 -1081.83505560924 -1.607086994915 -1081.99114551776 -0.156089908519 -1081.99629858551 -0.005153067750 -1081.99699769992 -0.000699114405 -1081.99708402637 -0.000086326459 -1081.99709759492 -0.000013568549 -1081.99736701050 -0.000269415579 -1081.99737001762 -0.000003007118 -1081.99736828844 0.000001729178 -1081.99737078615 -0.000002497706 -1081.99737086725 -0.000000081105 -1081.99737086976 -0.000000002502 -1081.99737086996 -0.000000000200 -1081.99737086996 -0.000000000004 -1081.99737087 18 1.076433341111e+03 -6.361520726730e+03 2.283254166700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523204 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.37D+02 3.91D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 7.76D+01 2.17D+00. 174 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.17D-01 3.52D-02. 173 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 4.56D-05 5.44D-04. 78 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 2.65D-09 4.06D-06. 3 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.06D-13 4.51D-08. 1 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.76D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 777 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.097 9.244 224.991 12.640 9.525 192.106 374.529 23.928 351.756 31.731 37.084 353.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6734.400S 2017-10-20T07:05:47.000+02:00 -18.80639 -18.76475 -18.76342 -18.74827 -10.03513 -9.97903 -9.95772 -9.91490 -9.91355 -9.90903 -9.90631 -9.90584 -9.90054 -9.89950 -9.89916 -9.89482 -9.89338 -9.89213 -9.89198 -9.89091 -9.88700 -9.88395 -9.88293 -9.87752 -1.01234 -0.94334 -0.93247 -0.92841 -0.76897 -0.74357 -0.73274 -0.71666 -0.70865 -0.68603 -0.67643 -0.65270 -0.63134 -0.61241 -0.58697 -0.57807 -0.54553 -0.54224 -0.52132 -0.51464 -0.51270 -0.50805 -0.50244 -0.46792 -0.45662 -0.43910 -0.43478 -0.42953 -0.42384 -0.41360 -0.40878 -0.40719 -0.40378 -0.39424 -0.38635 -0.38390 -0.37018 -0.36498 -0.36339 -0.36252 -0.35505 -0.35332 -0.34941 -0.34284 -0.33561 -0.33265 -0.33039 -0.32317 -0.31975 -0.31442 -0.30666 -0.30342 -0.30139 -0.29730 -0.29069 -0.28826 -0.28579 -0.28356 -0.28200 -0.28065 -0.27796 -0.27288 -0.27123 -0.26962 -0.26122 -0.23562 -0.23031 -0.21936 -0.18732 -0.05798 -0.04785 -0.03774 0.04118 0.04695 0.07819 0.08313 0.08384 0.08494 0.08793 0.09024 0.10071 0.10108 0.10381 0.10937 0.11287 0.12631 0.12707 0.12958 0.13284 0.13689 0.13998 0.14233 0.14391 0.14751 0.14994 0.15407 0.15531 0.15710 0.16066 0.16432 0.16820 0.17336 0.17724 0.17915 0.18062 0.18588 0.18653 0.18878 0.19422 0.19548 0.19899 0.20061 0.20571 0.20891 0.21608 0.21794 0.22137 0.22442 0.23014 0.23465 0.23812 0.23984 0.24204 0.25104 0.26156 0.26647 0.26881 0.26983 0.27304 0.27784 0.27918 0.28008 0.28561 0.28736 0.29891 0.30277 0.30784 0.30912 0.31434 0.32298 0.32994 0.33570 0.33847 0.34688 0.35206 0.35569 0.36329 0.36423 0.36919 0.37642 0.37942 0.38766 0.39620 0.39720 0.40414 0.40758 0.41386 0.41749 0.42643 0.43100 0.43840 0.44462 0.44777 0.45501 0.46298 0.46921 0.47805 0.47946 0.48426 0.49110 0.49621 0.49825 0.50444 0.50556 0.51761 0.53208 0.53618 0.54443 0.54814 0.56554 0.56976 0.59139 0.59962 0.60569 0.61380 0.62215 0.63929 0.64990 0.65457 0.67270 0.67684 0.68445 0.69977 0.76255 0.78179 0.79162 0.80262 0.80847 0.82158 0.83097 0.84328 0.84788 0.85024 0.87359 0.87820 0.88041 0.89820 0.90350 0.91564 0.92841 0.93286 0.94851 0.95649 0.96265 0.97524 0.98490 0.98817 0.99285 0.99714 1.01274 1.01675 1.02585 1.02869 1.03435 1.05218 1.06818 1.07959 1.08111 1.09447 1.10250 1.10591 1.11235 1.13005 1.13748 1.14286 1.16492 1.17642 1.18056 1.18165 1.19230 1.20550 1.20903 1.22277 1.23077 1.26476 1.29946 1.31491 1.32018 1.33933 1.38622 1.38733 1.42651 1.43826 1.47009 1.51818 1.56618 1.58828 1.67849 1.68678 1.71475 22.38713 22.40435 22.46821 22.50660 22.52780 22.55544 22.58328 22.58782 22.60641 22.62352 22.63494 22.65975 22.66422 22.66985 22.67849 22.68470 22.69213 22.70738 22.71837 22.73771 41.45517 41.50330 41.52470 41.55757 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.469641 -0.196245 -0.418122 -0.232333 -0.124615 -0.139017 -0.494407 -0.518808 -0.445198 0.085195 -0.189185 -0.397309 -0.387307 -0.231263 -0.373771 -0.203520 -0.376952 -0.475904 -0.380678 -0.488751 -0.340202 -0.343686 0.170483 -0.693408 0.244460 0.283205 0.224163 0.242797 0.189557 0.207032 0.237938 0.247695 0.196696 0.185606 0.252876 0.187150 0.200067 0.267556 0.199298 0.190679 0.347209 0.224198 0.217564 0.217037 0.207374 0.212937 0.192748 0.202924 0.254458 0.251584 0.197921 0.186007 0.193366 0.193048 0.217375 0.207735 0.210205 0.374183 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.122432 -0.196245 -0.043938 -0.232333 0.119844 0.144188 -0.027448 -0.033175 -0.048609 0.085195 0.007512 0.041172 -0.000089 0.036292 0.016207 0.020678 0.057648 -0.055593 0.014993 0.017291 0.043725 0.042728 0.170483 -0.058093 0.00000 -1.89520460e+00 -7.89503489e-01 -4.10917139e-02 2.75097215e+02 9.24436346e+00 2.24991176e+02 1.26403790e+01 9.52471545e+00 1.92105591e+02 -6.1123 -0.0012 -0.0008 0.0008 1.4399 7.1835 9.9074 15.3340 17.0887 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 9.6774 15.3029 16.9297 24.8405 28.6925 41.2213 43.9944 46.7014 57.6885 66.0864 70.3509 91.6729 104.4586 108.6316 118.0485 128.7816 136.1246 145.4017 151.3912 158.3540 197.7887 199.2819 210.6519 227.5518 236.7225 262.3675 285.6051 311.1027 320.2896 341.7302 362.9451 382.8193 403.9755 423.0981 471.3058 479.1314 489.7718 501.8404 521.1117 544.2399 563.4310 588.7307 615.4465 639.5845 671.2787 715.1739 723.7244 727.8039 741.2339 772.6717 776.6507 803.3651 827.3427 849.0024 856.8317 862.5041 880.9260 895.3027 912.8680 920.0337 958.8298 971.2003 979.1928 985.5155 990.9728 1004.8645 1008.5142 1011.9459 1030.8398 1041.2011 1054.2087 1061.2403 1067.3965 1071.4579 1081.5407 1085.8922 1093.6483 1103.5117 1112.6130 1115.5356 1128.2331 1140.8284 1150.8640 1161.4750 1174.8520 1188.8363 1203.7350 1214.0993 1215.3939 1220.3964 1227.2821 1242.0170 1246.4620 1253.1506 1270.2449 1272.2655 1277.2845 1278.0609 1282.2860 1284.7552 1286.0769 1288.4243 1289.2225 1292.1578 1297.7145 1308.3981 1309.0964 1322.2338 1330.7744 1336.2494 1343.6977 1352.4583 1356.9907 1361.0914 1367.1448 1373.7344 1389.3121 1428.6190 1436.9838 1454.2455 1459.3414 1463.0028 1464.3723 1466.3931 1468.2131 1476.8406 1478.1545 1479.3401 1479.7114 1487.8224 1488.4161 1646.0885 1669.1081 1673.7868 2938.4034 2945.5875 2948.0387 2952.3434 2952.9896 2954.4993 2957.3391 2963.1423 2963.9010 2970.2783 2971.9781 2974.8007 2984.6518 2986.1738 2988.5103 2993.7814 2995.3846 3005.6814 3011.7985 3012.6997 3014.1390 3022.1229 3030.0792 3037.9777 3051.5314 3056.3741 3060.4826 3062.7787 3068.1369 3072.1002 3081.2034 3096.0590 3510.1168 3568.4449 5.2437 9.5131 4.5903 4.2143 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