Gaussian 09 GINC-KIMIK2029 CBGUSER 000248585 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,14,19,16,12,10,7,13,9,20,17,18,15,21,5,6,4,8,3,11,1,2/CRV:8.3,10.3,12.3,13.3,14.3,18.3,21.1,22.1/rA:48O1O1CCCCCC3CCCCC3CC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s7;s8;s5;s8s9;s3;s11;s12s15;s11;s1s6;s11;s15;s2s17s20;s18;s4;s5;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25820.inp" -scrdir="/scratch/" chk=000248585.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 000248585 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 22 22 22 18 21 4 6 9 14 5 7 23 8 12 24 10 18 25 10 26 27 11 13 13 28 29 30 31 15 17 19 16 32 33 34 35 36 37 16 20 38 39 21 40 41 22 42 43 44 21 45 46 47 48 1.2106 1.2051 1.5627 1.5621 1.542 1.5337 1.5374 1.5364 1.1209 1.5242 1.5416 1.1203 1.5516 1.5207 1.1146 1.5451 1.1008 1.1031 1.5204 1.3429 1.5032 1.1094 1.1084 1.1083 1.101 1.5413 1.5564 1.5381 1.5352 1.1064 1.1086 1.0908 1.0958 1.0972 1.0953 1.4855 1.3431 1.1106 1.1092 1.5292 1.1052 1.1017 1.505 1.0966 1.0955 1.0965 1.4846 1.076 1.0977 1.0976 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 8 8 12 3 3 3 10 10 18 4 4 4 10 10 26 5 5 11 3 3 3 13 13 28 6 6 6 7 7 30 8 8 8 15 15 17 5 5 5 16 16 32 8 8 9 3 3 3 35 35 36 11 11 16 12 12 12 15 15 38 11 11 11 21 21 40 1 1 6 11 11 11 42 42 43 15 15 21 2 2 17 18 18 18 46 46 47 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 6 9 14 9 14 14 5 7 23 7 23 23 8 12 24 12 24 24 10 18 25 18 25 25 10 26 27 26 27 27 11 13 13 13 28 29 28 29 29 7 30 31 30 31 31 15 17 19 17 19 19 16 32 33 32 33 33 9 34 34 35 36 37 36 37 37 16 20 20 15 38 39 38 39 39 21 40 41 40 41 41 6 22 22 42 43 44 43 44 44 21 45 45 17 20 20 46 47 48 47 48 48 101.1077 106.6562 113.5467 115.3446 110.1968 109.8026 111.2917 104.1846 107.7533 118.3248 107.2726 107.5637 109.2655 109.7661 109.4504 112.6442 107.29 108.3536 104.5094 113.3792 109.2212 112.3182 109.0545 108.2459 104.5374 111.9059 111.561 111.6205 110.9066 106.4193 115.5473 122.7376 121.5004 110.5092 110.8454 110.5452 109.0581 110.1706 105.5954 107.5263 110.3515 110.5451 110.7955 111.4216 106.2355 111.2929 114.9243 108.5694 102.5128 109.2417 110.1107 111.8847 109.6422 109.9253 109.7984 109.4066 106.0129 125.0848 121.3461 113.5684 111.6951 111.4818 111.9702 107.6518 106.7088 107.0498 118.6719 112.7777 128.5092 108.5096 110.6951 110.2379 110.2749 111.5898 105.5324 105.7452 112.3761 112.9649 109.0706 111.1168 105.6077 122.9772 121.3628 115.6466 111.4836 111.7768 110.9874 107.5225 107.5791 107.2723 110.4599 128.8043 120.7232 125.0653 127.7792 107.1503 111.1562 112.4653 110.9698 107.4955 106.7258 107.7681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 6 6 6 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 12 12 24 24 4 4 4 8 8 8 24 24 24 3 3 3 18 18 18 25 25 25 3 3 10 10 25 25 4 4 4 26 26 26 27 27 27 5 5 5 13 13 13 5 5 11 11 3 3 28 28 29 29 8 8 17 17 19 19 8 8 8 15 15 15 19 19 19 8 8 8 15 15 15 17 17 17 5 5 5 32 32 32 33 33 33 11 11 11 20 20 20 11 11 16 16 11 11 40 40 41 41 1 1 1 6 6 6 15 15 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 21 21 21 5 7 23 5 7 23 5 7 23 10 18 25 10 18 25 10 18 25 13 28 29 13 28 29 13 28 29 35 36 37 35 36 37 35 36 37 8 12 24 8 12 24 8 12 24 10 26 27 10 26 27 10 26 27 11 13 11 13 11 13 16 32 33 16 32 33 16 32 33 7 30 31 7 30 31 7 30 31 1 22 1 22 1 22 6 30 31 6 30 31 6 30 31 15 17 19 15 17 19 9 34 9 34 8 34 8 34 8 34 16 20 16 20 16 20 21 40 41 21 40 41 21 40 41 42 43 44 42 43 44 42 43 44 15 38 39 15 38 39 15 38 39 12 38 39 12 38 39 21 45 21 45 2 20 2 20 2 20 46 47 48 46 47 48 2 17 2 17 171.4412 42.8512 -71.2119 -67.623 163.787 49.724 53.4489 -75.1411 170.7959 -35.7509 -158.3818 80.8235 -150.346 87.0231 -33.7716 84.6482 -37.9827 -158.7774 49.8151 -71.2142 172.0473 161.1745 40.1452 -76.5933 -73.6156 165.3551 48.6166 -61.13 59.353 179.2558 -173.726 -53.243 66.6598 58.1598 178.6428 -61.4545 48.8617 172.8472 -68.353 169.4474 -66.567 52.2327 -68.7768 55.2087 174.0085 -33.164 -154.1308 86.7599 -157.3383 81.695 -37.4143 81.0338 -39.9329 -159.0422 169.1843 -16.0724 46.91 -138.3468 -72.2455 102.4978 -176.5807 61.3504 -54.8126 -54.5889 -176.6578 67.1791 63.9457 -58.1231 -174.2862 16.2596 -104.6876 138.0881 139.5795 18.6323 -98.592 -100.4303 138.6226 21.3983 106.2439 -75.0723 -11.9537 166.7301 -132.4124 46.2714 10.3729 131.0406 -110.9083 131.5287 -107.8036 10.2476 -109.989 10.6787 128.7299 -40.1876 -156.1336 80.081 144.9982 29.0521 -94.7332 1.7526 -177.9224 176.1892 -3.4858 -19.8906 159.8066 102.1951 -78.1077 -142.3423 37.3549 45.2209 -132.6398 168.5739 -9.2868 -74.65 107.4893 132.2303 13.3368 -106.0336 11.3462 -107.5472 133.0823 -104.8057 136.3009 16.9305 -178.9442 -58.5689 61.1472 -57.4101 62.9652 -177.3186 54.4404 174.8157 -65.4681 55.8106 -65.3276 178.2896 177.7899 56.6517 -59.7311 -66.2551 172.6066 56.2239 -52.9138 68.4829 -174.5682 124.5652 -114.038 2.9109 3.102 -178.2033 -174.4992 4.1955 170.5372 -10.2348 -68.401 110.827 47.6187 -133.1533 104.5361 -134.8764 -14.0708 -74.1708 46.4167 167.2223 -176.1005 4.699 5.0828 -174.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15253 LenP2D= 49044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.75D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00263 0.00321 0.00389 0.00436 0.00485 0.00596 0.00677 0.00694 0.00943 0.00956 0.01112 0.01353 0.01607 0.01915 0.02018 0.02123 0.02513 0.02770 0.02879 0.02952 0.03223 0.03540 0.03953 0.04043 0.04222 0.04433 0.04532 0.04599 0.04738 0.04959 0.05008 0.05069 0.05236 0.05339 0.05398 0.05420 0.05499 0.05542 0.05568 0.05620 0.05691 0.05859 0.05966 0.05999 0.06171 0.06914 0.07025 0.07142 0.07321 0.07455 0.07475 0.08005 0.08198 0.08291 0.08592 0.08980 0.09297 0.09307 0.09649 0.10066 0.11237 0.11955 0.12637 0.14296 0.14844 0.15276 0.15808 0.15928 0.15980 0.16000 0.16000 0.16001 0.16018 0.16027 0.16036 0.16126 0.16292 0.16349 0.17391 0.19090 0.19929 0.21720 0.22322 0.23437 0.24850 0.24883 0.25120 0.25451 0.25818 0.26288 0.26530 0.27000 0.27342 0.27545 0.27957 0.28067 0.28405 0.28666 0.28792 0.29045 0.29300 0.30015 0.30813 0.31434 0.31507 0.31604 0.32034 0.32147 0.32537 0.32653 0.32682 0.32722 0.32785 0.32823 0.32912 0.32989 0.33192 0.33342 0.33481 0.33554 0.33596 0.33622 0.33727 0.33956 0.34001 0.34071 0.34088 0.34121 0.34217 0.34285 0.34354 0.34826 0.36582 0.53527 0.53866 0.82754 1.00704 RFO step: Lambda=-6.27202865D-07. 1 2 3 0.00150691 0.00000218 0.00000000 0.00000165 0.00000066 0.00000066 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2.38429 2.38453 2.95353 2.99440 2.92367 2.92931 2.91462 2.92635 2.10426 2.90832 2.93825 2.10541 2.95117 2.89212 2.09733 2.95783 2.08677 2.09208 2.91638 2.57624 2.88015 2.10208 2.09619 2.08550 2.08720 2.91579 2.94569 2.96602 2.93490 2.09046 2.09453 2.07604 2.08634 2.08511 2.08761 2.83873 2.58432 2.09832 2.08749 2.91870 2.09022 2.08491 2.88141 2.08857 2.08779 2.08679 2.79673 2.06533 2.09404 2.08842 2.08121 1.73697 1.87800 1.96355 2.01930 1.93958 1.91985 1.97399 1.82571 1.85034 2.05740 1.86389 1.88112 1.92330 1.93377 1.89438 1.95276 1.89288 1.86450 1.81823 1.99311 1.85456 1.98881 1.92106 1.88322 1.82544 1.95888 1.92716 1.95223 1.93396 1.86750 2.03131 2.12477 2.12422 1.94299 1.92403 1.93703 1.90947 1.89653 1.85128 1.85804 1.90663 1.92755 1.94938 1.95135 1.87126 1.93714 2.03043 1.89098 1.79274 1.89523 1.91255 1.95928 1.90911 1.90502 1.91102 1.90424 1.87317 2.18913 2.07778 2.01590 1.93201 1.95715 1.93329 1.89720 1.87514 1.86591 2.08036 1.96032 2.24240 1.90728 1.89359 1.93576 1.91816 1.93940 1.86885 1.84366 1.94359 1.99266 1.87023 1.93496 1.87573 2.12873 2.11282 2.04164 1.92698 1.95313 1.91284 1.88717 1.89841 1.88399 1.92813 2.20901 2.14605 2.19189 2.22321 1.86773 1.90754 1.94414 1.92809 1.86312 1.89671 1.92250 3.04295 0.78218 -1.20354 -1.12904 2.89337 0.90766 0.98839 -1.27239 3.02509 -0.70578 -2.88617 1.32322 -2.71111 1.39169 -0.68211 1.36666 -0.81373 -2.88753 0.81322 -1.30919 2.92813 2.73652 0.61411 -1.43176 -1.33130 2.82948 0.78361 -1.12610 0.99591 3.07891 -3.05666 -0.93465 1.14836 0.96726 3.08927 -1.11091 0.81466 2.98535 -1.25579 2.95091 -1.16158 0.88047 -1.21403 0.95667 2.99871 -0.56030 -2.68025 1.52095 -2.77030 1.39294 -0.68904 1.40353 -0.71642 -2.79840 2.98459 -0.23733 0.82487 -2.39705 -1.22723 1.83403 -3.09534 1.06289 -0.98180 -0.94152 -3.06647 1.17202 1.12751 -0.99744 -3.04213 0.38214 -1.72536 2.50380 2.56528 0.45778 -1.59624 -1.59986 2.57582 0.52180 1.59917 -1.54288 -0.48762 2.65351 -2.62654 0.51460 0.10305 2.18287 -2.00338 2.22739 -1.97598 0.12095 -1.97360 0.10622 2.20315 -0.70449 -2.74540 1.37488 2.51741 0.47649 -1.68641 -0.01770 -3.12880 3.03930 -0.07180 -0.29328 2.81878 1.83757 -1.33356 -2.43170 0.68036 0.76495 -2.36165 2.94674 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0.00019 0.00001 -0.00006 0.00000 -0.00012 -0.00004 0.00002 -0.00016 -0.00012 -0.00015 -0.00037 -0.00030 0.00068 0.00001 0.00008 -0.00007 0.00047 0.00007 -0.00065 0.00032 -0.00009 -0.00005 0.00025 -0.00028 0.00024 -0.00031 0.00013 0.00004 0.00104 0.00009 -0.00041 0.00040 -0.00108 0.00013 -0.00049 0.00024 0.00004 0.00007 0.00002 0.00016 -0.00021 0.00010 -0.00027 -0.00030 0.00049 0.00046 -0.00066 0.00030 -0.00006 -0.00058 0.00035 0.00039 0.00028 -0.00038 -0.00023 -0.00002 0.00007 0.00011 0.00003 0.00005 -0.00001 0.00004 -0.00007 -0.00011 0.00002 0.00013 0.00009 -0.00025 0.00015 0.00001 -0.00014 0.00009 -0.00017 -0.00001 0.00023 -0.00003 -0.00008 0.00011 0.00027 0.00005 -0.00001 -0.00039 -0.00023 0.00030 -0.00003 0.00021 -0.00003 -0.00024 -0.00029 0.00034 -0.00005 -0.00026 0.00031 -0.00013 0.00003 -0.00007 0.00006 0.00012 0.00000 -0.00001 0.00014 -0.00013 0.00018 -0.00025 0.00007 -0.00035 -0.00024 -0.00031 0.00016 0.00038 0.00038 -0.00148 -0.00095 -0.00109 -0.00094 -0.00041 -0.00054 -0.00128 -0.00076 -0.00089 -0.00070 -0.00087 -0.00020 -0.00044 -0.00061 0.00006 -0.00112 -0.00129 -0.00062 0.00105 0.00086 0.00037 0.00098 0.00079 0.00030 0.00162 0.00142 0.00093 -0.00147 -0.00178 -0.00152 -0.00112 -0.00143 -0.00117 -0.00209 -0.00240 -0.00214 -0.00010 0.00034 0.00048 -0.00004 0.00040 0.00053 -0.00034 0.00010 0.00023 0.00210 0.00224 0.00238 0.00227 0.00241 0.00254 0.00236 0.00250 0.00263 0.00029 0.00096 -0.00016 0.00051 -0.00027 0.00040 0.00043 0.00054 0.00040 0.00071 0.00083 0.00069 0.00056 0.00067 0.00053 0.00206 0.00194 0.00256 0.00315 0.00304 0.00365 0.00176 0.00165 0.00226 0.00191 0.00200 0.00136 0.00145 0.00192 0.00201 -0.00258 -0.00310 -0.00313 -0.00307 -0.00360 -0.00362 -0.00297 -0.00350 -0.00352 -0.00021 -0.00016 -0.00027 -0.00087 -0.00082 -0.00093 -0.00073 -0.00011 -0.00002 0.00060 -0.00038 -0.00098 -0.00062 -0.00122 -0.00037 -0.00098 0.00027 0.00028 0.00019 0.00020 0.00030 0.00031 -0.00045 -0.00026 -0.00085 -0.00022 -0.00003 -0.00062 -0.00033 -0.00014 -0.00073 0.00019 0.00020 0.00017 -0.00003 -0.00003 -0.00006 0.00013 0.00013 0.00010 -0.00057 -0.00028 -0.00068 -0.00060 -0.00031 -0.00071 -0.00049 -0.00020 -0.00060 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 -0.00006 0.00027 0.00018 0.00038 0.00030 0.00049 0.00041 0.00217 0.00201 0.00211 0.00208 0.00192 0.00202 -0.00014 -0.00006 -0.00016 -0.00008 2.38452 2.38476 2.95325 2.99427 2.92332 2.92960 2.91463 2.92647 2.10430 2.90827 2.93825 2.10543 2.95067 2.89266 2.09766 2.95761 2.08673 2.09205 2.91643 2.57628 2.88015 2.10206 2.09612 2.08560 2.08718 2.91583 2.94545 2.96608 2.93489 2.09042 2.09454 2.07602 2.08647 2.08509 2.08765 2.83887 2.58430 2.09832 2.08740 2.91866 2.09014 2.08486 2.88160 2.08858 2.08773 2.08678 2.79661 2.06529 2.09405 2.08826 2.08109 1.73682 1.87763 1.96325 2.01998 1.93958 1.91993 1.97391 1.82618 1.85040 2.05675 1.86421 1.88104 1.92324 1.93402 1.89410 1.95299 1.89257 1.86463 1.81827 1.99416 1.85465 1.98840 1.92145 1.88214 1.82556 1.95839 1.92740 1.95227 1.93403 1.86752 2.03146 2.12456 2.12432 1.94272 1.92373 1.93753 1.90993 1.89588 1.85159 1.85798 1.90605 1.92790 1.94977 1.95163 1.87088 1.93691 2.03042 1.89105 1.79285 1.89525 1.91260 1.95927 1.90914 1.90495 1.91091 1.90426 1.87330 2.18922 2.07753 2.01605 1.93202 1.95701 1.93338 1.89703 1.87513 1.86615 2.08032 1.96024 2.24251 1.90754 1.89364 1.93575 1.91777 1.93918 1.86915 1.84363 1.94381 1.99263 1.86999 1.93467 1.87607 2.12868 2.11256 2.04195 1.92685 1.95316 1.91276 1.88723 1.89853 1.88399 1.92812 2.20915 2.14592 2.19207 2.22296 1.86780 1.90719 1.94390 1.92778 1.86328 1.89709 1.92288 3.04147 0.78122 -1.20462 -1.12997 2.89296 0.90712 0.98710 -1.27315 3.02419 -0.70648 -2.88704 1.32302 -2.71155 1.39107 -0.68205 1.36554 -0.81503 -2.88815 0.81427 -1.30833 2.92850 2.73750 0.61490 -1.43146 -1.32969 2.83090 0.78454 -1.12757 0.99412 3.07739 -3.05778 -0.93608 1.14719 0.96516 3.08686 -1.11305 0.81456 2.98569 -1.25531 2.95087 -1.16118 0.88100 -1.21437 0.95677 2.99895 -0.55820 -2.67800 1.52333 -2.76803 1.39535 -0.68650 1.40589 -0.71392 -2.79577 2.98488 -0.23637 0.82471 -2.39654 -1.22750 1.83443 -3.09491 1.06344 -0.98139 -0.94081 -3.06564 1.17271 1.12807 -0.99677 -3.04160 0.38420 -1.72342 2.50636 2.56843 0.46082 -1.59259 -1.59810 2.57747 0.52406 1.60108 -1.54088 -0.48626 2.65496 -2.62462 0.51660 0.10047 2.17977 -2.00651 2.22431 -1.97958 0.11732 -1.97658 0.10272 2.19962 -0.70470 -2.74556 1.37461 2.51654 0.47567 -1.68734 -0.01843 -3.12891 3.03928 -0.07121 -0.29366 2.81780 1.83695 -1.33478 -2.43207 0.67939 0.76522 -2.36137 2.94693 -0.17966 -1.31156 1.84504 2.34934 0.32498 -1.80368 0.23023 -1.79413 2.36040 -1.78197 2.47686 0.34820 -3.12081 -1.01784 1.07152 -1.01542 1.08755 -3.10628 0.93038 3.03335 -1.16047 0.95269 -1.13828 3.09652 3.07652 0.98555 -1.06283 -1.16123 3.03099 0.98261 -0.89427 1.18179 -3.03606 2.22959 -1.97754 0.08779 0.04853 -3.09269 -3.07632 0.06564 2.95378 -0.21470 -1.25531 1.85940 0.78677 -2.38171 1.86920 -2.35966 -0.21694 -1.27203 0.78230 2.92501 -3.06113 0.10797 0.08011 -3.03398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000028 0.008971 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168756e-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 R47 R48 R49 R50 R51 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 22 22 22 18 21 4 6 9 14 5 7 23 8 12 24 10 18 25 10 26 27 11 13 13 28 29 30 31 15 17 19 16 32 33 34 35 36 37 16 20 38 39 21 40 41 22 42 43 44 21 45 46 47 48 1.2617 1.2618 1.5629 1.5846 1.5471 1.5501 1.5423 1.5486 1.1135 1.539 1.5549 1.1141 1.5617 1.5304 1.1099 1.5652 1.1043 1.1071 1.5433 1.3633 1.5241 1.1124 1.1093 1.1036 1.1045 1.543 1.5588 1.5695 1.5531 1.1062 1.1084 1.0986 1.104 1.1034 1.1047 1.5022 1.3676 1.1104 1.1047 1.5445 1.1061 1.1033 1.5248 1.1052 1.1048 1.1043 1.48 1.0929 1.1081 1.1051 1.1013 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 8 8 12 3 3 3 10 10 18 4 4 4 10 10 26 5 5 11 3 3 3 13 13 28 6 6 6 7 7 30 8 8 8 15 15 17 5 5 5 16 16 32 8 8 9 3 3 3 35 35 36 11 11 16 12 12 12 15 15 38 11 11 11 21 21 40 1 1 6 11 11 11 42 42 43 15 15 21 2 2 17 18 18 18 46 46 47 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 6 9 14 9 14 14 5 7 23 7 23 23 8 12 24 12 24 24 10 18 25 18 25 25 10 26 27 26 27 27 11 13 13 13 28 29 28 29 29 7 30 31 30 31 31 15 17 19 17 19 19 16 32 33 32 33 33 9 34 34 35 36 37 36 37 37 16 20 20 15 38 39 38 39 39 21 40 41 40 41 41 6 22 22 42 43 44 43 44 44 21 45 45 17 20 20 46 47 48 47 48 48 99.5211 107.6016 112.503 115.6974 111.1295 109.9994 113.1011 104.6053 106.0164 117.8804 106.7927 107.7804 110.1967 110.7969 108.5402 111.8848 108.4539 106.8279 104.1768 114.197 106.2585 113.9504 110.0685 107.9005 104.5898 112.2356 110.418 111.8544 110.8079 106.9997 116.3852 121.7403 121.7089 111.3252 110.2386 110.9839 109.4045 108.6634 106.0708 106.4578 109.2416 110.4404 111.691 111.8041 107.2156 110.9902 116.3352 108.3453 102.7165 108.5885 109.5811 112.2584 109.3838 109.1498 109.4931 109.1048 107.325 125.428 119.0482 115.5028 110.696 112.1367 110.7695 108.7017 107.4377 106.909 119.1956 112.3179 128.4798 109.2789 108.4945 110.9108 109.9023 111.1197 107.077 105.6339 111.3597 114.1711 107.156 110.8652 107.4713 121.9673 121.0555 116.9772 110.4076 111.9062 109.5974 108.1271 108.7709 107.9444 110.4737 126.5667 122.9596 125.5863 127.3807 107.0128 109.294 111.3909 110.4715 106.7489 108.6738 110.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 6 6 6 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 12 12 24 24 4 4 4 8 8 8 24 24 24 3 3 3 18 18 18 25 25 25 3 3 10 10 25 25 4 4 4 26 26 26 27 27 27 5 5 5 13 13 13 5 5 11 11 3 3 28 28 29 29 8 8 17 17 19 19 8 8 8 15 15 15 19 19 19 8 8 8 15 15 15 17 17 17 5 5 5 32 32 32 33 33 33 11 11 11 20 20 20 11 11 16 16 11 11 40 40 41 41 1 1 1 6 6 6 15 15 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 21 21 5 7 23 5 7 23 5 7 23 10 18 25 10 18 25 10 18 25 13 28 29 13 28 29 13 28 29 35 36 37 35 36 37 35 36 37 8 12 24 8 12 24 8 12 24 10 26 27 10 26 27 10 26 27 11 13 11 13 11 13 16 32 33 16 32 33 16 32 33 7 30 31 7 30 31 7 30 31 1 22 1 22 1 22 6 30 31 6 30 31 6 30 31 15 17 19 15 17 19 9 34 9 34 8 34 8 34 8 34 16 20 16 20 16 20 21 40 41 21 40 41 21 40 41 42 43 44 42 43 44 42 43 44 15 38 39 15 38 39 15 38 39 12 38 39 12 38 39 21 45 21 45 2 20 2 20 2 20 46 47 48 46 47 48 2 17 2 174.3483 44.8153 -68.9575 -64.689 165.778 52.0052 56.6305 -72.9025 173.3246 -40.4382 -165.3656 75.8147 -155.3349 79.7377 -39.082 78.3038 -46.6236 -165.4432 46.594 -75.0108 167.7694 156.7908 35.186 -82.0338 -76.278 162.1172 44.8973 -64.521 57.0612 176.4087 -175.1336 -53.5514 65.7961 55.4197 177.0019 -63.6506 46.6763 171.0479 -71.9513 169.0748 -66.5536 50.4471 -69.5587 54.8129 171.8136 -32.1027 -153.5669 87.1443 -158.7263 79.8095 -39.4793 80.4165 -41.0477 -160.3365 171.0042 -13.5982 47.2614 -137.3409 -70.3153 105.0824 -177.3498 60.8994 -56.2527 -53.945 -175.6959 67.152 64.6017 -57.1491 -174.3012 21.895 -98.8559 143.4575 146.9797 26.2288 -91.4578 -91.6654 147.5837 29.8971 91.6258 -88.4005 -27.9387 152.0349 -150.4895 29.4842 5.9046 125.0693 -114.7854 127.6198 -113.2155 6.9298 -113.079 6.0857 126.231 -40.364 -157.2997 78.7749 144.2367 27.3011 -96.6243 -1.014 -179.2671 174.1391 -4.114 -16.8039 161.5041 105.2849 -76.4071 -139.326 38.982 43.8286 -135.3123 168.8358 -10.3051 -75.1642 105.6948 134.6331 18.635 -103.2944 13.204 -102.7941 135.2765 -102.0805 141.9214 19.992 -178.8201 -58.329 61.3843 -58.1777 62.3135 -177.9733 53.2994 173.7905 -66.4962 54.6174 -65.2027 177.4565 176.3058 56.4857 -60.8551 -66.5055 173.6744 56.3336 -51.2349 67.7147 -173.9493 127.7499 -113.3005 5.0354 2.7866 -177.1934 -176.2554 3.7646 169.224 -12.3117 -71.9457 106.5186 45.0505 -136.4852 106.9733 -135.3136 -12.5509 -73.0007 44.7125 167.4752 -175.3819 6.1898 4.599 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,14,19,16,12,10,7,13,9,20,17,18,15,21,5,6,4,8,3,11,1,2/CRV:8.3,10.3,12.3,13.3,14.3,18.3,21.1,22.1/rA:48O1O1CCCCCC3CCCCC3CC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s7;s8;s5;s8s9;s3;s11;s12s15;s11;s1s6;s11;s15;s2s17s20;s18;s4;s5;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.965948 0.000000 3.426200 7.566550 0.000000 4.481133 7.045372 1.562719 0.000000 5.685382 5.921394 2.559416 1.537432 0.000000 2.404603 8.921496 1.562060 2.413025 3.822271 0.000000 4.076833 8.410158 2.445294 1.536439 2.639298 2.497772 0.000000 6.243516 4.817220 2.869535 2.496613 1.524160 4.339264 3.923594 0.000000 4.483856 6.677805 1.541954 2.490192 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5.775430 4.853773 5.777911 5.362117 6.721574 7.352683 4.124845 4.428777 4.215245 3.367065 4.670529 5.139484 2.457811 4.000317 4.344512 3.708759 1.789396 0.000000 7.534975 4.960003 4.795592 4.862506 3.703724 6.376398 6.021309 2.766264 4.416790 6.918039 2.201272 4.618862 3.217174 4.354729 3.489357 4.257333 2.843182 7.083413 1.104280 4.272744 3.997768 7.620909 5.455734 3.424231 6.826697 6.713468 5.814728 5.325333 4.587022 7.247344 7.886982 5.412955 5.260086 3.194824 3.298911 5.006251 4.832533 4.034672 5.274279 3.570638 2.562453 1.796223 1.786564 0.000000 10.666207 2.842971 7.328491 6.305330 5.019313 8.570876 7.329412 4.599766 6.963184 8.682184 3.477770 4.159582 5.624643 7.851966 2.201272 2.969164 3.478260 9.901760 4.335087 1.092924 2.268205 10.465464 6.161700 5.474889 8.501582 7.223855 7.478978 7.169133 7.775155 9.446330 9.178294 4.948093 4.080863 5.722165 7.180263 8.302643 8.736530 3.641518 2.708023 4.015814 4.289400 4.067199 4.734826 5.288420 0.000000 3.063146 10.873460 4.099414 5.196266 6.556521 2.967013 5.408426 6.661771 4.219672 4.145368 8.157424 7.661526 5.731051 4.872969 9.043821 9.022161 8.680006 2.160883 8.819203 10.000538 9.936526 1.108117 5.065535 7.001496 2.661778 6.049854 6.129363 3.829396 4.044076 4.446923 4.190000 7.879733 7.487684 6.234759 5.821594 5.269673 4.504288 9.400829 9.813992 8.037994 9.055082 9.893155 8.814730 8.457798 10.852800 0.000000 3.233961 9.523818 3.214160 4.571797 5.661728 2.792823 5.212521 5.447250 2.887795 4.312621 6.855995 6.943795 4.347707 3.868356 7.932865 8.128162 7.263172 2.185288 7.436268 8.850686 8.621914 1.105142 4.565274 6.079329 2.685424 6.024831 5.834286 2.708927 2.416119 4.672479 4.739283 7.358551 6.859636 4.702135 4.623946 4.573863 3.391103 8.473333 9.020211 6.648964 7.510986 8.481093 7.556639 6.958590 9.788442 1.776255 0.000000 2.571687 11.191110 4.300876 5.707885 6.887429 3.529068 5.957066 6.880845 4.423740 4.744391 8.307203 8.214730 5.887805 4.510164 9.397103 9.447957 8.847032 2.170828 8.677435 10.415706 10.247066 1.101331 5.883964 7.100042 3.725164 6.814602 6.416128 4.429969 3.865710 4.720015 5.113562 8.463684 8.250867 6.294042 5.410532 4.920978 3.776498 9.657077 10.361668 8.325761 9.025999 9.743776 8.655087 8.130381 11.360487 1.795090 1.809108 0.000000 0.6810459 0.1504981 0.1363285 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= 263 263 263 263 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15177 LenP2D= 48649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.403459376570 -926.580159189061 -0.176699812492 -926.772249809948 -0.192090620887 -925.114039945166 1.658209864782 -926.673666802974 -1.559626857808 -926.885022170692 -0.211355367718 -926.896757082068 -0.011734911376 -926.898117618726 -0.001360536658 -926.898274106522 -0.000156487796 -926.898280567263 -0.000006460741 -926.898501059929 -0.000220492666 -926.898501903114 -0.000000843185 -926.898501726010 0.000000177104 -926.898502060924 -0.000000334915 -926.898502085359 -0.000000024435 -926.898502086631 -0.000000001271 -926.898502087072 -0.000000000441 -926.898502087093 -0.000000000021 -926.898502087111 -0.000000000019 -926.898502087 19 9.231604581516e+02 -5.935066413457e+03 2.195471529317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02514390e-01 -5.01170385e-01 8.01565722e-03 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 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 -0.049694139 -0.034223753 -0.045102491 0.069380725 0.041205550 0.029162884 0.002958875 0.006046186 0.012289081 -0.001226696 0.003020157 -0.003899417 -0.006868396 -0.001867402 0.001677359 -0.001030529 -0.008920404 0.005704218 0.003818946 -0.005889366 0.001030314 0.008738561 -0.011578251 -0.003224399 -0.008010570 0.000515880 0.000023963 -0.009235280 -0.006877457 -0.001512815 0.007884630 0.006043726 0.009972270 -0.003883086 -0.006144976 -0.000620292 -0.008077843 0.015020456 0.005599720 0.002428045 -0.006327531 -0.005376586 -0.013158461 -0.001313292 -0.007263120 0.007588952 -0.013415383 -0.001450349 -0.007735197 0.003553923 -0.005523791 0.040168032 0.029636976 0.042044273 0.001049668 -0.000229196 -0.009900805 0.012033339 0.013935980 0.006737707 -0.057577990 -0.036805077 -0.025124443 -0.004872596 0.016356258 -0.004666735 -0.001572697 0.002137607 -0.004944920 -0.000096268 -0.002777545 0.004779046 0.001888076 0.002275082 -0.003766250 0.000828336 -0.002336418 0.001191002 0.001129956 0.000588499 -0.002962239 -0.001747382 -0.000697035 0.001698555 0.002900328 0.001119962 -0.000636481 0.000682468 0.002461542 0.002228480 -0.000911963 -0.000590341 0.002278957 -0.000514894 0.000133864 -0.001293834 0.000462809 0.001931450 -0.000269487 0.006232929 0.002336873 -0.000891896 0.004624261 0.001375471 -0.001759552 -0.002760675 -0.003754480 -0.002168608 -0.003913527 0.005351726 -0.000005285 -0.003383802 0.000902014 0.000095317 0.000064641 0.002575112 -0.000266656 0.000841367 -0.002822617 0.001709506 0.002398254 0.000816075 -0.001423374 0.006076393 -0.000440886 -0.000952320 -0.002734391 -0.005086005 -0.003144694 -0.003179965 0.004692982 0.000002750 0.006631952 -0.009930975 0.003122338 0.000152733 -0.001296881 0.006816955 0.003455489 0.000490832 0.002056319 -0.002233417 -0.001198911 -0.002070176 0.069380725 0.013472577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.914866165312 -926.914893138057 -0.000026972745 -926.914891654071 0.000001483986 -926.914893482624 -0.000001828552 -926.914893501183 -0.000000018559 -926.914893524460 -0.000000023277 -926.914893527057 -0.000000002598 -926.914893527088 -0.000000000030 -926.914893527162 -0.000000000074 -926.914893527 9 9.220972428887e+02 -5.885977508280e+03 2.171570211910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.756465 -18.741446 -9.990631 -9.977856 -9.936373 -9.935732 -9.925746 -9.917481 -9.917437 -9.916400 -9.913476 -9.911351 -9.908745 -9.907395 -9.906180 -9.905538 -9.903371 -9.901636 -9.900629 -9.897083 -9.894700 -9.884682 -0.951465 -0.934721 -0.808936 -0.789997 -0.740829 -0.729562 -0.700973 -0.692207 -0.670910 -0.659738 -0.640706 -0.631182 -0.618846 -0.595724 -0.567246 -0.545621 -0.532464 -0.513252 -0.487426 -0.474994 -0.471270 -0.464433 -0.443880 -0.430859 -0.420643 -0.418881 -0.416747 -0.405902 -0.398288 -0.391926 -0.387346 -0.382325 -0.377634 -0.375601 -0.365744 -0.359335 -0.355171 -0.351881 -0.349301 -0.345535 -0.338225 -0.336735 -0.327547 -0.325274 -0.323071 -0.314538 -0.311257 -0.303021 -0.301737 -0.296079 -0.289798 -0.283630 -0.277786 -0.270562 -0.262531 -0.232481 -0.216469 -0.200823 -0.189459 -0.082642 -0.068352 -0.028854 0.014874 0.057764 0.063612 0.073461 0.076232 0.081501 0.086923 0.091795 0.102639 0.104002 0.107853 0.112629 0.117781 0.120244 0.123658 0.126040 0.128025 0.128444 0.135222 0.138686 0.139907 0.143766 0.145315 0.151379 0.154178 0.160242 0.162208 0.166445 0.172484 0.180630 0.183903 0.190261 0.192519 0.198378 0.202134 0.207180 0.214914 0.217436 0.217617 0.221129 0.224944 0.230195 0.241386 0.243776 0.251361 0.252224 0.260457 0.262225 0.264929 0.273802 0.285571 0.287015 0.293158 0.300817 0.302023 0.306791 0.318148 0.319246 0.335398 0.342253 0.345910 0.347961 0.351699 0.358978 0.365289 0.367238 0.375329 0.377627 0.386193 0.392727 0.397062 0.408307 0.412119 0.416080 0.426294 0.433060 0.443263 0.445663 0.448884 0.452009 0.458560 0.467478 0.477556 0.481326 0.493957 0.500072 0.506909 0.515778 0.521128 0.525645 0.535898 0.549327 0.552912 0.565758 0.566339 0.576038 0.587452 0.600081 0.603556 0.618806 0.623492 0.628243 0.645970 0.662243 0.672999 0.681712 0.692378 0.721842 0.739464 0.753284 0.782823 0.787104 0.795913 0.807607 0.821934 0.847906 0.850819 0.861105 0.875377 0.889700 0.912186 0.925204 0.937627 0.951663 0.957635 0.968329 0.982697 0.985068 0.991734 0.999725 1.009002 1.028872 1.045186 1.058335 1.071862 1.075307 1.083424 1.090168 1.100514 1.113366 1.116474 1.118527 1.141826 1.154002 1.167853 1.179303 1.197498 1.203664 1.220790 1.233990 1.245957 1.265203 1.267606 1.299445 1.310782 1.321908 1.358846 1.374581 1.409274 1.435953 1.474822 1.493513 1.557111 1.639832 1.687791 1.712991 22.362781 22.451627 22.490128 22.521831 22.566748 22.589194 22.605811 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6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13254 0.85913 0.97639 0.86985 1.09954 1.25294 1.01277 0.32641 0.40882 0.27333 1.13254 0.85915 0.97838 0.85285 1.10417 1.26797 0.99407 0.28059 0.39094 0.35004 1.17441 0.81386 0.72109 0.53987 0.82726 0.86600 0.85903 0.01546 -0.02271 -0.12048 1.17434 0.81393 0.71838 0.60327 0.86579 0.85268 0.89469 0.02533 0.03015 0.11042 1.17429 0.81387 0.71577 0.65740 0.87272 0.86099 0.89853 0.06372 0.06235 0.15237 1.17434 0.81392 0.72174 0.62980 0.86013 0.86921 0.89451 0.04320 0.04323 0.15957 1.17429 0.81417 0.72010 0.64226 0.84736 0.89207 0.91907 0.09983 0.17110 0.28159 1.17444 0.81380 0.74623 0.44310 0.87494 0.90449 0.77540 -0.16086 -0.12441 0.15635 1.17427 0.81407 0.72056 0.68562 0.86771 0.89602 0.91016 0.10572 0.14287 0.21547 1.17429 0.81419 0.71988 0.64456 0.88503 0.83653 0.93528 0.14131 0.09835 0.22801 1.17433 0.81376 0.71324 0.68027 0.87375 0.85712 0.85540 0.03610 -0.01936 0.02974 1.17430 0.81411 0.72175 0.64961 0.85014 0.90004 0.90207 0.05789 0.19307 0.18693 1.17439 0.81397 0.73955 0.60871 0.88446 0.93099 0.77967 0.09296 0.14781 0.25759 1.17421 0.81421 0.71962 0.73851 0.93002 0.92637 0.86240 0.22463 0.26939 0.14806 1.17454 0.81380 0.76471 0.39250 0.88797 0.90164 0.73376 -0.10417 -0.18469 0.08601 1.17422 0.81414 0.71887 0.69734 0.88449 0.88613 0.91876 0.17148 0.13929 0.23414 1.17425 0.81406 0.72118 0.68833 0.87308 0.89554 0.91599 0.14031 0.16268 0.23480 1.17469 0.81376 0.79353 0.38444 0.80293 0.86837 0.75884 0.10709 0.06638 0.07589 1.17428 0.81419 0.72507 0.71802 0.93047 0.92797 0.83627 0.24515 0.25104 0.13046 1.17438 0.81399 0.74792 0.58891 0.90731 0.90573 0.80981 0.16360 0.19812 0.24734 1.17468 0.81389 0.79425 0.34281 0.85005 0.90441 0.69681 0.06987 0.07750 0.15930 1.17421 0.81423 0.72620 0.72423 0.93174 0.88311 0.92094 0.22641 0.16846 0.23513 0.51637 0.25480 0.51401 0.24954 0.51536 0.25739 0.51684 0.26832 0.51565 0.25353 0.50979 0.27203 0.51280 0.27367 0.51048 0.22455 0.51592 0.27418 0.51560 0.25324 0.51292 0.26258 0.51771 0.26231 0.51217 0.25306 0.51202 0.24727 0.51144 0.26027 0.50875 0.26886 0.51265 0.24212 0.50675 0.23904 0.50928 0.24527 0.51020 0.25162 0.51324 0.26937 0.51024 0.25421 0.51100 0.21112 0.50256 0.25412 0.50824 0.23794 0.50571 0.23864 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 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 -0.211727 -0.210695 0.326190 -0.088976 -0.272008 -0.209662 -0.561831 0.396498 -0.532462 -0.477410 -0.014357 -0.449913 -0.430088 -0.807414 0.533920 -0.638870 -0.620213 0.154062 -0.752925 -0.557113 0.116427 -0.804660 0.228835 0.236455 0.227257 0.214842 0.230823 0.218180 0.213526 0.264962 0.209896 0.231162 0.224503 0.219975 0.234767 0.240710 0.228284 0.222388 0.245224 0.254207 0.245448 0.238181 0.217382 0.235551 0.277887 0.243316 0.253817 0.255647 0.00000 -8.99754252e-01 -7.46291367e-01 2.34759233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2869 -1.8969 0.5967 3.0306 -181.9738 -126.2467 -131.4465 -18.6432 -19.6762 -1.4455 -35.4181 20.3089 15.1092 -18.6432 -19.6762 -1.4455 -75.3780 -4.7869 10.1786 -17.3922 -69.6442 23.4068 4.4864 -3.6239 -0.7508 -23.6022 -10381.5264 -1655.3886 -728.7864 -585.5308 -519.7783 -53.2231 -23.0875 18.5840 -3.8350 -1681.1977 -1520.8348 -394.8745 -77.8045 -6.1572 0.8648 0 -926.9148935 6.514E-9 6.385E-5 -26.3325033,15.0991949,11.2333083,-13.8607605,-14.6288057,-1.0747176 C01 [X(C20H26O2)] -0.8997543 -0.7462914 0.2347592 @ -0.000106608 -0.000030422 -0.000132520 0.000182326 0.000077524 0.000048806 0.000037111 0.000065788 0.000245813 -0.000030642 0.000133417 -0.000025924 0.000006734 -0.000031546 0.000045788 0.000214464 -0.000238643 -0.000225762 -0.000032369 -0.000029431 0.000000648 0.000018384 -0.000024400 -0.000060391 -0.000031348 -0.000064464 -0.000011667 0.000086839 0.000045656 0.000012401 0.000084112 0.000079078 -0.000003922 -0.000023232 -0.000042931 0.000006831 -0.000068241 -0.000002298 0.000008960 -0.000026165 -0.000032769 -0.000064272 0.000017820 -0.000004357 -0.000000373 -0.000029994 -0.000075739 0.000010498 -0.000092797 0.000005491 -0.000019125 -0.000028096 0.000038927 0.000216718 -0.000009164 -0.000016196 -0.000046485 0.000033493 0.000034565 -0.000006147 -0.000226807 -0.000110760 -0.000026168 -0.000040898 0.000198299 -0.000003821 -0.000023393 0.000000062 0.000019647 -0.000016616 0.000020948 -0.000019422 -0.000050370 0.000075273 0.000073800 0.000017531 0.000024983 0.000002794 -0.000001684 -0.000006735 0.000015570 -0.000026386 -0.000033266 -0.000004114 0.000068472 0.000006242 -0.000005136 -0.000043128 0.000032864 0.000001963 -0.000026276 -0.000012549 -0.000025485 0.000016087 0.000007493 -0.000013104 0.000000389 0.000009041 -0.000001925 0.000012667 -0.000011201 -0.000020798 0.000042068 -0.000002607 -0.000016348 0.000027925 0.000001704 0.000011073 0.000004854 0.000010043 0.000002507 -0.000004512 0.000038643 -0.000008040 -0.000004738 0.000036794 0.000010929 0.000038055 -0.000022200 -0.000001265 0.000022966 -0.000030687 -0.000006609 0.000003327 -0.000002479 0.000013160 0.000004549 0.000017989 0.000010221 -0.000004746 -0.000004774 0.000010962 -0.000004019 0.000021067 -0.000005687 0.000021851 -0.000040377 0.000005559 -0.000021969 -0.000049733 -0.000015395 0.000012174 -0.000061329 -0.000004742 272.21279999999985 AuxInfo=1/0/N:22,14,19,16,12,10,7,13,9,20,17,18,15,21,5,6,4,8,3,11,1,2/CRV:8.3,10.3,12.3,13.3,14.3,18.3,21.1,22.1/rA:48O1O1CCCCCC3CCCCC3CC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s7;s8;s5;s8s9;s3;s11;s12s15;s11;s1s6;s11;s15;s2s17s20;s18;s4;s5;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000248585 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,14,19,16,12,10,7,13,9,20,17,18,15,21,5,6,4,8,3,11,1,2/CRV:8.3,10.3,12.3,13.3,14.3,18.3,21.1,22.1/rA:48O1O1CCCCCC3CCCCC3CC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s7;s8;s5;s8s9;s3;s11;s12s15;s11;s1s6;s11;s15;s2s17s20;s18;s4;s5;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30592.inp" -scrdir="/scratch/" chk=000248585-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 000248585 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000255 0.000065 0.025820 0.003941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.3951704589 272 632 272 81 81 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 48 48 48 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 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,14,19,16,12,10,7,13,9,20,17,18,15,21,5,6,4,8,3,11,1,2/CRV:8.3,10.3,12.3,13.3,14.3,18.3,21.1,22.1/rA:48O1O1CCCCCC3CCCCC3CC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s7;s8;s5;s8s9;s3;s11;s12s15;s11;s1s6;s11;s15;s2s17s20;s18;s4;s5;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.077261 0.000000 3.381294 7.755296 0.000000 4.504039 7.239619 1.562939 0.000000 5.730047 6.066654 2.590992 1.542348 0.000000 2.445167 9.118072 1.584568 2.402693 3.843579 0.000000 4.191577 8.602890 2.461992 1.548558 2.647762 2.504756 0.000000 6.246456 4.941433 2.919430 2.527137 1.539016 4.389450 3.958570 0.000000 4.375463 6.869561 1.547141 2.509754 3.057230 2.651524 3.816695 2.567174 0.000000 2.916496 9.686616 2.482312 2.463542 3.885758 1.561691 1.565215 4.908761 3.877031 0.000000 7.704440 3.690107 4.435532 3.944965 2.619412 5.927019 5.255542 1.543279 3.982595 6.360940 0.000000 6.973425 5.867470 3.954642 2.549383 1.554854 4.939809 3.216737 2.563210 4.379278 4.673669 3.024955 0.000000 5.711059 5.409458 2.536059 2.820262 2.536660 3.944168 4.333384 1.363287 1.524110 4.873483 2.540065 3.731989 0.000000 3.230792 8.228411 1.550125 2.588473 3.074688 2.585460 3.085498 3.400033 2.537123 3.142521 4.683919 4.564248 3.175136 0.000000 8.580513 3.553857 5.282662 4.356778 2.945749 6.625055 5.451909 2.543307 5.057574 6.773994 1.542968 2.491830 3.747287 5.675231 0.000000 8.263202 4.979184 5.162576 3.940256 2.580511 6.338127 4.662977 3.011673 5.367445 6.141931 2.626511 1.553084 4.348664 5.526470 1.502189 0.000000 8.658228 2.499200 5.399617 5.106173 3.990635 6.847276 6.543195 2.635517 4.532239 7.508663 1.558792 4.321406 3.021202 5.770854 2.422698 3.847420 0.000000 1.261713 10.205573 2.615547 3.819876 5.132916 1.530445 3.824704 5.501883 3.392496 2.592611 7.010771 6.366056 4.835467 2.990547 7.892402 7.693699 7.842363 0.000000 7.896679 4.474702 4.946607 4.656140 3.275007 6.509796 5.766744 2.523880 4.702441 6.865987 1.569549 3.866002 3.398057 4.683287 2.527488 3.261933 2.556018 7.414981 0.000000 9.794901 2.459684 6.442761 5.557510 4.238699 7.761928 6.703945 3.620411 6.002074 7.993101 2.419417 3.664749 4.609909 6.919257 1.367562 2.585223 2.431744 9.028769 3.376232 0.000000 9.960091 1.261838 6.619300 6.043662 4.821396 8.004051 7.381004 3.753614 5.860552 8.502218 2.472441 4.655260 4.380728 7.072528 2.340166 3.809353 1.544507 9.129591 3.402188 1.479963 0.000000 2.429349 10.414096 3.474485 4.789297 6.038305 2.604687 5.099261 6.078014 3.609165 3.932767 7.550277 7.291673 5.122257 4.002962 8.550873 8.573156 8.113382 1.524774 8.062802 9.556076 9.451617 0.000000 5.012642 7.064113 2.154786 1.113526 2.147361 2.633093 2.165896 2.808040 2.615989 2.845251 4.180695 2.702043 2.947043 3.508539 4.450933 4.142486 5.116673 4.127329 5.196334 5.480877 5.939624 4.860880 0.000000 5.686832 6.565339 2.922471 2.170929 1.114136 4.197560 2.831317 2.166887 3.623212 4.079631 2.947469 2.159137 3.147220 2.823299 3.337715 2.822752 4.452212 5.317003 3.034550 4.699403 5.309090 6.365979 3.066331 0.000000 3.267743 8.979812 2.174254 2.710201 4.167944 1.109859 3.020565 4.566948 2.712554 2.204581 6.095687 5.085986 4.015225 3.497233 6.719242 6.519610 6.847997 2.149004 6.910288 7.734202 7.932173 2.652115 2.458921 4.763316 0.000000 5.089784 8.776762 3.416584 2.216226 3.103863 3.319303 1.104273 4.491073 4.612233 2.226235 5.661935 3.130776 5.006350 4.172220 5.569045 4.606685 6.933464 4.691373 6.307889 6.742931 7.575719 5.900955 2.419535 3.419492 3.568582 0.000000 4.386664 8.842207 2.937904 2.195413 2.793927 3.208380 1.107080 4.192221 4.363258 2.215094 5.334963 3.389972 4.726237 2.997311 5.529177 4.626023 6.753269 4.293474 5.553831 6.854569 7.589298 5.683288 3.073681 2.529935 3.940168 1.777608 0.000000 4.704877 7.049197 2.195840 2.878607 3.633950 2.748006 4.123712 3.186362 1.112374 4.037832 4.558063 4.705884 2.164905 3.488089 5.466480 5.789161 4.917252 3.545535 5.521094 6.278107 6.120524 3.490217 2.540211 4.400702 2.347678 4.744099 4.884759 0.000000 4.241772 7.374022 2.203008 3.485654 3.982445 3.102605 4.651633 3.351829 1.109258 4.484675 4.610629 5.391220 2.152996 2.679633 5.861838 6.279378 5.000375 3.336396 5.106861 6.762284 6.443295 3.262116 3.692627 4.361677 3.265439 5.542038 5.089558 1.775100 0.000000 2.438269 10.452941 3.048102 3.263131 4.521545 2.189240 2.223669 5.569082 4.525536 1.103601 6.979423 5.390583 5.540624 3.190419 7.456996 6.773193 8.195866 2.629231 7.268601 8.735400 9.245955 4.120184 3.847096 4.460684 3.053683 2.935108 2.368926 4.842599 4.952950 0.000000 3.480830 10.284710 3.382431 3.190894 4.649274 2.205351 2.225775 5.688200 4.607964 1.104500 7.133534 5.194513 5.640130 4.219729 7.413797 6.723087 8.224428 3.114365 7.774739 8.567605 9.128456 4.265696 3.242324 4.971809 2.389143 2.389743 2.997996 4.529488 5.253586 1.777465 0.000000 6.937156 6.895455 4.291364 2.793457 2.187011 5.038314 2.879744 3.511243 5.030395 4.425301 4.043613 1.106221 4.616323 4.807726 3.449186 2.186871 5.402820 6.466155 4.666039 4.595362 5.693602 7.551608 3.054408 2.461064 5.269411 2.556963 2.908492 5.355567 6.035875 5.051337 4.862236 0.000000 7.233197 5.731424 4.168101 2.753065 2.185572 4.985621 3.523955 2.860969 4.389639 4.826587 3.387609 1.108376 3.809687 5.091734 2.782140 2.183435 4.385807 6.475469 4.548068 3.673967 4.606188 7.254479 2.434310 3.078591 4.885918 3.265766 3.993839 4.451860 5.469100 5.702190 5.167199 1.783948 0.000000 6.471112 4.947971 3.510415 3.913413 3.531786 4.847776 5.429455 2.125995 2.229717 5.903361 2.731894 4.599254 1.098593 4.015677 4.072414 4.974087 2.633365 5.570288 3.544418 4.673498 4.093735 5.615828 3.945651 4.082207 4.837061 6.089492 5.809950 2.682566 2.449462 6.551925 6.649689 5.563377 4.611347 0.000000 4.307414 7.471084 2.198055 2.883141 2.777184 3.549777 3.623813 2.856756 2.752100 4.046988 3.900611 4.286716 2.833418 1.104042 4.987282 4.971275 5.016586 4.053596 3.674934 6.215597 6.322275 4.929304 3.828527 2.341433 4.343196 4.633320 3.394199 3.828090 2.897756 4.149417 5.121727 4.664459 4.938056 3.576086 0.000000 3.069190 8.972058 2.215713 2.845912 3.394857 2.805555 2.767601 4.104861 3.514436 2.816551 5.327681 4.712766 4.128084 1.103394 6.127219 5.719031 6.569593 3.180002 5.214569 7.442815 7.770916 4.466679 3.869560 2.925899 3.853573 3.845592 2.379097 4.364123 3.739882 2.563362 3.914594 4.703428 5.345090 5.036255 1.793764 0.000000 2.833459 8.842946 2.199496 3.546951 4.107649 2.883606 4.013137 4.192026 2.820180 3.713164 5.435810 5.624631 3.669955 1.104716 6.572635 6.553791 6.348460 2.711134 5.360111 7.757705 7.750674 3.496286 4.337576 3.883496 3.777224 5.110144 3.966982 3.728836 2.517442 3.611268 4.732888 5.904278 6.093358 4.310977 1.780530 1.773961 0.000000 8.288458 5.551016 5.386110 4.271222 2.851297 6.609398 4.815956 3.406364 5.751925 6.316123 2.961343 2.176949 4.765225 5.442835 2.150619 1.110384 4.323488 7.871010 3.028652 3.252619 4.389410 8.858629 4.723626 2.639718 6.962221 4.864064 4.519203 6.338931 6.570849 6.784651 6.996825 2.481297 3.089062 5.407093 4.790468 5.507145 6.467990 0.000000 9.141825 5.206252 6.086333 4.746626 3.540510 7.141035 5.315612 4.018653 6.304453 6.825389 3.560089 2.203856 5.313761 6.543153 2.161629 1.104650 4.561451 8.558104 4.234827 2.753004 4.176653 9.445223 4.800354 3.829821 7.239748 5.046085 5.317494 6.611232 7.263545 7.493072 7.281295 2.543669 2.510006 5.904890 6.043817 6.675371 7.589846 1.781458 0.000000 8.379604 2.878233 5.144831 4.953885 4.119904 6.472144 6.465672 2.697564 4.065884 7.277674 2.215684 4.521981 2.678515 5.752403 3.051105 4.366960 1.106098 7.447780 3.440159 3.045946 2.148676 7.557596 4.771890 4.783811 6.319761 6.846727 6.844595 4.240663 4.536323 8.046630 7.912734 5.624134 4.357331 2.138505 5.162885 6.635252 6.259377 5.004065 5.047813 0.000000 8.961971 2.785567 5.869639 5.806246 4.709419 7.368016 7.243360 3.290962 4.924302 8.126909 2.248436 5.229181 3.454211 6.026562 3.309806 4.705805 1.103289 8.203303 2.614680 3.286470 2.194675 8.399820 5.928874 4.999977 7.445199 7.744190 7.371734 5.416982 5.168328 8.727088 8.917361 6.278157 5.402266 2.833548 5.181783 6.873076 6.463970 4.997496 5.467803 1.781422 0.000000 8.993171 4.080981 6.044095 5.685697 4.242279 7.604212 6.767654 3.494245 5.739148 7.928658 2.212414 4.568158 4.362218 5.772695 2.756992 3.625405 2.747511 8.518284 1.105223 3.229066 3.186193 9.140065 6.167687 4.003106 7.975449 7.232634 6.521921 6.508562 6.118671 8.331906 8.818063 5.353707 5.216151 4.349582 4.743866 6.271319 6.423817 3.332592 4.418416 3.803290 2.633259 0.000000 7.558107 5.388580 4.788835 4.376894 2.980298 6.288008 5.242468 2.776365 4.897433 6.420960 2.231145 3.541009 3.807748 4.357897 2.813385 3.005431 3.531515 7.211740 1.104813 3.895615 4.258420 8.047931 5.081376 2.411897 6.812903 5.775430 4.853773 5.777910 5.362117 6.721574 7.352683 4.124845 4.428777 4.215245 3.367065 4.670528 5.139484 2.457811 4.000317 4.344512 3.708759 1.789397 0.000000 7.534975 4.960003 4.795592 4.862506 3.703725 6.376398 6.021309 2.766264 4.416789 6.918039 2.201272 4.618862 3.217174 4.354729 3.489358 4.257333 2.843182 7.083412 1.104281 4.272743 3.997768 7.620909 5.455734 3.424232 6.826697 6.713468 5.814728 5.325332 4.587022 7.247344 7.886982 5.412955 5.260086 3.194823 3.298910 5.006251 4.832533 4.034672 5.274279 3.570638 2.562452 1.796223 1.786564 0.000000 10.666207 2.842971 7.328492 6.305331 5.019314 8.570876 7.329412 4.599767 6.963184 8.682184 3.477771 4.159582 5.624643 7.851966 2.201273 2.969165 3.478260 9.901760 4.335087 1.092925 2.268205 10.465465 6.161701 5.474890 8.501582 7.223855 7.478978 7.169133 7.775155 9.446330 9.178295 4.948093 4.080864 5.722165 7.180264 8.302643 8.736531 3.641519 2.708023 4.015813 4.289399 4.067199 4.734827 5.288420 0.000000 3.063146 10.873461 4.099414 5.196266 6.556521 2.967014 5.408426 6.661771 4.219672 4.145368 8.157424 7.661527 5.731052 4.872970 9.043821 9.022161 8.680007 2.160883 8.819204 10.000539 9.936526 1.108117 5.065535 7.001496 2.661778 6.049854 6.129363 3.829397 4.044076 4.446923 4.190000 7.879734 7.487684 6.234760 5.821594 5.269674 4.504288 9.400829 9.813992 8.037994 9.055083 9.893155 8.814730 8.457798 10.852801 0.000000 3.233962 9.523819 3.214161 4.571797 5.661729 2.792824 5.212521 5.447251 2.887796 4.312621 6.855995 6.943796 4.347707 3.868357 7.932866 8.128163 7.263172 2.185287 7.436269 8.850686 8.621915 1.105142 4.565275 6.079330 2.685425 6.024832 5.834287 2.708928 2.416119 4.672480 4.739283 7.358551 6.859636 4.702136 4.623947 4.573864 3.391103 8.473334 9.020212 6.648965 7.510987 8.481093 7.556639 6.958590 9.788442 1.776256 0.000000 2.571688 11.191110 4.300876 5.707885 6.887429 3.529068 5.957066 6.880845 4.423740 4.744391 8.307202 8.214730 5.887805 4.510164 9.397102 9.447957 8.847032 2.170829 8.677435 10.415706 10.247065 1.101331 5.883964 7.100042 3.725164 6.814603 6.416128 4.429969 3.865709 4.720016 5.113562 8.463684 8.250866 6.294042 5.410532 4.920979 3.776498 9.657077 10.361668 8.325761 9.025999 9.743776 8.655087 8.130381 11.360487 1.795091 1.809107 0.000000 C20H26O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,14,19,16,12,10,7,13,9,20,17,18,15,21,5,6,4,8,3,11,1,2/CRV:8.3,10.3,12.3,13.3,14.3,18.3,21.1,22.1/rA:48O1O1CCCCCC3CCCCC3CC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s7;s8;s5;s8s9;s3;s11;s12s15;s11;s1s6;s11;s15;s2s17s20;s18;s4;s5;s6;s7;s7;s9;s9;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6810460 0.1504981 0.1363285 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= 17020 NPrTT= 85618 LenC2= 15177 LenP2D= 48649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -926.432982786339 -926.596675820163 -0.163693033824 -926.719215533060 -0.122539712896 -925.727445778078 0.991769754981 -926.821203120399 -1.093757342320 -926.899072586727 -0.077869466329 -926.913625675348 -0.014553088621 -926.914344298129 -0.000718622781 -926.914483549672 -0.000139251542 -926.914497721122 -0.000014171450 -926.914887509797 -0.000389788675 -926.914886761544 0.000000748252 -926.914888282278 -0.000001520733 -926.914888450594 -0.000000168317 -926.914888581993 -0.000000131399 -926.914888583715 -0.000000001721 -926.914888584608 -0.000000000894 -926.914888584673 -0.000000000065 -926.914888584648 0.000000000025 -926.914888585 19 9.220972506812e+02 -5.885977543435e+03 2.171570233710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449824. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.53D+02 1.10D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.27D+02 3.86D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 4.14D-01 4.76D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.80D-04 8.79D-04. 74 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.60D-08 8.84D-06. 4 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.05D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.18D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.894 -2.391 204.297 -9.393 5.890 160.231 423.051 -25.160 378.293 -42.260 35.106 307.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6181.800S 2018-01-27T09:55:07.000+01:00 -18.75646 -18.74145 -9.99063 -9.97786 -9.93638 -9.93574 -9.92575 -9.91748 -9.91744 -9.91640 -9.91348 -9.91135 -9.90875 -9.90739 -9.90618 -9.90554 -9.90337 -9.90164 -9.90063 -9.89708 -9.89470 -9.88468 -0.95146 -0.93472 -0.80894 -0.79000 -0.74083 -0.72956 -0.70097 -0.69221 -0.67091 -0.65974 -0.64071 -0.63118 -0.61885 -0.59572 -0.56725 -0.54562 -0.53246 -0.51325 -0.48743 -0.47499 -0.47127 -0.46443 -0.44388 -0.43086 -0.42064 -0.41888 -0.41675 -0.40590 -0.39829 -0.39193 -0.38735 -0.38233 -0.37763 -0.37560 -0.36574 -0.35933 -0.35517 -0.35188 -0.34930 -0.34553 -0.33822 -0.33673 -0.32755 -0.32527 -0.32307 -0.31454 -0.31126 -0.30302 -0.30174 -0.29608 -0.28980 -0.28363 -0.27779 -0.27056 -0.26253 -0.23248 -0.21647 -0.20082 -0.18946 -0.08264 -0.06835 -0.02885 0.01487 0.05776 0.06361 0.07346 0.07623 0.08150 0.08692 0.09179 0.10264 0.10400 0.10785 0.11263 0.11778 0.12024 0.12366 0.12604 0.12802 0.12845 0.13522 0.13869 0.13991 0.14377 0.14531 0.15138 0.15418 0.16024 0.16221 0.16645 0.17248 0.18063 0.18390 0.19026 0.19252 0.19838 0.20214 0.20718 0.21491 0.21743 0.21762 0.22113 0.22494 0.23020 0.24139 0.24378 0.25136 0.25223 0.26045 0.26223 0.26493 0.27380 0.28557 0.28701 0.29315 0.30082 0.30202 0.30679 0.31815 0.31925 0.33540 0.34225 0.34591 0.34796 0.35170 0.35897 0.36528 0.36724 0.37533 0.37762 0.38619 0.39273 0.39706 0.40831 0.41212 0.41608 0.42630 0.43306 0.44327 0.44566 0.44888 0.45202 0.45856 0.46748 0.47756 0.48133 0.49396 0.50007 0.50691 0.51578 0.52112 0.52565 0.53590 0.54933 0.55292 0.56576 0.56633 0.57605 0.58745 0.60008 0.60356 0.61880 0.62349 0.62823 0.64597 0.66225 0.67300 0.68171 0.69239 0.72184 0.73946 0.75328 0.78282 0.78710 0.79591 0.80761 0.82193 0.84791 0.85082 0.86111 0.87538 0.88970 0.91219 0.92520 0.93763 0.95166 0.95763 0.96833 0.98269 0.98507 0.99173 0.99973 1.00900 1.02887 1.04519 1.05834 1.07186 1.07530 1.08342 1.09017 1.10052 1.11337 1.11647 1.11853 1.14183 1.15400 1.16785 1.17930 1.19750 1.20366 1.22079 1.23399 1.24596 1.26520 1.26761 1.29944 1.31078 1.32191 1.35885 1.37458 1.40928 1.43595 1.47482 1.49351 1.55711 1.63983 1.68779 1.71299 22.36278 22.45163 22.49013 22.52183 22.56675 22.58919 22.60581 22.60963 22.62038 22.64115 22.65040 22.66858 22.67890 22.68221 22.70448 22.72160 22.72607 22.74908 22.75329 22.78549 41.55168 41.55879 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 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 -0.211749 -0.210692 0.326153 -0.088845 -0.271914 -0.209701 -0.561862 0.396456 -0.532466 -0.477416 -0.014270 -0.449918 -0.430126 -0.807422 0.533845 -0.638833 -0.620235 0.154110 -0.752942 -0.557078 0.116430 -0.804683 0.228807 0.236404 0.227271 0.214841 0.230829 0.218185 0.213527 0.264960 0.209899 0.231164 0.224497 0.219973 0.234754 0.240715 0.228286 0.222379 0.245220 0.254212 0.245450 0.238186 0.217382 0.235552 0.277875 0.243320 0.253822 0.255649 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 O O C C C C C C C C C C C C C C C C C C C C -0.211749 -0.210692 0.326153 0.139963 -0.035510 0.017570 -0.116192 0.396456 -0.100755 -0.002556 -0.014270 0.005743 -0.210152 -0.103668 0.533845 -0.171234 -0.120573 0.154110 -0.061822 -0.279203 0.116430 -0.051892 0.00000 -8.99035070e-01 7.44385119e-01 -2.43264193e-01 2.70894299e+02 -2.39061876e+00 2.04297416e+02 -9.39341899e+00 5.89030619e+00 1.60230837e+02 -0.0006 -0.0006 -0.0003 5.0808 7.5706 11.1528 35.7413 44.4088 63.8008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6965 44.2908 63.7848 75.7834 87.4996 111.7706 125.4626 136.4767 167.9042 178.1274 200.6119 207.3816 222.2022 236.6170 239.6349 249.3888 268.8573 276.9322 304.1728 324.9331 351.1639 360.7071 369.3439 403.6522 423.3217 443.6141 481.1045 513.8440 526.1472 540.3436 549.4971 578.2302 581.4718 592.4544 601.7439 664.1100 666.0180 695.9791 714.4286 765.3229 803.1386 821.5391 828.7798 842.5865 849.4309 869.0491 886.9083 899.0703 906.4189 911.6929 922.2813 940.6452 948.1238 959.5092 971.3650 997.0063 1002.0288 1023.1860 1025.5819 1041.4564 1045.1310 1049.7811 1072.1288 1082.0264 1097.0804 1100.7194 1115.9830 1137.4767 1144.1348 1154.6014 1161.7578 1172.4940 1179.8118 1189.2815 1197.1394 1212.6367 1217.1798 1218.9672 1233.9374 1246.6000 1252.3639 1267.0207 1276.3978 1288.3142 1291.7895 1306.6713 1312.2074 1320.5747 1328.8354 1334.2898 1341.7710 1351.3785 1363.6585 1367.6034 1380.4513 1399.6616 1436.1174 1444.1189 1451.3691 1454.3605 1458.2871 1464.9720 1466.0612 1467.1180 1477.6371 1479.1075 1482.3981 1491.4650 1623.9995 1626.0920 1632.7605 1662.3462 2913.7434 2936.2203 2939.0675 2963.5345 2972.0273 2978.1993 2978.5523 2980.4207 2987.8888 2990.9892 2993.3671 3009.9330 3014.4754 3044.1183 3048.0866 3050.0929 3061.5658 3074.6527 3076.6644 3078.4321 3080.2427 3084.8185 3092.4292 3104.6639 3117.9260 3176.4805 4.5346 4.5595 4.0468 4.2263 3.1331 3.5586 1.0353 2.5703 4.0273 2.6829 2.2284 1.9894 2.5674 1.1134 2.3770 2.3197 2.3579 2.8971 3.3870 2.6262 3.2217 2.3586 2.9295 3.3213 2.9848 3.4903 3.8682 3.2808 2.7066 4.2273 3.4257 3.0249 3.2034 3.6748 3.9805 2.7924 3.3903 2.8416 2.4673 3.2967 2.9246 1.6923 1.7768 1.7437 2.6230 1.3898 2.0692 2.2251 1.8149 2.2314 3.0857 1.7451 2.0546 1.8773 1.9579 1.9914 2.0699 1.9923 2.1676 2.2684 2.1480 1.9465 2.1790 2.2690 2.3830 2.6229 1.6290 1.5186 2.0133 1.7189 1.7727 1.4769 2.0497 1.5044 1.8226 3.6825 1.5176 1.4610 1.6071 1.5970 1.8817 1.3811 1.3098 1.5510 1.3999 1.6537 1.3811 2.1940 1.4545 1.6051 1.6631 1.4546 1.6063 1.2646 1.2051 1.2002 1.0835 1.0729 1.0691 1.0921 1.0710 1.0822 1.0598 1.0726 1.0550 1.0650 1.0706 1.0769 7.4369 8.3751 10.7901 7.6318 1.0792 1.0783 1.0681 1.0653 1.0783 1.0418 1.0348 1.0597 1.0567 1.0462 1.0908 1.0619 1.0630 1.0985 1.0987 1.1004 1.0947 1.1005 1.0992 1.1029 1.0998 1.1008 1.0994 1.0895 1.1005 1.0977 0.0034 0.0053 0.0097 0.0143 0.0141 0.0262 0.0096 0.0282 0.0669 0.0502 0.0528 0.0504 0.0747 0.0367 0.0804 0.0850 0.1004 0.1309 0.1846 0.1634 0.2341 0.1808 0.2355 0.3188 0.3151 0.4047 0.5275 0.5104 0.4415 0.7272 0.6094 0.5959 0.6381 0.7600 0.8492 0.7256 0.8861 0.8110 0.7420 1.1377 1.1115 0.6730 0.7191 0.7294 1.1151 0.6184 0.9590 1.0597 0.8785 1.0927 1.5464 0.9098 1.0882 1.0183 1.0884 1.1663 1.2245 1.2289 1.3433 1.4496 1.3824 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8.9667 5.5127 0.7440 0.7844 35.0458 24.2038 3.5933 32.2649 4.4655 11.0115 57.6543 2.9961 23.2068 24.3956 4.5058 23.3590 7.6183 2.0879 4.7510 7.3523 3.5157 5.2122 6.7743 4.2359 17.3089 8.9197 0.5033 12.7191 75.1707 11.4988 27.8128 11.1577 17.3827 11.2441 15.5591 4.8611 8.0073 10.1155 10.5557 4.2213 1.6668 3.9328 12.1713 175.8906 257.2718 122.0879 3.9414 5.2421 14.1778 52.6981 16.1524 18.7899 10.0677 20.9141 39.5853 27.3780 16.7139 33.8993 6.2561 32.9962 26.4061 48.8886 20.3463 9.6184 11.9208 23.2233 41.7163 26.1883 21.8658 20.2115 25.7652 16.1448 4.7948 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 0.07 -0.17 0.12 0.04 -0.06 0.21 0.00 0.02 -0.01 -0.02 0.04 0.00 0.00 0.02 -0.06 -0.02 0.04 0.05 -0.02 0.03 0.09 -0.01 0.02 -0.06 -0.01 0.04 -0.08 -0.04 0.02 0.19 -0.02 0.02 -0.03 0.00 -0.01 -0.11 -0.01 0.02 -0.08 0.06 -0.04 -0.01 0.00 -0.01 -0.07 0.01 0.00 -0.15 -0.02 -0.01 0.05 0.01 -0.03 0.01 -0.05 0.09 -0.03 0.02 -0.05 0.00 0.02 -0.04 0.10 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