Gaussian 09 GINC-KIMIK2034 CBGUSER 000217318 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.25099999999975 0 1 AuxInfo=1/0/N:12,26,27,22,24,23,25,18,20,19,21,7,8,9,10,15,16,17,5,6,11,13,14,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,22.3,26.1/rA:54OO1ONCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s15;s18;s19;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9210.inp" -scrdir="/scratch/" chk=000217318.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217318 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 16 16 16 14 12 12 12 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 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 13 13 15 48 5 6 12 7 9 28 8 10 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 14 15 16 17 42 43 18 20 19 21 22 44 23 45 24 46 25 47 26 49 27 50 26 51 27 52 53 54 1.4819 1.3747 1.2068 1.4234 0.9936 1.508 1.5074 1.4882 1.5581 1.5446 1.1091 1.558 1.5462 1.1093 1.5431 1.1005 1.1008 1.101 1.1 1.5336 1.1102 1.1053 1.5336 1.1033 1.1121 1.1109 1.1023 1.1023 1.0996 1.5381 1.5587 1.5278 1.5249 1.1065 1.1075 1.4023 1.4037 1.4077 1.3992 1.3981 1.0897 1.3945 1.0931 1.3967 1.0911 1.3996 1.0953 1.3976 1.0892 1.4001 1.0886 1.3986 1.0892 1.3962 1.0887 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 11 15 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 30 6 6 6 7 7 32 5 5 5 11 11 34 6 6 6 11 11 36 1 1 1 9 9 10 4 4 4 39 39 40 1 1 2 13 13 13 15 15 16 3 3 3 14 14 42 14 14 18 14 14 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 48 6 12 12 7 9 28 9 28 28 8 10 29 10 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 9 10 38 10 38 38 39 40 41 40 41 41 2 14 14 15 16 17 16 17 17 14 42 43 42 43 43 18 20 20 19 21 21 22 44 44 23 45 45 24 46 46 25 47 47 26 49 49 27 50 50 26 51 51 27 52 52 24 53 53 25 54 54 118.5699 110.4568 101.4679 113.2596 113.214 105.8335 105.4175 111.6922 111.2926 112.0809 110.2569 105.8598 105.4886 111.7105 111.3247 112.1046 110.097 104.7211 111.8204 110.7908 111.9906 111.3589 106.2703 104.7059 110.7347 111.9474 111.3236 111.9755 106.2644 110.8337 109.0068 110.8152 109.2631 110.2388 106.5712 110.6885 110.7007 108.7862 110.7533 109.279 106.5159 107.6325 102.6966 107.0309 114.3344 111.8344 112.5089 108.7216 108.7588 115.2125 106.9916 108.4187 108.4372 121.0969 110.3565 128.5464 111.4797 109.8825 105.1192 104.6782 114.3768 111.3856 113.5717 109.1177 103.2716 109.9581 110.5839 110.1455 121.038 119.4222 119.465 118.3399 122.3246 119.3337 120.1099 120.7812 119.1063 120.3522 119.6172 120.0253 120.1964 120.0922 119.7096 120.1176 120.6133 119.2599 120.2968 119.6862 120.017 120.0984 119.8595 120.0418 120.2205 119.7715 120.008 120.3822 119.5321 120.0853 119.708 120.1602 120.1318 119.7046 120.0613 120.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 48 48 48 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 28 28 28 4 4 4 7 7 7 28 28 28 4 4 4 10 10 10 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 1 1 1 2 2 2 13 13 13 16 16 16 17 17 17 13 13 15 15 17 17 13 13 15 15 16 16 14 14 20 20 14 14 18 18 14 14 21 21 14 14 19 19 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 52 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 9 10 38 2 14 14 42 43 7 9 28 7 9 28 8 10 29 8 10 29 39 40 41 39 40 41 8 30 31 8 30 31 8 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 11 36 37 11 36 37 11 36 37 6 32 33 6 32 33 6 32 33 1 10 38 1 10 38 1 10 38 1 9 38 1 9 38 1 9 38 15 16 17 15 16 17 3 42 43 3 42 43 3 42 43 18 20 18 20 18 20 19 21 19 21 19 21 22 44 22 44 24 46 24 46 23 45 23 45 25 47 25 47 26 49 26 49 27 50 27 50 26 51 26 51 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23 54 -81.3563 157.6582 39.0097 1.9934 -177.8674 -63.5122 59.5383 176.6848 40.142 -77.8762 162.3731 -81.5246 160.4572 40.7065 -40.1576 77.9428 -162.4456 81.5408 -160.3589 -40.7472 -64.5349 179.2995 57.356 -179.3583 64.4762 -57.4673 -24.9421 -146.4246 95.2272 89.0813 -32.4012 -150.7494 -146.9242 91.5932 -26.755 59.7348 -60.5582 -177.5375 -54.5481 -174.8411 68.1796 -179.57 60.137 -56.8423 24.9719 -95.117 146.497 -89.1655 150.7457 32.3596 147.0078 26.919 -91.4671 -59.7555 177.0411 60.3268 54.613 -68.5904 174.6953 179.5715 56.3681 -60.3461 -0.0089 119.6861 -121.5155 121.3617 -118.9433 -0.1449 -119.7986 -0.1036 118.6948 -155.4775 -42.096 87.2369 -35.3372 78.0443 -152.6228 81.4611 -165.1574 -35.8245 158.3144 42.0402 -86.9552 -78.5126 165.2132 36.2178 38.5273 -77.7469 153.2577 -8.732 -124.3185 115.7232 171.4204 55.8339 -64.1245 62.292 -60.2961 177.8485 -178.9651 58.4468 -63.4086 -56.7886 -179.3766 58.768 28.8258 -154.3369 -90.9923 85.8449 144.8975 -38.2652 66.6303 -112.8786 -170.7641 9.727 -52.3259 128.1652 177.5505 -3.0345 0.7146 -179.8704 -177.5031 2.9962 -0.6156 179.8837 179.3994 -1.4365 -1.0766 178.0875 -179.3225 1.7861 1.1733 -177.7181 -0.4197 179.527 -179.8445 0.1023 0.2388 -179.9767 -178.9219 0.8626 0.2197 -179.7138 179.7223 -0.2112 -0.4391 179.8071 178.4673 -1.2865 0.019 179.9688 -179.9275 0.0222 0.5055 -179.8326 -179.2786 0.3834 0.0809 -179.8689 -179.9858 0.0645 -0.4072 179.9314 179.3453 -0.3161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 19815 LenP2D= 60864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.71D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00337 0.00388 0.00468 0.00524 0.00603 0.00867 0.00961 0.01086 0.01453 0.01517 0.01657 0.01931 0.02044 0.02060 0.02083 0.02093 0.02099 0.02105 0.02108 0.02112 0.02114 0.02117 0.02119 0.02122 0.02126 0.02134 0.02160 0.02169 0.02212 0.02435 0.02661 0.02914 0.03550 0.04135 0.04179 0.04481 0.04527 0.04704 0.04876 0.05042 0.05061 0.05239 0.05311 0.05461 0.05596 0.05695 0.05895 0.06071 0.06632 0.06710 0.06856 0.06869 0.07163 0.07428 0.07555 0.07654 0.07771 0.08045 0.08361 0.08686 0.08745 0.09278 0.09830 0.11362 0.11864 0.13903 0.15065 0.15355 0.15837 0.15921 0.15968 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16008 0.16027 0.16047 0.16072 0.16373 0.17383 0.17644 0.18598 0.19247 0.21085 0.21996 0.22002 0.22023 0.22248 0.23046 0.23635 0.23646 0.24616 0.24896 0.25260 0.25778 0.26294 0.26477 0.26875 0.27309 0.27727 0.27870 0.29184 0.29663 0.29694 0.30366 0.30915 0.32394 0.32540 0.32617 0.32670 0.32715 0.32884 0.32950 0.33142 0.33304 0.33422 0.33433 0.33508 0.33574 0.33594 0.33634 0.33668 0.33702 0.33882 0.34339 0.34477 0.34725 0.34875 0.34909 0.34911 0.34958 0.34971 0.35010 0.35038 0.38168 0.40881 0.41468 0.41729 0.41841 0.42913 0.45045 0.45382 0.45585 0.45820 0.45834 0.46034 0.46262 0.46559 0.48740 0.49920 0.77017 0.95171 RFO step: Lambda=-6.80500328D-09. 1 2 0.00080045 0.00000021 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.84814 2.65469 2.36120 2.75318 1.88162 2.83320 2.83144 2.80006 2.97609 2.93318 2.08549 2.97656 2.93334 2.08529 2.96227 2.08691 2.08674 2.08656 2.08749 2.91317 2.08806 2.08825 2.90657 2.08916 2.08834 2.08822 2.08704 2.08709 2.11003 2.93140 2.97807 2.92561 2.93804 2.09865 2.08550 2.68059 2.67951 2.68592 2.67810 2.66837 2.06967 2.66469 2.07137 2.66836 2.06988 2.67374 2.06582 2.67079 2.07091 2.67431 2.07095 2.67075 2.07083 2.66922 2.07128 2.07071 2.07112 2.04928 1.86017 1.76880 1.98947 1.98849 1.83446 1.87320 1.92115 1.95575 1.96505 1.91070 1.83484 1.87362 1.92219 1.95610 1.96475 1.90897 1.81134 1.95026 1.92899 1.96462 1.93765 1.87207 1.81184 1.92881 1.95176 1.93809 1.96412 1.87041 1.91465 1.88810 1.93389 1.90879 1.91736 1.90062 1.91410 1.93520 1.88504 1.92080 1.91545 1.89274 1.92201 1.86353 1.84984 1.96713 1.91768 1.93930 1.90328 1.90312 2.00579 1.87946 1.88410 1.88423 2.12887 1.94851 2.20389 1.95324 1.93186 1.82601 1.81981 1.98856 1.94741 2.04240 1.93296 1.84134 1.87712 1.88139 1.88240 2.11641 2.09198 2.06785 2.06811 2.13982 2.07510 2.10778 2.09658 2.07854 2.10743 2.08286 2.09288 2.10906 2.08686 2.08722 2.09825 2.08968 2.09484 2.09989 2.08875 2.09454 2.09698 2.08896 2.09723 2.09889 2.08821 2.09609 2.10506 2.08377 2.09433 2.08278 2.09982 2.10058 2.08348 2.09946 2.10024 -1.51667 2.62548 0.55663 0.05960 -3.01938 -0.87960 1.27981 -2.97107 0.76830 -1.31649 2.88858 -1.37547 2.82292 0.74481 -0.76710 1.31850 -2.88782 1.37734 -2.82025 -0.74338 -1.10560 3.12973 1.01205 -3.12427 1.11106 -1.00662 -0.47164 -2.59300 1.60686 1.55721 -0.56415 -2.64748 -2.56299 1.59884 -0.48450 1.07570 -1.00525 -3.08749 -0.92960 -3.01055 1.19039 -3.12267 1.07957 -1.00268 0.46907 -1.61013 2.59095 -1.56068 2.64330 0.56119 2.56177 0.48257 -1.59954 -1.07957 3.07882 1.00730 0.92664 -1.19816 3.01350 3.11827 0.99347 -1.07805 0.00171 2.07455 -2.11190 2.11344 -2.09691 -0.00016 -2.07084 0.00200 2.09874 -2.88930 -0.81044 1.36262 -0.82111 1.25775 -2.85238 1.26400 -2.94032 -0.76727 2.92391 0.81135 -1.34980 -1.22588 2.94475 0.78360 0.85577 -1.25678 2.86526 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0.00059 0.00060 -0.00011 -0.00013 -0.00010 -0.00010 -0.00009 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 -0.00005 0.00008 0.00006 0.00007 0.00011 0.00010 0.00010 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00005 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00006 0.00004 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 0.00007 0.00002 0.00006 0.00010 0.00005 0.00009 0.00007 0.00001 0.00005 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00006 0.00029 0.00034 0.00033 0.00027 0.00032 0.00031 0.00007 0.00009 0.00008 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00046 -0.00038 -0.00042 -0.00034 -0.00044 -0.00036 0.00025 0.00020 0.00028 0.00023 0.00029 0.00025 0.00004 0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00000 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 2.84814 2.65467 2.36120 2.75320 1.88162 2.83322 2.83149 2.80006 2.97606 2.93316 2.08549 2.97652 2.93333 2.08529 2.96226 2.08691 2.08674 2.08656 2.08749 2.91317 2.08806 2.08826 2.90660 2.08917 2.08834 2.08823 2.08704 2.08709 2.11003 2.93141 2.97806 2.92560 2.93806 2.09864 2.08551 2.68057 2.67953 2.68592 2.67810 2.66838 2.06967 2.66469 2.07137 2.66835 2.06988 2.67374 2.06581 2.67078 2.07091 2.67431 2.07095 2.67076 2.07083 2.66921 2.07127 2.07071 2.07112 2.04927 1.86017 1.76879 1.98945 1.98848 1.83445 1.87321 1.92113 1.95577 1.96506 1.91069 1.83483 1.87361 1.92217 1.95610 1.96478 1.90899 1.81135 1.95026 1.92900 1.96462 1.93765 1.87204 1.81185 1.92884 1.95175 1.93809 1.96412 1.87038 1.91465 1.88812 1.93390 1.90879 1.91736 1.90060 1.91414 1.93521 1.88505 1.92079 1.91541 1.89274 1.92205 1.86347 1.84983 1.96713 1.91768 1.93933 1.90328 1.90312 2.00579 1.87948 1.88409 1.88422 2.12887 1.94853 2.20387 1.95324 1.93180 1.82605 1.81981 1.98858 1.94744 2.04239 1.93293 1.84136 1.87715 1.88137 1.88241 2.11643 2.09196 2.06785 2.06812 2.13982 2.07510 2.10777 2.09658 2.07854 2.10744 2.08285 2.09288 2.10906 2.08685 2.08723 2.09826 2.08968 2.09484 2.09990 2.08874 2.09455 2.09698 2.08897 2.09723 2.09888 2.08822 2.09608 2.10506 2.08377 2.09433 2.08278 2.09982 2.10058 2.08348 2.09946 2.10024 -1.51609 2.62607 0.55723 0.05950 -3.01951 -0.87970 1.27971 -2.97116 0.76830 -1.31652 2.88857 -1.37544 2.82294 0.74484 -0.76712 1.31847 -2.88784 1.37729 -2.82031 -0.74343 -1.10552 3.12980 1.01212 -3.12416 1.11116 -1.00652 -0.47163 -2.59300 1.60688 1.55724 -0.56413 -2.64744 -2.56296 1.59886 -0.48445 1.07572 -1.00524 -3.08747 -0.92959 -3.01055 1.19040 -3.12266 1.07956 -1.00267 0.46910 -1.61012 2.59098 -1.56063 2.64333 0.56124 2.56177 0.48255 -1.59954 -1.07953 3.07884 1.00731 0.92665 -1.19817 3.01349 3.11833 0.99351 -1.07802 0.00168 2.07455 -2.11192 2.11343 -2.09689 -0.00017 -2.07089 0.00199 2.09870 -2.88922 -0.81041 1.36268 -0.82101 1.25780 -2.85229 1.26407 -2.94031 -0.76722 2.92389 0.81133 -1.34985 -1.22587 2.94475 0.78358 0.85575 -1.25682 2.86520 -0.58462 -2.60635 1.57686 2.62283 0.60110 -1.49887 1.09308 -1.09449 -3.12004 -3.10134 0.99428 -1.03127 -0.97418 3.12144 1.09588 0.64745 -2.62238 -1.45574 1.55761 2.67335 -0.59648 1.07622 -2.08431 -3.06833 0.05433 -1.01329 2.10937 3.03280 -0.13479 0.01772 3.13331 -3.03096 0.12115 -0.01406 3.13805 3.11809 -0.01847 -0.00528 3.14134 -3.11106 0.06121 0.01153 -3.09939 -0.01129 3.12917 -3.12715 0.01331 -0.00284 -3.13974 3.13370 -0.00320 0.00392 -3.13722 3.13499 -0.00614 -0.00980 3.13921 3.10103 -0.03315 0.00080 3.14085 -3.13966 0.00039 0.00471 -3.13839 3.14159 -0.00151 0.00286 -3.13719 -3.13919 0.00394 0.00158 -3.13851 3.13571 -0.00438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003596 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.797104e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 13 13 15 48 5 6 12 7 9 28 8 10 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 14 15 16 17 42 43 18 20 19 21 22 44 23 45 24 46 25 47 26 49 27 50 26 51 27 52 53 54 1.5072 1.4048 1.2495 1.4569 0.9957 1.4993 1.4983 1.4817 1.5749 1.5522 1.1036 1.5751 1.5523 1.1035 1.5676 1.1043 1.1043 1.1042 1.1046 1.5416 1.105 1.1051 1.5381 1.1055 1.1051 1.105 1.1044 1.1044 1.1166 1.5512 1.5759 1.5482 1.5547 1.1106 1.1036 1.4185 1.4179 1.4213 1.4172 1.412 1.0952 1.4101 1.0961 1.412 1.0953 1.4149 1.0932 1.4133 1.0959 1.4152 1.0959 1.4133 1.0958 1.4125 1.0961 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 11 15 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 30 6 6 6 7 7 32 5 5 5 11 11 34 6 6 6 11 11 36 1 1 1 9 9 10 4 4 4 39 39 40 1 1 2 13 13 13 15 15 16 3 3 3 14 14 42 14 14 18 14 14 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 48 6 12 12 7 9 28 9 28 28 8 10 29 10 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 9 10 38 10 38 38 39 40 41 40 41 41 2 14 14 15 16 17 16 17 17 14 42 43 42 43 43 18 20 20 19 21 21 22 44 44 23 45 45 24 46 46 25 47 47 26 49 49 27 50 50 26 51 51 27 52 52 24 53 53 25 54 54 117.4153 106.5798 101.345 113.988 113.9322 105.1065 107.3263 110.0737 112.0562 112.5893 109.475 105.1288 107.3506 110.1334 112.0761 112.5721 109.3761 103.7819 111.7414 110.523 112.5642 111.0194 107.2614 103.8107 110.5129 111.8278 111.0442 112.5355 107.1664 109.7016 108.1799 110.8035 109.3657 109.8567 108.8976 109.67 110.8788 108.0048 110.0538 109.7474 108.4462 110.1229 106.7723 105.9878 112.7085 109.8751 111.1136 109.0499 109.0405 114.9233 107.6854 107.9512 107.9583 121.9754 111.6412 126.2735 111.9126 110.6875 104.6227 104.2676 113.9363 111.5787 117.0207 110.7505 105.501 107.551 107.7958 107.8534 121.2611 119.8618 118.479 118.494 122.6027 118.8947 120.7667 120.1253 119.0916 120.747 119.3392 119.9132 120.8404 119.568 119.5888 120.2211 119.73 120.0255 120.315 119.6765 120.0085 120.1479 119.6889 120.1626 120.2573 119.6459 120.0968 120.6112 119.3911 119.9963 119.3348 120.3107 120.3544 119.3747 120.2902 120.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 48 48 48 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 28 28 28 4 4 4 7 7 7 28 28 28 4 4 4 10 10 10 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 1 1 1 2 2 2 13 13 13 16 16 16 17 17 17 13 13 15 15 17 17 13 13 15 15 16 16 14 14 20 20 14 14 18 18 14 14 21 21 14 14 19 19 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 9 10 38 2 14 14 42 43 7 9 28 7 9 28 8 10 29 8 10 29 39 40 41 39 40 41 8 30 31 8 30 31 8 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 11 36 37 11 36 37 11 36 37 6 32 33 6 32 33 6 32 33 1 10 38 1 10 38 1 10 38 1 9 38 1 9 38 1 9 38 15 16 17 15 16 17 3 42 43 3 42 43 3 42 43 18 20 18 20 18 20 19 21 19 21 19 21 22 44 22 44 24 46 24 46 23 45 23 45 25 47 25 47 26 49 26 49 27 50 27 50 26 51 26 51 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23 -86.8987 150.4288 31.8926 3.4149 -172.9978 -50.3974 73.3275 -170.2297 44.0201 -75.4296 165.5034 -78.8087 161.7416 42.6746 -43.9516 75.5443 -165.4598 78.9156 -161.5885 -42.5927 -63.3463 179.3206 57.986 -179.0076 63.6592 -57.6753 -27.0229 -148.5678 92.0661 89.2216 -32.3233 -151.6894 -146.8485 91.6065 -27.7595 61.6331 -57.5967 -176.9003 -53.262 -172.4918 68.2045 -178.9156 61.8545 -57.4491 26.8759 -92.2536 148.4504 -89.4205 151.45 32.1539 146.7787 27.6493 -91.6468 -61.8545 176.4036 57.7141 53.0924 -68.6495 172.661 178.6637 56.9219 -61.7676 0.0978 118.8628 -121.0027 121.0912 -120.1439 -0.0094 -118.6503 0.1147 120.2492 -165.5446 -46.4347 78.0721 -47.046 72.0639 -163.4293 72.422 -168.468 -43.9612 167.5275 46.4871 -77.3376 -70.2377 168.7219 44.8973 49.0323 -72.0081 164.1672 -33.5132 -149.3526 90.3287 150.2616 34.4222 -85.8965 62.6252 -62.7147 -178.7694 -177.6925 56.9676 -59.0871 -55.8172 178.8429 62.7882 37.1228 -150.2294 -83.3838 89.264 153.1972 -34.155 61.6486 -119.4338 -175.8181 3.0995 -58.074 120.8437 173.7642 -7.7256 1.0175 179.5277 -173.659 6.9439 -0.8079 179.795 178.6538 -1.0581 -0.3047 179.9834 -178.2501 3.507 0.6634 -177.5795 -0.6473 179.2879 -179.1727 0.7625 -0.1626 -179.8928 179.5476 -0.1826 0.2257 -179.7482 179.6226 -0.3512 -0.5628 179.8632 177.6748 -1.8991 0.0445 179.9571 -179.8904 0.0221 0.2714 -179.8161 180.0003 -0.0872 0.1645 -179.7481 -179.8618 0.2257 0.0896 -179.8229 179.6609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:12,26,27,22,24,23,25,18,20,19,21,7,8,9,10,15,16,17,5,6,11,13,14,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,22.3,26.1/rA:54OO1ONCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s15;s18;s19;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3121963 0.1152376 0.0977342 -9.96622 -9.94010 -9.93260 -9.93244 -9.93171 -9.91438 -9.91168 -9.90695 -9.90134 -9.90123 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0.00269 -0.00450 0.00387 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00008 0.00000 -0.00007 0.00000 -0.00005 0.00000 -0.00014 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00027 -0.00025 -0.00029 0.00005 0.00004 0.00011 -0.00005 0.00023 -0.00002 0.01072 0.02666 0.02128 -0.02407 0.00733 0.00458 0.02244 -0.04578 0.01827 0.04891 0.01690 -0.02407 -0.00259 0.04287 -0.04038 -0.05416 -0.00550 0.05343 -0.03863 -0.03491 -0.00342 0.02746 0.04388 0.03778 -0.02859 -0.09818 0.11382 -0.03097 -0.01713 -0.00316 0.05453 -0.00744 0.02680 0.04804 0.00111 0.01562 0.00156 0.02426 0.04601 0.00521 0.03785 -0.01523 -0.06212 -0.00934 0.09217 0.01518 -0.04027 0.05285 -0.01785 -0.04287 0.10438 0.04624 -0.02291 0.02258 0.09288 -0.04472 0.00176 0.00609 -0.01967 0.01390 -0.01525 -0.01003 -0.00675 0.00899 0.01029 0.01073 -0.00033 -0.00253 -0.00003 -0.00214 -0.00049 0.00191 -0.00239 -0.00692 -0.00054 0.00429 -0.00450 0.00682 0.00909 -0.00426 -0.00750 -0.01416 0.00873 0.03885 0.01309 0.01077 0.02067 -0.00102 0.00248 -0.02010 -0.02401 0.00233 0.01033 0.02825 0.01922 -0.00912 0.00446 0.00692 -0.01036 -0.03432 -0.00867 0.02382 -0.01885 0.02118 0.00166 0.00212 0.00238 0.02760 0.00516 0.00662 -0.02302 -0.02481 -0.05922 0.02445 -0.02809 -0.11083 -0.07965 -0.02177 0.00629 0.02658 0.01698 -0.00032 0.03061 0.00642 -0.03498 -0.04334 0.04101 -0.01244 -0.04525 0.03471 -0.00814 0.04399 0.00738 0.05990 0.00879 0.00185 0.00320 0.00196 -0.00829 0.00528 -0.02025 -0.01112 0.01525 0.03874 -0.05335 -0.03269 -0.03431 0.06388 -0.03035 -0.01754 -0.03742 -0.00991 0.03695 -0.01293 0.03478 -0.05433 -0.01721 -0.03007 -0.00079 0.01384 0.02153 0.03280 0.01217 -0.01158 0.00699 -0.04591 -0.01117 0.03123 0.01686 -0.00177 -0.01255 -0.00939 0.03106 -0.00382 0.00744 -0.00875 0.05892 -0.01353 0.06083 -0.01147 0.00843 0.03521 -0.01455 0.01180 -0.00455 0.01660 -0.00287 -0.04089 0.07710 -0.04047 -0.00165 0.03237 -0.11407 0.01957 0.05783 0.03676 -0.03157 0.07481 -0.03238 0.03954 -0.00950 -0.02794 0.01327 0.01588 -0.00842 0.00445 0.00762 0.01596 0.06821 0.11254 0.00653 0.07679 0.03778 0.07575 0.05355 0.05556 0.05961 -0.01377 0.00013 0.03130 -0.01665 -0.04774 -0.08655 0.00275 -0.01079 0.01640 0.02115 0.01762 0.12553 -0.10824 -0.08476 -0.19539 0.04192 -0.10224 -0.09787 -0.00544 -0.21752 -0.09431 0.67460 0.68274 0.10015 -0.54758 -0.17810 -0.02378 -0.00107 -0.12517 0.07520 0.13487 -0.21619 -0.16960 -0.46179 -0.36509 -0.32878 0.07091 -0.04974 0.04671 -0.17123 0.07623 -0.05597 -0.13116 -0.60432 0.19901 -0.07924 0.01393 0.02022 0.00368 0.01486 0.01447 -0.00176 -0.00472 -0.00057 0.00056 0.00367 0.00016 0.00314 -0.00050 0.01135 -0.00232 -0.00065 0.00195 -0.00014 0.00036 -0.00019 0.00015 0.00040 -0.00039 0.00397 0.00781 0.01008 -0.00004 0.00004 0.00037 0.00059 0.00003 0.00008 -0.00008 -0.00001 -0.00012 0.00006 0.00044 0.00000 0.00120 -0.00008 0.00053 0.00000 -0.00085 0.00007 -0.00005 0.00022 -0.00018 0.00009 0.00021 -0.00001 -0.00003 -0.00002 0.00272 0.00161 0.00208 -0.00036 -0.00040 -0.00302 -0.00062 0.00094 0.00038 -0.00648 -0.00557 -0.00007 0.00024 -0.00054 -0.00021 -0.00345 0.00413 -0.00286 -0.00631 -0.00173 0.00390 -0.00057 -0.00470 0.00284 0.00330 -0.00239 -0.00216 0.00300 0.00524 0.00876 0.02375 0.02630 0.02068 -0.02102 -0.05763 0.06628 -0.01846 -0.01452 0.00110 0.02862 -0.00038 0.00828 0.01389 -0.01131 0.01610 -0.00549 0.01230 0.03615 0.00787 0.03626 -0.01525 -0.05743 -0.01323 0.09108 0.01490 -0.04293 0.05262 -0.01572 -0.04220 0.09819 0.04245 -0.02534 0.01806 0.08423 -0.04326 0.00135 0.00710 -0.02499 0.01441 -0.01554 -0.01757 -0.01121 0.01199 0.01840 0.01681 -0.00032 -0.00539 -0.00068 -0.01391 -0.00830 0.00903 -0.00675 -0.06782 0.01793 0.06679 -0.05701 0.08345 0.11373 -0.06670 -0.12382 -0.26987 0.15344 0.65829 0.21217 0.14276 0.23289 -0.04470 0.09288 -0.23800 -0.29205 0.01293 0.15698 0.32153 0.25255 -0.07030 0.08907 0.10216 0.03444 0.03338 -0.27365 0.33923 -0.00699 0.19213 -0.03116 0.04348 0.22255 0.24491 0.06454 -0.00895 -0.13302 -0.15735 -0.48002 0.12278 -0.22241 -0.78395 -0.52643 -0.05076 0.37931 0.16798 0.18796 0.18120 0.07911 0.02749 -0.09149 -0.33143 -0.27062 0.03837 0.03217 0.40128 0.32089 0.53625 -0.07069 0.52458 -0.15102 -0.09431 0.19246 0.15155 0.17536 -0.08676 0.61250 -0.24003 0.19864 0.35516 -1.21688 -0.56107 -0.75580 2.17796 0.05440 0.16427 -0.88139 -0.06045 0.43783 0.06173 0.59275 -0.52483 -0.09226 -0.47282 0.21543 0.25610 0.18776 0.39719 0.04981 -0.21709 0.25511 -0.34521 0.05244 -0.04033 0.24907 -0.24786 0.33925 -0.05779 0.16021 0.02959 0.29744 0.18428 0.53478 0.08294 0.26979 -0.26621 0.94492 0.82904 0.22001 0.30063 0.04248 1.20898 0.08998 -1.52039 2.37547 -0.27540 -1.20097 1.06323 -0.74236 0.28133 0.68575 0.48002 -0.36223 0.84557 -0.23471 0.14580 -0.09446 0.04392 -0.13331 0.11244 -0.00829 -0.05841 0.52457 0.24665 -0.15042 0.15254 0.20264 0.15476 -0.05689 -0.60854 -0.44974 -0.54263 -0.36177 -0.04546 -0.08003 -0.31033 0.11153 -0.11119 0.42627 0.08261 0.08140 0.08370 -0.03563 0.27166 0.03547 0.77369 -0.19948 0.09585 -0.01102 0.07808 0.27717 0.07314 0.65482 0.26524 -1.95236 -2.08022 -0.22671 1.58530 0.54157 0.07510 0.06297 0.36258 -0.27523 -0.13342 0.88689 0.62500 1.63306 1.34833 1.48039 -0.33298 0.48414 -0.09692 0.56371 -0.45671 -0.23722 0.34108 1.78067 -0.90475 0.28875 0.14126 -0.13753 0.04189 -0.07532 -0.08396 0.00991 0.04711 -0.01127 -0.00988 -0.04250 -0.00460 -0.02807 0.00420 -0.10821 0.02785 0.00037 -0.01280 -0.01029 0.01888 0.04052 -0.01814 -0.00910 0.00229 -0.06715 -0.05227 -0.01133 0.00076 0.00987 -0.00092 -0.00509 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 3.3495 0.4867 -0.8969 3.5015 -135.4783 -153.3897 -164.3471 5.1361 -0.0268 7.9503 15.5934 -2.3180 -13.2754 5.1361 -0.0268 7.9503 35.5428 19.3369 8.3469 -29.7510 34.0690 4.2471 -2.9290 8.3246 -13.3116 1.3899 -9907.1574 -3163.6571 -1845.4983 -571.4391 -223.7546 -601.6173 -375.3026 -246.4537 -437.8177 -2109.7225 -1985.2785 -738.8024 -91.9687 -36.6198 -213.1657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:12,26,27,22,24,23,25,18,20,19,21,7,8,9,10,15,16,17,5,6,11,13,14,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,22.3,26.1/rA:54OO1ONCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s15;s18;s19;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3068828 0.1111937 0.0950943 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= 311 311 311 311 311 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 19731 LenP2D= 60343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.43D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 313 313 313 313 313 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1171.01317657399 -1171.05342551664 -0.040248942658 -1171.33384055868 -0.280415042035 -1170.28093286325 1.052907695424 -1171.39073668935 -1.109803826099 -1171.49337394108 -0.102637251724 -1171.49519863703 -0.001824695954 -1171.49536989188 -0.000171254851 -1171.49540827990 -0.000038388013 -1171.49589312264 -0.000484842746 -1171.49590689068 -0.000013768039 -1171.49589817010 0.000008720583 -1171.49590881632 -0.000010646218 -1171.49590916239 -0.000000346077 -1171.49590916694 -0.000000004546 -1171.49590916732 -0.000000000384 -1171.49590916745 -0.000000000131 -1171.49590916750 -0.000000000042 -1171.49590917 18 1.166647846666e+03 -7.796097680341e+03 2.924587968047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31778516e+00 1.91479021e-01 -3.52848267e-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 50 51 52 53 54 8 8 8 7 6 6 6 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 0.004489070 -0.000778956 0.014863562 -0.002452042 0.025725375 -0.061943106 0.009428678 0.015233451 0.027512246 0.011217158 0.003255288 -0.001380341 -0.004099682 -0.004814339 0.003771840 -0.004171137 -0.005158737 0.003188656 0.003230884 0.000588694 -0.009074936 0.003643766 0.008018536 0.003889502 0.003029653 -0.006776958 -0.009109981 0.006039384 0.000921983 0.008119681 -0.002359308 0.000567034 0.003038511 -0.007113364 -0.007252538 0.003983665 -0.005788295 -0.024170107 0.043838783 0.001006182 -0.008105170 -0.001400760 -0.000865511 -0.002041175 0.000771926 0.001937963 0.008819255 -0.000826156 0.002458452 -0.002858546 -0.000294373 0.005340640 -0.000888611 -0.000341310 0.002943241 -0.002230097 -0.008531233 -0.005016472 0.001606290 0.004737374 0.000899585 -0.003037155 0.015216907 0.007246242 -0.005009829 -0.005356484 -0.003089447 0.003520527 -0.008023121 -0.009359718 -0.002860662 0.001531992 -0.003467048 0.003100702 0.007246309 -0.003185671 -0.008105211 -0.006014399 -0.007602691 0.008089903 0.000263910 -0.001439305 0.000660339 0.004743393 -0.000985184 -0.003836801 -0.003151238 -0.002273890 -0.000213997 -0.002113008 0.002670075 -0.000087634 -0.000417658 0.002522838 0.000414657 0.000442136 -0.002661803 0.001957774 0.001047126 0.002233435 0.003734484 0.002047878 -0.000412769 0.002154498 -0.000316086 -0.001506219 0.003216277 -0.001215510 0.002968993 0.001212174 -0.004506754 0.003083527 -0.002735822 0.000796231 0.000542259 -0.000946803 -0.001392405 0.000432026 0.000791605 0.001550494 0.005331261 0.007069175 -0.003907455 -0.003658424 -0.004645656 -0.004593202 0.000631628 -0.002359920 -0.007236529 0.003658566 0.001672978 -0.000220058 -0.000114031 -0.000929595 -0.000805736 -0.001291594 0.002127655 0.001292756 0.000150037 0.000054733 -0.002875805 -0.003528806 -0.004477690 -0.003605329 0.002745931 -0.002494030 -0.002858930 -0.001902845 0.001673189 -0.004229525 -0.004350720 -0.001338672 0.000258853 -0.001646313 0.001715662 0.004385174 -0.001643847 -0.003824602 -0.003033566 -0.003895341 0.004077073 0.000236088 0.061943106 0.008229483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1171.51209803903 -1171.51211432746 -0.000016288425 -1171.51211416240 0.000000165053 -1171.51211439009 -0.000000227685 -1171.51211439737 -0.000000007283 -1171.51211439997 -0.000000002598 -1171.51211440023 -0.000000000261 -1171.51211440023 0.000000000006 -1171.51211440027 -0.000000000045 -1171.51211440 9 1.165552353088e+03 -7.729194518038e+03 2.891739628430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816590 -18.768802 -18.741856 -13.990258 -10.036958 -9.965569 -9.945541 -9.944432 -9.932955 -9.932416 -9.919083 -9.918765 -9.914571 -9.904574 -9.904285 -9.904195 -9.903872 -9.903601 -9.903180 -9.902478 -9.901668 -9.901228 -9.899803 -9.899404 -9.899140 -9.898685 -9.897581 -1.015286 -0.939763 -0.914455 -0.859416 -0.790188 -0.770800 -0.743071 -0.728964 -0.695217 -0.691573 -0.674844 -0.670880 -0.669439 -0.647968 -0.625936 -0.596054 -0.589945 -0.570393 -0.549023 -0.541213 -0.537189 -0.524939 -0.521654 -0.505985 -0.485619 -0.471125 -0.461014 -0.458339 -0.449822 -0.428138 -0.423445 -0.416341 -0.410371 -0.404979 -0.403493 -0.399565 -0.394055 -0.391380 -0.387452 -0.376709 -0.374289 -0.371026 -0.368125 -0.363162 -0.359403 -0.356865 -0.350784 -0.349905 -0.344430 -0.333655 -0.324310 -0.318571 -0.316890 -0.310163 -0.306055 -0.299299 -0.298141 -0.295927 -0.294338 -0.292104 -0.282598 -0.278618 -0.263589 -0.259078 -0.238631 -0.229411 -0.222705 -0.220135 -0.215854 -0.203120 -0.171158 -0.063751 -0.040566 -0.038711 -0.029576 -0.027059 0.031744 0.063484 0.073910 0.081278 0.089587 0.090560 0.092590 0.095259 0.100120 0.102386 0.104582 0.110270 0.116799 0.119227 0.122881 0.127831 0.132117 0.133832 0.137919 0.139174 0.140656 0.143243 0.147816 0.150327 0.156742 0.160115 0.161978 0.165258 0.168708 0.170255 0.173497 0.175323 0.187375 0.189110 0.196472 0.197151 0.200790 0.204040 0.210572 0.214327 0.220176 0.223990 0.228760 0.230957 0.238465 0.244102 0.246842 0.256036 0.260745 0.265597 0.269344 0.272121 0.277502 0.278911 0.279569 0.288004 0.289737 0.293478 0.298394 0.305277 0.306282 0.312103 0.314629 0.326900 0.332944 0.335051 0.338317 0.339877 0.345139 0.345902 0.354237 0.360094 0.363973 0.368040 0.371409 0.373624 0.377037 0.384632 0.393659 0.396337 0.398924 0.404886 0.407813 0.414324 0.417378 0.423458 0.426240 0.427626 0.432650 0.434760 0.437118 0.440968 0.443078 0.447083 0.448785 0.461324 0.471224 0.477387 0.487031 0.490226 0.493446 0.496881 0.506094 0.514401 0.519733 0.536551 0.542821 0.551666 0.559169 0.572931 0.576502 0.588384 0.595810 0.599051 0.612648 0.618560 0.632571 0.638053 0.643036 0.653885 0.664124 0.672280 0.675861 0.693594 0.708723 0.714381 0.719324 0.727783 0.738133 0.756851 0.788873 0.824239 0.840447 0.845260 0.858382 0.860763 0.878661 0.886279 0.896498 0.899403 0.907088 0.919208 0.928493 0.938496 0.944009 0.950624 0.958609 0.967181 0.975360 0.987085 0.993418 1.002326 1.014084 1.023048 1.033000 1.043257 1.055194 1.055358 1.062066 1.072594 1.074608 1.091154 1.096252 1.106061 1.117814 1.134545 1.142360 1.149491 1.167597 1.191686 1.195369 1.206890 1.209504 1.214849 1.241643 1.244849 1.258620 1.275518 1.288160 1.294242 1.319654 1.356944 1.377541 1.403145 1.411735 1.455941 1.483322 1.514057 1.529535 1.536363 1.548471 1.707161 1.778963 1.833811 22.294124 22.395249 22.445125 22.484230 22.548974 22.561279 22.567174 22.573297 22.580742 22.586252 22.592298 22.599171 22.611793 22.662865 22.674671 22.679118 22.679336 22.688616 22.691728 22.699567 22.774509 22.786867 22.790469 31.548399 41.526857 41.537536 41.588694 29.115247 29.116034 29.118098 22.048800 15.955797 15.959378 15.955629 15.958470 15.958912 15.958831 15.954838 15.954586 15.957395 15.955537 15.955640 15.955927 15.955907 15.954418 15.955638 15.955618 15.954179 15.955775 15.953967 15.957947 15.955834 15.957782 15.954082 2.476625 2.778921 2.545727 1.604757 1.487904 1.492813 1.549599 1.541471 1.438818 1.501372 1.596364 1.613702 1.629409 1.652222 1.526055 1.608270 1.423816 1.610050 1.429987 1.467968 1.512863 1.555736 1.353718 1.500039 1.314320 1.073075 1.211181 1.232901 1.547336 1.302839 1.361645 1.380551 1.315373 1.330476 1.336599 1.619614 1.374868 1.352544 1.413578 1.357482 1.237601 1.210306 1.298440 1.343614 1.111805 1.164900 1.373407 1.408678 1.522324 1.442994 1.152997 1.330697 1.040228 1.419267 1.448824 1.491798 1.440558 1.436708 1.448358 1.512610 1.385565 1.325552 2.131487 2.106997 2.124419 1.214740 1.219272 1.412548 1.424962 2.007880 1.773785 2.069138 1.376240 1.483848 1.545126 1.562694 2.039912 1.417561 1.494994 1.292918 1.400490 1.319722 1.147844 1.580575 1.332362 1.381837 1.530414 1.363498 1.233305 1.453383 1.410375 1.327774 1.173217 1.158655 1.248595 1.406743 1.235788 1.264566 1.278740 1.361211 1.367640 1.623824 1.442992 1.340654 1.303552 1.687620 1.452337 1.567559 1.357113 1.375327 1.410509 1.417435 1.475223 1.469131 1.384308 1.551236 1.186922 1.499054 1.413236 1.360913 1.407665 1.400398 1.524732 1.413887 1.453382 1.574924 1.457077 1.396910 1.406703 1.400377 1.617732 1.851067 1.791460 1.478504 1.527006 1.485281 1.539627 1.711593 1.616722 1.490843 1.696573 1.589858 1.754676 1.526118 1.644225 1.724075 1.710591 1.986867 1.831349 1.849169 1.995793 1.677952 1.628522 1.574789 1.891245 1.773086 1.822511 2.070214 1.783027 2.083654 1.905711 2.594033 2.117974 2.102383 2.026926 1.878865 2.142195 2.203796 1.801986 2.246040 1.969406 2.021206 2.144235 2.269817 2.043931 2.239567 2.029297 1.972636 1.900562 2.253424 2.037135 2.155697 2.133978 1.964335 2.047292 2.076736 1.953868 2.068087 1.931798 2.146403 2.273711 2.986412 3.188117 1.994769 2.143838 2.309882 2.032002 2.035521 1.966823 2.156910 1.792126 2.241330 2.780211 2.520439 2.453539 2.431522 2.434618 2.516898 2.556250 2.691187 2.656254 2.437812 2.703138 2.834889 2.955751 2.912306 2.854286 2.883738 2.907604 2.823280 2.956348 2.960439 2.892282 2.943844 2.984989 2.843134 2.881152 3.042720 2.885163 3.050132 3.052671 2.913742 3.006435 2.932303 2.994824 2.744888 2.917392 2.701782 2.881206 2.716687 2.883172 2.747599 2.760823 2.650569 2.646612 2.696303 2.707270 2.666113 2.763949 2.673580 2.838807 2.729525 2.823988 2.770659 2.833260 2.956037 3.248521 2.877652 2.877534 3.036289 2.927536 3.186414 3.552842 3.121948 3.070841 3.200780 3.765549 4.894995 5.109663 5.413103 57.407553 57.406067 57.415969 57.399239 57.404871 57.406672 57.405430 57.403502 57.415151 57.403574 57.403439 57.397488 57.398160 57.400828 57.377924 57.374949 57.395895 57.396892 57.397484 57.398928 57.401638 57.380749 57.386462 80.072514 105.848539 105.846324 105.836951 1.165552353088D+03 PT19816.500S Wed Dec 6 19:14:06 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85929 0.94057 0.91021 1.02009 1.22139 1.20357 0.20978 0.43753 0.40210 1.13243 0.85919 0.97094 0.84682 1.28074 1.05147 1.08514 0.40525 0.33086 0.22380 1.13224 0.85958 0.93599 0.89661 1.13513 1.17508 1.16556 0.33781 0.38799 0.43063 1.15956 0.83067 0.84208 0.78988 0.95852 1.06807 0.94033 0.12104 0.25612 0.11228 1.17442 0.81400 0.73056 0.59936 0.88030 0.89184 0.80032 0.07268 0.14359 0.04055 1.17441 0.81402 0.73071 0.59571 0.87309 0.79214 0.90751 0.05703 0.02270 0.17150 1.17428 0.81421 0.72459 0.61665 0.92985 0.85121 0.88704 0.25748 0.08395 0.14917 1.17429 0.81421 0.72487 0.61587 0.92870 0.89500 0.84423 0.25457 0.15665 0.07961 1.17427 0.81410 0.72497 0.63952 0.86618 0.89387 0.91627 0.06382 0.15720 0.22491 1.17427 0.81408 0.72421 0.65540 0.87128 0.93368 0.86945 0.07732 0.24272 0.13836 1.17446 0.81398 0.74759 0.55523 0.72614 0.89745 0.91658 -0.00532 0.10271 0.03775 1.17428 0.81428 0.73573 0.68905 0.80021 0.93954 0.94483 0.10373 0.21850 0.23281 1.17455 0.81369 0.80080 0.26717 0.85425 0.78129 0.83715 0.04983 0.14668 0.08347 1.17424 0.81355 0.71643 0.66471 0.86677 0.87367 0.89197 0.04769 0.02160 -0.00142 1.17440 0.81400 0.74131 0.65749 0.94553 0.84209 0.80309 0.25757 0.12265 0.10103 1.17436 0.81384 0.75122 0.40476 0.92220 0.84599 0.83030 -0.21012 0.04098 0.00335 1.17434 0.81380 0.74811 0.42917 0.82497 0.84283 0.93842 0.06633 0.04965 -0.21657 1.17434 0.81396 0.75110 0.54977 0.93244 0.86877 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0.25586 0.51604 0.25685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N C C C 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 -0.347120 -0.219798 -0.449727 -0.062015 -0.151624 -0.140978 -0.486392 -0.483191 -0.468857 -0.492913 0.055668 -0.645455 0.201485 -0.086739 -0.438650 0.428945 0.324932 -0.379743 -0.358215 -0.380214 -0.393413 -0.247001 -0.250305 -0.244644 -0.250228 -0.245656 -0.243104 0.235338 0.237688 0.224688 0.235369 0.234360 0.218544 0.224998 0.229274 0.220241 0.224522 0.252331 0.229625 0.229682 0.196499 0.219957 0.234728 0.234067 0.271364 0.260522 0.307929 0.374508 0.224761 0.226699 0.226129 0.225836 0.228186 0.227108 0.00000 1.00827328e+00 5.50590561e-01 -4.37758130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5628 1.3995 -1.1127 3.1248 -135.7463 -150.6798 -168.1665 3.2931 -0.5508 8.7390 15.7846 0.8511 -16.6357 3.2931 -0.5508 8.7390 26.2832 51.8490 10.1624 -27.1232 41.9568 0.1992 -17.6304 25.9330 -20.5054 -4.9600 -9851.6423 -3435.8128 -2029.5402 -830.4323 -372.0750 -1030.3858 -450.7954 -413.8095 -485.6008 -2148.6533 -2035.8965 -809.9911 -70.8042 -56.1023 -312.7272 0 -1171.5121144 3.227E-9 5.611E-6 11.7354343,0.6327704,-12.3682047,2.4483425,-0.4094694,6.497227 C01 [X(C23H27N1O3)] 1.0082733 0.5505906 -0.4377581 @ -0.000004943 0.000002586 -0.000002207 -0.000001279 -0.000003063 -0.000001310 0.000005350 -0.000010345 -0.000000622 0.000011383 -0.000014696 0.000001298 -0.000014338 0.000008556 -0.000010332 -0.000015155 0.000020650 -0.000002590 -0.000000881 -0.000000690 0.000007029 0.000001355 -0.000004944 0.000009224 0.000010601 0.000004596 -0.000004869 0.000013582 -0.000000298 0.000007480 0.000001951 -0.000005159 -0.000007849 -0.000001819 -0.000001515 -0.000001984 0.000003341 0.000006546 0.000003549 -0.000011407 -0.000005918 -0.000002183 0.000002135 -0.000006349 -0.000003506 0.000020856 -0.000006907 0.000001558 0.000004651 0.000004120 0.000003108 -0.000001436 0.000012857 -0.000000360 -0.000003554 0.000001285 0.000004820 -0.000008642 -0.000000181 -0.000002564 0.000000832 -0.000006558 0.000002572 -0.000008901 0.000002424 -0.000007871 -0.000002805 -0.000002494 0.000007094 -0.000000083 0.000005489 0.000000649 0.000000279 -0.000002696 0.000006631 0.000006430 0.000000456 -0.000005659 0.000001420 -0.000004975 0.000010477 0.000000928 0.000002235 -0.000004455 0.000002751 -0.000003753 0.000003534 -0.000001425 0.000006055 -0.000001879 -0.000003850 0.000006417 -0.000002533 -0.000002992 0.000004185 0.000001379 -0.000001509 0.000003405 0.000003934 -0.000001845 -0.000001453 -0.000006823 -0.000001494 0.000001115 -0.000004310 -0.000001867 -0.000003120 0.000003222 -0.000000645 -0.000005040 -0.000002619 -0.000003562 0.000002296 -0.000000131 0.000001006 0.000001567 -0.000007210 0.000001499 -0.000000913 -0.000003257 0.000001134 0.000002058 -0.000002565 0.000003937 -0.000002385 0.000000545 -0.000001405 -0.000005805 -0.000006651 0.000001318 0.000004448 -0.000004855 -0.000002616 0.000001701 0.000005704 0.000001209 -0.000001685 0.000000665 0.000000951 -0.000004884 0.000002315 0.000001530 -0.000000111 -0.000001168 0.000000465 0.000006039 -0.000006806 -0.000002374 0.000001620 0.000010586 0.000000442 -0.000000044 -0.000001627 0.000000632 -0.000007498 0.000007064 -0.000000577 0.000004939 -0.000005077 -0.000000563 -0.000004168 0.000011435 338.25099999999975 AuxInfo=1/0/N:12,26,27,22,24,23,25,18,20,19,21,7,8,9,10,15,16,17,5,6,11,13,14,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,22.3,26.1/rA:54OO1ONCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s15;s18;s19;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000217318 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:12,26,27,22,24,23,25,18,20,19,21,7,8,9,10,15,16,17,5,6,11,13,14,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,22.3,26.1/rA:54OO1ONCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s15;s18;s19;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7719.inp" -scrdir="/scratch/" chk=000217318-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 000217318 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 16 16 16 14 12 12 12 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 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000082 0.089894 0.023554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.016545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2500.3903699377 324 756 324 98 98 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 54 54 54 1.00e+00 60 F C23H27NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:12,26,27,22,24,23,25,18,20,19,21,7,8,9,10,15,16,17,5,6,11,13,14,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,22.3,26.1/rA:54OO1ONCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s3s14;s14;s14;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s15;s15;s18;s19;s20;s21;s3;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3068827 0.1111937 0.0950943 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= 23436 NPrTT= 118989 LenC2= 19731 LenP2D= 60343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.43D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 312 312 313 313 313 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1171.04562771537 -1171.02762242049 0.018005294879 -1171.30773471565 -0.280112295161 -1170.48042533303 0.827309382622 -1171.43993210188 -0.959506768852 -1171.50745964455 -0.067527542667 -1171.51180147699 -0.004341832441 -1171.51192006793 -0.000118590935 -1171.51195493642 -0.000034868499 -1171.51196311256 -0.000008176132 -1171.51197735764 -0.000014245080 -1171.51198667146 -0.000009313819 -1171.51198357148 0.000003099977 -1171.51198699022 -0.000003418738 -1171.51198710082 -0.000000110599 -1171.51198710267 -0.000000001859 -1171.51198710297 -0.000000000300 -1171.51198710298 -0.000000000005 -1171.51198710298 0.000000000000 -1171.51198710 19 1.165553044997e+03 -7.729195304655e+03 2.891739902618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 4.35D+02 6.36D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.05D+02 2.09D+00. 162 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 3.76D-01 4.40D-02. 162 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.44D-04 6.67D-04. 103 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 3.10D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 3.01D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.97D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 758 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.362 -2.905 276.054 12.949 8.535 201.721 427.077 -22.466 500.617 31.164 41.730 406.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11514.100S Wed Dec 6 20:02:17 2017 -18.81659 -18.76882 -18.74185 -13.99025 -10.03696 -9.96557 -9.94553 -9.94443 -9.93294 -9.93242 -9.91908 -9.91874 -9.91457 -9.90457 -9.90428 -9.90419 -9.90387 -9.90360 -9.90317 -9.90247 -9.90167 -9.90121 -9.89978 -9.89940 -9.89914 -9.89868 -9.89758 -1.01529 -0.93977 -0.91445 -0.85941 -0.79018 -0.77080 -0.74307 -0.72896 -0.69522 -0.69157 -0.67484 -0.67088 -0.66943 -0.64796 -0.62594 -0.59605 -0.58995 -0.57039 -0.54902 -0.54121 -0.53718 -0.52494 -0.52166 -0.50598 -0.48562 -0.47112 -0.46101 -0.45833 -0.44982 -0.42814 -0.42344 -0.41634 -0.41037 -0.40498 -0.40349 -0.39956 -0.39405 -0.39138 -0.38745 -0.37671 -0.37429 -0.37102 -0.36812 -0.36316 -0.35940 -0.35688 -0.35078 -0.34990 -0.34443 -0.33366 -0.32431 -0.31857 -0.31688 -0.31016 -0.30605 -0.29930 -0.29814 -0.29593 -0.29434 -0.29210 -0.28260 -0.27862 -0.26359 -0.25908 -0.23864 -0.22941 -0.22270 -0.22013 -0.21585 -0.20311 -0.17116 -0.06375 -0.04057 -0.03871 -0.02957 -0.02706 0.03176 0.06350 0.07392 0.08129 0.08959 0.09057 0.09258 0.09526 0.10012 0.10239 0.10458 0.11027 0.11681 0.11925 0.12288 0.12783 0.13213 0.13383 0.13792 0.13918 0.14066 0.14325 0.14782 0.15033 0.15674 0.16011 0.16198 0.16527 0.16871 0.17026 0.17350 0.17532 0.18737 0.18911 0.19649 0.19715 0.20081 0.20404 0.21057 0.21435 0.22017 0.22399 0.22877 0.23097 0.23849 0.24412 0.24686 0.25602 0.26077 0.26560 0.26936 0.27212 0.27758 0.27891 0.27958 0.28802 0.28974 0.29348 0.29840 0.30527 0.30631 0.31209 0.31464 0.32687 0.33295 0.33508 0.33832 0.33989 0.34513 0.34593 0.35424 0.36012 0.36398 0.36805 0.37142 0.37363 0.37705 0.38464 0.39365 0.39636 0.39891 0.40489 0.40783 0.41435 0.41739 0.42347 0.42627 0.42764 0.43265 0.43478 0.43712 0.44099 0.44308 0.44710 0.44880 0.46136 0.47125 0.47741 0.48704 0.49024 0.49347 0.49687 0.50616 0.51440 0.51975 0.53657 0.54286 0.55170 0.55916 0.57297 0.57653 0.58838 0.59582 0.59907 0.61267 0.61858 0.63260 0.63804 0.64313 0.65392 0.66412 0.67228 0.67586 0.69355 0.70873 0.71443 0.71933 0.72784 0.73815 0.75687 0.78886 0.82423 0.84048 0.84525 0.85841 0.86077 0.87867 0.88628 0.89651 0.89940 0.90711 0.91922 0.92850 0.93851 0.94402 0.95063 0.95861 0.96720 0.97537 0.98710 0.99341 1.00232 1.01410 1.02307 1.03303 1.04327 1.05519 1.05536 1.06208 1.07262 1.07462 1.09116 1.09626 1.10606 1.11783 1.13455 1.14236 1.14950 1.16760 1.19169 1.19537 1.20689 1.20949 1.21485 1.24164 1.24485 1.25862 1.27551 1.28818 1.29426 1.31966 1.35695 1.37755 1.40314 1.41174 1.45597 1.48339 1.51408 1.52955 1.53639 1.54849 1.70717 1.77896 1.83385 22.29413 22.39525 22.44513 22.48423 22.54898 22.56128 22.56718 22.57330 22.58075 22.58626 22.59231 22.59917 22.61180 22.66287 22.67468 22.67913 22.67934 22.68862 22.69173 22.69958 22.77452 22.78688 22.79047 31.54841 41.52687 41.53753 41.58868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N C C C 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 -0.347251 -0.219758 -0.449700 -0.062178 -0.151422 -0.140488 -0.486479 -0.483229 -0.468763 -0.493082 0.055776 -0.645521 0.201468 -0.086527 -0.438815 0.428952 0.325104 -0.379799 -0.358225 -0.380268 -0.393569 -0.246921 -0.250289 -0.244687 -0.250235 -0.245695 -0.243126 0.235331 0.237595 0.224710 0.235347 0.234338 0.218513 0.224968 0.229226 0.220180 0.224487 0.252309 0.229617 0.229702 0.196519 0.219978 0.234776 0.234154 0.271334 0.260528 0.307953 0.374483 0.224708 0.226685 0.226154 0.225833 0.228194 0.227106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.347251 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