Gaussian 09 GINC-KIMIK2080 CBGUSER 000255845 EM64L-G09RevD.01 12-Feb-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 400.3835999999999 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,5,6,7,8,9,10,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:44SSSSO1O1O1O1O1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s4;s4;s1s2;s3s4;s13s14;;s13s16;s14s16;s1;s2s19;s3;s4s21;s16;s16;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12733.inp" -scrdir="/scratch/" chk=000255845.chk nprocshared=4 mem=3GB #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 000255845 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 32 32 32 32 16 16 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 13 13 14 14 15 15 16 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 5 6 13 19 7 8 13 20 9 10 14 21 11 12 14 22 15 17 15 18 25 26 17 18 23 24 27 28 29 30 20 31 32 33 34 22 35 36 37 38 39 40 41 42 43 44 1.4539 1.4435 1.7796 1.7746 1.4419 1.4413 1.7925 1.7765 1.448 1.4479 1.7937 1.7694 1.4376 1.4528 1.8221 1.7977 1.5353 1.5293 1.5355 1.5301 1.1286 1.1184 1.5621 1.5554 1.5377 1.5413 1.1124 1.1156 1.1175 1.1181 1.5111 1.1155 1.115 1.1123 1.1145 1.5088 1.1116 1.112 1.1119 1.1104 1.0993 1.0955 1.0985 1.0951 1.1016 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 13 7 7 7 8 8 13 9 9 9 10 10 14 11 11 11 12 12 14 1 1 1 2 2 15 3 3 3 4 4 15 13 13 13 14 14 25 17 17 17 18 18 23 13 13 13 16 16 27 14 14 14 16 16 29 1 1 1 20 20 31 2 2 2 19 19 33 3 3 3 22 22 35 4 4 4 21 21 37 16 16 16 39 39 40 16 16 16 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 23 23 23 24 24 24 24 24 24 6 13 19 13 19 19 8 13 20 13 20 20 10 14 21 14 21 21 12 14 22 14 22 22 2 15 17 15 17 17 4 15 18 15 18 18 14 25 26 25 26 26 18 23 24 23 24 24 16 27 28 27 28 28 16 29 30 29 30 30 20 31 32 31 32 32 19 33 34 33 34 34 22 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.18 108.3947 109.5532 111.1918 107.6356 100.4097 119.799 110.2924 108.344 109.3338 109.2834 97.4647 118.5447 110.3438 109.0194 110.1567 108.3031 98.5865 124.93 112.6266 104.6642 108.4086 104.4333 97.7661 108.4614 112.153 109.3658 107.7408 109.9705 109.1229 108.8435 109.2715 107.7883 108.9482 109.3793 112.5437 114.9059 106.7903 110.2035 109.8932 110.3598 104.0747 113.2036 108.9103 108.4317 110.1188 107.0416 109.0397 114.5302 109.7052 110.104 108.4013 109.7637 103.7752 115.7605 110.5381 110.7215 109.1045 107.9588 101.8178 111.2963 110.5577 110.7363 110.1373 110.8449 102.9801 109.9479 111.3842 111.3314 110.4142 110.9482 102.6399 107.3584 112.5513 111.7444 111.7007 110.6875 102.8459 110.2236 111.0663 110.0198 111.5142 110.7566 103.069 111.7682 111.7064 112.7871 106.6583 106.8719 106.6654 111.8495 111.6345 111.7401 107.5744 106.9097 106.8406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 19 19 19 5 5 5 6 6 6 13 13 13 7 7 7 8 8 8 20 20 20 7 7 7 8 8 8 13 13 13 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 14 14 14 11 11 11 12 12 12 22 22 22 11 11 11 12 12 12 14 14 14 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 15 15 15 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 15 15 15 18 18 18 23 23 23 24 24 24 17 17 17 23 23 23 24 24 24 17 17 17 18 18 18 24 24 24 17 17 17 18 18 18 23 23 23 1 1 1 31 31 31 32 32 32 3 3 3 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 2 15 17 2 15 17 2 15 17 20 31 32 20 31 32 20 31 32 1 15 17 1 15 17 1 15 17 19 33 34 19 33 34 19 33 34 4 15 18 4 15 18 4 15 18 22 35 36 22 35 36 22 35 36 3 15 18 3 15 18 3 15 18 21 37 38 21 37 38 21 37 38 14 25 26 14 25 26 14 25 26 16 27 28 16 27 28 16 27 28 13 25 26 13 25 26 13 25 26 16 29 30 16 29 30 16 29 30 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 33 34 2 33 34 2 33 34 4 37 38 4 37 38 4 37 38 -127.7762 -8.9098 112.2898 100.7176 -140.4159 -19.2164 -12.9606 105.9058 -132.8946 103.3893 -19.3505 -132.8344 -126.9109 110.3493 -3.1346 -10.5472 -133.287 113.2291 140.495 18.8809 -99.9493 -85.7765 152.6094 33.7793 27.7355 -93.8786 147.2913 -150.1495 87.1245 -26.7792 77.73 -44.9959 -158.8996 -35.8224 -158.5484 87.5479 -134.4764 -15.6084 106.9877 92.7592 -148.3729 -25.7767 -20.4289 98.4391 -138.9648 154.0928 30.7751 -84.3632 -75.6372 161.0452 45.9068 39.0089 -84.3088 160.5529 -110.298 130.6317 7.2332 107.2826 -11.7876 -135.1861 -0.8078 -119.878 116.7234 143.0411 18.9355 -94.5335 -84.233 151.6614 38.1924 27.1255 -96.9801 149.5509 60.2237 -177.6383 -65.1988 179.5137 -58.3483 54.0912 -61.1155 61.0225 173.462 -76.5184 161.3396 47.7345 164.4785 42.3365 -71.2685 46.5001 -75.6419 170.753 139.9055 19.4602 -94.7533 -101.2917 138.2631 24.0495 20.1997 -100.2456 145.5408 -87.0323 148.2965 36.238 154.7756 30.1045 -81.9541 33.53 -91.1412 156.8003 4.3177 127.1668 -120.1158 -118.5325 4.3166 117.034 122.9354 -114.2155 -1.4981 -46.5509 78.8572 -171.2595 75.6274 -158.9645 -49.0812 -165.9701 -40.5621 69.3212 170.7105 -69.8703 50.2642 46.0275 165.4467 -74.4188 -71.1398 48.2794 168.4139 -178.0717 -57.4742 62.1092 -55.6238 64.9737 -175.443 63.4782 -175.9243 -56.3409 30.6888 153.9849 -92.9056 153.67 -83.034 30.0756 -93.0258 30.2703 143.3798 -43.7656 80.081 -165.7563 80.0731 -156.0803 -41.9176 -165.9694 -42.1228 72.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 97580 LenC2= 17772 LenP2D= 53603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.20D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00259 0.00288 0.00330 0.00371 0.00402 0.00587 0.00640 0.00891 0.02026 0.02534 0.02657 0.02805 0.02956 0.03029 0.03195 0.03592 0.04073 0.04433 0.04595 0.04685 0.04819 0.04837 0.04945 0.04969 0.05119 0.05296 0.05387 0.05499 0.05513 0.05551 0.05603 0.05868 0.05993 0.06174 0.06223 0.06589 0.06704 0.06892 0.07396 0.07512 0.07736 0.07773 0.07884 0.08129 0.08283 0.08370 0.08416 0.08485 0.08945 0.09062 0.09352 0.09530 0.09604 0.09644 0.09787 0.09940 0.10028 0.10145 0.10245 0.10479 0.11037 0.11236 0.12136 0.13114 0.13296 0.14076 0.14438 0.15018 0.15838 0.16002 0.16024 0.16047 0.16124 0.16320 0.16421 0.17485 0.17853 0.18478 0.20124 0.20442 0.21091 0.23487 0.25210 0.25445 0.26294 0.26652 0.27192 0.27579 0.27949 0.28193 0.28950 0.29274 0.29916 0.30127 0.30522 0.30677 0.31484 0.31507 0.31858 0.31921 0.32082 0.32156 0.32214 0.32305 0.32391 0.32426 0.32487 0.32511 0.32626 0.32844 0.33311 0.33599 0.33839 0.34212 0.34245 0.34303 0.34389 0.44318 0.93770 0.94888 0.96666 0.97460 0.98447 0.99501 1.01170 RFO step: Lambda=-9.25423618D-07. 1 2 3 0.00182622 0.00000177 0.00000000 0.00000125 0.00000064 0.00000064 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 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 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 3.09004 3.08051 3.87870 3.71299 3.08204 3.09458 3.88359 3.70792 3.08135 3.09532 3.88882 3.71066 3.08002 3.09110 3.86754 3.70826 2.86921 2.84928 2.86987 2.85056 2.12075 2.11887 2.94367 2.94459 2.92956 2.92578 2.09696 2.10103 2.10093 2.09687 2.85269 2.08073 2.07931 2.08045 2.07985 2.85335 2.07977 2.08031 2.07948 2.08080 2.08685 2.08671 2.09123 2.08873 2.08985 2.08867 2.14277 1.85691 1.84675 1.91439 1.90781 1.75552 2.13684 1.90847 1.91154 1.86303 1.84369 1.76349 2.13630 1.90686 1.91486 1.86390 1.84323 1.76161 2.14385 1.91655 1.91026 1.85758 1.84213 1.75277 1.73639 1.89598 1.87846 1.87651 1.89170 2.14204 1.73768 1.87635 1.88908 1.89698 1.88151 2.14010 1.97443 1.90324 1.92233 1.90398 1.92257 1.83164 1.87517 1.94817 1.89029 1.94776 1.88894 1.91155 1.96381 1.91424 1.89245 1.90846 1.91357 1.86886 1.96429 1.89279 1.91450 1.91248 1.90669 1.87073 1.85655 1.79261 1.83997 1.98553 2.00374 1.96211 1.86034 1.79440 1.83468 1.98962 1.99714 1.96458 1.85730 1.83372 1.79622 1.99623 1.99006 1.96696 1.85522 1.84282 1.79399 2.00345 1.98476 1.96082 1.92434 1.92386 1.98289 1.89493 1.86702 1.86765 1.93011 1.94888 1.93019 1.88684 1.87909 1.88649 -1.67537 0.28346 2.63784 2.25528 -2.06908 0.28530 0.24649 2.20531 -1.72349 1.16294 -0.92775 -2.98535 -2.78057 1.41193 -0.64567 -0.76683 -2.85752 1.36807 2.19974 0.22570 -2.12382 -1.73838 2.57076 0.22124 0.18514 -1.78890 2.14477 -2.73626 1.44915 -0.60984 1.21449 -0.88329 -2.94228 -0.72394 -2.82172 1.40248 -2.18595 -0.21032 2.13454 1.75342 -2.55413 -0.20927 -0.16914 1.80649 -2.13183 2.72598 0.60264 -1.45939 -1.22339 2.93645 0.87442 0.71513 -1.40821 2.81295 -2.27643 2.04721 -0.30783 1.65060 -0.30894 -2.66399 -0.26540 -2.22494 1.70320 2.80095 0.66558 -1.39234 -1.14289 3.00492 0.94700 0.78519 -1.35019 2.87508 2.05026 -2.11095 -0.10976 -2.36913 -0.24716 1.75403 -0.15978 1.96219 -2.31980 -2.64518 1.50964 -0.52559 1.77519 -0.35318 -2.38841 -0.42748 -2.55585 1.69211 2.36182 0.24027 -1.76148 -2.05574 2.10589 0.10415 0.15816 -1.96339 2.31805 -1.76772 2.39670 0.35890 2.65097 0.53221 -1.50559 0.43031 -1.68845 2.55693 0.98571 3.11735 -1.12180 -1.15499 0.97665 3.02068 3.02246 -1.12908 0.91495 -0.98749 1.12001 -3.11853 1.15346 -3.02221 -0.97758 -3.02513 -0.91762 1.12701 3.13535 -1.05599 1.03992 1.03674 3.12859 -1.05870 -1.05457 1.03727 3.13317 -3.11624 -1.01439 1.08706 -1.08839 1.01345 3.11491 1.03860 3.14045 -1.04128 0.94611 2.91307 -1.07387 2.90658 -1.40964 0.88660 -1.08155 0.88541 -3.10154 -0.95240 1.07775 -2.91335 1.06395 3.09410 -0.89700 -2.91993 -0.88979 1.40230 0.00013 -0.00014 -0.00012 -0.00008 -0.00008 0.00005 0.00021 -0.00006 -0.00001 -0.00014 0.00001 -0.00005 -0.00001 -0.00011 0.00012 0.00008 0.00003 0.00000 0.00009 0.00007 0.00001 0.00001 0.00009 0.00004 0.00011 -0.00007 -0.00001 -0.00003 -0.00004 0.00004 -0.00008 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00004 0.00000 0.00001 0.00003 0.00005 -0.00006 0.00001 -0.00002 -0.00004 0.00002 -0.00004 0.00007 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00007 0.00001 0.00006 0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00006 -0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00004 0.00003 0.00000 0.00004 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00005 0.00000 0.00001 0.00004 0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 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-0.00054 -0.00006 0.00005 0.00021 0.00014 0.00001 -0.00003 -0.00026 0.00024 -0.00011 0.00001 -0.00012 0.00001 0.00000 0.00002 0.00009 0.00200 0.00163 0.00257 0.00170 0.00132 0.00226 0.00118 0.00081 0.00174 -0.00215 -0.00199 -0.00236 -0.00195 -0.00179 -0.00216 -0.00148 -0.00132 -0.00169 -0.00028 -0.00044 -0.00033 -0.00060 -0.00077 -0.00065 -0.00070 -0.00087 -0.00075 0.00024 0.00065 0.00005 0.00019 0.00061 0.00001 0.00021 0.00062 0.00002 -0.00116 -0.00109 -0.00083 -0.00143 -0.00136 -0.00109 -0.00119 -0.00113 -0.00086 0.00072 0.00024 0.00036 0.00048 0.00000 0.00012 0.00054 0.00006 0.00018 0.00123 0.00129 0.00138 0.00132 0.00139 0.00148 0.00143 0.00149 0.00158 -0.00121 -0.00129 -0.00139 -0.00156 -0.00164 -0.00175 -0.00145 -0.00153 -0.00164 -0.00045 -0.00049 -0.00047 -0.00077 -0.00081 -0.00079 -0.00146 -0.00150 -0.00148 0.00003 -0.00015 -0.00021 0.00047 0.00028 0.00022 0.00110 0.00092 0.00086 0.00247 0.00243 0.00235 0.00213 0.00209 0.00200 0.00192 0.00189 0.00180 -0.00234 -0.00234 -0.00209 -0.00194 -0.00194 -0.00169 -0.00194 -0.00193 -0.00168 -0.00102 -0.00078 -0.00084 -0.00120 -0.00096 -0.00102 -0.00110 -0.00086 -0.00092 0.00133 0.00126 0.00098 0.00141 0.00134 0.00107 0.00144 0.00136 0.00109 0.00117 0.00094 0.00079 0.00080 0.00057 0.00042 0.00091 0.00068 0.00053 0.00004 -0.00003 0.00001 0.00028 0.00021 0.00025 0.00027 0.00019 0.00024 0.00090 0.00095 0.00078 0.00148 0.00154 0.00136 0.00059 0.00064 0.00047 0.00089 0.00120 0.00150 0.00154 0.00185 0.00215 0.00146 0.00177 0.00208 3.09019 3.08051 3.87787 3.71151 3.08205 3.09461 3.88476 3.70752 3.08142 3.09530 3.88821 3.71037 3.08013 3.09082 3.86768 3.70870 2.86916 2.84904 2.87022 2.85064 2.12071 2.11890 2.94386 2.94464 2.92968 2.92564 2.09694 2.10103 2.10085 2.09695 2.85291 2.08073 2.07934 2.08043 2.07983 2.85333 2.07974 2.08034 2.07943 2.08078 2.08681 2.08681 2.09124 2.08872 2.08985 2.08870 2.14311 1.85646 1.84611 1.91468 1.90816 1.75554 2.13662 1.90836 1.91203 1.86309 1.84365 1.76331 2.13650 1.90688 1.91459 1.86389 1.84283 1.76214 2.14380 1.91653 1.91018 1.85756 1.84182 1.75339 1.73611 1.89633 1.87866 1.87618 1.89124 2.14241 1.73729 1.87639 1.88944 1.89718 1.88125 2.14007 1.97417 1.90339 1.92226 1.90400 1.92276 1.83162 1.87552 1.94804 1.89010 1.94778 1.88880 1.91163 1.96393 1.91436 1.89236 1.90848 1.91337 1.86890 1.96476 1.89255 1.91457 1.91237 1.90659 1.87060 1.85651 1.79329 1.84040 1.98512 2.00339 1.96202 1.85989 1.79483 1.83508 1.98925 1.99699 1.96481 1.85735 1.83414 1.79578 1.99644 1.98990 1.96687 1.85523 1.84310 1.79345 2.00340 1.98482 1.96103 1.92448 1.92387 1.98286 1.89466 1.86726 1.86754 1.93012 1.94876 1.93020 1.88684 1.87911 1.88658 -1.67337 0.28509 2.64040 2.25698 -2.06775 0.28756 0.24766 2.20612 -1.72175 1.16078 -0.92975 -2.98771 -2.78252 1.41013 -0.64783 -0.76831 -2.85884 1.36638 2.19946 0.22525 -2.12415 -1.73899 2.56999 0.22059 0.18444 -1.78977 2.14402 -2.73602 1.44980 -0.60979 1.21469 -0.88268 -2.94227 -0.72373 -2.82110 1.40250 -2.18711 -0.21141 2.13372 1.75200 -2.55549 -0.21036 -0.17033 1.80536 -2.13269 2.72670 0.60287 -1.45903 -1.22291 2.93644 0.87454 0.71567 -1.40815 2.81313 -2.27521 2.04851 -0.30645 1.65192 -0.30755 -2.66251 -0.26397 -2.22344 1.70479 2.79975 0.66429 -1.39373 -1.14446 3.00327 0.94525 0.78374 -1.35172 2.87344 2.04981 -2.11144 -0.11022 -2.36990 -0.24797 1.75325 -0.16124 1.96069 -2.32128 -2.64515 1.50948 -0.52580 1.77565 -0.35290 -2.38818 -0.42638 -2.55493 1.69297 2.36429 0.24270 -1.75913 -2.05361 2.10799 0.10615 0.16008 -1.96150 2.31985 -1.77006 2.39436 0.35681 2.64903 0.53027 -1.50728 0.42838 -1.69039 2.55525 0.98469 3.11657 -1.12264 -1.15619 0.97569 3.01966 3.02137 -1.12994 0.91403 -0.98616 1.12127 -3.11755 1.15488 -3.02087 -0.97651 -3.02369 -0.91626 1.12810 3.13653 -1.05505 1.04070 1.03754 3.12916 -1.05828 -1.05366 1.03795 3.13370 -3.11620 -1.01442 1.08707 -1.08811 1.01366 3.11516 1.03887 3.14064 -1.04104 0.94701 2.91402 -1.07310 2.90807 -1.40810 0.88796 -1.08096 0.88606 -3.10107 -0.95151 1.07894 -2.91185 1.06549 3.09595 -0.89485 -2.91847 -0.88802 1.40438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000036 0.008409 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.690408e-06 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 13 13 14 14 15 15 16 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 5 6 13 19 7 8 13 20 9 10 14 21 11 12 14 22 15 17 15 18 25 26 17 18 23 24 27 28 29 30 20 31 32 33 34 22 35 36 37 38 39 40 41 42 43 44 1.6352 1.6301 2.0525 1.9648 1.6309 1.6376 2.0551 1.9621 1.6306 1.638 2.0579 1.9636 1.6299 1.6357 2.0466 1.9623 1.5183 1.5078 1.5187 1.5085 1.1223 1.1213 1.5577 1.5582 1.5503 1.5483 1.1097 1.1118 1.1118 1.1096 1.5096 1.1011 1.1003 1.1009 1.1006 1.5099 1.1006 1.1009 1.1004 1.1011 1.1043 1.1042 1.1066 1.1053 1.1059 1.1053 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 6 6 13 7 7 7 8 8 13 9 9 9 10 10 14 11 11 11 12 12 14 1 1 1 2 2 15 3 3 3 4 4 15 13 13 13 14 14 25 17 17 17 18 18 23 13 13 13 16 16 27 14 14 14 16 16 29 1 1 1 20 20 31 2 2 2 19 19 33 3 3 3 22 22 35 4 4 4 21 21 37 16 16 16 39 39 40 16 16 16 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 23 23 23 24 24 24 24 24 24 6 13 19 13 19 19 8 13 20 13 20 20 10 14 21 14 21 21 12 14 22 14 22 22 2 15 17 15 17 17 4 15 18 15 18 18 14 25 26 25 26 26 18 23 24 23 24 24 16 27 28 27 28 28 16 29 30 29 30 30 20 31 32 31 32 32 19 33 34 33 34 34 22 35 36 35 36 36 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 122.7718 106.393 105.811 109.6866 109.3093 100.5837 122.4317 109.3473 109.523 106.7437 105.6356 101.0408 122.4011 109.2548 109.7131 106.7934 105.6093 100.9328 122.8335 109.8102 109.4498 106.4314 105.5462 100.4265 99.488 108.6316 107.6278 107.5158 108.3867 122.7297 99.5618 107.5071 108.2363 108.689 107.8025 122.6188 113.1264 109.0477 110.1412 109.0902 110.1552 104.9452 107.4394 111.6221 108.3056 111.5983 108.2286 109.5236 112.5182 109.6776 108.4293 109.3466 109.6397 107.0781 112.5455 108.4491 109.6927 109.5773 109.2453 107.1849 106.3725 102.7092 105.4226 113.7628 114.8058 112.4204 106.5893 102.8117 105.1196 113.9967 114.4278 112.5619 106.4154 105.0647 102.9156 114.3754 114.0218 112.6984 106.2964 105.5861 102.788 114.7895 113.7186 112.3468 110.2563 110.229 113.6112 108.5712 106.9725 107.0086 110.5874 111.6626 110.5919 108.1081 107.6637 108.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 5 5 5 6 6 6 19 19 19 5 5 5 6 6 6 13 13 13 7 7 7 8 8 8 20 20 20 7 7 7 8 8 8 13 13 13 9 9 9 10 10 10 21 21 21 9 9 9 10 10 10 14 14 14 11 11 11 12 12 12 22 22 22 11 11 11 12 12 12 14 14 14 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 15 15 15 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 15 15 15 18 18 18 23 23 23 24 24 24 17 17 17 23 23 23 24 24 24 17 17 17 18 18 18 24 24 24 17 17 17 18 18 18 23 23 23 1 1 1 31 31 31 32 32 32 3 3 3 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 2 15 17 2 15 17 2 15 17 20 31 32 20 31 32 20 31 32 1 15 17 1 15 17 1 15 17 19 33 34 19 33 34 19 33 34 4 15 18 4 15 18 4 15 18 22 35 36 22 35 36 22 35 36 3 15 18 3 15 18 3 15 18 21 37 38 21 37 38 21 37 38 14 25 26 14 25 26 14 25 26 16 27 28 16 27 28 16 27 28 13 25 26 13 25 26 13 25 26 16 29 30 16 29 30 16 29 30 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 33 34 2 33 34 2 33 34 4 37 38 4 37 38 4 37 -95.9917 16.2408 151.1368 129.218 -118.5494 16.3466 14.1226 126.3552 -98.7488 66.6314 -53.1564 -171.0479 -159.3149 80.8974 -36.9942 -43.9361 -163.7239 78.3846 126.0358 12.9315 -121.686 -99.602 147.2937 12.6762 10.6079 -102.4965 122.886 -156.776 83.03 -34.9413 69.5853 -50.6087 -168.58 -41.4788 -161.6728 80.3559 -125.2457 -12.0506 122.3003 100.4638 -146.341 -11.9902 -9.6907 103.5044 -122.1447 156.1873 34.5284 -83.6169 -70.0952 168.2459 50.1006 40.9741 -80.6848 161.1699 -130.43 117.2967 -17.6374 94.5723 -17.701 -152.6351 -15.2063 -127.4795 97.5863 160.4829 38.1348 -79.7749 -65.4828 172.1691 54.2593 44.9879 -77.3602 164.7301 117.4714 -120.9487 -6.2886 -135.7412 -14.1613 100.4987 -9.1548 112.4252 -132.9148 -151.5578 86.4958 -30.114 101.7106 -20.2358 -136.8456 -24.4931 -146.4395 96.9507 135.3225 13.7665 -100.9252 -117.7851 120.6589 5.9672 9.062 -112.4941 132.8143 -101.2829 137.3207 20.5634 151.8896 30.4932 -86.2642 24.6552 -96.7412 146.5015 56.4769 178.6108 -64.2745 -66.1761 55.9577 173.0724 173.1745 -64.6917 52.423 -56.5792 64.1721 -178.6788 66.0886 -173.1601 -56.011 -173.3272 -52.5759 64.5731 179.6425 -60.5037 59.5828 59.4009 179.2547 -60.6588 -60.4226 59.4312 179.5177 -178.5474 -58.1204 62.2841 -62.3604 58.0666 178.4711 59.5075 179.9345 -59.6609 54.208 166.9069 -61.5285 166.535 -80.7661 50.7985 -61.9684 50.7305 -177.7049 -54.5684 61.7503 -166.9227 60.9599 177.2787 -51.3943 -167.2998 -50.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 400.3835999999999 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,5,6,7,8,9,10,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:44SSSSO1O1O1O1O1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s4;s4;s1s2;s3s4;s13s14;;s13s16;s14s16;s1;s2s19;s3;s4s21;s16;s16;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898376 0.000000 4.996992 5.293286 0.000000 3.552676 5.079249 2.940876 0.000000 1.453886 3.942338 4.538943 2.383200 0.000000 1.443469 3.712803 5.858034 4.609054 2.485865 0.000000 4.044632 1.441919 5.066488 5.328835 4.787580 5.028817 0.000000 3.519724 1.441342 6.327878 6.254586 4.833025 3.806116 2.494445 0.000000 5.460279 4.955504 1.448032 4.052744 5.315968 6.349893 4.417644 5.932892 0.000000 5.751192 6.400518 1.447904 3.653490 5.242209 6.352052 6.324233 7.275252 2.489363 0.000000 3.805530 5.963771 3.864522 1.437569 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7.177179 1.100567 2.205178 5.883854 7.135186 3.657223 3.605998 7.145843 6.609078 5.156745 4.719744 8.178729 8.365692 8.074351 6.598798 0.000000 7.613590 7.346770 2.456400 3.814086 7.134981 8.441486 6.598640 8.514706 3.279808 2.914283 5.037107 4.334352 6.315061 4.012176 4.887834 6.098057 6.884533 4.881247 9.007963 8.516985 1.100854 2.201155 5.993448 7.185204 4.710621 5.013714 7.805072 7.324935 5.430241 4.492595 9.646556 9.580224 9.365176 8.069320 1.832529 0.000000 6.934245 7.444223 3.024295 2.494398 6.706280 7.282183 7.245382 8.403697 4.566867 2.977571 2.960879 3.766571 5.840205 3.339101 4.684690 5.175343 6.012891 3.659575 8.657050 8.590302 2.210003 1.100413 5.671908 5.908372 5.075907 4.831022 7.057506 6.108057 3.737823 3.234769 9.278838 9.073850 9.558367 8.339305 3.144340 2.568657 0.000000 6.954421 7.830494 3.814715 2.453511 6.309612 7.439566 7.565518 9.034673 5.021283 4.386933 3.238029 2.941556 6.264150 4.001580 4.951309 6.302484 6.787515 4.800069 8.698136 8.627081 2.197699 1.101113 6.844666 7.234748 5.330367 4.682682 7.869670 6.813929 4.776532 4.704545 9.139231 9.297912 9.645907 8.174449 2.560086 2.729849 1.828865 0.000000 6.103841 4.642249 3.498424 5.372625 6.914275 6.558615 4.620715 4.648166 3.881720 3.010179 5.855940 6.451502 4.105170 3.504505 4.086785 2.192771 3.528997 2.815162 6.897074 6.544799 5.380426 5.709263 1.104313 2.777197 4.014614 5.185120 3.796680 4.364548 3.795494 2.564497 7.942083 6.807820 7.061272 6.885322 5.955160 5.723003 5.431209 6.803454 0.000000 5.393520 3.530784 4.634484 6.105001 6.474148 5.857995 3.897210 3.062336 4.628853 4.613004 6.563825 6.925636 3.519365 4.111434 4.099385 2.192367 2.823729 3.528866 5.754162 5.417119 6.539619 6.878625 1.104240 2.768586 4.028265 5.198210 2.575688 3.801124 4.363199 3.790510 6.846926 5.489493 5.764557 5.983267 6.893456 7.050195 6.769414 7.928676 1.793206 0.000000 4.887807 3.039781 3.043862 4.889603 5.566234 5.708642 2.865639 3.449733 2.876586 3.439935 5.716774 5.563798 2.841397 2.849251 2.791348 2.236559 2.868860 2.877033 5.501978 4.941199 4.949159 5.499074 1.106633 3.524405 2.466645 3.891029 3.149485 3.910242 3.915770 3.161887 6.531540 5.585336 5.472532 5.192375 5.206457 5.480307 5.570286 6.532855 1.776969 1.777324 0.000000 6.264521 5.870582 5.026292 5.567866 7.336759 6.056629 6.442340 5.585885 5.941641 4.338845 5.301008 6.923533 4.721403 4.215762 5.067974 2.195976 3.493368 2.778068 7.328617 7.500454 6.516364 6.229955 2.774580 1.105309 5.526855 6.020708 3.800514 3.716910 3.036121 2.583372 8.295238 7.015947 8.115548 8.000485 7.221320 6.988103 5.696358 7.216550 2.562529 3.114464 3.808602 0.000000 5.184709 5.592650 5.588553 5.188110 6.381871 4.614603 6.531874 5.331158 6.533734 5.319180 4.623459 6.405407 4.138444 4.138817 4.776540 2.210026 2.760368 2.758681 6.365941 6.871804 6.860639 6.341226 3.509736 1.105902 5.523496 5.540107 3.147372 2.460784 2.458649 3.142796 7.220389 5.996131 7.568338 7.424103 7.420861 7.551439 5.953904 7.196077 3.798308 3.792251 4.404364 1.790132 0.000000 5.568659 5.034646 5.863794 6.265829 6.914315 5.286424 5.939405 4.359239 6.444947 5.563887 6.063926 7.354690 4.216164 4.722558 5.068729 2.196008 2.778673 3.492886 6.261654 6.535418 7.489700 7.304336 2.775892 1.105274 5.527540 6.021305 2.587212 3.035329 3.715407 3.797544 7.249493 5.745497 7.013847 7.232110 7.999693 8.098818 6.972885 8.272937 3.129251 2.554521 3.805628 1.784579 1.789876 0.000000 0.2630796 0.1555035 0.1377779 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= 302 303 304 305 305 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 97580 LenC2= 17304 LenP2D= 51015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.83D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 304 305 305 305 305 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2659.18292252480 -2658.30234813490 0.880574389900 -2660.08557472647 -1.783226591569 -2660.11808373951 -0.032509013045 -2660.51229892328 -0.394215183770 -2660.74733305562 -0.235034132338 -2660.75588382750 -0.008550771879 -2660.75915102628 -0.003267198785 -2660.75933774069 -0.000186714410 -2660.75938155926 -0.000043818569 -2660.75938837568 -0.000006816424 -2660.75887263152 0.000515744164 -2660.75887592989 -0.000003298373 -2660.75887456711 0.000001362787 -2660.75887724689 -0.000002679784 -2660.75887735505 -0.000000108161 -2660.75887736361 -0.000000008555 -2660.75887736474 -0.000000001137 -2660.75887736497 -0.000000000229 -2660.75887736517 -0.000000000195 -2660.75887736505 0.000000000120 -2660.75887737 21 2.657777737014e+03 -1.346732397821e+04 4.555542654905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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. -1.42984661e-02 -1.45988991e+00 5.39542462e-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 16 16 16 16 8 8 8 8 8 8 8 8 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 -0.051589601 -0.011570027 0.093523896 0.033512982 -0.086358263 -0.069793365 -0.022052764 -0.107315846 -0.004933322 0.064970626 0.064212576 0.063387889 0.115622110 -0.102872093 -0.037830942 -0.071826309 0.107693787 -0.146595663 0.077050222 0.000253327 0.181739129 -0.142323317 0.130585114 -0.047931624 -0.060181312 0.086512636 0.160413928 0.117928689 0.089924178 -0.118684542 0.026816625 -0.015591608 -0.197440099 -0.092760772 -0.122278756 0.104740625 0.070808287 0.049769094 0.007816655 -0.073002116 0.038557300 -0.021896042 -0.002720712 -0.008226264 0.021580967 0.002225604 0.001674386 -0.002058626 -0.016741871 0.014414896 -0.003893893 0.004063383 0.001561525 -0.023410610 -0.062947097 -0.048272102 0.009857290 -0.022751571 -0.072226241 0.002124900 0.033993603 -0.059148852 0.030434904 0.067983028 -0.016456855 0.012448176 0.005571869 0.005005830 0.004079788 -0.002444832 -0.003781582 -0.006587820 -0.000604317 -0.004494540 -0.010565282 0.003371835 0.004420173 -0.005966537 0.000866221 -0.006199569 0.001085499 0.004975996 -0.004714323 0.002853786 0.001494521 -0.000614246 0.008555390 -0.004665955 -0.001509320 0.007250082 0.009289439 0.009496406 0.000708605 0.011328052 0.009058785 0.000086594 0.004204715 0.011523697 -0.001673715 0.005095388 0.012944154 -0.001446674 -0.008331237 0.008638415 -0.005998727 -0.005576084 0.008897348 -0.006504417 -0.010762700 0.006222737 -0.001176490 -0.010935337 0.003388053 -0.000207232 0.002540586 -0.000560706 -0.002279132 -0.006089179 0.004625127 -0.000899471 0.000937953 -0.001582730 0.004180870 0.007349240 0.001225515 -0.002296924 -0.000616135 -0.002716913 0.000046548 -0.003077756 0.005885778 0.003155627 0.197440099 0.053679468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2661.10655341537 -2661.10661710930 -0.000063693929 -2661.10659342739 0.000023681911 -2661.10661862587 -0.000025198476 -2661.10699090325 -0.000372277381 -2661.10698716512 0.000003738127 -2661.10699143087 -0.000004265747 -2661.10699230379 -0.000000872925 -2661.10699371550 -0.000001411711 -2661.10699373900 -0.000000023495 -2661.10699374245 -0.000000003456 -2661.10699374321 -0.000000000759 -2661.10699374342 -0.000000000205 -2661.10699374344 -0.000000000026 -2661.10699374347 -0.000000000028 -2661.10699374 15 2.651973809886e+03 -1.288879805215e+04 4.271580764033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.59231 1.79762 1.79640 1.79688 0.20950 0.20969 0.20893 0.70340 0.68696 0.70075 0.46453 0.43213 0.35978 0.74107 1.22732 0.97829 1.00533 1.13448 0.59642 1.79771 1.79738 1.79588 0.20999 0.20947 0.20847 0.69976 0.70028 0.69428 0.52065 0.42827 0.29425 1.13289 0.85887 0.98204 1.02252 1.18318 0.94483 1.12190 0.46847 0.34645 0.45104 1.13289 0.85885 0.98339 1.02014 1.22194 1.21323 0.81416 0.50039 0.48671 0.27888 1.13290 0.85884 0.98423 1.02375 1.10673 1.23150 0.90804 0.42967 0.49434 0.33167 1.13288 0.85890 0.97955 1.02284 1.10902 0.98491 1.15997 0.44760 0.36619 0.46846 1.13290 0.85883 0.98429 1.02375 1.12230 1.23255 0.89146 0.43867 0.49445 0.32230 1.13288 0.85890 0.97953 1.02282 1.08973 1.01170 1.15241 0.43699 0.38023 0.46495 1.13289 0.85885 0.98343 1.02018 1.22898 1.21395 0.80638 0.50275 0.48718 0.27580 1.13289 0.85887 0.98194 1.02237 1.17602 0.96835 1.10565 0.46403 0.36028 0.44244 1.17481 0.81346 0.71104 0.84674 0.79675 0.80057 0.80287 0.16475 0.12754 0.17307 1.17481 0.81346 0.71076 0.84740 0.79888 0.79437 0.80784 0.15903 0.13271 0.17280 1.17414 0.81404 0.70339 0.73984 0.79868 0.97463 0.94229 -0.10112 0.27884 0.20076 1.17441 0.81397 0.72637 0.48426 0.81804 0.85060 0.88361 -0.01302 -0.06266 -0.06872 1.17423 0.81406 0.71601 0.69099 0.92087 0.88043 0.88684 0.15689 0.12563 0.14111 1.17423 0.81406 0.71601 0.69022 0.92719 0.87410 0.88625 0.17708 0.10760 0.13995 1.17436 0.81411 0.72850 0.73619 0.79309 0.97389 0.86536 0.11590 0.26899 0.07964 1.17436 0.81410 0.72922 0.73783 0.87460 0.85499 0.90267 0.23099 0.13989 0.08450 1.17436 0.81410 0.72938 0.73809 0.89402 0.83508 0.90219 0.24931 0.12359 0.08178 1.17436 0.81411 0.72833 0.73591 0.78289 0.97702 0.87336 0.10822 0.27731 0.08042 1.17421 0.81426 0.71831 0.74590 0.93812 0.90511 0.87770 0.21355 0.21096 0.14633 1.17425 0.81424 0.72376 0.72697 0.92862 0.90048 0.87935 0.23471 0.19726 0.16627 0.48032 0.13885 0.48109 0.12548 0.49953 0.19046 0.49812 0.19703 0.49825 0.19745 0.49965 0.19109 0.49926 0.17907 0.49974 0.19096 0.49927 0.17939 0.49893 0.18833 0.49875 0.18771 0.49932 0.17993 0.49979 0.19131 0.49922 0.17876 0.50823 0.25331 0.50841 0.25445 0.51045 0.24264 0.50906 0.26433 0.51043 0.26685 0.50909 0.26418 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 S S S S O O O O O O O O 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 0.959054 0.952854 0.952713 0.960701 -0.512192 -0.510597 -0.501665 -0.530317 -0.501502 -0.530130 -0.510384 -0.512848 -0.411613 -0.412064 -0.525486 0.393142 -0.507078 -0.506704 -0.550021 -0.543162 -0.541919 -0.551931 -0.744473 -0.745907 0.380831 0.393430 0.310015 0.304849 0.304300 0.309258 0.321675 0.309299 0.321338 0.312740 0.313540 0.320755 0.308903 0.322023 0.238456 0.237141 0.246914 0.226607 0.222722 0.226734 0.00000 1.79076969e-02 -9.66290619e-02 1.43567244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0455 -0.2456 0.3649 0.4422 -136.3431 -197.4236 -199.3386 -2.9393 -2.8550 -23.3766 41.3587 -19.7218 -21.6369 -2.9393 -2.8550 -23.3766 -14.2805 60.3062 39.1340 9.7181 -117.7816 61.6279 -3.5660 13.2481 9.7877 0.9044 -5403.0032 -3050.9757 -2495.4374 11.0283 -1.9583 74.1547 -211.5720 29.2948 -292.8389 -1602.6135 -1467.9149 -881.7624 -173.9852 22.3161 27.6896 0 -2661.1069937 5.413E-9 7.713E-5 30.7491855,-14.6626929,-16.0864926,-2.1853113,-2.1226346,-17.3799602 C01 [X(C12H20O8S4)] 0.0179077 -0.0966291 0.1435672 @ -0.000149995 0.000289792 -0.000202458 -0.000196868 -0.000003050 0.000202829 0.000122409 -0.000012426 -0.000142231 -0.000088072 -0.000116842 -0.000044181 0.000044602 -0.000091099 0.000090164 0.000036965 -0.000052050 0.000138724 -0.000021137 0.000013232 -0.000078386 -0.000010048 0.000068578 0.000030924 0.000024650 -0.000011859 -0.000000495 -0.000039860 -0.000117175 0.000061395 0.000036908 -0.000035424 0.000007510 0.000034557 0.000086721 -0.000066978 0.000194360 -0.000234321 -0.000236157 -0.000058402 0.000120946 0.000043403 -0.000012971 0.000041969 0.000050716 0.000115028 0.000034984 -0.000185536 -0.000192168 -0.000065378 -0.000000382 -0.000061573 -0.000024154 0.000013383 0.000149337 -0.000004667 0.000103349 0.000172043 -0.000077704 -0.000033558 -0.000044082 -0.000013441 0.000001936 0.000096226 0.000039191 0.000058527 0.000076163 0.000017351 0.000064572 -0.000009028 -0.000060196 -0.000010516 -0.000005980 -0.000034573 0.000017707 -0.000028710 -0.000007608 0.000052955 0.000028326 0.000011168 0.000035492 -0.000007818 0.000026215 0.000024965 0.000021514 0.000012283 0.000034583 0.000022549 0.000037589 -0.000010444 -0.000041748 0.000011958 0.000005442 -0.000010608 0.000008094 0.000009872 -0.000050469 -0.000002680 -0.000034910 -0.000021072 0.000035484 0.000021442 0.000039791 -0.000003334 0.000002112 -0.000001209 0.000041551 -0.000017822 0.000020162 -0.000013730 0.000005996 -0.000027044 -0.000007289 -0.000023028 -0.000080643 0.000052010 -0.000017309 -0.000015312 0.000043944 0.000019986 -0.000036520 0.000011770 -0.000025225 -0.000002523 -0.000008355 0.000006275 -0.000009389 -0.000015580 0.000009793 -0.000012336 0.000008103 0.000015565 400.3835999999999 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,5,6,7,8,9,10,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:44SSSSO1O1O1O1O1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s4;s4;s1s2;s3s4;s13s14;;s13s16;s14s16;s1;s2s19;s3;s4s21;s16;s16;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000255845 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H20O8S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.3835999999999 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,5,6,7,8,9,10,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:44SSSSO1O1O1O1O1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s4;s4;s1s2;s3s4;s13s14;;s13s16;s14s16;s1;s2s19;s3;s4s21;s16;s16;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14571.inp" -scrdir="/scratch/" chk=000255845-Freq.chk nprocshared=4 mem=3GB #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 000255845 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 32 32 32 32 16 16 16 16 16 16 16 16 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000776 0.000132 0.048662 0.015448 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.095022e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3304.1364335552 312 704 312 110 110 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.3835999999999 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,5,6,7,8,9,10,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:44SSSSO1O1O1O1O1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s4;s4;s1s2;s3s4;s13s14;;s13s16;s14s16;s1;s2s19;s3;s4s21;s16;s16;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134795 0.000000 5.785205 5.109500 0.000000 4.621198 5.779696 3.134115 0.000000 1.635182 3.920674 5.719498 4.277564 0.000000 1.630134 4.364036 6.642207 5.033849 2.866508 0.000000 4.328832 1.630947 4.527149 5.900085 4.629546 5.721829 0.000000 3.978193 1.637582 6.130232 6.883646 5.161730 4.749201 2.864672 0.000000 5.902773 4.527957 1.630582 4.318086 5.761569 7.058885 3.491431 5.664762 0.000000 6.882613 6.119382 1.637970 3.990575 7.057302 7.484718 5.649935 6.816916 2.864271 0.000000 5.004962 6.627037 4.376512 1.629876 4.949318 4.877105 7.050311 7.477446 5.721841 4.784056 0.000000 4.310890 5.721729 3.900792 1.635738 3.411850 5.022074 5.758091 7.066131 4.593047 5.155485 2.867613 0.000000 2.052519 2.055107 4.144103 3.988660 2.963287 3.020672 3.017331 2.973925 4.235944 5.107038 4.627589 4.182070 0.000000 3.989419 4.145260 2.057874 2.046614 4.164339 4.640727 4.238496 5.116692 3.017740 2.977508 3.017634 2.959424 2.534353 0.000000 2.917087 2.899485 2.901981 2.913224 3.031751 4.008057 3.072199 4.156933 3.069847 4.155164 3.995657 3.034197 1.518323 1.518671 0.000000 4.275255 3.819651 3.814931 4.275152 5.288383 4.454523 4.458313 3.903797 4.460355 3.887814 4.459252 5.299880 2.549288 2.550659 2.985650 0.000000 2.891468 2.907170 4.612596 4.469768 4.159157 3.088839 4.019880 3.023756 4.994171 5.118386 4.668631 5.100420 1.507772 2.940502 2.655975 1.557723 0.000000 4.466425 4.614886 2.907422 2.889947 5.076737 4.671923 4.994721 5.130921 4.023636 3.022481 3.095347 4.165392 2.938381 1.508450 2.655471 1.558210 2.511852 0.000000 1.964828 2.796465 7.028156 6.436206 2.878394 2.938724 4.144431 3.320052 6.748398 8.153464 6.939542 6.008174 3.091088 5.491638 4.182821 5.340396 3.856997 5.940518 0.000000 2.794910 1.962149 6.533061 6.547803 3.287490 4.149091 2.940902 2.874670 5.928425 7.748453 7.357142 6.055251 3.101287 5.372906 3.918123 5.406690 4.146789 6.022762 1.509577 0.000000 6.565699 6.545161 1.963596 2.791678 6.063183 7.389063 5.945478 7.766066 2.945252 2.875678 4.151930 3.265841 5.382325 3.102146 3.931202 5.400232 6.025626 4.139133 8.019891 7.614687 0.000000 6.441226 7.027570 2.794878 1.962327 5.995934 6.962826 6.754292 8.156305 4.143378 3.323471 2.938911 2.871750 5.489311 3.081070 4.185164 5.321215 5.931178 3.836090 8.136858 8.009948 1.509929 0.000000 5.112841 3.599502 3.588513 5.107905 6.015094 5.628955 3.799008 3.606829 3.800198 3.577329 5.633008 6.013641 3.117687 3.117648 3.356009 1.550257 2.570891 2.570931 5.807813 5.483819 5.473374 5.786081 0.000000 5.293543 5.069389 5.063148 5.294576 6.480420 5.035209 5.857774 4.746392 5.859979 4.728272 5.044560 6.496494 3.877906 3.878426 4.476921 1.548256 2.517655 2.516827 6.305038 6.579967 6.567479 6.279219 2.530743 0.000000 3.671983 2.683299 2.684600 3.665982 3.664969 4.943834 2.266189 4.068240 2.263339 4.063207 4.934093 3.653776 2.162622 2.163478 1.122253 3.485403 3.324086 3.324715 4.526918 3.874980 3.889847 4.531086 3.341503 5.033398 0.000000 2.715725 3.473629 3.480454 2.713867 2.246287 3.913419 3.633507 4.877991 3.630599 4.883564 3.894795 2.253933 2.175992 2.176476 1.121258 3.980489 3.454222 3.453738 4.120635 3.949941 3.972083 4.133956 4.474595 5.398649 1.779243 0.000000 3.306563 2.733198 5.443622 5.568236 4.746653 3.459224 4.039777 2.261709 5.612414 5.883369 5.759934 6.121630 2.152093 3.955403 3.500000 2.191604 1.109665 3.484448 3.704842 3.977855 6.988711 6.991569 2.777896 2.785127 3.958590 4.302954 0.000000 2.742972 3.768911 5.233018 4.412941 4.078685 2.368167 4.985742 3.862036 5.819903 5.697704 4.263686 5.066884 2.137624 3.333195 3.202096 2.197008 1.111820 2.776218 3.983536 4.630061 6.407923 6.059365 3.526037 2.687950 4.086993 3.751135 1.786655 0.000000 4.403546 5.230894 3.772856 2.747346 5.030800 4.265214 5.818537 5.702737 4.989226 3.869277 2.377367 4.096506 3.328810 2.138428 3.200270 2.196585 2.774486 1.111763 6.064682 6.401556 4.625789 3.966530 3.525628 2.687004 4.086377 3.749233 3.790766 2.574396 0.000000 5.565376 5.447924 2.733198 3.303596 6.098762 5.762657 5.614047 5.900608 4.046777 2.261964 3.473501 4.744680 3.953486 2.152841 3.500253 2.190679 3.483511 1.109614 7.001562 6.986578 3.962754 3.676420 2.776661 2.781516 3.960444 4.303534 4.342142 3.791468 1.787799 0.000000 2.454554 3.815112 7.821992 6.938817 2.939159 3.246336 5.019903 4.385446 7.549307 9.025182 7.403880 6.311572 4.007775 6.257683 4.941192 6.318234 4.819381 6.790339 1.101077 2.197892 8.626624 8.688869 6.862707 7.259491 5.318262 4.659692 4.733974 4.793651 6.813208 7.872613 0.000000 2.494220 3.029277 7.458650 6.944197 3.768747 2.950507 4.569823 2.976262 7.252856 8.415021 7.276371 6.732482 3.357718 5.857284 4.693529 5.210786 3.693900 6.038715 1.100322 2.209812 8.611794 8.668467 5.709190 5.952095 5.081921 4.827876 3.277311 3.766953 6.129549 7.084832 1.829547 0.000000 3.816381 2.453590 7.333571 7.596089 4.356309 5.031060 3.268731 2.915579 6.579834 8.495649 8.412557 7.124180 4.011392 6.306948 4.874838 6.108154 4.891104 6.884764 2.200596 1.100927 8.515317 8.997251 6.007460 7.203358 4.694286 4.991262 4.510587 5.436931 7.322003 7.806324 2.732498 2.566851 0.000000 3.016633 2.487560 6.306418 6.276432 2.923094 4.555189 2.936332 3.760298 5.613583 7.676310 7.252122 5.554184 3.385822 5.301075 3.784767 5.831112 4.683558 6.198787 2.205526 1.100612 7.169815 7.644287 5.885126 7.138982 3.635510 3.578134 4.729973 5.157985 6.594881 7.133798 2.558047 3.144708 1.831173 0.000000 6.303818 6.327745 2.488036 3.007248 5.574505 7.293761 5.641235 7.701934 2.938682 3.760193 4.547376 2.890667 5.319360 3.389109 3.804021 5.832706 6.210485 4.680727 7.660216 7.177180 1.100567 2.205178 5.883854 7.135187 3.657223 3.605998 7.145844 6.609078 5.156745 4.719744 8.178729 8.365692 8.074352 6.598798 0.000000 7.613591 7.346771 2.456400 3.814086 7.134981 8.441486 6.598640 8.514706 3.279807 2.914282 5.037107 4.334352 6.315061 4.012177 4.887833 6.098057 6.884532 4.881247 9.007963 8.516985 1.100853 2.201155 5.993447 7.185204 4.710621 5.013713 7.805072 7.324935 5.430241 4.492594 9.646556 9.580223 9.365177 8.069320 1.832529 0.000000 6.934245 7.444222 3.024294 2.494397 6.706279 7.282183 7.245381 8.403697 4.566867 2.977570 2.960879 3.766571 5.840205 3.339101 4.684689 5.175343 6.012890 3.659574 8.657049 8.590302 2.210003 1.100412 5.671907 5.908372 5.075907 4.831021 7.057506 6.108057 3.737823 3.234768 9.278838 9.073849 9.558366 8.339305 3.144339 2.568656 0.000000 6.954421 7.830495 3.814715 2.453510 6.309611 7.439566 7.565518 9.034673 5.021283 4.386934 3.238029 2.941556 6.264150 4.001581 4.951308 6.302484 6.787514 4.800069 8.698136 8.627081 2.197699 1.101113 6.844666 7.234748 5.330367 4.682681 7.869670 6.813928 4.776532 4.704545 9.139231 9.297911 9.645907 8.174449 2.560086 2.729850 1.828865 0.000000 6.103841 4.642249 3.498424 5.372625 6.914274 6.558615 4.620715 4.648166 3.881721 3.010179 5.855939 6.451502 4.105169 3.504504 4.086784 2.192771 3.528996 2.815163 6.897073 6.544799 5.380426 5.709262 1.104313 2.777197 4.014613 5.185120 3.796680 4.364548 3.795494 2.564498 7.942082 6.807819 7.061272 6.885322 5.955160 5.723003 5.431208 6.803454 0.000000 5.393521 3.530784 4.634484 6.105002 6.474148 5.857995 3.897211 3.062337 4.628854 4.613004 6.563825 6.925636 3.519364 4.111434 4.099385 2.192367 2.823729 3.528866 5.754162 5.417120 6.539619 6.878625 1.104241 2.768586 4.028265 5.198210 2.575688 3.801125 4.363199 3.790510 6.846926 5.489493 5.764558 5.983268 6.893456 7.050195 6.769413 7.928676 1.793206 0.000000 4.887807 3.039782 3.043862 4.889603 5.566234 5.708642 2.865640 3.449733 2.876587 3.439935 5.716773 5.563799 2.841397 2.849251 2.791348 2.236558 2.868859 2.877033 5.501978 4.941199 4.949159 5.499074 1.106632 3.524405 2.466645 3.891028 3.149486 3.910243 3.915770 3.161887 6.531540 5.585336 5.472533 5.192375 5.206457 5.480307 5.570285 6.532855 1.776968 1.777324 0.000000 6.264521 5.870582 5.026292 5.567866 7.336759 6.056630 6.442341 5.585885 5.941642 4.338845 5.301008 6.923533 4.721403 4.215762 5.067974 2.195977 3.493368 2.778068 7.328617 7.500454 6.516364 6.229954 2.774580 1.105310 5.526855 6.020708 3.800514 3.716911 3.036121 2.583372 8.295238 7.015948 8.115548 8.000485 7.221320 6.988103 5.696358 7.216550 2.562529 3.114464 3.808602 0.000000 5.184709 5.592650 5.588553 5.188110 6.381871 4.614603 6.531875 5.331158 6.533734 5.319181 4.623458 6.405407 4.138444 4.138817 4.776540 2.210026 2.760368 2.758681 6.365941 6.871804 6.860639 6.341226 3.509737 1.105902 5.523496 5.540107 3.147373 2.460784 2.458649 3.142796 7.220388 5.996131 7.568339 7.424103 7.420861 7.551439 5.953903 7.196076 3.798308 3.792251 4.404364 1.790133 0.000000 5.568659 5.034646 5.863794 6.265829 6.914314 5.286425 5.939405 4.359239 6.444947 5.563887 6.063925 7.354690 4.216165 4.722557 5.068729 2.196008 2.778673 3.492886 6.261654 6.535418 7.489700 7.304335 2.775893 1.105274 5.527540 6.021305 2.587213 3.035329 3.715407 3.797544 7.249493 5.745497 7.013847 7.232111 7.999693 8.098817 6.972884 8.272937 3.129251 2.554521 3.805628 1.784579 1.789876 0.000000 C12H20O8S4 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 0 400.3835999999999 AuxInfo=1/0/N:23,24,19,20,21,22,17,18,15,16,13,14,5,6,7,8,9,10,11,12,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:44SSSSO1O1O1O1O1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s3;s3;s4;s4;s1s2;s3s4;s13s14;;s13s16;s14s16;s1;s2s19;s3;s4s21;s16;s16;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2630796 0.1555035 0.1377779 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= 97580 LenC2= 17304 LenP2D= 51015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.83D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 305 305 305 305 306 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2659.31352340147 -2659.42883921616 -0.115315814689 -2659.23168597853 0.197153237624 -2655.99416126884 3.237524709690 -2655.99423346346 -0.000072194623 -2653.23076778140 2.763465682066 -2657.18277218833 -3.952004406927 -2656.59204588674 0.590726301589 -2660.98514760784 -4.393101721100 -2660.45461561671 0.530531991129 -2661.04925349118 -0.594637874472 -2661.09974468926 -0.050491198081 -2661.10378561892 -0.004040929661 -2661.10650794466 -0.002722325738 -2661.10671656243 -0.000208617769 -2661.10680819810 -0.000091635672 -2661.10681812578 -0.000009927683 -2661.10681967165 -0.000001545868 -2661.10682061966 -0.000000948012 -2661.10682074672 -0.000000127055 -2661.10682075594 -0.000000009223 -2661.10682075756 -0.000000001616 -2661.10682075799 -0.000000000430 -2661.10682075808 -0.000000000090 -2661.10682075864 -0.000000000558 -2661.10682076 25 2.651974550750e+03 -1.288879876738e+04 4.271580962312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 7.33D+02 9.48D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 7.88D+02 4.12D+00. 132 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 2.68D+00 2.27D-01. 132 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 3.16D-03 4.34D-03. 107 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.20D-07 5.40D-05. 17 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 7.63D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.46D-14 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 655 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.738 -0.154 247.230 -0.016 1.490 235.625 573.104 -0.616 634.186 -1.316 32.142 689.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13604.900S 2018-02-13T02:48:08.000+01:00 -88.30686 -88.30677 -88.30660 -88.30616 -18.79658 -18.79638 -18.79480 -18.79471 -18.79407 -18.79400 -18.79211 -18.79184 -10.02611 -10.02605 -9.99722 -9.99721 -9.99662 -9.99661 -9.96034 -9.95242 -9.93824 -9.93797 -9.90352 -9.89351 -7.89996 -7.89985 -7.89967 -7.89922 -5.92031 -5.92022 -5.91996 -5.91954 -5.91803 -5.91792 -5.91771 -5.91728 -5.91617 -5.91606 -5.91597 -5.91550 -0.99546 -0.99452 -0.98790 -0.98751 -0.90642 -0.90592 -0.90521 -0.90466 -0.83157 -0.80313 -0.79895 -0.75728 -0.75208 -0.69193 -0.69125 -0.66914 -0.65378 -0.65065 -0.63556 -0.60032 -0.59801 -0.57158 -0.54880 -0.51280 -0.50506 -0.50188 -0.48714 -0.48698 -0.47753 -0.47206 -0.46066 -0.45488 -0.45095 -0.44606 -0.43165 -0.42915 -0.42904 -0.42550 -0.41848 -0.41547 -0.41511 -0.40821 -0.40142 -0.39851 -0.39559 -0.39120 -0.38329 -0.36699 -0.35764 -0.34621 -0.34588 -0.31783 -0.31474 -0.31252 -0.28754 -0.27978 -0.27852 -0.27268 -0.27158 -0.27133 -0.27029 -0.26848 -0.26781 -0.26695 -0.26569 -0.26399 -0.26359 -0.26184 -0.25348 -0.24882 -0.14258 -0.12853 -0.10710 -0.10337 -0.09014 -0.08781 -0.06838 -0.06749 -0.06080 -0.04572 -0.03867 -0.03294 -0.03109 -0.02470 -0.00265 -0.00161 0.05607 0.05732 0.06182 0.06226 0.06636 0.09069 0.09150 0.10114 0.10545 0.11661 0.11765 0.11978 0.12581 0.13213 0.13659 0.13769 0.14566 0.15408 0.15590 0.15696 0.16050 0.16276 0.16920 0.18448 0.18587 0.19015 0.20597 0.21601 0.21742 0.22499 0.22869 0.22890 0.23006 0.23743 0.23904 0.24147 0.24837 0.25204 0.25279 0.27251 0.28037 0.28433 0.29477 0.32288 0.32573 0.33789 0.33994 0.34878 0.35852 0.36432 0.37310 0.38304 0.39188 0.39477 0.42192 0.42978 0.43316 0.44436 0.45801 0.46267 0.46528 0.47217 0.48120 0.49590 0.51460 0.51779 0.53645 0.54372 0.55223 0.55269 0.56815 0.57371 0.57881 0.60823 0.61292 0.62049 0.62216 0.63116 0.64408 0.65073 0.65625 0.68173 0.69243 0.70942 0.71342 0.71659 0.73777 0.73810 0.74623 0.75116 0.75619 0.76441 0.76599 0.76785 0.77229 0.78178 0.80591 0.81430 0.82015 0.82690 0.83777 0.84180 0.86645 0.88295 0.90537 0.91836 0.92768 0.93836 0.95535 0.95792 0.96463 0.97543 0.98078 0.99793 1.01918 1.02809 1.05362 1.05418 1.06871 1.07127 1.09689 1.10271 1.11389 1.12371 1.12975 1.14450 1.16224 1.18968 1.19506 1.19780 1.20493 1.20987 1.25357 1.26979 1.30031 1.34335 1.34677 1.35717 1.37192 1.42465 1.45111 1.50659 1.51577 1.54255 1.56774 1.58151 5.06882 5.07115 5.08055 5.08761 5.09543 5.10198 5.12550 5.13226 5.15729 5.15939 5.17516 5.18458 7.31888 7.32884 7.34517 7.36508 22.40300 22.43878 22.44627 22.55108 22.55570 22.56773 22.57355 22.63606 22.64910 22.66610 22.66647 22.69290 41.38243 41.38701 41.39510 41.40919 41.41478 41.41515 41.43123 41.44055 191.55187 191.56615 191.57689 191.60036 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 S S S S O O O O O O O O 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 0.959339 0.952735 0.952706 0.961100 -0.512329 -0.510674 -0.501690 -0.530311 -0.501527 -0.530123 -0.510455 -0.512961 -0.411156 -0.412223 -0.525769 0.393153 -0.507452 -0.506682 -0.549975 -0.543147 -0.541829 -0.552100 -0.744492 -0.745742 0.380826 0.393340 0.310133 0.304956 0.304325 0.309321 0.321637 0.309298 0.321327 0.312737 0.313536 0.320744 0.308945 0.322033 0.238433 0.237115 0.246880 0.226595 0.222713 0.226710 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 S S S S O O O O O O O O C C C C C C C C C C C C 0.959339 0.952735 0.952706 0.961100 -0.512329 -0.510674 -0.501690 -0.530311 -0.501527 -0.530123 -0.510455 -0.512961 -0.411156 -0.412223 0.248396 0.393153 0.107638 0.106965 0.080960 0.090917 0.092452 0.078878 -0.022064 -0.069725 0.00000 1.89649539e-02 3.07675198e-02 -1.70455249e-01 2.91737705e+02 -1.53901032e-01 2.47230073e+02 -1.64983189e-02 1.49003070e+00 2.35624755e+02 -13.8348 -7.9821 -6.2341 -0.0021 0.0008 0.0020 31.4491 36.6063 39.0115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3073 36.5952 38.9962 50.8981 84.2285 97.6546 102.3177 120.8013 123.4558 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