Gaussian 09 GINC-KIMIK2063 CBGUSER 000146337 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:10,17,18,20,22,13,5,6,9,8,12,19,15,7,16,14,21,11,3,4,2,1/E:(2,3)/CRV:4.3,5.3,12.3,16.3,17.3,18.3/rA:49ONCCCCCCCCC3CCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s4;s3;s5s6;s4;s2s8;s9;s11s13;s2;s15;s16;s16s17;s11;s14;s1s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5189.inp" -scrdir="/scratch/" chk=000146337.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146337 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 21 49 7 12 15 4 5 7 9 6 8 11 10 23 24 10 25 26 27 28 12 29 30 13 31 32 33 34 14 19 35 36 14 37 38 20 16 39 40 17 18 41 18 42 43 44 45 21 46 22 47 22 48 1.3608 0.9726 1.4678 1.4653 1.4631 1.5615 1.5514 1.5599 1.5408 1.5486 1.5492 1.5391 1.5297 1.0962 1.0937 1.5259 1.0937 1.0957 1.0987 1.0988 1.5291 1.0978 1.0998 1.5234 1.0974 1.098 1.0947 1.0964 1.4082 1.4104 1.0958 1.0972 1.5039 1.0963 1.0975 1.4073 1.5147 1.0983 1.0976 1.4855 1.4856 1.0832 1.5006 1.0831 1.0831 1.0829 1.0833 1.3954 1.0879 1.3922 1.0879 1.3879 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 21 7 7 12 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 10 10 23 4 4 4 10 10 25 2 2 2 3 3 27 4 4 4 12 12 29 3 3 3 13 13 31 5 5 5 6 6 33 4 4 14 2 2 2 8 8 35 9 9 9 14 14 37 11 11 13 2 2 2 16 16 39 15 15 15 17 18 16 16 18 18 42 16 16 17 17 44 11 11 21 14 14 22 1 1 19 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 49 12 15 15 5 7 9 7 9 9 6 8 11 8 11 11 10 23 24 23 24 24 10 25 26 25 26 26 3 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 6 33 34 33 34 34 14 19 19 8 35 36 35 36 36 14 37 38 37 38 38 13 20 20 16 39 40 39 40 40 17 18 41 41 41 42 43 42 43 43 44 45 44 45 45 21 46 46 22 47 47 19 22 22 21 48 48 108.9937 110.0393 110.5206 110.3891 104.1629 111.7287 111.2637 107.925 112.8671 108.829 100.9629 111.5794 113.3185 112.4511 111.2773 107.3079 106.3875 111.878 113.1562 110.7628 108.764 105.9157 105.0262 114.7978 111.3978 110.9182 108.6482 105.9989 112.469 110.0011 109.3789 110.7658 108.1609 105.8223 114.7803 110.2198 109.4252 108.3853 107.7626 105.866 113.5156 110.438 109.6295 108.7134 108.1155 106.1395 106.4143 111.7452 109.7665 111.3215 110.2813 107.336 121.9419 119.8813 118.1251 110.9925 111.2223 111.314 106.0991 110.3561 106.6473 113.8212 110.1347 108.0768 108.5468 109.4449 106.5677 122.6002 119.7531 117.6175 111.487 111.384 108.8088 111.1234 106.8647 106.9349 118.1844 118.1819 113.8831 116.2 119.6648 117.9711 118.9007 117.6457 117.6749 114.3366 119.3532 117.7321 117.6771 117.7515 114.1445 121.5138 119.7818 118.7018 121.0386 120.0467 118.9145 120.0272 120.0846 119.888 119.6475 119.7889 120.563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 12 12 12 15 15 15 7 7 7 15 15 15 7 7 7 12 12 12 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 19 19 4 4 14 14 9 9 37 37 38 38 11 11 13 13 2 2 2 39 39 39 40 40 40 15 15 41 41 15 15 41 41 42 42 43 43 11 11 46 46 14 14 47 47 1 1 19 19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 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 19 19 19 19 14 14 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 19 22 3 27 28 3 27 28 8 35 36 8 35 36 16 39 40 16 39 40 6 8 11 6 8 11 6 8 11 10 23 24 10 23 24 10 23 24 2 27 28 2 27 28 2 27 28 13 31 32 13 31 32 13 31 32 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 14 19 14 19 14 19 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 2 35 36 2 35 36 2 35 36 14 37 38 14 37 38 14 37 38 13 20 13 20 21 46 21 46 11 20 11 20 11 20 22 47 22 47 17 18 41 17 18 41 17 18 41 42 43 42 43 44 45 44 45 44 45 44 45 1 22 1 22 21 48 21 48 20 48 20 48 -0.1678 179.9822 62.6522 -61.3235 -177.1477 -175.1737 60.8507 -54.9736 -61.6551 -179.5355 61.6879 176.0928 58.2125 -60.5641 176.4157 -58.8291 58.8059 -61.6157 63.1395 -179.2255 38.3978 158.0628 -80.6804 -77.8508 41.8142 163.071 160.2855 -80.0495 41.2073 -23.0932 -144.176 96.2768 95.7834 -25.2994 -144.8466 -143.9142 95.003 -24.5442 -52.6968 70.8539 -173.5982 -166.6345 -43.0839 72.4641 70.5584 -165.8909 -50.343 -56.6069 -178.9882 64.405 60.0771 -62.3042 -178.9111 179.8602 57.4789 -59.128 -40.0497 -162.1394 77.3875 -159.088 78.8223 -41.6508 80.4897 -41.6 -162.0731 -43.1108 -165.8109 78.1607 69.515 -53.1851 -169.2135 -167.7994 69.5005 -46.5279 -15.3757 167.289 -128.3365 54.3282 108.254 -69.0814 -1.8961 -123.604 117.4343 119.8987 -1.8092 -120.7709 -124.0913 114.2008 -4.7609 26.5237 148.5008 -92.4704 151.1007 -86.9222 32.1065 -92.7695 29.2076 148.2363 53.0252 173.9755 -70.8662 176.7076 -62.3421 52.8162 -69.1511 51.7992 166.9575 43.4062 -78.7479 165.2025 166.7372 44.583 -71.4666 -78.4524 159.3935 43.3439 2.41 -179.6023 179.7902 -2.222 179.2128 -0.1917 1.7767 -177.6279 -16.1725 165.7991 106.8535 -71.1749 -137.2079 44.7637 1.3768 -178.7892 179.4636 -0.7024 179.8424 109.9235 -38.4307 54.9415 -14.9773 -163.3315 -61.3808 -131.2996 80.3462 144.3921 -1.3132 3.5327 -142.1726 1.5191 -144.1564 148.0077 2.3323 -142.5882 0.3414 0.5431 143.4727 179.7294 -0.4203 -0.8598 178.9905 0.0146 179.7169 -179.8213 -0.119 179.3547 -0.3453 -0.4955 179.8045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 15549 LenP2D= 49609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.86D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00379 0.00522 0.00576 0.00647 0.00754 0.01001 0.01068 0.01401 0.01505 0.01755 0.01947 0.02055 0.02059 0.02079 0.02109 0.02159 0.02194 0.02209 0.02214 0.02231 0.02442 0.02590 0.03135 0.03219 0.03260 0.03505 0.03631 0.03836 0.03980 0.04048 0.04091 0.04368 0.04565 0.04700 0.04839 0.04908 0.05000 0.05100 0.05365 0.05499 0.05566 0.05736 0.05755 0.05924 0.06021 0.06644 0.06931 0.07083 0.07213 0.07371 0.07480 0.08343 0.08483 0.08555 0.08677 0.08912 0.09157 0.09457 0.09525 0.09605 0.09964 0.10006 0.10604 0.10614 0.10990 0.11202 0.11614 0.12181 0.12895 0.12931 0.14917 0.15680 0.15909 0.15988 0.16011 0.16098 0.16514 0.17407 0.17511 0.18482 0.19269 0.21172 0.22407 0.22628 0.23272 0.23559 0.24815 0.24976 0.25889 0.26043 0.26557 0.26893 0.27136 0.27398 0.28374 0.28852 0.29081 0.29252 0.29738 0.29920 0.30808 0.31227 0.32881 0.33605 0.33721 0.33828 0.33866 0.33910 0.33931 0.33961 0.33967 0.33998 0.34038 0.34090 0.34106 0.34159 0.34185 0.34261 0.34378 0.34388 0.34604 0.34832 0.35029 0.35158 0.35217 0.35329 0.35608 0.35621 0.35628 0.35669 0.36931 0.37388 0.40050 0.41163 0.44183 0.45764 0.46795 0.47380 0.51095 0.53026 RFO step: Lambda=-8.41668183D-08. 1 2 3 0.00087998 0.00000106 0.00000000 0.00000160 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.66572 1.86963 2.79516 2.79764 2.80223 2.98339 2.96205 2.94570 2.92632 2.95168 2.95434 2.92417 2.95664 2.09157 2.08626 2.93263 2.08612 2.09012 2.12199 2.09375 2.90723 2.09372 2.09080 2.90958 2.09530 2.09109 2.08790 2.08846 2.68863 2.68619 2.08504 2.12358 2.87742 2.09810 2.09295 2.68441 2.87838 2.12493 2.09436 2.90221 2.90860 2.07170 2.90318 2.06671 2.07005 2.06982 2.06756 2.66405 2.07638 2.65574 2.07375 2.66963 2.06685 1.93033 1.91610 1.95346 1.98427 1.82255 1.92540 1.95024 1.87520 1.98577 1.90228 1.77731 1.95128 1.95513 1.98151 1.92868 1.87124 1.86519 1.92140 1.94463 1.94712 1.92786 1.85890 1.82488 1.97073 1.91551 1.95787 1.92866 1.86698 1.98060 1.93265 1.89422 1.90938 1.88188 1.86050 1.99844 1.90889 1.89341 1.90860 1.88592 1.86373 1.96788 1.90758 1.88940 1.91026 1.92593 1.85953 1.83933 1.96281 1.92066 1.95521 1.91413 1.87203 2.14680 2.06526 2.06961 1.92137 1.90050 1.93474 1.90692 1.93199 1.86713 1.97154 1.91506 1.91494 1.90325 1.91223 1.84234 2.13040 2.07681 2.07588 1.97740 1.95069 1.87010 1.89981 1.90005 1.86145 2.07794 2.11611 1.97958 2.03666 2.03326 2.06760 2.05348 2.06778 2.05350 1.99216 2.05166 2.06945 2.05159 2.06506 1.99636 2.11900 2.08444 2.07974 2.13569 2.07110 2.07639 2.14415 2.03963 2.09939 2.06579 2.13126 2.08611 0.00254 -3.13406 1.10887 -1.04624 -3.08272 -2.95365 1.17441 -0.86206 -1.07793 3.11511 1.06562 3.00196 0.91181 -1.13768 2.96219 -1.16695 0.86630 -1.13753 1.01652 3.04976 0.63431 2.75564 -1.42669 -1.37572 0.74562 2.84648 2.78835 -1.37350 0.72736 -0.32169 -2.43908 1.78578 1.72328 -0.39412 -2.45244 -2.45256 1.71323 -0.34510 -0.93028 1.23751 -3.02889 -2.90688 -0.73908 1.27771 1.21709 -2.89830 -0.88152 -1.02642 3.12810 1.10931 1.03224 -1.09644 -3.11522 3.12433 0.99566 -1.02313 -0.71835 -2.85151 1.35055 -2.81862 1.33140 -0.74972 1.36150 -0.77166 -2.85279 -0.78489 -2.93366 1.32283 1.21391 -0.93485 -2.96155 -2.93408 1.20034 -0.82636 -0.26706 2.93466 -2.23567 0.96604 1.87975 -1.20172 -0.12129 -2.25618 1.94114 1.97972 -0.15517 -2.24103 -2.23941 1.90888 -0.17698 0.52506 2.66483 -1.54175 2.66662 -1.47679 0.59981 -1.53488 0.60489 2.68149 0.94423 3.03048 -1.20093 3.09315 -1.10378 0.94799 -1.16763 0.91862 2.97039 0.80277 -1.32479 2.94179 2.92993 0.80237 -1.21423 -1.31230 2.84332 0.82672 0.06503 -3.09136 -3.13683 -0.01004 3.09748 -0.03864 0.01330 -3.12281 -0.32586 2.83052 1.80832 -1.31848 -2.46640 0.68998 0.00039 3.14048 3.12765 -0.01545 2.91067 1.67933 -0.87327 0.72892 -0.50242 -3.05501 -1.29377 -2.52511 1.20548 2.44948 -0.06439 -0.02938 -2.54324 0.00493 -2.51741 2.54051 0.01818 -2.51695 -0.00197 -0.00276 2.51222 3.14006 -0.00669 -0.00699 3.12944 0.00630 3.13975 -3.13378 -0.00034 3.13357 -0.00009 -0.00316 -3.13682 0.00005 -0.00001 0.00003 0.00007 0.00006 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00005 0.00012 -0.00013 -0.00005 -0.00004 -0.00007 -0.00004 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00009 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00008 -0.00028 -0.00018 -0.00043 0.00004 -0.00004 -0.00005 -0.00016 0.00012 0.00008 -0.00004 0.00005 -0.00002 0.00007 -0.00008 0.00001 0.00001 -0.00011 0.00013 -0.00011 0.00012 -0.00003 -0.00008 -0.00005 0.00004 0.00004 0.00001 0.00005 -0.00008 -0.00005 -0.00007 0.00005 0.00007 0.00010 -0.00003 -0.00001 0.00000 0.00009 -0.00002 -0.00003 0.00010 0.00001 -0.00005 0.00005 -0.00009 -0.00003 -0.00005 -0.00002 0.00006 0.00008 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 -0.00006 -0.00008 -0.00018 0.00013 0.00009 0.00010 0.00001 -0.00002 0.00006 0.00001 -0.00001 -0.00006 -0.00001 0.00004 -0.00003 -0.00017 -0.00007 -0.00016 0.00028 0.00003 0.00011 -0.00009 -0.00018 -0.00034 0.00040 0.00042 -0.00010 -0.00003 -0.00023 0.00017 0.00013 0.00010 -0.00010 0.00022 -0.00027 0.00004 -0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00008 0.00008 -0.00004 0.00011 -0.00007 -0.00016 -0.00008 0.00035 0.00039 0.00034 -0.00058 -0.00054 -0.00059 -0.00035 -0.00042 -0.00039 0.00045 0.00037 0.00041 -0.00142 -0.00124 -0.00125 -0.00230 -0.00211 -0.00212 -0.00032 -0.00024 -0.00020 -0.00014 -0.00005 -0.00001 -0.00018 -0.00009 -0.00005 0.00075 0.00095 0.00098 0.00066 0.00085 0.00088 0.00072 0.00091 0.00094 -0.00020 -0.00029 -0.00011 -0.00014 -0.00023 -0.00005 -0.00024 -0.00033 -0.00015 0.00008 -0.00006 0.00000 0.00018 0.00004 0.00010 0.00011 -0.00003 0.00003 -0.00027 -0.00023 -0.00028 -0.00034 -0.00031 -0.00036 -0.00034 -0.00031 -0.00036 0.00005 -0.00005 0.00000 0.00008 -0.00002 0.00003 0.00003 -0.00007 -0.00002 0.00000 0.00006 0.00011 0.00017 0.00006 0.00012 -0.00092 -0.00097 -0.00095 -0.00112 -0.00117 -0.00114 -0.00115 -0.00120 -0.00118 0.00074 0.00073 0.00071 0.00065 0.00063 0.00062 0.00074 0.00073 0.00071 0.00018 0.00013 0.00038 0.00021 0.00017 0.00042 0.00022 0.00017 0.00042 -0.00012 -0.00013 -0.00008 0.00000 -0.00001 0.00004 -0.00007 -0.00008 -0.00002 -0.00009 -0.00001 -0.00015 -0.00007 0.00003 0.00001 0.00008 0.00007 0.00016 0.00008 0.00015 0.00007 0.00008 0.00000 0.00000 0.00004 0.00008 0.00012 0.00092 0.00099 0.00103 0.00093 0.00099 0.00103 0.00063 0.00070 0.00074 0.00042 0.00039 0.00059 0.00055 -0.00024 -0.00030 -0.00052 -0.00059 -0.00002 -0.00002 0.00014 0.00014 0.00005 -0.00003 0.00006 -0.00001 0.00006 0.00004 0.00001 -0.00001 -0.00012 -0.00010 -0.00004 -0.00003 2.66587 1.86964 2.79533 2.79797 2.80255 2.98340 2.96219 2.94563 2.92643 2.95172 2.95435 2.92425 2.95650 2.09157 2.08622 2.93255 2.08611 2.09014 2.12194 2.09373 2.90705 2.09370 2.09080 2.90954 2.09529 2.09107 2.08790 2.08847 2.68856 2.68625 2.08502 2.12353 2.87741 2.09809 2.09294 2.68445 2.87850 2.12480 2.09431 2.90217 2.90853 2.07166 2.90321 2.06671 2.07002 2.06980 2.06756 2.66396 2.07636 2.65568 2.07375 2.66965 2.06684 1.93024 1.91581 1.95328 1.98384 1.82259 1.92536 1.95019 1.87504 1.98589 1.90236 1.77727 1.95133 1.95511 1.98158 1.92860 1.87125 1.86520 1.92129 1.94476 1.94701 1.92797 1.85887 1.82480 1.97068 1.91555 1.95791 1.92866 1.86703 1.98052 1.93260 1.89415 1.90942 1.88195 1.86060 1.99842 1.90888 1.89341 1.90870 1.88589 1.86369 1.96798 1.90759 1.88935 1.91030 1.92585 1.85949 1.83928 1.96279 1.92073 1.95529 1.91411 1.87198 2.14686 2.06521 2.06960 1.92131 1.90043 1.93456 1.90705 1.93208 1.86723 1.97155 1.91503 1.91499 1.90327 1.91222 1.84228 2.13039 2.07685 2.07586 1.97723 1.95062 1.86994 1.90009 1.90008 1.86155 2.07786 2.11593 1.97923 2.03706 2.03368 2.06750 2.05344 2.06755 2.05367 1.99229 2.05175 2.06935 2.05181 2.06479 1.99640 2.11895 2.08444 2.07979 2.13568 2.07107 2.07644 2.14416 2.03954 2.09947 2.06575 2.13137 2.08604 0.00238 -3.13414 1.10922 -1.04586 -3.08238 -2.95423 1.17388 -0.86265 -1.07827 3.11469 1.06523 3.00241 0.91219 -1.13727 2.96077 -1.16819 0.86505 -1.13982 1.01440 3.04764 0.63398 2.75541 -1.42688 -1.37586 0.74556 2.84646 2.78817 -1.37359 0.72731 -0.32093 -2.43814 1.78675 1.72394 -0.39327 -2.45156 -2.45184 1.71414 -0.34415 -0.93049 1.23722 -3.02900 -2.90702 -0.73931 1.27766 1.21685 -2.89863 -0.88167 -1.02634 3.12804 1.10931 1.03241 -1.09640 -3.11512 3.12444 0.99563 -1.02310 -0.71861 -2.85175 1.35027 -2.81896 1.33109 -0.75008 1.36116 -0.77197 -2.85315 -0.78484 -2.93370 1.32283 1.21399 -0.93487 -2.96152 -2.93405 1.20027 -0.82638 -0.26706 2.93472 -2.23557 0.96621 1.87981 -1.20159 -0.12222 -2.25716 1.94019 1.97860 -0.15634 -2.24218 -2.24057 1.90768 -0.17816 0.52580 2.66556 -1.54104 2.66727 -1.47616 0.60042 -1.53414 0.60561 2.68220 0.94441 3.03061 -1.20055 3.09336 -1.10362 0.94841 -1.16741 0.91879 2.97081 0.80265 -1.32492 2.94171 2.92993 0.80235 -1.21419 -1.31237 2.84324 0.82669 0.06494 -3.09137 -3.13698 -0.01011 3.09751 -0.03862 0.01339 -3.12274 -0.32570 2.83060 1.80847 -1.31841 -2.46632 0.68999 0.00039 3.14052 3.12773 -0.01533 2.91159 1.68031 -0.87224 0.72985 -0.50143 -3.05398 -1.29314 -2.52441 1.20622 2.44990 -0.06400 -0.02879 -2.54269 0.00469 -2.51771 2.53999 0.01759 -2.51697 -0.00200 -0.00262 2.51235 3.14011 -0.00672 -0.00693 3.12942 0.00636 3.13978 -3.13376 -0.00034 3.13346 -0.00019 -0.00320 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.005729 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.104481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 21 49 7 12 15 4 5 7 9 6 8 11 10 23 24 10 25 26 27 28 12 29 30 13 31 32 33 34 14 19 35 36 14 37 38 20 16 39 40 17 18 41 18 42 43 44 45 21 46 22 47 22 48 1.4106 0.9894 1.4791 1.4804 1.4829 1.5787 1.5675 1.5588 1.5485 1.562 1.5634 1.5474 1.5646 1.1068 1.104 1.5519 1.1039 1.106 1.1229 1.108 1.5384 1.108 1.1064 1.5397 1.1088 1.1066 1.1049 1.1052 1.4228 1.4215 1.1034 1.1238 1.5227 1.1103 1.1075 1.4205 1.5232 1.1245 1.1083 1.5358 1.5392 1.0963 1.5363 1.0937 1.0954 1.0953 1.0941 1.4098 1.0988 1.4054 1.0974 1.4127 1.0937 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 21 7 7 12 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 10 10 23 4 4 4 10 10 25 2 2 2 3 3 27 4 4 4 12 12 29 3 3 3 13 13 31 5 5 5 6 6 33 4 4 14 2 2 2 8 8 35 9 9 9 14 14 37 11 11 13 2 2 2 16 16 39 15 15 15 17 18 16 16 18 18 42 16 16 17 17 44 11 11 21 14 14 22 1 1 19 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 49 12 15 15 5 7 9 7 9 9 6 8 11 8 11 11 10 23 24 23 24 24 10 25 26 25 26 26 3 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 6 33 34 33 34 34 14 19 19 8 35 36 35 36 36 14 37 38 37 38 38 13 20 20 16 39 40 39 40 40 17 18 41 41 41 42 43 42 43 43 44 45 44 45 45 21 46 46 22 47 47 19 22 22 21 48 48 110.5995 109.7842 111.9249 113.6906 104.4245 110.3172 111.7407 107.4408 113.7763 108.9925 101.8325 111.8001 112.0207 113.5322 110.5054 107.214 106.8674 110.0879 111.4191 111.562 110.4582 106.5071 104.5581 112.9145 109.7509 112.1776 110.5039 106.9701 113.4798 110.7326 108.5308 109.3991 107.8235 106.5989 114.5024 109.3713 108.4847 109.355 108.055 106.7836 112.751 109.2961 108.2548 109.4496 110.3478 106.543 105.3859 112.4607 110.0458 112.0255 109.6718 107.2592 123.0023 118.3307 118.5799 110.0865 108.8908 110.8526 109.2584 110.6948 106.9787 112.9608 109.7246 109.7178 109.0485 109.5624 105.5582 122.0629 118.9925 118.9393 113.2969 111.7665 107.149 108.8511 108.865 106.653 119.0574 121.2441 113.4213 116.6918 116.4973 118.4648 117.6556 118.4751 117.6567 114.1424 117.5512 118.571 117.5474 118.3192 114.3832 121.4096 119.4295 119.1601 122.3663 118.6654 118.9683 122.851 116.862 120.2865 118.3609 122.1123 119.5252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 12 12 12 15 15 15 7 7 7 15 15 15 7 7 7 12 12 12 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 19 19 4 4 14 14 9 9 37 37 38 38 11 11 13 13 2 2 2 39 39 39 40 40 40 15 15 41 41 15 15 41 41 42 42 43 43 11 11 46 46 14 14 47 47 1 1 19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 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 19 19 19 19 14 14 14 14 14 14 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 19 22 3 27 28 3 27 28 8 35 36 8 35 36 16 39 40 16 39 40 6 8 11 6 8 11 6 8 11 10 23 24 10 23 24 10 23 24 2 27 28 2 27 28 2 27 28 13 31 32 13 31 32 13 31 32 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 14 19 14 19 14 19 6 33 34 6 33 34 6 33 34 5 33 34 5 33 34 5 33 34 2 35 36 2 35 36 2 35 36 14 37 38 14 37 38 14 37 38 13 20 13 20 21 46 21 46 11 20 11 20 11 20 22 47 22 47 17 18 41 17 18 41 17 18 41 42 43 42 43 44 45 44 45 44 45 44 45 1 22 1 22 21 48 21 48 20 48 20 0.1455 -179.5682 63.5337 -59.9454 -176.6269 -169.232 67.289 -49.3925 -61.7607 178.4826 61.0554 171.9998 52.2431 -65.1841 169.7211 -66.8613 49.6353 -65.1756 58.242 174.7386 36.3431 157.8867 -81.7431 -78.8229 42.7208 163.091 159.7606 -78.6958 41.6745 -18.4312 -139.7492 102.3174 98.7368 -22.5812 -140.5146 -140.5213 98.1607 -19.7727 -53.3014 70.9041 -173.5424 -166.5517 -42.3462 73.2072 69.7339 -166.0606 -50.5072 -58.8093 179.2267 63.5589 59.1428 -62.8211 -178.489 179.011 57.047 -58.6208 -41.1582 -163.3795 77.3808 -161.495 76.2836 -42.9561 78.0083 -44.213 -163.4527 -44.971 -168.0862 75.7926 69.552 -53.5632 -169.6845 -168.1104 68.7745 -47.3468 -15.3012 168.1437 -128.0947 55.3502 107.7019 -68.8533 -6.9496 -129.2697 111.219 113.4297 -8.8905 -128.4018 -128.3088 109.371 -10.1403 30.0837 152.6836 -88.3359 152.786 -84.6141 34.3665 -87.9424 34.6575 153.6381 54.1004 173.6338 -68.8083 177.2244 -63.2422 54.3157 -66.9003 52.6331 170.191 45.9953 -75.9051 168.5523 167.8726 45.9722 -69.5704 -75.1895 162.9101 47.3675 3.7257 -177.1221 -179.7273 -0.5751 177.4724 -2.2137 0.7622 -178.9239 -18.6705 162.1768 103.6093 -75.5434 -141.3142 39.5331 0.0223 179.936 179.2014 -0.885 166.7688 96.2182 -50.0346 41.7641 -28.7865 -175.0394 -74.1275 -144.6781 69.069 140.3447 -3.6892 -1.6831 -145.717 0.2822 -144.2368 145.5606 1.0416 -144.2108 -0.1131 -0.1583 143.9394 179.9124 -0.3834 -0.4006 179.3036 0.3611 179.8942 -179.5523 -0.0193 179.5405 -0.005 -0.181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:10,17,18,20,22,13,5,6,9,8,12,19,15,7,16,14,21,11,3,4,2,1/E:(2,3)/CRV:4.3,5.3,12.3,16.3,17.3,18.3/rA:49ONCCCCCCCCC3CCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s4;s3;s5s6;s4;s2s8;s9;s11s13;s2;s15;s16;s16s17;s11;s14;s1s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.648745 0.000000 6.246792 2.517468 0.000000 4.939683 2.973775 1.561512 0.000000 6.522739 3.829548 1.551385 2.455726 0.000000 5.243801 3.731681 2.399199 1.548581 2.446920 0.000000 7.515571 1.467774 1.559880 2.583612 2.515873 3.066878 0.000000 5.303080 2.467929 2.572473 1.549161 3.829173 2.574944 2.898412 0.000000 6.485466 3.082886 1.540773 2.560738 2.576532 3.783440 2.521625 3.264745 0.000000 5.904212 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AuxInfo=1/0/N:10,17,18,20,22,13,5,6,9,8,12,19,15,7,16,14,21,11,3,4,2,1/E:(2,3)/CRV:4.3,5.3,12.3,16.3,17.3,18.3/rA:49ONCCCCCCCCC3CCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s4;s3;s5s6;s4;s2s8;s9;s11s13;s2;s15;s16;s16s17;s11;s14;s1s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.725457 0.000000 6.341638 2.540659 0.000000 5.025595 2.983581 1.578739 0.000000 6.650542 3.856998 1.567451 2.486399 0.000000 5.321231 3.774321 2.437914 1.561960 2.478846 0.000000 7.591229 1.479133 1.558795 2.575114 2.520194 3.092334 0.000000 5.367488 2.474456 2.601871 1.563370 3.872438 2.614151 2.901583 0.000000 6.576948 3.105144 1.548541 2.588725 2.609993 3.827052 2.529619 3.290336 0.000000 5.959495 4.504828 2.515553 2.463053 1.564588 1.551879 3.364984 3.876982 3.811234 0.000000 3.775337 4.301877 2.592065 1.547403 3.199400 2.554896 3.936790 2.504085 2.917364 3.110090 0.000000 6.863093 1.480449 2.996032 2.608811 4.270744 3.254325 2.421147 1.538438 3.807788 4.428188 3.907189 0.000000 5.767762 4.519279 2.571521 3.075054 3.112895 4.264716 3.924649 4.003980 1.539683 4.078463 2.577366 4.938179 0.000000 4.247034 4.873218 2.947867 2.610935 3.470689 3.735240 4.424689 3.534633 2.553090 3.846480 1.422759 4.827252 1.522667 0.000000 9.156206 1.482875 3.852773 4.422187 4.972631 4.998077 2.454530 3.821179 4.339065 5.653129 5.781839 2.480885 5.834645 6.324460 0.000000 9.682750 2.511087 5.025110 5.364676 6.315167 6.105387 3.817643 4.388947 5.266972 6.952394 6.579932 3.063590 6.685984 7.100065 1.523172 0.000000 11.109092 3.920606 6.429013 6.795505 7.607222 7.377830 5.088854 5.810944 6.727112 8.205686 8.069790 4.391178 8.179587 8.625887 2.636469 1.535782 0.000000 9.999620 3.525802 6.035433 6.048631 7.295712 6.606006 4.864345 4.850986 6.471935 7.663123 7.275722 3.471730 7.817842 7.999272 2.668540 1.539165 1.536295 0.000000 2.476855 5.334868 3.899998 2.550040 4.355050 3.048346 5.116220 3.107210 4.327715 3.817963 1.421470 4.599942 3.862536 2.445362 6.784602 7.464224 8.912729 7.930865 0.000000 3.689328 6.225151 4.364714 3.895575 4.738183 4.881153 5.843835 4.679236 3.848479 4.955609 2.449764 6.078676 2.535681 1.420527 7.676150 8.349620 9.884109 9.200117 2.791323 0.000000 1.410637 6.591528 5.055221 3.864225 5.416629 4.388861 6.380046 4.376752 5.193059 4.937803 2.469145 5.905231 4.358856 2.837215 8.056070 8.659125 10.132398 9.141834 1.409753 2.420111 0.000000 2.405516 6.987383 5.256818 4.408261 5.588644 5.169578 6.700975 5.046689 5.012122 5.435391 2.863036 6.558170 3.848886 2.475949 8.462832 9.070165 10.589292 9.735343 2.447841 1.405355 1.412705 0.000000 7.737617 3.977041 2.207637 3.365113 1.106812 3.194108 2.503733 4.567755 3.181460 2.223915 4.268038 4.624848 3.928282 4.508318 4.812492 6.264049 7.418575 7.294419 5.423922 5.785264 6.518243 6.684778 0.000000 6.602173 4.682888 2.222521 3.106836 1.104000 3.287482 3.401470 4.563968 2.656507 2.207763 3.328670 5.153660 2.668663 3.182163 5.832288 7.122069 8.456905 8.190113 4.498388 4.276978 5.324610 5.243035 1.771504 0.000000 4.625864 4.666243 3.434264 2.236317 3.427163 1.103929 4.153306 3.039835 4.690306 2.218187 2.728051 3.878935 4.889209 4.042577 5.890719 6.875785 8.129187 7.206695 2.663396 4.952748 3.928752 4.934289 4.197694 4.076411 0.000000 6.218391 3.418834 2.805985 2.197880 2.963087 1.106046 2.861351 2.739945 4.305029 2.198661 3.495165 2.840702 5.039599 4.674377 4.414471 5.544983 6.682853 5.917780 3.975880 5.888274 5.359111 6.195968 3.354126 3.958116 1.776162 0.000000 7.852841 2.150515 2.203073 2.904788 2.604668 2.821903 1.122907 3.311721 3.494133 3.055541 4.382198 2.689206 4.749094 5.080110 2.790390 4.239967 5.321657 5.053427 5.400253 6.486222 6.737887 7.217699 2.378010 3.655146 3.863248 2.284095 0.000000 8.467083 2.111187 2.171338 3.520133 2.836104 4.051014 1.107967 3.914276 2.657285 4.002636 4.723415 3.377270 4.114801 4.943459 2.608208 3.993823 5.143908 5.243694 6.005756 6.340359 7.192167 7.348220 2.492889 3.528163 5.141391 3.855167 1.788671 0.000000 4.847640 3.428871 3.546199 2.195618 4.614599 2.809043 3.880142 1.107951 4.302147 4.269200 2.804456 2.173514 4.804382 4.030819 4.640759 5.066081 6.385414 5.229030 2.866422 4.970409 4.102923 5.028102 5.361794 5.301095 2.826849 2.924102 4.086391 4.939963 0.000000 5.360566 2.757390 2.957532 2.182905 4.385859 3.542468 3.375093 1.106405 3.093788 4.638439 2.609769 2.155460 3.689707 3.283860 4.079426 4.401935 5.887393 4.979237 3.275325 4.309800 4.313538 4.763910 5.121824 4.893576 3.944921 3.799924 4.050687 4.215917 1.777535 0.000000 7.623663 3.455625 2.182233 3.544454 2.875411 4.593135 2.730720 4.238026 1.108783 4.325652 3.973187 4.473881 2.176448 3.491335 4.410378 5.405703 6.760870 6.756213 5.392924 4.690607 6.227497 5.945697 3.097961 2.811642 5.545919 4.956594 3.687725 2.385766 5.294165 4.069519 0.000000 6.686980 2.728126 2.167016 2.834165 3.544269 4.265825 2.726830 2.973410 1.106555 4.591516 3.196902 3.401457 2.186305 2.939560 3.927439 4.579230 6.075543 5.771881 4.494857 4.138154 5.352238 5.218121 4.076790 3.730895 5.067031 4.623846 3.800206 2.933476 4.008343 2.486131 1.775546 0.000000 6.817601 5.029034 3.345521 3.413256 2.233729 2.217003 3.828049 4.678143 4.713077 1.104871 4.189641 4.979041 5.095536 4.946284 5.978850 7.354981 8.476146 7.995365 4.785942 6.031037 5.903228 6.463863 2.398749 2.905548 2.752435 2.432348 3.219579 4.373240 5.010603 5.540312 5.079060 5.498435 0.000000 5.364619 5.402315 3.194788 2.939979 2.203342 2.187331 4.312794 4.431033 4.219120 1.105165 3.024601 5.246712 4.073221 3.619541 6.640399 7.885174 9.194324 8.597165 3.516399 4.477643 4.402019 4.832933 2.998072 2.336474 2.418727 3.070902 4.128492 4.914816 4.701708 5.080159 4.791915 5.052822 1.779521 0.000000 7.280778 2.113490 3.997045 3.544039 5.346694 4.256321 3.376339 2.168852 4.577232 5.506223 4.654788 1.103356 5.679265 5.531672 2.668260 2.652588 3.894163 2.735477 5.204265 6.682803 6.420894 7.090341 5.694933 6.190054 4.743569 3.827829 3.689726 4.204894 2.519548 2.429551 5.229438 3.950973 6.057723 6.285204 0.000000 7.151606 2.153822 3.411279 2.953706 4.365626 3.022181 2.700920 2.202612 4.536881 4.236683 4.372293 1.123750 5.646098 5.457139 2.807434 3.549936 4.630105 3.684739 4.920313 6.718415 6.296726 7.098403 4.605830 5.369608 3.579485 2.276991 2.478852 3.692452 2.493692 3.095544 5.149647 4.328771 4.568010 5.133287 1.790069 0.000000 6.203251 5.191199 2.953164 3.650783 2.921539 4.532603 4.321720 4.828069 2.181102 3.953652 3.181486 5.697067 1.110269 2.157477 6.443802 7.443761 8.894407 8.620343 4.401329 2.934725 4.824001 4.235063 3.647749 2.127668 5.169595 5.346581 5.012611 4.370048 5.607306 4.674140 2.425148 3.086707 4.875552 3.815847 6.537824 6.274929 0.000000 6.197740 5.097732 3.515129 4.003520 4.170280 5.305063 4.702174 4.676997 2.178975 5.185732 3.394617 5.585184 1.107540 2.162059 6.330662 7.007994 8.492043 8.191609 4.551833 2.700791 4.825827 4.074993 4.899557 3.676641 5.894023 6.050324 5.634048 4.773660 5.473603 4.127158 2.574718 2.445308 6.199137 5.153218 6.183576 6.416327 1.766062 0.000000 9.510873 2.167948 4.293015 4.756366 5.179937 4.986489 2.803609 4.223174 5.078414 5.646265 6.234129 2.767968 6.551089 6.939607 1.124466 2.165940 2.780839 2.760049 7.138893 8.317790 8.482356 9.020588 4.904483 6.150671 5.837225 4.198513 2.672899 3.045164 4.891512 4.718497 5.164379 4.817057 5.778772 6.700323 3.013602 2.626006 7.074289 7.167274 0.000000 9.775076 2.096758 4.002651 4.914777 4.984527 5.522899 2.588613 4.570452 4.282720 5.908572 6.215305 3.405926 5.820743 6.558485 1.108289 2.154072 3.005896 3.502190 7.358299 7.920465 8.587765 8.848987 4.656279 5.741529 6.510415 5.020005 3.027131 2.250538 5.499444 4.738687 4.072296 3.974581 6.202354 6.891202 3.697070 3.758916 6.317985 6.252160 1.790812 0.000000 9.502176 2.754260 5.074654 5.425680 6.486684 6.408272 4.096688 4.411782 5.003534 7.242169 6.449358 3.363892 6.335954 6.800996 2.202139 1.096298 2.252350 2.253125 7.364215 7.964481 8.447708 8.730216 6.541995 7.169077 7.167836 6.016647 4.754191 4.216251 5.143425 4.149570 5.148761 4.157067 7.779632 8.089464 2.883997 4.117016 7.171232 6.496677 3.109711 2.593822 0.000000 11.818050 4.754368 7.234719 7.634746 8.470148 8.334274 5.954913 6.602540 7.350382 9.154535 8.822063 5.270141 8.771231 9.277610 3.534189 2.270636 1.093657 2.271218 9.678149 10.483584 10.835770 11.219233 8.292748 9.257609 9.085435 7.694407 6.294438 5.921125 7.185400 6.533369 7.331289 6.612908 9.473811 10.118227 4.680060 5.622785 9.520273 8.964135 3.826734 3.731901 2.549710 0.000000 11.635911 4.241484 6.646194 7.113971 7.651720 7.505908 5.181930 6.284541 7.092947 8.223264 8.491680 4.788864 8.596101 9.089888 2.808297 2.262809 1.095423 2.263286 9.364654 10.409092 10.645939 11.136731 7.321170 8.547363 8.294120 6.713972 5.227255 5.152953 6.868079 6.511702 7.039847 6.583705 8.355010 9.265961 4.471960 4.815333 9.209353 8.995787 2.586972 3.023666 3.147383 1.837398 0.000000 9.821505 3.617401 5.999087 5.885910 7.127084 6.194967 4.807393 4.740598 6.684368 7.299243 7.199660 3.302555 8.015073 8.079920 2.855110 2.264568 2.261932 1.095303 7.758540 9.307413 9.032687 9.755007 7.107859 8.101445 6.727602 5.388346 4.761420 5.314373 4.984230 5.098068 7.029771 6.110709 7.523843 8.256214 2.688355 3.179986 8.763196 8.518231 2.546314 3.806135 3.146898 3.155543 2.551321 0.000000 10.020969 4.205809 6.643914 6.498157 7.999513 7.168386 5.633455 5.142513 6.957642 8.330670 7.577711 3.957544 8.201453 8.284688 3.575812 2.275269 2.269809 1.094108 8.121485 9.383503 9.242583 9.838632 8.108079 8.848407 7.671071 6.561913 5.913978 6.068150 5.396318 5.113781 7.326216 6.141761 8.746811 9.197750 3.004504 4.294744 9.089850 8.484353 3.802662 4.399713 2.551681 2.576753 3.154843 1.840172 0.000000 2.719719 5.364909 4.252766 2.726313 4.693149 2.819085 5.239081 3.024069 4.963793 3.881711 2.182371 4.391019 4.754525 3.442060 6.734430 7.386563 8.753546 7.659988 1.098774 3.889977 2.168920 3.436925 5.682748 5.042849 2.140693 3.573976 5.340048 6.235513 2.451464 3.452776 6.022531 5.074903 4.696588 3.707749 4.947267 4.508955 5.289868 5.507043 6.943352 7.428877 7.412296 9.572679 9.164128 7.357900 7.845909 0.000000 4.564814 6.856057 4.979996 4.778209 5.298880 5.813691 6.442759 5.562007 4.183591 5.723088 3.438563 6.882705 2.709122 2.172026 8.257253 8.910254 10.441688 9.866938 3.888689 1.097383 3.413995 2.161744 6.270209 4.668431 5.971064 6.807279 7.167695 6.785464 5.951548 5.087279 4.842023 4.486940 6.778257 5.230201 7.467943 7.588404 2.939556 2.501331 8.974586 8.384413 8.439109 10.974061 10.982973 10.059596 10.044605 4.987326 0.000000 2.607193 8.047239 6.324242 5.501389 6.605549 6.223854 7.778583 6.091376 5.989741 6.439364 3.956669 7.610034 4.727628 3.473909 9.516747 10.075030 11.594742 10.726797 3.434318 2.192129 2.171375 1.093730 7.693708 6.177471 5.921995 7.257697 8.307186 8.396805 6.016685 5.751696 6.875232 6.174852 7.440461 5.754531 8.092755 8.161810 5.035240 4.794224 10.096904 9.892270 9.685597 12.189545 12.174064 10.769786 10.776416 4.331062 2.518475 0.000000 0.989366 7.610226 6.405698 4.966010 6.721985 5.066439 7.528978 5.188471 6.841656 5.865044 3.950747 6.606484 6.222332 4.710545 8.991262 9.504606 10.872629 9.689671 2.536635 4.404166 1.987664 3.244385 7.771260 6.822321 4.237160 5.858304 7.678257 8.479896 4.505129 5.331951 7.910616 6.925034 6.635406 5.355956 6.993596 6.771229 6.686466 6.753876 9.247820 9.690580 9.414950 11.621899 11.366388 9.421364 9.710893 2.353820 5.364579 3.578061 0.000000 0.5394089 0.1562798 0.1467396 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= 265 266 266 266 267 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 15509 LenP2D= 49334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.22D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 266 266 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.564951184904 -906.698163485896 -0.133212300992 -906.986471954939 -0.288308469043 -906.991448095890 -0.004976140951 -907.006741849680 -0.015293753791 -907.007659349394 -0.000917499714 -907.007706344920 -0.000046995526 -907.007716470978 -0.000010126058 -907.008167379156 -0.000450908178 -907.008173122735 -0.000005743580 -907.008170820905 0.000002301830 -907.008173950103 -0.000003129198 -907.008174006123 -0.000000056020 -907.008174006672 -0.000000000548 -907.008174006793 -0.000000000121 -907.008174006870 -0.000000000076 -907.008174007 16 9.036146820784e+02 -5.892632171628e+03 2.190219345185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.28889345e-01 9.12936409e-02 5.43789878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029087507 -0.018837053 0.002222437 -0.000472521 -0.000804557 -0.003183494 -0.001591876 0.007994921 -0.009318457 -0.003122984 -0.007865620 0.004543763 -0.002131403 0.005574167 -0.003202558 0.000960884 -0.003841268 0.005375876 0.011714040 -0.002823500 -0.007825021 -0.000880107 -0.000299698 -0.002822897 -0.002113399 -0.002689208 -0.001733079 0.007546683 0.004205231 0.011573788 -0.004915719 0.002960486 0.002691153 0.012944761 -0.007514918 -0.006605755 -0.002126295 0.001738935 -0.000308602 0.000195878 0.006386814 -0.004822019 -0.002370015 0.003363916 -0.021989869 0.023979030 0.020364814 -0.001458586 -0.029738377 0.005788689 -0.006847671 -0.003674489 -0.031910467 0.013170919 -0.010829402 0.005307831 0.001155034 -0.001477212 -0.002483537 0.001527846 -0.018196666 0.010789394 -0.001159394 0.017092240 0.003582082 -0.013412472 -0.006243751 0.004161879 -0.001687649 0.003578555 0.001866502 -0.007340322 0.004581034 -0.006641920 0.000615309 -0.007388151 -0.003818785 -0.000697574 -0.000360052 0.001423039 0.015224414 -0.001571157 0.003638914 -0.004463151 0.003399797 -0.004432476 0.004261145 0.001349603 0.000582053 -0.004760591 -0.004326540 0.006068420 -0.000500786 -0.005639782 -0.004460377 -0.000125749 -0.000975683 0.002632632 0.006574077 0.005448756 0.000064271 0.001945015 -0.006954988 -0.000993985 -0.002785433 -0.004166801 0.001389247 0.015385050 0.003284969 0.008071736 0.000655644 0.002781373 0.000983048 -0.006272373 -0.006083712 -0.000640747 0.013865371 0.001429402 0.008900002 -0.001936918 0.006242044 -0.003552385 -0.004951129 -0.004965356 -0.001155590 -0.005366908 -0.004274220 0.006480756 0.002690492 0.002982127 0.001310090 0.007262487 -0.001710232 -0.008326352 0.000275857 -0.003560478 -0.003267176 0.006912879 0.000807812 0.003410919 -0.004716191 0.005751526 -0.003153432 0.000055686 -0.003296655 -0.009527734 0.012310407 0.031910467 0.008002136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -907.025671612412 -907.025673429580 -0.000001817168 -907.026091578360 -0.000418148780 -907.026094242902 -0.000002664543 -907.026095538782 -0.000001295879 -907.026096880422 -0.000001341640 -907.026096999874 -0.000000119452 -907.026097004431 -0.000000004557 -907.026097004558 -0.000000000127 -907.026097004570 -0.000000000013 -907.026097004614 -0.000000000043 -907.026097005 11 9.022634676488e+02 -5.851033229725e+03 2.170294092462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.784867 -13.981558 -9.957925 -9.917385 -9.909627 -9.908880 -9.908530 -9.905624 -9.903748 -9.901493 -9.898743 -9.896811 -9.896633 -9.896526 -9.895776 -9.894106 -9.889216 -9.886741 -9.884854 -9.884417 -9.881912 -9.879793 -0.961121 -0.839924 -0.786412 -0.774382 -0.752717 -0.710812 -0.695033 -0.670623 -0.668164 -0.637004 -0.625827 -0.609899 -0.568071 -0.563206 -0.545518 -0.535779 -0.533734 -0.512302 -0.505691 -0.491116 -0.483626 -0.447271 -0.440299 -0.431758 -0.423108 -0.417194 -0.411222 -0.405935 -0.400945 -0.392286 -0.387923 -0.374137 -0.369894 -0.363929 -0.355074 -0.349425 -0.345725 -0.338820 -0.328131 -0.322300 -0.320045 -0.317725 -0.316071 -0.309017 -0.303074 -0.297506 -0.293673 -0.285108 -0.277718 -0.269400 -0.265508 -0.260032 -0.258534 -0.246910 -0.244301 -0.242120 -0.212392 -0.183152 -0.160168 -0.032579 -0.014726 0.036549 0.069048 0.076312 0.083043 0.085364 0.088181 0.095811 0.098308 0.101810 0.105705 0.107777 0.112755 0.121862 0.122664 0.125042 0.128840 0.132006 0.142948 0.143533 0.147441 0.149660 0.151832 0.157290 0.163091 0.169046 0.171089 0.174351 0.179104 0.186956 0.189876 0.194066 0.195051 0.196701 0.200861 0.210081 0.212501 0.224542 0.228461 0.235861 0.236599 0.241259 0.246797 0.250040 0.258357 0.261307 0.268281 0.272775 0.273959 0.278838 0.285953 0.292416 0.293764 0.297083 0.301192 0.309977 0.311768 0.313761 0.321895 0.328610 0.330545 0.338800 0.341759 0.347259 0.354389 0.366976 0.371315 0.374610 0.377232 0.382793 0.387397 0.397191 0.404537 0.406894 0.413605 0.418442 0.425428 0.427990 0.430628 0.433923 0.441291 0.445284 0.446589 0.450701 0.453801 0.461194 0.470390 0.473825 0.488282 0.491219 0.498557 0.503518 0.514164 0.526982 0.535342 0.546021 0.554220 0.558134 0.578642 0.589664 0.612032 0.618140 0.636781 0.643689 0.659825 0.661181 0.666076 0.693016 0.708886 0.720549 0.731027 0.756071 0.773115 0.797086 0.808020 0.815838 0.830031 0.856087 0.861021 0.875381 0.884078 0.902838 0.915416 0.922727 0.936695 0.944264 0.958503 0.967365 0.981382 0.995058 1.001301 1.004005 1.016776 1.029724 1.039704 1.050910 1.054939 1.059006 1.073294 1.080612 1.102774 1.116234 1.119317 1.130085 1.131557 1.154892 1.179273 1.193076 1.196741 1.207377 1.217143 1.225855 1.230821 1.243745 1.252407 1.261039 1.272878 1.297034 1.332809 1.339203 1.355612 1.378960 1.405557 1.445889 1.484491 1.527144 1.542166 1.566967 1.649702 1.731959 22.341885 22.467011 22.525887 22.570153 22.574320 22.594699 22.604939 22.621310 22.621981 22.654379 22.659720 22.669439 22.689022 22.710834 22.717628 22.724552 22.739899 22.753339 22.797968 22.819050 31.576377 41.527692 29.117049 22.048329 15.956458 15.958115 15.956586 15.957215 15.957859 15.953771 15.957779 15.957956 15.954032 15.952945 15.958498 15.957099 15.954266 15.954364 15.956442 15.956086 15.956662 15.958145 15.957002 15.956513 2.580956 1.663887 1.401131 1.476338 1.467552 1.403755 1.458150 1.522414 1.554844 1.583808 1.532180 1.475080 1.429868 1.560351 1.396690 1.419474 1.352277 1.491323 1.288582 1.397627 1.455844 1.078858 1.193624 1.198471 0.999583 1.168762 1.193898 1.317862 1.085113 1.099793 1.106607 1.185517 1.257323 1.215294 1.231439 1.239677 1.164117 1.311095 1.217315 1.221663 1.197910 1.156747 1.434667 1.612978 1.348435 1.572406 1.347507 1.316284 1.311359 1.299852 1.298145 1.424412 1.434087 1.410843 1.459713 1.326485 1.223330 1.607643 1.657620 1.390607 1.635214 1.436534 1.196432 1.191672 1.170720 1.103215 1.238950 1.168345 1.427303 1.077601 1.212289 1.386181 1.244795 1.234152 1.345898 1.267246 1.347816 1.234252 1.325148 1.174429 1.151115 1.236594 1.389988 1.244588 1.338929 1.365766 1.327504 1.346314 1.367935 1.264541 1.356499 1.416668 1.200919 1.476857 1.388066 1.283835 1.263492 1.317613 1.475069 1.410851 1.373906 1.275840 1.375748 1.340356 1.631205 1.440320 1.369576 1.478713 1.523480 1.516722 1.324706 1.331429 1.339451 1.371012 1.538901 1.502051 1.511344 1.486699 1.721288 1.561224 1.456245 1.929146 1.592588 1.656333 1.904688 1.602671 2.058827 1.673506 1.938859 1.895493 1.909245 2.334500 2.001488 1.874491 1.945991 1.939732 1.938833 2.224145 2.137279 2.228599 2.497649 2.131580 2.253349 2.427319 2.558133 2.029011 2.240561 1.883499 2.028794 2.128664 1.973176 2.218982 1.976529 1.940749 2.185300 1.981534 1.795458 2.124714 2.234847 2.279841 2.230934 2.296863 2.399725 2.575284 2.275661 2.159276 2.158355 2.400638 2.312076 2.023597 2.384123 2.223615 2.268657 2.333973 2.187559 2.235332 2.396451 2.640939 2.574400 2.854222 2.533633 2.673812 2.912839 2.643130 3.035330 2.879934 2.968298 2.850925 2.844697 2.837318 2.954229 2.944792 2.927396 2.966528 2.856140 2.734972 3.022971 2.766703 2.755460 2.788325 2.704152 2.696133 2.730055 2.821080 2.795737 2.756152 2.766684 2.675071 2.681144 2.671778 2.730016 2.720969 2.738589 2.869831 2.844130 2.844033 2.873363 2.869688 2.803391 3.036636 3.006535 3.097815 2.812703 3.036170 3.320607 2.999556 3.060171 3.226200 4.051524 5.071097 57.409233 57.425150 57.414367 57.401777 57.409304 57.408460 57.406462 57.385003 57.394624 57.393044 57.401263 57.394539 57.393319 57.394230 57.386314 57.392833 57.401601 57.393557 57.406575 57.388495 80.072507 105.845473 9.022634676488D+02 PT7539S 2017-07-21T01:55:32.000+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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415003 -0.032681 0.355904 0.192581 -0.555877 -0.589627 -0.554588 -0.527367 -0.522275 -0.465933 0.382335 -0.396833 -0.611586 0.276031 -0.380686 -0.167356 -0.540739 -0.517078 -0.661337 -0.369718 0.295259 -0.405608 0.208716 0.244047 0.221717 0.227213 0.206589 0.221490 0.198017 0.233386 0.201722 0.241817 0.217037 0.235830 0.244917 0.178080 0.225046 0.226480 0.172211 0.219844 0.273597 0.246177 0.226918 0.235019 0.241619 0.221121 0.241609 0.250798 0.351165 0.00000 -9.90888 -9.90853 -9.90562 -9.90375 -9.90149 -9.89874 -9.89681 -9.89663 -9.89653 -9.89578 -9.89411 -9.88922 -9.88674 -9.88485 -9.88442 -9.88191 -9.87979 -0.96112 -0.83992 -0.78641 -0.77438 -0.75272 -0.71081 -0.69503 -0.67062 -0.66816 -0.63700 -0.62583 -0.60990 -0.56807 -0.56321 -0.54552 -0.53578 -0.53373 -0.51230 -0.50569 -0.49112 -0.48363 -0.44727 -0.44030 -0.43176 -0.42311 -0.41719 -0.41122 -0.40594 -0.40094 -0.39229 -0.38792 -0.37414 -0.36989 -0.36393 -0.35507 -0.34943 -0.34572 -0.33882 -0.32813 -0.32230 -0.32005 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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 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|49 H 1S|2S 1.13231 0.85944 0.94836 0.90025 1.18362 1.14318 1.12565 0.42712 0.38156 0.33666 1.15940 0.83083 0.82979 0.76627 0.91733 0.90710 1.18890 0.07303 0.03077 0.35468 1.17438 0.81379 0.71767 0.56209 0.85329 0.84341 0.86963 -0.07662 -0.02044 -0.09015 1.17437 0.81374 0.71351 0.63209 0.84942 0.86511 0.85598 -0.02089 -0.02393 -0.03356 1.17430 0.81414 0.71973 0.66906 0.90944 0.88595 0.86036 0.20233 0.16916 0.12484 1.17431 0.81408 0.72127 0.66508 0.91871 0.87219 0.86360 0.24588 0.14840 0.13944 1.17435 0.81402 0.72708 0.69779 0.87504 0.83828 0.91209 0.09928 0.14310 0.25379 1.17429 0.81405 0.72182 0.66243 0.85878 0.87716 0.92495 0.06067 0.16706 0.24137 1.17426 0.81413 0.71887 0.66493 0.86943 0.92668 0.87263 0.09634 0.24683 0.12797 1.17431 0.81422 0.72363 0.62200 0.91474 0.85093 0.88377 0.20264 0.10427 0.15570 1.17440 0.81369 0.74975 0.46184 0.87801 0.83963 0.85873 -0.10486 -0.00682 -0.04556 1.17431 0.81411 0.72781 0.65819 0.89106 0.85536 0.88937 0.09039 0.12295 0.16940 1.17424 0.81414 0.71921 0.67399 0.87653 0.89517 0.90943 0.13216 0.18972 0.22217 1.17435 0.81382 0.74763 0.44993 0.88997 0.84303 0.86072 -0.08807 0.06505 -0.04203 1.17436 0.81415 0.73615 0.62411 0.79432 0.91581 0.91799 0.04343 0.14663 0.18356 1.17427 0.81424 0.73338 0.51675 0.85801 0.86665 0.91132 0.04709 0.06226 0.17724 1.17423 0.81441 0.73027 0.60400 0.85033 0.89757 0.92930 0.10945 0.17182 0.23020 1.17424 0.81441 0.73292 0.58683 0.88987 0.86857 0.91518 0.16856 0.14064 0.20547 1.17427 0.81400 0.73871 0.55849 0.89050 0.87523 0.88617 0.13913 0.25060 0.26708 1.17438 0.81399 0.75031 0.56032 0.89386 0.84593 0.87559 0.07765 0.17312 0.21589 1.17446 0.81394 0.77120 0.33747 0.87106 0.78433 0.87361 0.03329 0.08121 0.00369 1.17433 0.81409 0.74668 0.56539 0.91722 0.85572 0.86007 0.16867 0.15783 0.13231 0.51660 0.27742 0.51820 0.25185 0.51775 0.26702 0.51675 0.26453 0.51326 0.28991 0.51674 0.27328 0.51445 0.28984 0.51260 0.25822 0.51469 0.29198 0.51191 0.24769 0.51572 0.27623 0.51524 0.25487 0.51725 0.24171 0.51149 0.32131 0.51329 0.27037 0.51331 0.26343 0.51009 0.32917 0.51539 0.27193 0.51531 0.23228 0.51389 0.24565 0.51290 0.26787 0.51332 0.26167 0.51393 0.24917 0.51562 0.26390 0.51685 0.24897 0.51191 0.23883 0.48602 0.16467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438155 -0.058087 0.352952 0.174162 -0.529321 -0.562970 -0.534831 -0.502562 -0.512073 -0.446215 0.381187 -0.392937 -0.606755 0.285590 -0.350509 -0.161202 -0.511574 -0.496679 -0.594188 -0.381028 0.255757 -0.392314 0.205988 0.229948 0.215230 0.218716 0.196830 0.209974 0.195715 0.229183 0.193328 0.240400 0.208055 0.229893 0.241038 0.167205 0.216334 0.223266 0.160749 0.212673 0.252407 0.240454 0.219230 0.225017 0.236895 0.220473 0.234176 0.249267 0.349310 0.00000 -8.68156346e-01 1.24772014e-01 5.12180413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2066 0.3171 1.3018 2.5816 -142.3408 -129.2273 -127.4735 2.0825 0.6346 -5.8322 -9.3269 3.7866 5.5403 2.0825 0.6346 -5.8322 -27.6017 -11.8568 -11.2880 7.7519 25.4915 -14.5926 28.6340 -11.4891 8.9700 -27.2294 -8284.6848 -1676.9358 -1175.4848 61.6198 -62.6382 -41.8133 -60.9026 -26.3955 -30.2622 -1648.1355 -1390.5411 -448.6116 -25.0270 63.2167 -29.8691 0 -907.026097 3.374E-9 2.926E-5 -6.9343477,2.8152461,4.1191016,1.5482839,0.4718284,-4.3361252 C01 [X(C20H27N1O1)] -0.8681563 0.124772 0.5121804 @ 0.000034668 -0.000037807 0.000029107 0.000040638 0.000029599 -0.000116895 -0.000021016 -0.000025139 0.000006630 -0.000008936 0.000007486 -0.000005257 0.000008594 -0.000001284 0.000021425 0.000002818 0.000016624 -0.000006590 0.000013630 0.000056496 0.000050196 -0.000028860 0.000000008 0.000015448 0.000021163 0.000008716 -0.000014426 -0.000016377 0.000001248 -0.000034945 -0.000000317 0.000039647 -0.000040875 0.000036269 -0.000075811 0.000092849 -0.000010083 -0.000014464 -0.000014256 -0.000022355 -0.000016899 0.000041342 -0.000097870 0.000000630 0.000106330 -0.000069579 -0.000092090 -0.000092543 0.000006188 0.000007148 0.000017454 0.000017300 0.000041043 0.000057033 0.000039256 -0.000035941 0.000026253 0.000038647 -0.000014067 -0.000014815 -0.000059789 0.000065185 -0.000010841 -0.000006358 0.000014464 -0.000005110 -0.000001494 0.000000950 -0.000006219 -0.000016168 0.000003010 0.000006487 -0.000004333 0.000009335 0.000000672 -0.000000212 0.000008892 0.000003704 0.000000324 -0.000006147 -0.000024704 0.000001428 -0.000013868 -0.000007845 0.000001897 0.000006933 -0.000004112 -0.000000487 -0.000005835 0.000005942 -0.000001703 -0.000012309 -0.000009252 0.000007451 -0.000002385 -0.000004221 0.000001717 0.000010376 -0.000005238 -0.000005431 0.000011638 0.000004428 0.000011551 0.000008892 -0.000000779 0.000003602 0.000014948 -0.000026938 -0.000003650 -0.000008404 -0.000009799 0.000002214 -0.000001858 0.000001857 0.000023664 -0.000006874 -0.000043947 0.000014380 -0.000007518 0.000002121 0.000023277 0.000025345 0.000024011 0.000019653 -0.000025894 -0.000000105 0.000013687 -0.000005369 -0.000013086 0.000002318 -0.000011988 -0.000010445 -0.000004740 0.000008136 -0.000014976 -0.000001887 0.000011782 0.000000056 -0.000006244 -0.000001479 0.000006992 0.000000880 -0.000001939 0.000013055 0.000000676 0.000016839 0.000004827 270.22009999999983 AuxInfo=1/0/N:10,17,18,20,22,13,5,6,9,8,12,19,15,7,16,14,21,11,3,4,2,1/E:(2,3)/CRV:4.3,5.3,12.3,16.3,17.3,18.3/rA:49ONCCCCCCCCC3CCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s4;s3;s5s6;s4;s2s8;s9;s11s13;s2;s15;s16;s16s17;s11;s14;s1s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000146337 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:10,17,18,20,22,13,5,6,9,8,12,19,15,7,16,14,21,11,3,4,2,1/E:(2,3)/CRV:4.3,5.3,12.3,16.3,17.3,18.3/rA:49ONCCCCCCCCC3CCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s4;s3;s5s6;s4;s2s8;s9;s11s13;s2;s15;s16;s16s17;s11;s14;s1s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3663.inp" -scrdir="/scratch/" chk=000146337-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 000146337 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000039 0.017331 0.005034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.4495570707 274 636 274 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 49 49 49 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 0 270.22009999999983 AuxInfo=1/0/N:10,17,18,20,22,13,5,6,9,8,12,19,15,7,16,14,21,11,3,4,2,1/E:(2,3)/CRV:4.3,5.3,12.3,16.3,17.3,18.3/rA:49ONCCCCCCCCC3CCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s4;s3;s5s6;s4;s2s8;s9;s11s13;s2;s15;s16;s16s17;s11;s14;s1s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.725456 0.000000 6.341638 2.540658 0.000000 5.025595 2.983581 1.578740 0.000000 6.650542 3.856998 1.567451 2.486400 0.000000 5.321231 3.774321 2.437914 1.561960 2.478846 0.000000 7.591229 1.479133 1.558795 2.575115 2.520195 3.092334 0.000000 5.367488 2.474456 2.601870 1.563369 3.872438 2.614151 2.901583 0.000000 6.576948 3.105144 1.548541 2.588726 2.609993 3.827051 2.529620 3.290336 0.000000 5.959495 4.504828 2.515554 2.463054 1.564588 1.551879 3.364985 3.876982 3.811234 0.000000 3.775337 4.301876 2.592065 1.547403 3.199400 2.554896 3.936790 2.504085 2.917364 3.110090 0.000000 6.863093 1.480449 2.996032 2.608811 4.270745 3.254325 2.421147 1.538438 3.807789 4.428188 3.907189 0.000000 5.767762 4.519278 2.571521 3.075055 3.112895 4.264716 3.924649 4.003979 1.539682 4.078463 2.577365 4.938178 0.000000 4.247034 4.873218 2.947867 2.610935 3.470689 3.735240 4.424689 3.534633 2.553090 3.846480 1.422759 4.827252 1.522667 0.000000 9.156206 1.482875 3.852772 4.422187 4.972631 4.998077 2.454529 3.821179 4.339065 5.653129 5.781838 2.480886 5.834644 6.324460 0.000000 9.682750 2.511087 5.025110 5.364676 6.315167 6.105387 3.817643 4.388947 5.266972 6.952394 6.579931 3.063590 6.685983 7.100065 1.523172 0.000000 11.109092 3.920607 6.429013 6.795506 7.607223 7.377830 5.088855 5.810945 6.727113 8.205687 8.069791 4.391178 8.179587 8.625887 2.636470 1.535783 0.000000 9.999620 3.525802 6.035432 6.048631 7.295712 6.606006 4.864345 4.850986 6.471935 7.663123 7.275722 3.471730 7.817841 7.999272 2.668540 1.539165 1.536296 0.000000 2.476855 5.334868 3.899998 2.550040 4.355050 3.048346 5.116220 3.107210 4.327715 3.817963 1.421470 4.599941 3.862536 2.445362 6.784601 7.464223 8.912729 7.930865 0.000000 3.689328 6.225151 4.364714 3.895575 4.738183 4.881152 5.843835 4.679235 3.848479 4.955610 2.449763 6.078675 2.535682 1.420527 7.676150 8.349620 9.884109 9.200117 2.791323 0.000000 1.410637 6.591528 5.055221 3.864224 5.416629 4.388861 6.380047 4.376751 5.193059 4.937802 2.469145 5.905231 4.358857 2.837215 8.056069 8.659125 10.132398 9.141834 1.409753 2.420111 0.000000 2.405516 6.987383 5.256819 4.408262 5.588644 5.169578 6.700976 5.046689 5.012123 5.435392 2.863036 6.558170 3.848887 2.475950 8.462832 9.070165 10.589293 9.735343 2.447842 1.405355 1.412706 0.000000 7.737618 3.977041 2.207637 3.365113 1.106812 3.194109 2.503733 4.567754 3.181460 2.223915 4.268038 4.624848 3.928281 4.508318 4.812491 6.264048 7.418575 7.294418 5.423922 5.785264 6.518243 6.684779 0.000000 6.602173 4.682888 2.222522 3.106837 1.104000 3.287482 3.401471 4.563968 2.656507 2.207764 3.328670 5.153660 2.668662 3.182162 5.832288 7.122069 8.456906 8.190113 4.498388 4.276977 5.324609 5.243035 1.771505 0.000000 4.625865 4.666242 3.434264 2.236317 3.427163 1.103929 4.153306 3.039835 4.690305 2.218187 2.728051 3.878935 4.889209 4.042577 5.890719 6.875785 8.129187 7.206694 2.663396 4.952748 3.928752 4.934290 4.197695 4.076411 0.000000 6.218390 3.418834 2.805985 2.197880 2.963086 1.106046 2.861351 2.739946 4.305029 2.198661 3.495165 2.840702 5.039598 4.674377 4.414471 5.544983 6.682854 5.917780 3.975880 5.888274 5.359110 6.195969 3.354125 3.958116 1.776161 0.000000 7.852841 2.150514 2.203072 2.904787 2.604668 2.821903 1.122906 3.311721 3.494133 3.055541 4.382198 2.689205 4.749093 5.080110 2.790390 4.239967 5.321657 5.053427 5.400252 6.486222 6.737886 7.217699 2.378009 3.655146 3.863247 2.284094 0.000000 8.467083 2.111188 2.171338 3.520133 2.836104 4.051014 1.107967 3.914276 2.657284 4.002636 4.723415 3.377270 4.114800 4.943458 2.608208 3.993824 5.143910 5.243695 6.005755 6.340358 7.192166 7.348220 2.492888 3.528162 5.141390 3.855167 1.788670 0.000000 4.847640 3.428870 3.546198 2.195617 4.614599 2.809043 3.880143 1.107951 4.302147 4.269200 2.804456 2.173514 4.804381 4.030819 4.640759 5.066081 6.385414 5.229029 2.866421 4.970409 4.102923 5.028102 5.361794 5.301095 2.826849 2.924103 4.086390 4.939963 0.000000 5.360567 2.757389 2.957531 2.182905 4.385859 3.542468 3.375093 1.106405 3.093788 4.638439 2.609769 2.155460 3.689706 3.283860 4.079425 4.401934 5.887394 4.979237 3.275325 4.309800 4.313538 4.763910 5.121823 4.893576 3.944921 3.799924 4.050687 4.215917 1.777535 0.000000 7.623663 3.455625 2.182233 3.544454 2.875411 4.593135 2.730720 4.238026 1.108783 4.325653 3.973187 4.473881 2.176448 3.491335 4.410377 5.405702 6.760870 6.756213 5.392924 4.690608 6.227497 5.945697 3.097960 2.811642 5.545918 4.956593 3.687725 2.385765 5.294165 4.069519 0.000000 6.686980 2.728126 2.167016 2.834165 3.544269 4.265826 2.726831 2.973409 1.106556 4.591517 3.196902 3.401457 2.186305 2.939560 3.927438 4.579230 6.075543 5.771881 4.494857 4.138154 5.352238 5.218121 4.076790 3.730896 5.067031 4.623846 3.800205 2.933476 4.008343 2.486130 1.775546 0.000000 6.817600 5.029034 3.345521 3.413256 2.233729 2.217003 3.828049 4.678143 4.713077 1.104871 4.189641 4.979041 5.095536 4.946284 5.978851 7.354981 8.476147 7.995365 4.785942 6.031036 5.903227 6.463863 2.398750 2.905549 2.752435 2.432348 3.219580 4.373239 5.010603 5.540312 5.079059 5.498435 0.000000 5.364618 5.402315 3.194789 2.939979 2.203341 2.187331 4.312794 4.431033 4.219119 1.105165 3.024601 5.246712 4.073221 3.619540 6.640399 7.885174 9.194325 8.597165 3.516399 4.477642 4.402018 4.832933 2.998073 2.336474 2.418728 3.070902 4.128492 4.914816 4.701708 5.080159 4.791915 5.052823 1.779521 0.000000 7.280778 2.113490 3.997045 3.544039 5.346695 4.256321 3.376340 2.168852 4.577232 5.506223 4.654788 1.103356 5.679266 5.531673 2.668261 2.652589 3.894164 2.735477 5.204265 6.682803 6.420894 7.090342 5.694933 6.190055 4.743569 3.827830 3.689726 4.204895 2.519548 2.429551 5.229438 3.950973 6.057723 6.285204 0.000000 7.151606 2.153821 3.411278 2.953705 4.365626 3.022181 2.700920 2.202612 4.536881 4.236682 4.372293 1.123750 5.646097 5.457138 2.807434 3.549936 4.630105 3.684739 4.920313 6.718415 6.296725 7.098403 4.605829 5.369608 3.579484 2.276991 2.478851 3.692452 2.493692 3.095544 5.149646 4.328770 4.568010 5.133286 1.790069 0.000000 6.203251 5.191200 2.953165 3.650783 2.921540 4.532603 4.321721 4.828069 2.181102 3.953653 3.181486 5.697067 1.110269 2.157477 6.443802 7.443762 8.894408 8.620344 4.401330 2.934725 4.824001 4.235064 3.647750 2.127668 5.169596 5.346581 5.012611 4.370049 5.607306 4.674140 2.425149 3.086708 4.875552 3.815847 6.537825 6.274929 0.000000 6.197740 5.097731 3.515129 4.003520 4.170280 5.305063 4.702174 4.676996 2.178975 5.185732 3.394616 5.585184 1.107540 2.162059 6.330661 7.007994 8.492043 8.191608 4.551832 2.700792 4.825827 4.074993 4.899557 3.676640 5.894023 6.050324 5.634048 4.773660 5.473602 4.127157 2.574719 2.445308 6.199137 5.153218 6.183576 6.416326 1.766062 0.000000 9.510872 2.167948 4.293014 4.756365 5.179937 4.986489 2.803608 4.223174 5.078413 5.646264 6.234129 2.767968 6.551088 6.939607 1.124466 2.165940 2.780839 2.760049 7.138893 8.317789 8.482355 9.020588 4.904482 6.150671 5.837225 4.198513 2.672899 3.045164 4.891512 4.718497 5.164378 4.817056 5.778771 6.700323 3.013602 2.626006 7.074289 7.167273 0.000000 9.775076 2.096758 4.002650 4.914778 4.984527 5.522899 2.588612 4.570452 4.282720 5.908573 6.215305 3.405927 5.820742 6.558485 1.108289 2.154072 3.005897 3.502190 7.358298 7.920465 8.587765 8.848987 4.656278 5.741529 6.510415 5.020005 3.027130 2.250539 5.499444 4.738687 4.072295 3.974581 6.202354 6.891202 3.697071 3.758915 6.317986 6.252159 1.790811 0.000000 9.502176 2.754260 5.074653 5.425680 6.486684 6.408272 4.096689 4.411782 5.003534 7.242169 6.449358 3.363893 6.335953 6.800996 2.202139 1.096298 2.252351 2.253126 7.364214 7.964480 8.447708 8.730216 6.541994 7.169077 7.167835 6.016648 4.754191 4.216252 5.143425 4.149570 5.148760 4.157066 7.779633 8.089464 2.883997 4.117016 7.171232 6.496677 3.109711 2.593823 0.000000 11.818051 4.754369 7.234719 7.634746 8.470149 8.334275 5.954913 6.602540 7.350383 9.154535 8.822063 5.270142 8.771231 9.277610 3.534189 2.270637 1.093657 2.271218 9.678148 10.483585 10.835770 11.219234 8.292748 9.257610 9.085435 7.694407 6.294438 5.921126 7.185400 6.533369 7.331290 6.612908 9.473811 10.118227 4.680060 5.622785 9.520274 8.964135 3.826734 3.731902 2.549711 0.000000 11.635912 4.241485 6.646194 7.113971 7.651721 7.505908 5.181930 6.284541 7.092947 8.223264 8.491680 4.788864 8.596101 9.089889 2.808298 2.262810 1.095423 2.263285 9.364654 10.409092 10.645939 11.136731 7.321170 8.547364 8.294120 6.713972 5.227255 5.152954 6.868080 6.511703 7.039847 6.583705 8.355011 9.265962 4.471960 4.815333 9.209354 8.995787 2.586972 3.023667 3.147383 1.837397 0.000000 9.821505 3.617401 5.999087 5.885909 7.127084 6.194967 4.807393 4.740598 6.684369 7.299243 7.199660 3.302555 8.015073 8.079920 2.855111 2.264568 2.261932 1.095302 7.758540 9.307413 9.032687 9.755008 7.107859 8.101445 6.727602 5.388347 4.761420 5.314374 4.984230 5.098068 7.029770 6.110708 7.523843 8.256214 2.688355 3.179986 8.763196 8.518230 2.546315 3.806135 3.146898 3.155542 2.551321 0.000000 10.020969 4.205809 6.643913 6.498156 7.999513 7.168386 5.633455 5.142514 6.957642 8.330670 7.577711 3.957544 8.201453 8.284688 3.575812 2.275269 2.269808 1.094108 8.121484 9.383502 9.242583 9.838632 8.108078 8.848407 7.671071 6.561913 5.913977 6.068150 5.396318 5.113781 7.326215 6.141760 8.746811 9.197750 3.004504 4.294744 9.089850 8.484352 3.802662 4.399713 2.551681 2.576753 3.154842 1.840171 0.000000 2.719719 5.364908 4.252765 2.726311 4.693148 2.819085 5.239080 3.024068 4.963793 3.881710 2.182371 4.391018 4.754524 3.442060 6.734430 7.386563 8.753546 7.659987 1.098774 3.889976 2.168920 3.436925 5.682747 5.042848 2.140692 3.573975 5.340048 6.235512 2.451464 3.452775 6.022530 5.074902 4.696587 3.707748 4.947266 4.508954 5.289868 5.507042 6.943351 7.428877 7.412295 9.572679 9.164128 7.357900 7.845908 0.000000 4.564814 6.856057 4.979996 4.778209 5.298880 5.813692 6.442759 5.562007 4.183591 5.723088 3.438563 6.882705 2.709122 2.172026 8.257253 8.910254 10.441689 9.866939 3.888689 1.097384 3.413995 2.161744 6.270209 4.668431 5.971064 6.807279 7.167694 6.785464 5.951548 5.087279 4.842023 4.486940 6.778257 5.230201 7.467944 7.588404 2.939555 2.501331 8.974586 8.384413 8.439109 10.974061 10.982973 10.059596 10.044605 4.987326 0.000000 2.607193 8.047239 6.324243 5.501389 6.605549 6.223853 7.778583 6.091375 5.989740 6.439364 3.956668 7.610034 4.727629 3.473909 9.516746 10.075030 11.594742 10.726797 3.434318 2.192128 2.171375 1.093729 7.693708 6.177471 5.921995 7.257696 8.307186 8.396804 6.016685 5.751696 6.875233 6.174852 7.440460 5.754531 8.092755 8.161809 5.035240 4.794224 10.096904 9.892270 9.685597 12.189545 12.174064 10.769786 10.776416 4.331061 2.518475 0.000000 0.989366 7.610225 6.405698 4.966009 6.721985 5.066439 7.528978 5.188471 6.841656 5.865043 3.950747 6.606484 6.222332 4.710545 8.991262 9.504606 10.872629 9.689671 2.536635 4.404166 1.987663 3.244385 7.771260 6.822321 4.237160 5.858304 7.678257 8.479896 4.505129 5.331952 7.910616 6.925034 6.635405 5.355956 6.993596 6.771229 6.686466 6.753876 9.247820 9.690580 9.414949 11.621899 11.366388 9.421364 9.710893 2.353820 5.364579 3.578061 0.000000 C20H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:10,17,18,20,22,13,5,6,9,8,12,19,15,7,16,14,21,11,3,4,2,1/E:(2,3)/CRV:4.3,5.3,12.3,16.3,17.3,18.3/rA:49ONCCCCCCCCC3CCC3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s4;s3;s5s6;s4;s2s8;s9;s11s13;s2;s15;s16;s16s17;s11;s14;s1s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s17;s17;s18;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5394088 0.1562798 0.1467396 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= 17391 NPrTT= 87279 LenC2= 15509 LenP2D= 49334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.22D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 269 269 269 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -906.621369019889 -906.738477289443 -0.117108269554 -907.003070923988 -0.264593634545 -907.009100906595 -0.006029982607 -907.024580466312 -0.015479559717 -907.025585105791 -0.001004639478 -907.025634301755 -0.000049195964 -907.025644620208 -0.000010318453 -907.026086343125 -0.000441722917 -907.026086331556 0.000000011568 -907.026086999450 -0.000000667893 -907.026087319084 -0.000000319635 -907.026087345045 -0.000000025961 -907.026087345706 -0.000000000662 -907.026087345891 -0.000000000185 -907.026087345923 -0.000000000032 -907.026087346 16 9.022635214742e+02 -5.851033175109e+03 2.170294009218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134220. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.07D+02 7.93D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 6.74D+01 1.77D+00. 147 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.31D-01 3.58D-02. 147 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 7.67D-05 6.00D-04. 70 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.01D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.27D-12 2.24D-07. 1 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 9.69D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.253 -15.275 196.730 -8.189 -17.088 186.076 395.465 -43.479 353.609 -23.647 -56.809 348.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6354.800S 2017-07-21T02:22:17.000+02:00 -18.78487 -13.98156 -9.95793 -9.91738 -9.90963 -9.90888 -9.90853 -9.90562 -9.90375 -9.90149 -9.89874 -9.89681 -9.89663 -9.89653 -9.89578 -9.89411 -9.88921 -9.88675 -9.88485 -9.88442 -9.88191 -9.87979 -0.96112 -0.83992 -0.78641 -0.77438 -0.75272 -0.71081 -0.69503 -0.67062 -0.66816 -0.63700 -0.62583 -0.60990 -0.56807 -0.56321 -0.54552 -0.53578 -0.53373 -0.51230 -0.50569 -0.49112 -0.48363 -0.44727 -0.44030 -0.43176 -0.42311 -0.41720 -0.41122 -0.40594 -0.40094 -0.39229 -0.38792 -0.37414 -0.36990 -0.36393 -0.35507 -0.34943 -0.34572 -0.33882 -0.32813 -0.32230 -0.32005 -0.31773 -0.31607 -0.30902 -0.30307 -0.29751 -0.29367 -0.28511 -0.27772 -0.26940 -0.26551 -0.26003 -0.25853 -0.24691 -0.24430 -0.24212 -0.21239 -0.18315 -0.16017 -0.03258 -0.01473 0.03655 0.06905 0.07631 0.08304 0.08536 0.08818 0.09581 0.09831 0.10181 0.10571 0.10778 0.11275 0.12186 0.12266 0.12504 0.12884 0.13201 0.14295 0.14353 0.14744 0.14966 0.15183 0.15729 0.16309 0.16904 0.17109 0.17435 0.17910 0.18695 0.18988 0.19406 0.19505 0.19670 0.20086 0.21008 0.21250 0.22454 0.22846 0.23586 0.23660 0.24126 0.24680 0.25004 0.25835 0.26131 0.26827 0.27277 0.27396 0.27884 0.28595 0.29241 0.29376 0.29708 0.30119 0.30998 0.31177 0.31376 0.32189 0.32861 0.33054 0.33880 0.34176 0.34726 0.35439 0.36697 0.37132 0.37461 0.37723 0.38279 0.38740 0.39719 0.40453 0.40689 0.41361 0.41844 0.42543 0.42799 0.43063 0.43392 0.44129 0.44528 0.44659 0.45070 0.45380 0.46119 0.47038 0.47382 0.48828 0.49121 0.49856 0.50352 0.51416 0.52698 0.53534 0.54602 0.55422 0.55813 0.57866 0.58967 0.61203 0.61814 0.63678 0.64369 0.65982 0.66118 0.66608 0.69302 0.70889 0.72055 0.73103 0.75608 0.77312 0.79709 0.80802 0.81584 0.83003 0.85609 0.86102 0.87538 0.88408 0.90284 0.91542 0.92273 0.93669 0.94426 0.95850 0.96736 0.98138 0.99505 1.00130 1.00401 1.01678 1.02973 1.03970 1.05091 1.05494 1.05901 1.07329 1.08061 1.10277 1.11623 1.11932 1.13008 1.13156 1.15489 1.17927 1.19307 1.19674 1.20738 1.21714 1.22585 1.23082 1.24374 1.25240 1.26103 1.27288 1.29703 1.33280 1.33919 1.35561 1.37896 1.40556 1.44589 1.48449 1.52714 1.54217 1.56697 1.64970 1.73195 22.34188 22.46701 22.52589 22.57015 22.57432 22.59470 22.60494 22.62131 22.62198 22.65438 22.65972 22.66944 22.68902 22.71083 22.71763 22.72455 22.73990 22.75334 22.79797 22.81905 31.57638 41.52769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438152 -0.058075 0.353214 0.174014 -0.529352 -0.562955 -0.534802 -0.502633 -0.512254 -0.446241 0.381114 -0.392938 -0.606729 0.285695 -0.350501 -0.161191 -0.511571 -0.496682 -0.594207 -0.380997 0.255731 -0.392305 0.205986 0.229949 0.215225 0.218728 0.196827 0.209961 0.195737 0.229216 0.193335 0.240413 0.208064 0.229904 0.241033 0.167215 0.216332 0.223264 0.160736 0.212667 0.252399 0.240456 0.219227 0.225017 0.236894 0.220474 0.234176 0.249267 0.349313 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 N C C C C C C C C C C C C C C C C C C C C -0.088839 -0.058075 0.353214 0.174014 -0.093416 -0.129002 -0.128013 -0.077680 -0.078506 -0.008274 0.381114 0.015310 -0.167133 0.285695 0.022902 0.091208 -0.051888 -0.034771 -0.373732 -0.146821 0.255731 -0.143038 0.00000 -8.59450108e-01 1.19329734e-01 5.27878461e-01 2.63253433e+02 -1.52751937e+01 1.96729752e+02 -8.18923231e+00 -1.70881224e+01 1.86076070e+02 -17.1338 -5.1353 -0.0011 -0.0009 -0.0005 7.4221 34.9086 45.5228 63.4663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8463 45.4309 63.4302 75.6452 95.8513 102.5683 131.3036 160.7184 193.9304 215.4429 223.8771 246.8449 252.7973 268.0440 281.6734 325.9442 335.1910 344.8467 351.0697 367.2623 387.4558 396.6072 418.9330 450.2416 454.5411 483.4444 488.1180 526.1385 558.0811 582.5056 599.2395 616.6061 657.9703 674.9555 705.5624 740.4573 756.2352 765.4716 785.3260 791.5138 815.0178 818.5120 821.9152 837.3082 853.3220 857.4293 878.8103 887.6146 905.5630 910.2572 929.6882 945.0414 951.2557 964.0824 979.0906 985.0277 1019.3855 1029.4100 1034.2562 1035.7520 1045.7053 1062.4433 1066.2921 1083.4336 1094.8508 1106.0721 1116.1077 1122.4441 1130.4873 1134.0419 1145.6918 1148.3007 1164.6296 1166.1958 1184.9439 1195.7912 1202.7222 1205.0790 1207.7056 1216.5146 1223.1756 1239.4252 1244.8089 1248.4617 1259.7511 1274.1486 1283.4258 1295.3546 1301.7639 1308.9634 1321.3770 1323.6582 1329.7329 1342.4012 1350.1084 1356.7082 1369.2354 1382.3589 1400.7939 1418.6535 1438.5517 1451.4967 1456.1346 1461.6098 1467.0208 1471.3095 1473.1100 1474.9576 1478.3132 1488.5373 1494.1863 1500.6134 1600.9037 1614.9180 2804.3096 2810.4216 2827.6444 2954.1183 2977.5922 2984.0611 2990.4229 2996.7776 2999.4487 3002.5994 3008.2925 3010.3101 3038.8103 3042.0797 3043.5498 3052.7295 3056.1470 3073.1974 3085.1915 3094.9724 3099.1292 3116.9868 3120.5829 3170.1109 3183.5027 3202.9892 3578.7218 4.2751 3.9291 2.6047 3.0016 2.9991 2.8605 3.1436 3.3010 4.0495 2.7597 3.0510 2.8142 3.2534 2.7402 2.6110 2.9245 2.5482 1.1288 2.8653 2.1610 2.2701 3.0877 2.6726 3.3097 2.9896 4.0743 3.4766 3.5865 3.3035 2.5891 3.0640 4.1813 2.5443 4.9499 3.4545 3.0684 2.3211 1.3660 1.6880 1.4951 2.3958 1.4722 1.5085 2.1978 1.6304 2.3329 1.9828 2.0978 2.0100 2.6974 2.0856 2.0791 1.5860 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