Gaussian 09 GINC-KIMIK2031 CBGUSER 000289935 EM64L-G09RevD.01 12-Apr-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 290.21149999999983 0 1 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s3s6;s4s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23719.inp" -scrdir="/scratch/" chk=000289935.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 000289935 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 40 11 8 10 11 5 9 18 7 29 7 8 9 24 11 25 26 14 27 12 13 28 15 30 31 16 32 33 19 20 17 34 35 17 36 37 38 39 41 42 43 21 44 22 45 23 46 23 47 48 1.4158 0.9922 1.2121 1.4909 1.4872 1.3913 1.4381 1.5212 1.4977 1.4906 1.0387 1.557 1.5459 1.5498 1.1127 1.5567 1.1105 1.1104 1.5166 1.118 1.5427 1.5429 1.1285 1.5343 1.1054 1.1066 1.5344 1.1065 1.1052 1.4031 1.4025 1.5351 1.1063 1.1078 1.5352 1.1078 1.1062 1.1062 1.1068 1.1001 1.0992 1.1056 1.3978 1.0878 1.3972 1.0933 1.3981 1.0885 1.3986 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 5 5 9 4 4 7 7 7 7 8 8 9 1 1 1 5 5 6 3 3 3 6 6 25 4 4 4 6 6 14 3 3 3 12 12 13 2 2 3 10 10 10 15 15 30 10 10 10 16 16 32 9 9 19 12 12 12 17 17 34 13 13 13 17 17 36 15 15 15 16 16 38 4 4 4 41 41 42 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 21 21 21 22 22 22 23 23 23 40 10 11 11 9 18 18 7 29 29 8 9 24 9 24 24 5 6 11 6 11 11 6 25 26 25 26 26 6 14 27 14 27 27 12 13 28 13 28 28 3 7 7 15 30 31 30 31 31 16 32 33 32 33 33 19 20 20 17 34 35 34 35 35 17 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 110.8778 122.2464 114.1376 123.6085 108.5342 108.1432 111.3577 110.1639 107.4335 110.3638 105.5022 104.1163 110.3482 114.2018 110.722 111.5393 110.2036 109.7102 111.455 107.7394 111.1673 106.421 105.8855 110.1152 110.1243 111.1963 112.1701 107.374 106.7244 107.6001 110.4192 112.5022 110.3343 109.201 110.7726 110.6148 106.2559 111.0913 108.9532 109.0061 125.7957 126.7424 107.3887 109.8742 110.7309 109.9577 109.8462 110.1985 106.1752 109.8567 109.9378 110.6947 110.1938 109.8095 106.2935 118.9085 121.47 119.6199 111.42 109.7172 109.8435 109.9797 109.8406 105.8907 111.3959 109.8433 109.7399 109.8353 109.9846 105.8941 111.3633 109.8636 109.7844 109.8656 109.7944 106.0296 108.276 115.0759 108.4393 109.9341 107.5667 107.2961 120.0975 120.3621 119.5386 120.0491 120.23 119.7208 120.1856 119.8278 119.9863 120.266 119.7469 119.987 119.7807 120.1174 120.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 9 9 18 18 5 5 5 18 18 18 5 5 5 9 9 9 4 4 4 29 29 29 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 1 1 5 5 6 6 4 4 6 6 27 27 3 3 3 13 13 13 28 28 28 3 3 3 12 12 12 28 28 28 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 20 20 9 9 19 19 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 44 44 14 14 45 45 19 19 46 46 20 20 47 47 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 9 9 9 9 9 9 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 6 11 6 25 26 6 25 26 12 13 28 12 13 28 2 7 2 7 7 29 7 29 6 14 27 6 14 27 41 42 43 41 42 43 1 6 11 1 6 11 1 5 11 1 5 11 1 5 11 3 25 26 3 25 26 3 25 26 4 14 27 4 14 27 4 14 27 2 3 2 3 2 3 19 20 19 20 19 20 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 17 36 37 17 36 37 17 36 37 21 44 21 44 22 45 22 45 16 38 39 16 38 39 16 38 39 15 38 39 15 38 39 15 38 39 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 -86.4213 155.1082 37.499 176.0034 55.7006 -62.5212 -3.0318 -123.3346 118.4436 -61.5947 62.0398 -179.7879 117.3482 -119.0174 -0.8451 174.7811 -2.2715 -4.2391 178.7082 10.6689 -109.5869 -110.2662 129.478 -16.5811 104.3874 -136.5173 102.3492 -136.6822 -17.587 -173.185 63.383 -56.7512 67.6512 -55.7807 -175.9149 -120.1658 -0.4936 115.7475 -1.6933 117.9789 -125.7799 -128.9247 111.0905 -8.2184 110.516 -9.4687 -128.7777 -9.2881 -129.2728 111.4182 6.91 126.5054 -113.2384 120.6228 -119.7819 0.4743 -112.4793 7.1161 127.3723 15.5422 -102.2471 135.5332 -98.9888 143.2218 21.0021 134.5372 16.7478 -105.4719 -50.8302 126.1864 72.5433 -110.44 -170.4081 6.6086 108.5403 -71.0005 -134.1892 46.27 -11.3311 169.1281 -178.7858 59.6936 -57.3284 57.854 -63.6666 179.3114 -62.2463 176.2331 59.2111 178.6604 57.233 -59.9003 -57.889 -179.3164 63.5503 62.1799 -59.2475 -176.3808 -56.2147 -178.2536 65.735 65.8337 -56.2052 -172.2167 -177.5278 60.4333 -55.5782 56.28 -65.6467 178.3246 177.554 55.6272 -60.4014 -65.688 172.3852 56.3566 -179.9658 -0.4622 -0.4163 179.0873 179.913 0.0049 0.3754 -179.5327 55.2996 177.2568 -66.5132 177.1866 -60.8562 55.3738 -66.6517 55.3054 171.5354 -55.3314 -177.2874 66.4757 66.5999 -55.3561 -171.593 -177.2344 60.8096 -55.4274 0.1631 179.9541 -179.3446 0.4464 -0.0815 -179.9365 179.8272 -0.0279 0.1326 179.9306 -179.6581 0.1399 -0.1735 -179.9716 179.6811 -0.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 89811 LenC2= 15357 LenP2D= 48201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.41D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00193 0.00338 0.00427 0.00463 0.00489 0.00580 0.00627 0.00839 0.00868 0.01220 0.01510 0.01828 0.01843 0.01882 0.02067 0.02092 0.02101 0.02108 0.02113 0.02117 0.02119 0.02251 0.02336 0.02778 0.03491 0.03663 0.03783 0.03923 0.04115 0.04243 0.04489 0.04763 0.04772 0.04813 0.04914 0.05121 0.05380 0.05500 0.05531 0.05622 0.05964 0.05993 0.06344 0.06568 0.06727 0.06822 0.07346 0.07517 0.07739 0.07919 0.07944 0.08063 0.08104 0.08107 0.08222 0.08365 0.08597 0.08837 0.09674 0.10331 0.12012 0.12034 0.12615 0.14107 0.15463 0.15603 0.15812 0.15992 0.16000 0.16001 0.16030 0.16041 0.16060 0.16200 0.16440 0.17438 0.18189 0.19067 0.21242 0.21650 0.22002 0.22037 0.23558 0.24227 0.24661 0.25044 0.25603 0.26696 0.27074 0.27234 0.27550 0.27794 0.28502 0.28668 0.28801 0.28881 0.29240 0.30811 0.31663 0.31919 0.31988 0.32461 0.32520 0.32610 0.32831 0.32849 0.32898 0.32951 0.32956 0.32978 0.33000 0.33005 0.33014 0.33070 0.33108 0.33246 0.33668 0.33880 0.33990 0.34929 0.34974 0.34977 0.35056 0.35132 0.35962 0.38371 0.40762 0.41522 0.41729 0.42103 0.44330 0.45326 0.45813 0.45959 0.48112 0.49129 0.86802 RFO step: Lambda=-1.49228902D-08. 1 2 3 0.00192090 0.00000202 0.00000000 0.00000128 0.00000006 0.00000006 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 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 2.74828 1.88787 2.39902 2.79741 2.79517 2.59972 2.74663 2.87160 2.80352 2.83743 1.95082 2.94332 2.95509 2.94501 2.07939 2.91565 2.08883 2.09009 2.88637 2.09016 2.93140 2.92646 2.09523 2.92519 2.09717 2.09036 2.92560 2.09180 2.09772 2.67950 2.68369 2.92408 2.09153 2.09626 2.92485 2.09612 2.09161 2.09157 2.09756 2.08742 2.10592 2.08142 2.66866 2.07466 2.67055 2.07109 2.67216 2.07123 2.67187 2.07140 2.07097 1.85607 2.15770 1.98583 2.13742 1.87282 1.94899 2.01770 1.92304 1.92008 1.88518 1.82794 1.83123 1.91441 1.98990 1.92909 1.96256 1.91127 2.00809 1.87928 1.84516 1.98452 1.83767 1.83879 1.92266 1.93159 1.94658 1.94429 1.88058 1.81937 1.93887 1.87821 2.00390 1.93146 1.88819 1.95273 1.95346 1.82828 1.94020 1.88606 1.89774 2.22362 2.16136 1.89685 1.93127 1.91585 1.90933 1.90276 1.92948 1.87425 1.93086 1.91176 1.91556 1.93019 1.90092 1.87363 2.07960 2.13145 2.07153 1.94513 1.91567 1.90510 1.92615 1.90731 1.86250 1.94463 1.90620 1.91582 1.90670 1.92553 1.86305 1.94063 1.92205 1.90709 1.92157 1.90672 1.86409 1.89422 2.00147 1.88882 1.90575 1.89122 1.87966 2.11235 2.08358 2.08723 2.09995 2.09947 2.08377 2.09340 2.09376 2.09602 2.10412 2.08658 2.09249 2.08500 2.09854 2.09964 -1.69739 2.51103 0.46843 2.98645 0.88482 -1.19306 -0.08489 -2.18652 2.01879 -1.16515 1.02573 3.07901 1.90023 -2.19207 -0.13880 3.00395 -0.08284 -0.06831 3.12809 0.33674 -1.73986 -1.89122 2.31536 -0.48263 1.68493 -2.53432 1.70466 -2.41097 -0.34703 -3.10557 1.04166 -1.05670 1.03002 -1.10593 3.07890 -2.21978 -0.04679 1.96053 -0.12199 2.05100 -2.22488 -2.32150 1.85044 -0.25544 1.86088 -0.25036 -2.35625 -0.25096 -2.36220 1.81510 0.21094 2.29677 -1.88438 2.20269 -1.99467 0.10737 -1.84965 0.23618 2.33822 0.44271 -1.68239 2.45732 -1.54709 2.61099 0.46752 2.52253 0.39742 -1.74605 -0.72322 2.36596 1.39757 -1.79643 -2.87387 0.21531 1.72062 -1.38310 -2.50382 0.67565 -0.33727 2.84220 -3.09969 1.08263 -0.96977 0.98534 -1.11552 3.11526 -1.09584 3.08648 1.03408 3.09865 0.96649 -1.08641 -0.98678 -3.11894 1.11134 1.08740 -1.04476 -3.09766 -0.97137 -3.11061 1.13695 1.13728 -1.00196 -3.03758 -3.08944 1.05450 -0.98112 0.97484 -1.13313 3.11306 3.09616 0.98819 -1.04880 -1.13202 3.04320 1.00620 -3.10128 0.03443 0.00375 3.13945 3.09599 -0.04771 -0.00790 3.13159 0.96230 3.09709 -1.14373 3.09551 -1.05288 0.98948 -1.14473 0.99006 3.03242 -0.96370 -3.09877 1.14255 1.14397 -0.99109 -3.03296 -3.09632 1.05180 -0.99007 0.00227 -3.13865 -3.13343 0.00884 0.00612 -3.13868 -3.13339 0.00500 -0.00415 3.14107 3.13677 -0.00120 -0.00001 3.13795 -3.13839 -0.00042 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00008 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 0.00009 0.00008 0.00011 0.00009 0.00014 0.00095 0.00093 0.00099 -0.00201 -0.00208 -0.00196 -0.00291 -0.00299 -0.00287 -0.00047 -0.00054 0.00036 0.00029 0.00069 0.00065 0.00084 0.00080 -0.00035 -0.00041 -0.00047 -0.00050 -0.00056 -0.00062 0.00015 0.00013 0.00013 0.00036 0.00035 0.00035 -0.00073 -0.00077 -0.00073 -0.00071 -0.00075 -0.00071 0.00063 0.00065 0.00065 0.00050 0.00052 0.00052 0.00069 0.00071 0.00071 -0.00094 -0.00097 -0.00096 -0.00091 -0.00094 -0.00092 -0.00096 -0.00099 -0.00098 -0.00012 0.00006 -0.00003 -0.00026 -0.00008 -0.00017 -0.00027 -0.00010 -0.00018 -0.00022 -0.00016 -0.00025 -0.00019 -0.00018 -0.00012 -0.00046 -0.00022 -0.00050 -0.00027 -0.00040 -0.00016 0.00005 -0.00001 0.00000 0.00009 0.00003 0.00004 0.00009 0.00003 0.00004 -0.00011 -0.00015 -0.00022 -0.00016 -0.00021 -0.00028 -0.00023 -0.00027 -0.00035 0.00000 -0.00003 -0.00006 -0.00001 -0.00004 -0.00007 0.00004 0.00001 -0.00002 0.00014 0.00014 0.00013 0.00019 0.00019 0.00018 0.00026 0.00026 0.00025 0.00009 0.00012 -0.00014 -0.00011 -0.00013 0.00009 0.00011 0.00033 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00002 -0.00001 -0.00004 0.00007 0.00002 0.00005 0.00000 -0.00001 0.00002 -0.00023 -0.00019 0.00003 -0.00002 0.00007 0.00002 -0.00005 -0.00001 -0.00009 -0.00004 2.74823 1.88782 2.39898 2.79741 2.79517 2.59973 2.74661 2.87169 2.80360 2.83743 1.95080 2.94338 2.95503 2.94501 2.07938 2.91570 2.08885 2.09006 2.88639 2.09014 2.93142 2.92645 2.09521 2.92520 2.09718 2.09035 2.92560 2.09181 2.09771 2.67952 2.68367 2.92410 2.09153 2.09626 2.92486 2.09613 2.09162 2.09157 2.09756 2.08742 2.10592 2.08140 2.66865 2.07467 2.67058 2.07109 2.67219 2.07123 2.67186 2.07140 2.07098 1.85611 2.15766 1.98590 2.13734 1.87269 1.94898 2.01766 1.92301 1.92009 1.88523 1.82805 1.83116 1.91437 1.99000 1.92911 1.96245 1.91124 2.00804 1.87932 1.84522 1.98449 1.83768 1.83882 1.92261 1.93158 1.94661 1.94431 1.88057 1.81942 1.93870 1.87824 2.00391 1.93152 1.88822 1.95271 1.95347 1.82835 1.94015 1.88600 1.89779 2.22359 2.16142 1.89682 1.93125 1.91582 1.90932 1.90284 1.92947 1.87427 1.93083 1.91180 1.91550 1.93022 1.90088 1.87370 2.07955 2.13149 2.07154 1.94514 1.91569 1.90507 1.92615 1.90727 1.86253 1.94459 1.90621 1.91582 1.90671 1.92554 1.86306 1.94061 1.92204 1.90709 1.92158 1.90671 1.86411 1.89419 2.00149 1.88874 1.90577 1.89126 1.87970 2.11235 2.08357 2.08725 2.09994 2.09951 2.08373 2.09340 2.09376 2.09603 2.10411 2.08657 2.09250 2.08500 2.09854 2.09964 -1.69727 2.51112 0.46851 2.98655 0.88491 -1.19291 -0.08394 -2.18559 2.01978 -1.16716 1.02365 3.07704 1.89732 -2.19506 -0.14167 3.00348 -0.08337 -0.06795 3.12838 0.33743 -1.73922 -1.89037 2.31617 -0.48298 1.68452 -2.53479 1.70416 -2.41152 -0.34765 -3.10543 1.04179 -1.05657 1.03039 -1.10558 3.07925 -2.22050 -0.04755 1.95980 -0.12270 2.05025 -2.22559 -2.32087 1.85109 -0.25479 1.86138 -0.24984 -2.35573 -0.25027 -2.36149 1.81581 0.21000 2.29579 -1.88534 2.20178 -1.99561 0.10644 -1.85060 0.23519 2.33724 0.44260 -1.68234 2.45730 -1.54734 2.61091 0.46736 2.52226 0.39732 -1.74623 -0.72343 2.36581 1.39732 -1.79662 -2.87405 0.21519 1.72016 -1.38332 -2.50432 0.67538 -0.33767 2.84203 -3.09965 1.08262 -0.96976 0.98542 -1.11549 3.11531 -1.09576 3.08651 1.03413 3.09854 0.96634 -1.08663 -0.98695 -3.11915 1.11106 1.08717 -1.04503 -3.09800 -0.97138 -3.11065 1.13689 1.13727 -1.00200 -3.03765 -3.08940 1.05452 -0.98113 0.97498 -1.13299 3.11319 3.09636 0.98839 -1.04862 -1.13175 3.04346 1.00645 -3.10119 0.03454 0.00361 3.13934 3.09586 -0.04762 -0.00779 3.13192 0.96228 3.09708 -1.14373 3.09553 -1.05286 0.98952 -1.14470 0.99010 3.03247 -0.96374 -3.09880 1.14250 1.14394 -0.99112 -3.03301 -3.09634 1.05178 -0.99011 0.00234 -3.13862 -3.13338 0.00884 0.00611 -3.13865 -3.13362 0.00480 -0.00412 3.14104 3.13684 -0.00118 -0.00007 3.13795 -3.13848 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.009727 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.629594e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 40 11 8 10 11 5 9 18 7 29 7 8 9 24 11 25 26 14 27 12 13 28 15 30 31 16 32 33 19 20 17 34 35 17 36 37 38 39 41 42 43 21 44 22 45 23 46 23 47 48 1.4543 0.999 1.2695 1.4803 1.4791 1.3757 1.4535 1.5196 1.4836 1.5015 1.0323 1.5575 1.5638 1.5584 1.1004 1.5429 1.1054 1.106 1.5274 1.1061 1.5512 1.5486 1.1087 1.5479 1.1098 1.1062 1.5482 1.1069 1.1101 1.4179 1.4201 1.5474 1.1068 1.1093 1.5478 1.1092 1.1068 1.1068 1.11 1.1046 1.1144 1.1014 1.4122 1.0979 1.4132 1.096 1.414 1.096 1.4139 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 7 8 8 10 5 5 9 4 4 7 7 7 7 8 8 9 1 1 1 5 5 6 3 3 3 6 6 25 4 4 4 6 6 14 3 3 3 12 12 13 2 2 3 10 10 10 15 15 30 10 10 10 16 16 32 9 9 19 12 12 12 17 17 34 13 13 13 17 17 36 15 15 15 16 16 38 4 4 4 41 41 42 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 21 21 21 22 22 22 23 23 23 40 10 11 11 9 18 18 7 29 29 8 9 24 9 24 24 5 6 11 6 11 11 6 25 26 25 26 26 6 14 27 14 27 27 12 13 28 13 28 28 3 7 7 15 30 31 30 31 31 16 32 33 32 33 33 19 20 20 17 34 35 34 35 35 17 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 106.3448 123.6273 113.7798 122.4652 107.3046 111.669 115.6056 110.1823 110.0126 108.013 104.7333 104.9216 109.6878 114.0131 110.5288 112.4464 109.5077 115.0552 107.675 105.7197 113.7046 105.2907 105.3551 110.1606 110.6717 111.5309 111.3996 107.7494 104.2419 111.0893 107.6135 114.8151 110.6645 108.1855 111.8834 111.9248 104.7527 111.1655 108.0635 108.7324 127.4041 123.8367 108.6812 110.6538 109.77 109.3968 109.0203 110.551 107.3868 110.6303 109.5355 109.7534 110.5916 108.9149 107.3511 119.1522 122.1232 118.6899 111.4479 109.7598 109.1543 110.3602 109.2808 106.7136 111.419 109.2171 109.7681 109.2459 110.325 106.745 111.19 110.1251 109.2685 110.0977 109.2469 106.8046 108.5308 114.6758 108.2215 109.1916 108.3589 107.6967 121.029 119.3806 119.5896 120.3181 120.2906 119.3912 119.943 119.9638 120.0933 120.5569 119.5519 119.8909 119.4616 120.2375 120.3006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 10 10 10 11 11 11 8 8 8 11 11 11 8 8 10 10 9 9 18 18 5 5 5 18 18 18 5 5 5 9 9 9 4 4 4 29 29 29 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 1 1 5 5 6 6 4 4 6 6 27 27 3 3 3 13 13 13 28 28 28 3 3 3 12 12 12 28 28 28 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 9 9 20 20 9 9 19 19 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 44 44 14 14 45 45 19 19 46 46 20 20 47 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 5 5 5 5 9 9 9 9 9 9 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 6 11 6 25 26 6 25 26 12 13 28 12 13 28 2 7 2 7 7 29 7 29 6 14 27 6 14 27 41 42 43 41 42 43 1 6 11 1 6 11 1 5 11 1 5 11 1 5 11 3 25 26 3 25 26 3 25 26 4 14 27 4 14 27 4 14 27 2 3 2 3 2 3 19 20 19 20 19 20 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 17 36 37 17 36 37 17 36 37 21 44 21 44 22 45 22 45 16 38 39 16 38 39 16 38 39 15 38 39 15 38 39 15 38 39 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 -97.2532 143.8717 26.8389 171.1107 50.6964 -68.357 -4.864 -125.2783 115.6683 -66.7583 58.77 176.4141 108.8752 -125.5965 -7.9524 172.1138 -4.7462 -3.9138 179.2262 19.2936 -99.6869 -108.3589 132.6606 -27.6527 96.5395 -145.206 97.6697 -138.1381 -19.8836 -177.9362 59.683 -60.5444 59.0159 -63.3649 176.4078 -127.1838 -2.6807 112.3298 -6.9896 117.5134 -127.476 -133.0122 106.0224 -14.6359 106.6205 -14.3448 -135.0031 -14.3788 -135.3441 103.9976 12.0859 131.595 -107.9671 126.2047 -114.2862 6.1516 -105.977 13.5322 133.97 25.3657 -96.3941 140.7943 -88.6415 149.5988 26.7871 144.5303 22.7706 -100.0411 -41.4374 135.5598 80.075 -102.9278 -164.6608 12.3364 98.584 -79.246 -143.4582 38.7119 -19.3242 162.8458 -177.5994 62.0301 -55.5636 56.4557 -63.9148 178.4915 -62.787 176.8424 59.2487 177.5395 55.3758 -62.2467 -56.5386 -178.7023 63.6752 62.3035 -59.8602 -177.4827 -55.6556 -178.225 65.1425 65.1614 -57.408 -174.0405 -177.012 60.4186 -56.2138 55.8542 -64.9235 178.3652 177.3971 56.6193 -60.0919 -64.8597 174.3625 57.6512 -177.6903 1.9725 0.2147 179.8775 177.387 -2.7334 -0.4527 179.427 55.1358 177.4502 -65.5311 177.3597 -60.3259 56.6928 -65.5883 56.7262 173.7448 -55.2161 -177.5464 65.4635 65.5448 -56.7855 -173.7756 -177.4062 60.2634 -56.7267 0.1299 -179.8313 -179.5322 0.5066 0.3506 -179.833 -179.5302 0.2862 -0.2377 179.9699 179.7235 -0.0689 -0.0008 179.7914 -179.8166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.21149999999983 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0.51920 0.91183 0.86366 0.84721 0.16364 0.07282 0.12776 0.50671 0.18877 0.51488 0.25521 0.51586 0.26305 0.51333 0.26713 0.50250 0.25270 0.49571 0.20148 0.51622 0.28768 0.51384 0.26264 0.51387 0.26557 0.51646 0.28547 0.51521 0.28170 0.51363 0.28093 0.51361 0.28095 0.51526 0.28189 0.51546 0.27897 0.51456 0.29151 0.47567 0.15214 0.51504 0.26788 0.51816 0.27616 0.51101 0.23915 0.52148 0.24961 0.51379 0.18229 0.52033 0.25347 0.51986 0.25258 0.51992 0.24957 1.6548 -3.6720 -0.2573 4.0359 -132.2633 -139.4673 -135.0714 -5.7938 -3.0790 5.2996 3.3374 -3.8667 0.5293 -5.7938 -3.0790 5.2996 46.4517 19.1354 -25.9836 -24.2852 -20.1758 15.3221 10.4503 16.3654 -2.2343 -17.0226 -9192.1742 -1456.9680 -1253.3561 107.3451 162.0529 -100.9906 18.4077 370.9753 -21.0968 -1811.1919 -1791.7110 -429.3104 22.2435 136.9946 -27.0622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s3s6;s4s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843339 0.000000 3.475383 2.371913 0.000000 3.491983 4.453728 3.784846 0.000000 2.414120 3.262574 3.329222 1.453456 0.000000 2.541563 3.674683 2.421301 2.429625 2.438783 0.000000 1.454326 2.484656 2.373361 2.423410 1.501503 1.557538 0.000000 3.654041 3.617544 1.480324 3.272302 3.340976 1.563768 2.471873 0.000000 3.430389 4.805233 3.629419 1.519586 2.394913 1.558433 2.470767 2.618693 0.000000 4.783503 2.951567 1.479139 5.112066 4.668458 3.850181 3.799712 2.608518 5.012089 0.000000 2.420359 1.269509 1.375712 3.493234 2.549064 2.464534 1.542895 2.392963 3.639906 2.503001 0.000000 5.413899 3.896400 2.510891 6.235980 5.818577 4.485212 4.683327 3.235544 5.818296 1.551233 3.509514 0.000000 5.943215 4.155110 2.509314 5.383418 5.257912 4.586100 4.734325 3.166232 5.394990 1.548618 3.628917 2.557202 0.000000 3.797740 5.860003 4.957776 2.512451 3.265659 2.599941 3.378550 3.926893 1.527401 6.383355 4.788978 7.039529 6.879011 0.000000 6.839658 4.946436 3.869023 7.590318 7.160298 5.997455 6.116212 4.673140 7.272132 2.548799 4.807029 1.547945 2.988002 8.545871 0.000000 7.264638 5.151117 3.867556 6.907816 6.712715 6.073204 6.154784 4.625709 6.938754 2.546467 4.893924 2.987523 1.548163 8.414552 2.553673 0.000000 7.701593 5.744939 4.374043 7.785748 7.564727 6.506121 6.743936 5.018048 7.554236 2.983741 5.481710 2.557750 2.557831 8.936210 1.547355 1.547766 0.000000 4.671216 4.843645 3.926599 1.483560 2.430201 3.329216 3.384937 3.533222 2.541393 4.963677 3.936851 6.252921 4.813860 3.742535 7.426048 6.264243 7.336117 0.000000 5.213093 7.205708 6.108034 3.422340 4.470724 3.820788 4.741930 4.922144 2.540374 7.465508 6.093580 8.095007 7.767651 1.417933 9.566054 9.291522 9.819469 4.348763 0.000000 3.264685 5.821906 5.395398 3.290212 3.495957 3.068569 3.428369 4.598155 2.580039 6.860816 4.934960 7.424826 7.612431 1.420145 8.964875 9.120671 9.564960 4.719579 2.441464 0.000000 6.012564 8.297816 7.370562 4.637424 5.545665 4.999969 5.813462 6.209793 3.849831 8.758452 7.249777 9.314437 9.141075 2.463572 10.812530 10.664220 11.140871 5.644756 1.412195 2.827875 0.000000 4.426450 7.126661 6.790230 4.535655 4.789461 4.448882 4.798694 5.954957 3.871891 8.248309 6.304746 8.738401 9.008874 2.457670 10.284920 10.515459 10.917663 5.931176 2.814349 1.413195 2.442398 0.000000 5.690919 8.267282 7.668692 5.097632 5.680917 5.258730 5.840746 6.652890 4.375261 9.108523 7.343905 9.606472 9.700245 2.848923 11.143468 11.224583 11.647157 6.329845 2.446893 2.455173 1.414046 1.413895 0.000000 2.576308 4.174740 3.064740 3.343262 3.277991 1.100363 2.188951 2.205221 2.224641 4.394884 3.080113 4.691086 5.297776 2.686739 6.237659 6.705369 6.916092 4.376936 3.884138 2.827273 4.867869 4.072407 4.949255 0.000000 4.251148 4.293009 2.130982 4.251545 4.354604 2.221698 3.313389 1.105360 3.326669 2.856432 3.163471 2.921790 3.456709 4.415442 4.355415 4.730967 4.784991 4.550592 5.305809 5.034050 6.516636 6.297016 6.950209 2.367768 0.000000 4.479129 4.302780 2.137899 3.135916 3.575339 2.220541 3.142019 1.106026 2.634360 2.980459 3.109227 3.790121 2.970518 4.067816 5.047991 4.466864 5.055468 2.979222 4.834875 5.013155 6.208640 6.347116 6.862555 3.022147 1.786203 0.000000 4.448941 5.480722 3.904201 2.133003 3.266229 2.206509 3.357318 2.674885 1.106066 5.114989 4.255659 5.881810 5.218478 2.147288 7.257911 6.732802 7.346088 2.544759 2.598534 3.445446 4.004394 4.596401 4.825904 2.843237 3.248640 2.299436 0.000000 4.835887 2.444234 2.062138 5.494492 4.800678 4.452277 4.009374 3.459747 5.623558 1.108747 2.506289 2.168464 2.174943 6.968696 2.787702 2.791219 3.351832 5.357020 8.138221 7.311354 9.404335 8.697546 9.656607 5.013777 3.834107 3.874325 5.868892 0.000000 2.343244 3.750947 4.218591 2.050662 1.032327 3.098601 2.068540 4.232856 2.936197 5.567305 3.256650 6.652331 6.251108 3.350102 8.011934 7.681872 8.507845 3.193453 4.546963 3.230671 5.411832 4.358118 5.336008 3.713550 5.177587 4.543108 3.921593 5.613376 0.000000 5.655608 4.619581 2.787482 6.194772 6.005546 4.300435 4.863806 2.968609 5.549300 2.191462 3.967656 1.109772 2.833533 6.711244 2.178864 3.396902 2.834292 6.227313 7.640028 7.202531 8.845243 8.470740 9.221910 4.407682 2.335258 3.446293 5.464292 3.091100 6.863916 0.000000 4.945089 3.604711 2.730074 6.393754 5.799720 4.454667 4.502614 3.513970 5.929738 2.183959 3.374899 1.106168 3.510844 7.004306 2.195885 3.988209 3.519469 6.643678 8.155009 7.178944 9.282725 8.438195 9.413538 4.470148 3.177296 4.310816 6.167377 2.488668 6.512274 1.785739 0.000000 5.889397 4.069890 2.729574 4.904330 4.806289 4.625749 4.593731 3.404677 5.204785 2.184022 3.585744 3.513271 1.106932 6.726927 3.991634 2.197168 3.520845 4.133244 7.593267 7.504886 8.983536 8.907672 9.574318 5.502124 3.985458 3.026999 5.050897 2.503138 5.799286 3.838797 4.344632 0.000000 6.185426 4.849767 2.787506 5.302873 5.445195 4.411975 4.917416 2.891765 5.088601 2.189167 4.079691 2.830790 1.110064 6.538911 3.392851 2.177898 2.830210 4.718955 7.281284 7.405939 8.658130 8.762881 9.326112 5.073692 3.000294 2.476371 4.715515 3.095750 6.463493 2.654944 3.835678 1.786181 0.000000 7.446781 5.769292 4.686276 8.404007 7.993269 6.609688 6.840795 5.329470 7.935716 3.508804 5.615553 2.186218 3.991259 9.117603 1.106791 3.515750 2.193397 8.328605 10.109987 9.486139 11.302557 10.749078 11.599506 6.690460 4.813369 5.770324 7.905515 3.797916 8.813788 2.494834 2.535887 5.038368 4.216534 0.000000 6.910023 4.702024 4.169440 7.902110 7.295334 6.437597 6.289532 5.233859 7.748320 2.823697 4.851090 2.180250 3.403670 9.029949 1.109292 2.836576 2.181373 7.748257 10.138482 9.349048 11.378596 10.681360 11.629742 6.717002 5.077751 5.664315 7.849584 2.606201 8.090489 3.091122 2.500961 4.229085 4.078094 1.778114 0.000000 7.348749 4.925758 4.167441 7.217911 6.835762 6.510898 6.328223 5.189153 7.421583 2.820812 4.940483 3.401723 2.181201 8.899739 2.835747 1.109219 2.181226 6.588723 9.867722 9.504759 11.231018 10.912955 11.710563 7.171927 5.417008 5.128587 7.343966 2.609399 7.748332 4.080109 4.222733 2.505663 3.091278 3.846284 2.668065 0.000000 8.105710 6.068064 4.684970 7.331247 7.300977 6.727662 6.900495 5.259200 7.409537 3.506449 5.743041 3.991224 2.186547 8.907624 3.515435 1.106834 2.193342 6.497790 9.663964 9.737397 11.060378 11.124406 11.733303 7.423690 5.385450 4.885141 7.068757 3.802738 8.297847 4.221745 5.035746 2.535129 2.495255 4.360134 3.846677 1.778452 0.000000 8.698186 6.590035 5.418403 8.833160 8.577235 7.599965 7.776734 6.120867 8.649227 3.983614 6.455223 3.516864 3.516848 10.039483 2.190403 2.190414 1.106810 8.327209 10.920286 10.657993 12.245244 12.012524 12.752839 8.002543 5.881228 6.141121 8.433761 4.166604 9.511365 3.843098 4.360554 4.361953 3.839086 2.537740 2.499383 2.499137 2.536787 0.000000 7.956466 6.321029 4.601957 7.815818 7.777021 6.456970 6.946055 4.918127 7.419375 3.406554 5.853700 2.841087 2.840163 8.756928 2.181724 2.181805 1.109981 7.361090 9.520276 9.478061 10.828155 10.791841 11.415717 6.810946 4.522744 4.856782 7.078419 4.048965 8.746089 2.666669 3.852688 3.851350 2.660917 2.502923 3.094111 3.093853 2.502660 1.779732 0.000000 0.999016 2.275756 3.573680 4.156959 2.875460 3.291080 1.982633 4.120091 4.285537 4.686131 2.328605 5.323097 5.944079 4.772755 6.633691 7.140035 7.578051 5.173960 6.188020 4.237918 6.996063 5.345243 6.641718 3.387253 4.715371 4.972123 5.263293 4.517393 2.802392 5.750309 4.770198 5.887983 6.353044 7.260413 6.547995 7.082111 8.039525 8.508917 7.964375 0.000000 5.514953 5.879106 4.702267 2.112527 3.372249 3.870704 4.255997 4.036143 2.775589 5.688987 4.891910 6.884513 5.362849 3.787203 8.040348 6.785195 7.824444 1.104616 4.026306 4.971709 5.313441 6.057591 6.208792 4.831500 4.921350 3.293886 2.400732 6.210270 4.038593 6.707351 7.349490 4.727159 5.065889 8.899179 8.469896 7.231243 6.887446 8.814743 7.711446 6.117351 0.000000 4.749737 4.370806 3.175666 2.196200 2.765263 3.232841 3.331262 2.948374 2.906525 4.012723 3.455318 5.343341 3.721630 4.335382 6.423858 5.155973 6.254759 1.114407 5.039665 5.299472 6.403992 6.607399 7.086983 4.321902 3.957817 2.288753 2.784564 4.448045 3.713262 5.352797 5.845122 3.032064 3.661387 7.353922 6.758444 5.507397 5.387245 7.230632 6.303020 5.139670 1.808701 0.000000 5.067262 5.039981 4.567652 2.106189 2.668480 4.196252 3.898577 4.445139 3.465232 5.513412 4.362899 6.917398 5.334843 4.508997 8.006591 6.688579 7.891714 1.101441 5.108134 5.328707 6.298974 6.474667 6.903411 5.244294 5.508501 3.953592 3.603718 5.716501 3.245917 7.026027 7.289289 4.494576 5.409335 8.972017 8.204363 6.860691 6.887692 8.823919 8.029485 5.440590 1.788791 1.789222 0.000000 5.870487 7.530587 6.182888 3.543775 4.810863 4.111603 5.157758 4.918586 2.727101 7.436604 6.360277 8.105023 7.521820 2.177911 9.505026 9.014193 9.588424 4.106989 1.097864 3.436791 2.175023 3.912198 3.439250 4.340717 5.293868 4.595713 2.336913 8.180740 5.062671 7.585319 8.310258 7.317623 6.936025 10.071153 10.138192 9.658070 9.269665 10.672030 9.217437 6.812946 3.537893 4.752921 4.920361 0.000000 2.261892 4.976435 4.875670 3.332745 3.073856 2.784622 2.755845 4.336944 2.807179 6.328504 4.223436 6.878147 7.248421 2.188164 8.407160 8.712099 9.130480 4.799262 3.440740 1.095972 3.923735 2.172212 3.442052 2.499544 4.806781 4.937649 3.829691 6.661149 2.741796 6.788902 6.520756 7.170000 7.180593 8.933452 8.693751 9.001535 9.420070 10.200561 9.150163 3.208872 5.276096 5.250289 5.340107 4.350662 0.000000 7.093622 9.309331 8.266391 5.470043 6.497694 5.941242 6.827271 7.039004 4.717315 9.613217 8.230833 10.159787 9.883641 3.453163 11.630003 11.390487 11.871589 6.312008 2.177556 3.923900 1.096046 3.438026 2.180612 5.834664 7.302623 6.926430 4.680094 10.306447 6.394775 9.625664 10.188492 9.714102 9.324973 12.106089 12.246050 12.008161 11.711836 12.968839 11.490709 8.077274 5.818309 7.089982 6.951266 2.501746 5.019763 0.000000 4.569402 7.386492 7.331726 5.317840 5.323034 5.104960 5.241817 6.638539 4.751452 8.776727 6.707566 9.207464 9.668282 3.447135 10.748098 11.144818 11.499962 6.765081 3.910476 2.174089 3.436772 1.096137 2.178376 4.627640 6.954350 7.149023 5.566553 9.138549 4.752870 9.009599 8.788204 9.591853 9.500504 11.176533 11.075648 11.477591 11.822334 12.578920 11.433026 5.386655 6.995172 7.416905 7.234426 5.008328 2.491698 4.345853 0.000000 6.603687 9.259660 8.734563 6.154509 6.701090 6.325395 6.867488 7.724944 5.471077 10.174535 8.376854 10.631750 10.789254 3.944834 12.172222 12.310143 12.705820 7.376948 3.441560 3.448173 2.182048 2.182588 1.095912 5.954623 7.981615 7.947888 5.899234 10.712317 6.279091 10.234580 10.399030 10.669820 10.407166 12.595145 12.657873 12.796083 12.822999 13.810880 12.460710 7.525178 7.224385 8.163464 7.905493 4.345622 4.345024 2.515499 2.513086 0.000000 0.5892012 0.1256454 0.1214133 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= 268 268 268 269 269 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 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= 17766 NPrTT= 89811 LenC2= 15283 LenP2D= 47884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.03D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.79991020183 -1013.79827708689 0.001633114940 -1014.10893266486 -0.310655577965 -1013.90184214315 0.207090521708 -1014.21963360842 -0.317791465273 -1014.24640094111 -0.026767332688 -1014.24745505554 -0.001054114422 -1014.24753768316 -0.000082627620 -1014.24754799109 -0.000010307931 -1014.24755915560 -0.000011164511 -1014.24755960818 -0.000000452585 -1014.24755984893 -0.000000240750 -1014.24756020939 -0.000000360456 -1014.24756021984 -0.000000010451 -1014.24756022014 -0.000000000304 -1014.24756022029 -0.000000000148 -1014.24756022030 -0.000000000006 -1014.24756022 17 1.009859452325e+03 -6.389396806336e+03 2.351940668009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.51033705e-01 -1.44469122e+00 -1.01249035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005305596 0.014895977 0.023310678 0.032427295 0.070201621 0.006018712 -0.005661187 -0.004438004 -0.000486818 0.013939105 -0.014552047 -0.025517446 -0.007037372 0.009881668 0.008605994 0.001447211 0.003340341 -0.003420170 0.008033739 -0.005891251 -0.008038986 0.012289729 -0.000557414 -0.000309051 -0.009841075 -0.002152087 0.004327633 -0.009556895 0.007896752 0.001430680 -0.029748110 -0.071454713 -0.000769218 0.000234830 0.004849596 0.005261338 -0.000646846 0.005402464 -0.003892835 0.010611313 -0.007905161 -0.007226869 0.005495092 -0.003282370 0.006349426 0.003323010 -0.002065211 -0.008138175 0.007377266 -0.002260844 -0.001114099 -0.012881531 0.006377357 -0.005909679 -0.000361100 -0.002005467 -0.001398784 0.004268424 0.009047656 0.004436779 -0.006280667 -0.007802324 -0.003960112 -0.002557443 0.006632409 0.005770709 -0.009745235 -0.002001705 0.004008455 0.002678258 0.004785830 -0.007499977 -0.000350407 0.001853269 -0.002216274 -0.000938719 0.000995522 0.001906564 -0.003168980 0.008296808 0.001348286 -0.006566788 -0.010222511 0.000218160 0.006701330 -0.001837445 0.003132305 -0.000158998 -0.002369407 -0.002406420 -0.000646007 0.001357744 -0.000507539 -0.000581341 0.001403623 0.000623543 0.000060540 -0.002766692 0.001959001 0.000367687 -0.000588099 0.000689915 -0.000612188 0.001311619 -0.001097170 -0.000284065 0.001142412 0.001466832 0.000205307 -0.000501059 -0.000910276 0.000934411 0.000024081 -0.000133624 -0.002037023 -0.001292868 0.000168797 0.002812343 0.000298782 -0.001286984 -0.000413097 -0.003468346 -0.001603740 0.008069687 -0.003426284 0.002860042 -0.000687784 -0.001526421 0.002357540 0.003361005 -0.003435971 -0.004251889 0.001288443 0.000167140 0.001564005 -0.003185524 -0.004032947 -0.001461753 -0.001736944 0.002812830 0.003537420 -0.004935101 -0.001138851 0.002205074 0.071454713 0.010753819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.26247430571 -1014.26251770786 -0.000043402151 -1014.26251755114 0.000000156713 -1014.26251787569 -0.000000324545 -1014.26251788454 -0.000000008854 -1014.26251789292 -0.000000008374 -1014.26251789375 -0.000000000833 -1014.26251789376 -0.000000000011 -1014.26251789375 0.000000000011 -1014.26251789 9 1.009190998385e+03 -6.362460242951e+03 2.338773019877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772385 -18.739851 -14.039781 -14.017537 -14.008562 -9.995348 -9.992170 -9.950821 -9.942999 -9.941641 -9.922913 -9.912208 -9.909507 -9.903201 -9.902402 -9.901473 -9.901324 -9.901261 -9.900201 -9.899873 -9.898944 -9.897458 -9.894087 -0.968637 -0.935873 -0.898054 -0.873290 -0.774075 -0.765285 -0.739991 -0.729743 -0.689566 -0.678142 -0.669911 -0.667256 -0.644235 -0.625876 -0.577665 -0.561218 -0.556940 -0.543690 -0.536148 -0.519155 -0.508600 -0.500862 -0.481256 -0.464968 -0.451245 -0.449391 -0.426047 -0.424391 -0.419864 -0.408414 -0.402989 -0.398310 -0.397302 -0.389218 -0.379781 -0.370330 -0.367303 -0.363157 -0.357301 -0.350962 -0.347625 -0.345271 -0.341763 -0.337468 -0.330070 -0.321032 -0.313069 -0.309172 -0.307282 -0.296012 -0.294043 -0.288992 -0.285542 -0.278056 -0.273414 -0.256883 -0.221661 -0.219403 -0.217622 -0.210522 -0.200900 -0.163743 -0.035525 -0.033197 -0.030237 0.045198 0.053342 0.066550 0.068807 0.079690 0.082325 0.086081 0.091725 0.094470 0.097519 0.102460 0.104108 0.110173 0.116539 0.117853 0.127205 0.134242 0.137630 0.142023 0.145754 0.148693 0.154329 0.159205 0.163924 0.167826 0.173964 0.176396 0.177545 0.181024 0.182773 0.191593 0.196284 0.196792 0.202945 0.204883 0.207084 0.212932 0.215342 0.221949 0.224991 0.228701 0.232629 0.236749 0.245433 0.253487 0.256945 0.262616 0.274498 0.279574 0.287635 0.290170 0.294115 0.298137 0.301259 0.305583 0.323072 0.325434 0.332822 0.337385 0.341131 0.343998 0.354690 0.355776 0.362413 0.365110 0.367933 0.371913 0.380269 0.384753 0.389176 0.392179 0.404958 0.409042 0.410399 0.415312 0.417798 0.422436 0.432913 0.438701 0.443802 0.448106 0.452776 0.458300 0.468581 0.474498 0.477312 0.484806 0.492213 0.498325 0.514520 0.517098 0.528674 0.540565 0.542961 0.559150 0.577516 0.594218 0.612091 0.624826 0.628270 0.634313 0.653358 0.664496 0.671017 0.675575 0.690666 0.705068 0.707429 0.719950 0.734765 0.758480 0.771808 0.777600 0.789669 0.812038 0.826024 0.831144 0.842168 0.848628 0.884626 0.896427 0.899607 0.911099 0.919537 0.920192 0.933549 0.939372 0.954068 0.959370 0.969959 0.989924 1.002572 1.007699 1.015582 1.023097 1.040325 1.050558 1.068249 1.077415 1.086372 1.104323 1.105883 1.113947 1.130675 1.138762 1.140509 1.156615 1.160083 1.180253 1.188097 1.210447 1.218414 1.227178 1.232004 1.256264 1.276357 1.308058 1.355115 1.382164 1.434847 1.450327 1.459875 1.507222 1.512972 1.544182 1.569104 1.637909 1.701302 1.799699 22.329634 22.428487 22.478787 22.530031 22.559296 22.565232 22.581377 22.595190 22.598289 22.627793 22.645610 22.660290 22.665335 22.678666 22.688388 22.698707 22.720813 22.790882 31.501043 31.515185 31.550135 41.555801 41.560084 29.117166 29.117881 22.045099 22.049855 22.047789 15.955043 15.958292 15.957465 15.958906 15.957093 15.955430 15.957067 15.954658 15.957296 15.955719 15.957363 15.954626 15.956241 15.955680 15.958251 15.958300 15.958477 15.953967 2.256694 2.539771 1.944474 2.071168 1.506865 1.375147 1.820641 1.555016 1.522778 1.400707 1.598851 1.614919 1.693801 1.584344 1.534116 1.474805 1.377842 1.516294 1.531389 1.445313 1.567967 1.181857 1.423642 1.258986 1.310378 1.224076 1.321369 1.295397 1.208658 1.379132 1.168294 1.113242 1.265326 1.269578 1.260579 1.192499 1.216361 1.306714 1.850896 1.467495 1.367054 1.524824 1.189423 1.386942 1.540987 1.297871 1.105071 1.315246 1.195733 1.688227 1.461167 1.654875 1.204293 1.386148 1.374728 2.180198 1.342526 1.427392 1.830132 2.034084 1.966002 1.877535 1.506514 1.371384 2.218495 1.620264 1.278668 1.385165 1.539363 1.349484 1.482313 1.592692 1.243594 1.026180 1.186344 1.433944 1.330617 1.157682 1.328334 1.287099 1.087672 1.362878 1.657003 1.242385 1.367749 1.435475 1.616050 1.367153 1.562111 1.499399 1.474567 1.443871 1.696856 1.322100 1.761428 1.479103 1.306495 1.489308 1.265774 1.304795 1.732368 1.338313 1.474628 1.536057 1.735012 1.214659 1.648609 1.421786 1.327804 1.633757 1.604562 1.723839 1.709340 1.391570 1.366518 1.464497 1.494952 1.605888 1.629193 1.625817 1.676183 1.669739 1.802125 1.895895 1.812699 2.111636 1.591981 1.386456 1.657799 1.634764 1.939474 1.900289 1.957165 2.314388 2.083687 1.896278 1.744967 2.091042 1.785612 1.743178 2.135616 2.071913 2.175857 2.378823 2.229469 2.483708 2.166097 2.077462 2.394735 2.113999 2.219175 1.987518 2.081600 1.993197 2.692741 1.957386 2.319286 2.104310 2.110912 2.113667 2.071401 2.196614 2.004528 2.733611 1.884242 2.601214 2.125568 2.077048 2.021364 2.056799 1.595207 2.268548 2.143884 2.367994 2.292938 2.474198 2.418832 2.409935 2.345228 2.403356 2.652523 2.337059 2.513398 2.912169 2.778659 2.883670 2.775096 2.941973 2.901695 2.862571 2.969643 3.007440 3.020143 2.970299 2.935621 2.829593 3.027010 3.009500 2.853892 2.965628 2.859588 2.818625 2.875816 2.847604 2.886098 2.823288 2.682740 2.764622 2.724866 2.734674 2.694711 2.761799 2.718193 2.743570 2.791210 2.642286 2.687624 2.776445 2.708356 3.006978 2.916386 2.969794 2.829905 2.917354 3.112111 3.019424 3.084301 3.363912 3.640611 3.563315 3.438132 4.007328 5.120798 5.120400 57.409677 57.413387 57.417338 57.414063 57.403584 57.405549 57.405532 57.412472 57.409272 57.398652 57.400666 57.374271 57.376334 57.388349 57.393495 57.389643 57.390116 57.381784 80.082998 80.069884 80.059666 105.845062 105.843364 1.009190998385D+03 PT7750.800S 2018-04-12T23:55:26.000+02:00 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85943 0.94223 0.91780 1.20184 1.12575 1.11865 0.43432 0.34474 0.37557 1.13252 0.85920 0.97143 0.86288 1.24035 1.07678 1.06011 0.40335 0.27531 0.39423 1.15922 0.83100 0.82119 0.71752 0.96341 0.96130 1.15098 0.10074 0.04585 0.41280 1.15956 0.83068 0.84728 0.75691 1.18869 0.85400 0.90414 0.41287 0.07563 0.06142 1.15953 0.83070 0.84931 0.79735 1.01504 0.95656 1.01344 0.26623 0.18766 0.20719 1.17430 0.81394 0.72257 0.60565 0.85918 0.85135 0.92260 0.03210 0.04942 0.20787 1.17450 0.81373 0.74325 0.54985 0.88243 0.86356 0.74339 0.13758 0.13204 0.01389 1.17430 0.81415 0.72927 0.68000 0.83055 0.85227 0.95451 0.08879 0.11883 0.20168 1.17439 0.81386 0.72986 0.68469 0.88481 0.85205 0.85178 0.09082 0.14078 0.12357 1.17435 0.81410 0.73057 0.57228 0.75297 0.95414 0.88675 -0.04877 0.12114 0.01818 1.17451 0.81400 0.78914 0.20722 0.90729 0.84168 0.74895 0.08295 0.06972 0.19215 1.17429 0.81420 0.72328 0.63172 0.86765 0.90193 0.88968 0.08382 0.17347 0.17206 1.17429 0.81420 0.72242 0.64112 0.87688 0.90923 0.87468 0.10115 0.18340 0.13887 1.17441 0.81389 0.75751 0.38602 0.88375 0.84318 0.85354 -0.13141 -0.02412 -0.12143 1.17430 0.81425 0.72242 0.63051 0.85870 0.91242 0.88337 0.09577 0.18958 0.11268 1.17430 0.81424 0.72223 0.63103 0.85214 0.90656 0.89548 0.07866 0.17887 0.14167 1.17430 0.81428 0.72306 0.62667 0.91051 0.89016 0.85242 0.16971 0.17241 0.05943 1.17432 0.81426 0.73937 0.68315 0.90366 0.95151 0.81450 0.18351 0.24204 0.10646 1.17439 0.81402 0.75209 0.55505 0.90283 0.84752 0.86196 0.10019 0.21356 0.22382 1.17437 0.81398 0.75084 0.58201 0.91868 0.84735 0.85388 0.09713 0.23964 0.12960 1.17441 0.81414 0.75481 0.52504 0.90567 0.84612 0.85307 0.08196 0.17771 0.09924 1.17442 0.81410 0.75427 0.53444 0.90029 0.83985 0.86332 0.02251 0.15624 0.19544 1.17442 0.81417 0.75528 0.53275 0.91625 0.83446 0.85143 0.14954 0.10758 0.10677 0.51216 0.18901 0.51589 0.24621 0.51696 0.24887 0.51768 0.25910 0.50998 0.24175 0.49608 0.19074 0.51431 0.29894 0.51362 0.26171 0.51337 0.27016 0.51457 0.29171 0.51449 0.28224 0.51282 0.28383 0.51291 0.28432 0.51453 0.28285 0.51476 0.27962 0.51327 0.29690 0.46870 0.15258 0.51285 0.27341 0.51358 0.28664 0.51214 0.23449 0.51715 0.26227 0.51169 0.17835 0.51653 0.26040 0.51633 0.25895 0.51612 0.25680 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.452663 -0.276152 -0.164003 -0.091187 -0.283009 -0.238976 -0.054223 -0.444346 -0.346610 0.024295 0.172393 -0.432094 -0.436247 0.564660 -0.394009 -0.395171 -0.392968 -0.612768 -0.445445 -0.407476 -0.232177 -0.254879 -0.242643 0.298832 0.237902 0.234171 0.223217 0.248271 0.313176 0.186752 0.224667 0.216474 0.193717 0.203273 0.203349 0.202772 0.202621 0.205624 0.189831 0.378726 0.213743 0.199783 0.253369 0.220589 0.309957 0.223074 0.224729 0.227080 0.00000 7.45680350e-01 -1.74395834e+00 -3.53565653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8953 -4.4327 -0.8987 4.9039 -129.2378 -142.4755 -135.0330 -4.4726 -2.8183 3.8947 6.3443 -6.8934 0.5491 -4.4726 -2.8183 3.8947 42.0200 17.3766 -30.2154 -12.1465 -21.6081 9.5631 10.5010 14.0806 -11.1976 -19.5495 -9421.8151 -1332.2374 -1301.0883 103.8661 196.1343 -111.5028 -34.0465 389.1847 -49.9181 -1877.9463 -1858.0413 -424.3626 24.4000 154.1613 -32.4031 0 -1014.2625179 3.014E-9 1.36E-5 4.7168512,-5.1250722,0.408221,-3.3252483,-2.0953015,2.8955852 C01 [X(C18H25N3O2)] 0.7456804 -1.7439583 -0.3535657 @ 0.000038381 -0.000009928 -0.000023316 0.000008567 0.000005013 0.000006149 -0.000005922 -0.000033714 -0.000008906 0.000005062 0.000049066 -0.000006651 -0.000033639 0.000000456 -0.000029287 0.000011897 -0.000010361 -0.000026698 -0.000000837 0.000002644 0.000074139 0.000006053 0.000023044 0.000006922 0.000000606 -0.000030962 0.000046141 -0.000015734 0.000017735 0.000002325 -0.000008937 0.000002695 0.000001094 -0.000001307 0.000001609 -0.000005308 -0.000001173 0.000000992 -0.000015015 0.000012606 0.000009339 0.000015324 0.000010215 0.000000092 -0.000003203 -0.000001295 0.000007580 -0.000013239 0.000003236 -0.000001661 -0.000014126 -0.000004905 0.000004640 -0.000013135 -0.000022213 -0.000000848 -0.000000494 0.000017908 -0.000014045 -0.000002843 0.000019290 -0.000010696 -0.000006457 -0.000017580 -0.000014839 0.000011416 0.000009411 0.000010553 0.000022744 -0.000000401 -0.000002596 0.000003773 0.000001289 -0.000002665 -0.000003670 -0.000001155 -0.000001913 -0.000000443 -0.000005596 0.000004920 -0.000003219 0.000002608 -0.000000780 -0.000003402 -0.000000685 -0.000005338 0.000016149 0.000002264 -0.000007102 -0.000011876 0.000005537 -0.000003039 -0.000006863 -0.000002802 0.000008774 -0.000002436 -0.000001871 0.000000582 -0.000004533 0.000000731 -0.000003901 -0.000014681 -0.000000427 0.000001306 -0.000011504 -0.000003247 0.000007446 -0.000005116 -0.000005635 0.000006582 -0.000009135 -0.000000507 0.000005986 -0.000014169 -0.000002488 0.000003308 -0.000013637 -0.000014828 -0.000015691 0.000009186 -0.000003920 0.000004516 0.000004743 -0.000001354 0.000004062 -0.000000447 -0.000006369 0.000004938 0.000015732 0.000003453 0.000000448 0.000001101 -0.000001119 -0.000000776 0.000007223 -0.000001042 -0.000001752 0.000006415 0.000006491 -0.000007247 0.000013297 0.000001385 -0.000008473 0.000009942 290.21149999999983 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s3s6;s4s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000289935 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s3s6;s4s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24629.inp" -scrdir="/scratch/" chk=000289935-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 000289935 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000370 0.000083 0.060618 0.024997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.466145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.2336260208 280 652 280 85 85 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 0 290.21149999999983 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s3s6;s4s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843339 0.000000 3.475383 2.371913 0.000000 3.491983 4.453728 3.784846 0.000000 2.414121 3.262575 3.329222 1.453455 0.000000 2.541563 3.674682 2.421301 2.429625 2.438783 0.000000 1.454326 2.484657 2.373361 2.423410 1.501503 1.557537 0.000000 3.654041 3.617545 1.480325 3.272302 3.340977 1.563768 2.471872 0.000000 3.430389 4.805234 3.629420 1.519586 2.394913 1.558434 2.470767 2.618694 0.000000 4.783503 2.951566 1.479139 5.112066 4.668458 3.850181 3.799712 2.608518 5.012089 0.000000 2.420360 1.269509 1.375711 3.493235 2.549065 2.464534 1.542895 2.392963 3.639907 2.503001 0.000000 5.413899 3.896400 2.510891 6.235981 5.818578 4.485212 4.683328 3.235544 5.818296 1.551233 3.509515 0.000000 5.943215 4.155111 2.509314 5.383418 5.257912 4.586100 4.734325 3.166232 5.394990 1.548618 3.628918 2.557203 0.000000 3.797741 5.860003 4.957777 2.512451 3.265659 2.599942 3.378550 3.926894 1.527401 6.383355 4.788979 7.039530 6.879011 0.000000 6.839658 4.946436 3.869023 7.590318 7.160299 5.997455 6.116213 4.673140 7.272133 2.548800 4.807030 1.547945 2.988003 8.545872 0.000000 7.264638 5.151117 3.867556 6.907816 6.712715 6.073204 6.154784 4.625709 6.938754 2.546467 4.893924 2.987523 1.548163 8.414552 2.553673 0.000000 7.701593 5.744939 4.374043 7.785748 7.564727 6.506121 6.743936 5.018048 7.554236 2.983741 5.481710 2.557750 2.557831 8.936211 1.547355 1.547766 0.000000 4.671217 4.843646 3.926600 1.483561 2.430201 3.329217 3.384938 3.533222 2.541393 4.963677 3.936852 6.252922 4.813859 3.742535 7.426048 6.264243 7.336117 0.000000 5.213093 7.205708 6.108034 3.422340 4.470723 3.820788 4.741930 4.922144 2.540374 7.465508 6.093580 8.095007 7.767651 1.417932 9.566054 9.291522 9.819469 4.348763 0.000000 3.264685 5.821907 5.395398 3.290212 3.495956 3.068568 3.428368 4.598154 2.580039 6.860815 4.934960 7.424826 7.612430 1.420145 8.964876 9.120670 9.564960 4.719579 2.441464 0.000000 6.012565 8.297817 7.370562 4.637424 5.545665 4.999969 5.813462 6.209793 3.849830 8.758453 7.249777 9.314437 9.141075 2.463572 10.812531 10.664220 11.140871 5.644756 1.412195 2.827876 0.000000 4.426449 7.126661 6.790230 4.535655 4.789460 4.448882 4.798694 5.954957 3.871891 8.248309 6.304746 8.738401 9.008874 2.457670 10.284921 10.515459 10.917663 5.931177 2.814350 1.413195 2.442399 0.000000 5.690919 8.267283 7.668693 5.097633 5.680917 5.258730 5.840745 6.652890 4.375261 9.108523 7.343905 9.606472 9.700245 2.848923 11.143468 11.224583 11.647157 6.329846 2.446893 2.455174 1.414046 1.413896 0.000000 2.576307 4.174740 3.064741 3.343263 3.277991 1.100364 2.188950 2.205221 2.224642 4.394884 3.080113 4.691086 5.297776 2.686740 6.237659 6.705369 6.916092 4.376936 3.884138 2.827273 4.867869 4.072408 4.949256 0.000000 4.251149 4.293010 2.130983 4.251545 4.354605 2.221698 3.313389 1.105360 3.326670 2.856433 3.163472 2.921791 3.456709 4.415443 4.355415 4.730967 4.784991 4.550592 5.305809 5.034050 6.516636 6.297016 6.950209 2.367769 0.000000 4.479129 4.302780 2.137900 3.135916 3.575339 2.220541 3.142018 1.106026 2.634361 2.980459 3.109227 3.790121 2.970518 4.067816 5.047991 4.466864 5.055468 2.979223 4.834875 5.013154 6.208640 6.347116 6.862555 3.022147 1.786202 0.000000 4.448941 5.480723 3.904201 2.133004 3.266229 2.206510 3.357317 2.674885 1.106066 5.114990 4.255659 5.881811 5.218478 2.147287 7.257912 6.732802 7.346088 2.544760 2.598534 3.445446 4.004394 4.596401 4.825904 2.843237 3.248641 2.299436 0.000000 4.835887 2.444234 2.062137 5.494492 4.800679 4.452277 4.009374 3.459748 5.623558 1.108746 2.506289 2.168464 2.174944 6.968697 2.787702 2.791219 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11.378596 10.681359 11.629742 6.717001 5.077751 5.664314 7.849585 2.606201 8.090488 3.091122 2.500961 4.229085 4.078094 1.778114 0.000000 7.348749 4.925757 4.167441 7.217911 6.835762 6.510898 6.328223 5.189153 7.421584 2.820812 4.940483 3.401723 2.181201 8.899740 2.835747 1.109219 2.181226 6.588723 9.867722 9.504758 11.231018 10.912955 11.710564 7.171927 5.417008 5.128587 7.343966 2.609399 7.748331 4.080110 4.222733 2.505663 3.091279 3.846284 2.668065 0.000000 8.105710 6.068064 4.684970 7.331247 7.300977 6.727662 6.900496 5.259200 7.409537 3.506449 5.743041 3.991225 2.186547 8.907625 3.515436 1.106834 2.193342 6.497790 9.663964 9.737397 11.060378 11.124406 11.733304 7.423690 5.385450 4.885141 7.068758 3.802738 8.297847 4.221745 5.035746 2.535130 2.495255 4.360134 3.846677 1.778453 0.000000 8.698185 6.590035 5.418403 8.833160 8.577235 7.599964 7.776734 6.120867 8.649227 3.983614 6.455222 3.516863 3.516848 10.039483 2.190402 2.190414 1.106809 8.327208 10.920286 10.657992 12.245244 12.012523 12.752839 8.002542 5.881228 6.141120 8.433761 4.166603 9.511364 3.843098 4.360554 4.361953 3.839085 2.537740 2.499383 2.499136 2.536787 0.000000 7.956466 6.321029 4.601956 7.815817 7.777021 6.456969 6.946055 4.918127 7.419375 3.406554 5.853700 2.841087 2.840163 8.756928 2.181723 2.181806 1.109981 7.361089 9.520276 9.478060 10.828155 10.791840 11.415716 6.810945 4.522743 4.856781 7.078419 4.048965 8.746089 2.666669 3.852688 3.851350 2.660917 2.502922 3.094111 3.093854 2.502661 1.779733 0.000000 0.999016 2.275756 3.573680 4.156959 2.875461 3.291079 1.982633 4.120090 4.285537 4.686130 2.328604 5.323097 5.944078 4.772756 6.633691 7.140035 7.578051 5.173961 6.188020 4.237918 6.996063 5.345243 6.641718 3.387253 4.715372 4.972123 5.263293 4.517392 2.802392 5.750309 4.770197 5.887982 6.353044 7.260412 6.547995 7.082111 8.039524 8.508916 7.964374 0.000000 5.514953 5.879106 4.702267 2.112527 3.372249 3.870704 4.255997 4.036144 2.775589 5.688987 4.891910 6.884514 5.362849 3.787202 8.040348 6.785196 7.824445 1.104615 4.026306 4.971709 5.313441 6.057591 6.208792 4.831501 4.921350 3.293887 2.400732 6.210270 4.038593 6.707351 7.349490 4.727159 5.065889 8.899179 8.469896 7.231243 6.887447 8.814742 7.711446 6.117351 0.000000 4.749737 4.370806 3.175666 2.196199 2.765263 3.232842 3.331261 2.948374 2.906525 4.012723 3.455318 5.343341 3.721630 4.335382 6.423858 5.155973 6.254759 1.114406 5.039665 5.299472 6.403992 6.607399 7.086983 4.321902 3.957817 2.288754 2.784565 4.448046 3.713262 5.352797 5.845121 3.032064 3.661387 7.353921 6.758444 5.507397 5.387245 7.230631 6.303020 5.139670 1.808701 0.000000 5.067262 5.039981 4.567652 2.106188 2.668480 4.196252 3.898577 4.445139 3.465231 5.513412 4.362899 6.917398 5.334842 4.508997 8.006591 6.688578 7.891713 1.101441 5.108134 5.328706 6.298974 6.474667 6.903411 5.244294 5.508501 3.953592 3.603718 5.716501 3.245917 7.026026 7.289288 4.494576 5.409335 8.972016 8.204362 6.860691 6.887691 8.823918 8.029484 5.440589 1.788791 1.789221 0.000000 5.870487 7.530587 6.182888 3.543776 4.810863 4.111604 5.157758 4.918586 2.727100 7.436604 6.360277 8.105023 7.521820 2.177910 9.505026 9.014193 9.588424 4.106989 1.097864 3.436790 2.175023 3.912198 3.439250 4.340717 5.293868 4.595713 2.336912 8.180740 5.062672 7.585318 8.310257 7.317623 6.936025 10.071152 10.138191 9.658070 9.269665 10.672029 9.217436 6.812945 3.537893 4.752921 4.920361 0.000000 2.261892 4.976436 4.875670 3.332745 3.073856 2.784622 2.755845 4.336944 2.807178 6.328504 4.223436 6.878147 7.248421 2.188164 8.407160 8.712099 9.130480 4.799262 3.440740 1.095972 3.923735 2.172212 3.442052 2.499544 4.806781 4.937649 3.829690 6.661149 2.741797 6.788901 6.520756 7.170000 7.180592 8.933452 8.693750 9.001535 9.420070 10.200560 9.150162 3.208872 5.276095 5.250288 5.340106 4.350661 0.000000 7.093623 9.309331 8.266391 5.470044 6.497694 5.941242 6.827271 7.039004 4.717315 9.613217 8.230833 10.159787 9.883641 3.453162 11.630003 11.390487 11.871589 6.312008 2.177556 3.923901 1.096046 3.438027 2.180612 5.834664 7.302623 6.926430 4.680093 10.306447 6.394775 9.625663 10.188491 9.714102 9.324973 12.106088 12.246050 12.008161 11.711835 12.968838 11.490708 8.077274 5.818309 7.089982 6.951267 2.501746 5.019763 0.000000 4.569402 7.386492 7.331726 5.317841 5.323034 5.104960 5.241817 6.638539 4.751452 8.776727 6.707566 9.207464 9.668282 3.447135 10.748098 11.144818 11.499962 6.765081 3.910476 2.174089 3.436773 1.096137 2.178376 4.627640 6.954351 7.149023 5.566553 9.138549 4.752870 9.009599 8.788203 9.591853 9.500503 11.176533 11.075647 11.477591 11.822335 12.578919 11.433025 5.386655 6.995172 7.416905 7.234426 5.008328 2.491699 4.345853 0.000000 6.603688 9.259661 8.734564 6.154510 6.701091 6.325396 6.867488 7.724945 5.471078 10.174536 8.376855 10.631751 10.789255 3.944834 12.172222 12.310144 12.705820 7.376949 3.441561 3.448174 2.182049 2.182589 1.095913 5.954624 7.981616 7.947889 5.899234 10.712318 6.279092 10.234580 10.399030 10.669820 10.407166 12.595145 12.657873 12.796083 12.823000 13.810880 12.460710 7.525178 7.224385 8.163465 7.905494 4.345622 4.345024 2.515500 2.513086 0.000000 C18H25N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:18,23,17,21,22,15,16,19,20,12,13,8,14,10,6,9,11,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,13.3,17.3,22.1/rA:48OO1NNNCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s3s6;s4s6;s3;s2s3s7;s10;s10;s9;s12;s13;s15s16;s4;s14;s14;s19;s20;s21s22;s6;s8;s8;s9;s10;s5;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5892011 0.1256454 0.1214133 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= 17766 NPrTT= 89811 LenC2= 15283 LenP2D= 47884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.03D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 267 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.83223965078 -1013.77899657186 0.053243078928 -1014.08949309377 -0.310496521914 -1014.04530249561 0.044190598164 -1014.22884214337 -0.183539647767 -1014.26086737499 -0.032025231616 -1014.26193737547 -0.001070000482 -1014.26211933031 -0.000181954842 -1014.26212815482 -0.000008824506 -1014.26247276256 -0.000344607737 -1014.26247219945 0.000000563104 -1014.26247372895 -0.000001529502 -1014.26247401645 -0.000000287496 -1014.26247415460 -0.000000138150 -1014.26247416069 -0.000000006087 -1014.26247416123 -0.000000000544 -1014.26247416129 -0.000000000056 -1014.26247416124 0.000000000048 -1014.26247416 18 1.009191404269e+03 -6.362460973907e+03 2.338773469455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945418. 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= 39340 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= 1.66D-14 1.00D-09 XBig12= 3.33D+02 6.73D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.03D+02 2.71D+00. 144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.75D-01 4.99D-02. 144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 9.84D-05 5.25D-04. 84 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.41D-08 9.59D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.52D-12 7.85D-08. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 9.63D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 665 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.251 -0.441 204.634 -13.584 -2.298 159.942 398.831 -7.301 420.317 -33.758 12.327 273.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5763.200S 2018-04-13T00:19:36.000+02:00 -18.77238 -18.73984 -14.03977 -14.01754 -14.00856 -9.99534 -9.99218 -9.95082 -9.94299 -9.94165 -9.92292 -9.91220 -9.90950 -9.90319 -9.90239 -9.90146 -9.90131 -9.90125 -9.90019 -9.89986 -9.89894 -9.89745 -9.89407 -0.96863 -0.93587 -0.89805 -0.87328 -0.77407 -0.76527 -0.73999 -0.72974 -0.68956 -0.67815 -0.66991 -0.66725 -0.64424 -0.62587 -0.57766 -0.56122 -0.55694 -0.54369 -0.53614 -0.51915 -0.50860 -0.50086 -0.48126 -0.46496 -0.45123 -0.44938 -0.42604 -0.42439 -0.41986 -0.40841 -0.40299 -0.39831 -0.39730 -0.38921 -0.37978 -0.37033 -0.36731 -0.36315 -0.35730 -0.35096 -0.34762 -0.34527 -0.34177 -0.33747 -0.33007 -0.32103 -0.31306 -0.30917 -0.30728 -0.29601 -0.29404 -0.28899 -0.28554 -0.27805 -0.27341 -0.25688 -0.22166 -0.21940 -0.21762 -0.21051 -0.20090 -0.16374 -0.03552 -0.03319 -0.03024 0.04519 0.05336 0.06655 0.06880 0.07968 0.08233 0.08610 0.09173 0.09448 0.09753 0.10247 0.10412 0.11018 0.11653 0.11786 0.12721 0.13425 0.13764 0.14203 0.14576 0.14871 0.15434 0.15922 0.16393 0.16783 0.17397 0.17639 0.17755 0.18103 0.18278 0.19160 0.19630 0.19679 0.20295 0.20489 0.20709 0.21294 0.21535 0.22195 0.22499 0.22872 0.23263 0.23675 0.24547 0.25350 0.25694 0.26263 0.27453 0.27959 0.28771 0.29023 0.29412 0.29814 0.30126 0.30561 0.32307 0.32544 0.33283 0.33741 0.34113 0.34400 0.35471 0.35579 0.36242 0.36512 0.36794 0.37191 0.38028 0.38477 0.38917 0.39219 0.40497 0.40907 0.41039 0.41540 0.41780 0.42242 0.43291 0.43873 0.44380 0.44811 0.45277 0.45827 0.46858 0.47452 0.47732 0.48480 0.49222 0.49831 0.51451 0.51711 0.52868 0.54057 0.54299 0.55914 0.57754 0.59420 0.61212 0.62485 0.62829 0.63433 0.65334 0.66449 0.67103 0.67557 0.69064 0.70507 0.70745 0.71997 0.73475 0.75847 0.77180 0.77759 0.78968 0.81206 0.82603 0.83115 0.84225 0.84865 0.88465 0.89642 0.89963 0.91111 0.91955 0.92020 0.93355 0.93938 0.95408 0.95938 0.96997 0.98993 1.00260 1.00768 1.01557 1.02310 1.04033 1.05056 1.06824 1.07741 1.08637 1.10432 1.10589 1.11393 1.13068 1.13877 1.14051 1.15662 1.16009 1.18026 1.18810 1.21044 1.21841 1.22719 1.23200 1.25627 1.27636 1.30806 1.35513 1.38217 1.43485 1.45032 1.45989 1.50720 1.51301 1.54421 1.56911 1.63792 1.70132 1.79966 22.32965 22.42849 22.47880 22.53004 22.55930 22.56525 22.58138 22.59520 22.59829 22.62779 22.64562 22.66030 22.66534 22.67867 22.68839 22.69871 22.72081 22.79090 31.50105 31.51519 31.55014 41.55580 41.56009 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.452603 -0.276167 -0.163964 -0.091119 -0.282905 -0.239163 -0.054500 -0.444319 -0.346885 0.024546 0.172464 -0.431933 -0.436533 0.564750 -0.394236 -0.394792 -0.393055 -0.612735 -0.445560 -0.407328 -0.232157 -0.254927 -0.242647 0.298853 0.237924 0.234206 0.223342 0.248254 0.313181 0.186700 0.224628 0.216471 0.193734 0.203297 0.203384 0.202682 0.202570 0.205622 0.189836 0.378731 0.213742 0.199809 0.253365 0.220620 0.309927 0.223066 0.224727 0.227093 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 O O N N N C C C C C C C C C C C C C C C C C C -0.073872 -0.276167 -0.163964 -0.091119 0.030276 0.059691 -0.054500 0.027812 -0.123543 0.272800 0.172464 -0.020605 -0.026328 0.564750 0.012446 0.010460 0.002403 0.054181 -0.224940 -0.097401 -0.009090 -0.030199 -0.015553 0.00000 -7.65011295e-01 -1.51652140e+00 -9.15119984e-01 2.78250920e+02 -4.41123425e-01 2.04633673e+02 -1.35841566e+01 -2.29756931e+00 1.59942416e+02 -32.7851 -7.9772 0.0004 0.0007 0.0008 8.6957 9.1877 29.9555 37.7361 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 -26.5975 29.5853 37.6212 51.4757 67.6728 86.3064 89.1949 120.7261 166.6396 179.0480 202.6277 206.9879 211.2608 223.5088 257.1783 269.7006 282.2168 302.1212 307.4079 329.5830 358.0728 388.2979 405.8505 429.6636 433.9890 444.1748 475.1588 485.7632 494.9816 516.6741 584.8533 615.2001 629.1022 642.7842 672.1815 692.8113 694.7367 710.0145 727.7359 760.3135 775.9498 787.3518 798.3859 827.9325 842.3973 845.7677 860.1764 878.9589 893.0577 912.3413 919.6554 931.9870 961.2289 963.4709 982.7087 989.4348 994.0152 1003.9966 1012.2002 1027.1633 1030.6260 1040.4379 1048.2561 1055.6988 1057.1023 1074.0781 1089.9681 1104.0407 1109.1982 1111.8723 1135.8729 1161.0704 1166.4283 1172.1053 1181.8398 1189.6470 1193.4664 1199.3339 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