Gaussian 09 GINC-KIMIK2024 CBGUSER 000254884 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:22,18,17,15,11,9,10,12,13,16,19,23,14,20,4,3,5,8,7,21,6,2,1/CRV:11.3,12.3,13.3,14.3,17.3,19.3,20.3,22.2/rA:50ON2CCC3CC3CCCCCCC3CCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;;s5s6;s3;s3;s7s9;s4;s5;s6s12;s8;s11s14;s8;s6;s6;s14;s16;s1s19s20;s17;s2s20;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17085.inp" -scrdir="/scratch/" chk=000254884.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 000254884 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 16 14 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 22 23 2 21 23 4 8 9 24 5 11 25 7 12 7 13 17 18 10 14 16 26 10 27 28 29 30 15 31 32 13 33 34 35 36 15 19 37 38 20 39 40 22 41 42 43 44 45 21 46 21 23 47 48 49 50 1.392 1.3967 1.3398 1.5549 1.5516 1.5435 1.1181 1.4991 1.5359 1.1213 1.3459 1.5063 1.5293 1.567 1.5467 1.5341 1.491 1.5244 1.5597 1.1234 1.5402 1.1066 1.1043 1.1086 1.1103 1.5311 1.1063 1.1075 1.5471 1.1034 1.1039 1.1006 1.1012 1.5038 1.3537 1.1131 1.1103 1.4785 1.1137 1.1087 1.5259 1.1075 1.1085 1.095 1.0947 1.0959 1.4346 1.0864 1.3834 1.4414 1.096 1.0962 1.0959 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 2 1 4 4 4 8 8 9 3 3 3 5 5 11 4 4 7 7 7 7 13 13 17 5 5 6 3 3 3 14 14 16 3 3 3 10 10 27 7 7 7 9 9 29 4 4 4 15 15 31 5 5 5 13 13 33 6 6 6 12 12 35 8 8 15 11 11 11 14 14 37 8 8 8 20 20 39 6 6 6 22 22 41 6 6 6 43 43 44 14 14 21 16 16 21 1 1 19 17 17 17 47 47 48 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 21 23 8 9 24 9 24 24 5 11 25 11 25 25 7 12 12 13 17 18 17 18 18 6 10 10 14 16 26 16 26 26 10 27 28 27 28 28 9 29 30 29 30 30 15 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 19 19 14 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 21 46 46 21 23 23 19 20 20 47 48 49 48 49 49 20 50 50 106.8444 109.1556 110.9173 109.0376 108.0756 112.0998 108.1137 108.4823 109.7194 109.0486 108.9006 113.1558 107.2174 108.7062 123.9409 123.636 112.3612 103.091 109.4877 110.2517 111.6031 110.8721 111.2414 112.5968 124.087 123.3149 111.6418 108.7958 108.5745 115.3738 104.9239 107.1934 111.0592 109.822 111.0875 109.6243 109.0883 106.0276 111.496 110.4836 109.2455 109.6697 109.9359 105.8542 110.1162 110.5632 110.1725 109.6407 110.3072 105.9656 104.7292 111.3843 111.3741 111.526 111.1785 106.7427 107.2095 111.0248 111.0189 110.775 110.7619 106.1033 117.4261 123.2383 119.0247 113.4438 109.7907 109.1804 108.1662 110.8077 105.1143 112.7155 109.9207 108.9497 108.3884 110.6164 106.0336 114.0568 109.109 108.7778 109.2856 109.5865 105.6881 111.4059 111.5492 111.1075 107.3605 107.6895 107.5236 117.2007 124.0719 118.7274 121.3151 133.885 104.7418 125.0737 109.8685 125.0469 111.6658 111.7888 110.9615 107.3533 107.4128 107.4281 109.3895 123.5686 127.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 21 2 2 1 1 8 8 8 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 3 3 11 11 25 25 3 3 3 5 5 5 25 25 25 4 4 12 12 4 4 4 7 7 7 13 13 17 17 18 18 7 7 7 17 17 17 18 18 18 7 7 7 13 13 13 18 18 18 7 7 7 13 13 13 17 17 17 5 5 5 6 6 6 3 3 16 16 26 26 3 3 3 14 14 14 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 19 19 19 8 8 15 15 8 8 39 39 40 40 6 6 6 41 41 41 42 42 42 14 14 46 46 16 16 23 23 16 16 21 21 1 1 1 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 2 21 21 23 23 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 19 20 20 50 5 11 25 5 11 25 5 11 25 14 16 26 14 16 26 14 16 26 10 27 28 10 27 28 10 27 28 7 12 7 12 7 12 15 31 32 15 31 32 15 31 32 6 10 6 10 13 33 34 13 33 34 5 10 5 10 5 10 12 35 36 12 35 36 12 35 36 22 41 42 22 41 42 22 41 42 43 44 45 43 44 45 43 44 45 9 29 30 9 29 30 15 19 15 19 15 19 20 39 40 20 39 40 20 39 40 7 29 30 7 29 30 7 29 30 14 37 38 14 37 38 14 37 38 6 35 36 6 35 36 6 35 36 11 37 38 11 37 38 21 46 21 46 21 23 21 23 21 23 47 48 49 47 48 49 47 48 49 1 20 1 20 1 19 1 19 2 50 2 50 -0.0485 178.9981 0.1506 -0.0669 -179.984 -174.5368 61.0132 -57.4666 -50.6224 -175.0724 66.4478 67.1127 -57.3373 -175.8171 -50.3363 -178.8009 64.8539 -172.483 59.0524 -57.2928 67.9911 -60.4735 -176.8187 63.4055 -58.0173 -174.9892 -173.3825 65.1947 -51.7772 -54.0728 -175.4956 67.5325 22.1211 -160.9618 144.152 -38.9309 -95.9992 80.918 -61.2162 177.4704 60.6756 176.3784 55.065 -61.7299 57.3853 -63.9281 179.2771 177.3014 -3.0928 0.0766 179.6823 -176.6058 -55.9165 63.1272 0.6289 121.3183 -119.638 -0.7333 179.6574 118.1652 -61.4441 -119.1374 61.2533 1.0725 -120.0492 122.1746 -116.3447 122.5337 4.7574 119.0424 -2.0793 -119.8556 -177.0234 60.4664 -54.3714 -63.5361 173.9537 59.1158 60.87 -61.6402 -176.478 171.0784 -68.9624 51.0011 57.5589 177.5182 -62.5184 -67.2588 52.7004 172.6638 13.3956 135.6239 -108.3162 -167.04 -44.8117 71.2482 42.3623 -144.1138 167.2395 -19.2365 -75.0512 98.4727 152.3358 31.3075 -84.4805 25.9947 -95.0336 149.1784 -90.4362 148.5355 32.7475 -43.2245 -165.9204 78.0865 78.3141 -44.3819 -160.375 -165.9915 71.3126 -44.6805 52.3097 -68.835 176.4205 174.1722 53.0274 -61.717 -69.5021 169.3532 54.6088 -1.0493 120.2298 -122.3134 -121.6447 -0.3655 117.0912 119.3478 -119.373 -1.9163 -43.7268 78.3262 -166.9487 142.4667 -95.4804 19.2448 2.8256 -177.1497 176.2514 -3.7239 -19.3878 163.8474 102.5103 -74.2545 -141.6383 41.5969 -63.8196 56.474 176.3782 58.594 178.8875 -61.2083 173.9713 -65.7352 54.169 -172.594 6.0821 7.3827 -173.9413 -177.7744 3.3777 -0.1849 -179.0328 177.2976 -2.789 0.1552 -179.9313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 15948 LenP2D= 50312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.16D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00167 0.00318 0.00402 0.00504 0.00519 0.00549 0.00621 0.00928 0.00993 0.01016 0.01109 0.01174 0.01313 0.01758 0.01897 0.01923 0.01980 0.02156 0.02253 0.02879 0.03194 0.03321 0.03456 0.03588 0.03704 0.03798 0.03824 0.04156 0.04460 0.04577 0.04750 0.04759 0.04837 0.04948 0.05022 0.05270 0.05315 0.05323 0.05444 0.05473 0.05519 0.05544 0.05576 0.05616 0.05694 0.05819 0.05919 0.05966 0.06061 0.07137 0.07242 0.07639 0.07786 0.07833 0.08066 0.08216 0.08644 0.08767 0.09346 0.09442 0.09565 0.10106 0.10251 0.11473 0.11610 0.12215 0.12528 0.12942 0.14187 0.15008 0.15283 0.15749 0.15993 0.16005 0.16043 0.16063 0.16131 0.16193 0.17005 0.18327 0.18788 0.19171 0.19802 0.21805 0.22278 0.23165 0.23614 0.23923 0.24336 0.25462 0.25997 0.26484 0.26819 0.26950 0.27557 0.27802 0.28072 0.28403 0.28867 0.29101 0.29324 0.29402 0.30123 0.31037 0.31215 0.31430 0.31551 0.31719 0.31894 0.31970 0.32273 0.32408 0.32557 0.32574 0.32733 0.32754 0.32799 0.32886 0.32930 0.32956 0.33026 0.33130 0.33262 0.33308 0.33364 0.33610 0.33713 0.34090 0.34132 0.34158 0.34242 0.34306 0.34431 0.34995 0.35574 0.36077 0.38157 0.39626 0.43622 0.49595 0.50114 0.53239 0.54421 RFO step: Lambda=-4.53348829D-08. 1 2 0.00121463 0.00000073 0.00000044 0.00000018 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 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 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.80489 2.63428 2.57043 2.94271 2.95654 2.93018 2.10359 2.87155 2.92501 2.11093 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1.90183 1.85748 1.94306 1.94302 1.92982 1.87990 1.88263 1.88293 2.06423 2.12195 2.09590 2.09437 2.35841 1.82679 2.17476 1.92901 2.17898 1.95263 1.94339 1.93088 1.88162 1.87485 1.87722 1.97908 2.05286 2.25124 0.00307 3.11304 0.00167 -0.00678 3.13570 -3.04453 1.03449 -0.98548 -0.83931 -3.04347 1.21974 1.19574 -1.00842 -3.02839 -0.84653 -3.08098 1.15942 -3.02242 1.02632 -1.01646 1.19456 -1.03989 -3.08267 1.10002 -1.00799 -3.05981 -2.98573 1.18944 -0.86238 -0.92607 -3.03408 1.19728 0.31647 -2.90183 2.48211 -0.73619 -1.73856 1.32632 -1.05149 3.12993 1.06998 3.06214 0.96038 -1.09958 0.98283 -1.11893 3.10430 3.08095 0.00073 0.00706 -3.07315 2.96205 -1.23021 0.85254 -0.24770 1.84322 -2.35721 0.23366 -2.96942 2.32396 -0.87913 -1.81537 1.26473 -0.37313 -2.53273 1.67261 -2.45358 1.67001 -0.40784 1.65383 -0.50577 -2.58361 -3.05171 1.08943 -0.92209 -1.07522 3.06593 1.05441 1.10276 -1.03929 -3.05080 3.08055 -1.10474 0.98808 1.13816 -3.04713 -0.95431 -1.05190 1.04599 3.13881 0.22116 2.35251 -1.90533 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-0.00019 -0.00006 -0.00025 -0.00012 -0.00028 -0.00015 0.00026 0.00015 0.00024 0.00035 0.00024 0.00033 0.00036 0.00025 0.00035 -0.00033 -0.00044 -0.00042 -0.00034 -0.00045 -0.00043 -0.00033 -0.00043 -0.00041 -0.00061 -0.00051 -0.00058 -0.00073 -0.00063 -0.00070 -0.00069 -0.00060 -0.00066 -0.00035 -0.00027 -0.00029 -0.00050 -0.00041 -0.00043 0.00069 0.00097 0.00075 0.00104 0.00081 0.00110 -0.00123 -0.00130 -0.00131 -0.00126 -0.00134 -0.00134 -0.00126 -0.00134 -0.00134 0.00033 0.00027 0.00025 0.00026 0.00020 0.00018 0.00023 0.00017 0.00015 0.00051 0.00062 0.00052 0.00051 0.00062 0.00053 0.00050 0.00061 0.00051 -0.00023 -0.00010 -0.00027 -0.00023 -0.00010 -0.00027 -0.00024 -0.00011 -0.00028 -0.00102 -0.00114 -0.00104 -0.00131 -0.00142 -0.00133 -0.00019 -0.00021 0.00008 0.00006 0.00070 0.00067 0.00082 0.00079 0.00076 0.00073 -0.00060 -0.00048 -0.00058 -0.00050 -0.00039 -0.00048 -0.00045 -0.00034 -0.00043 -0.00068 -0.00046 -0.00067 -0.00045 0.00037 0.00018 0.00037 0.00018 -0.00033 -0.00011 -0.00036 -0.00014 2.80531 2.63425 2.57038 2.94271 2.95662 2.93023 2.10357 2.87163 2.92498 2.11094 2.57542 2.88210 2.90836 2.96781 2.94628 2.94389 2.85763 2.91649 2.96921 2.11007 2.92961 2.09726 2.08791 2.09628 2.09933 2.92190 2.09047 2.09393 2.94693 2.09996 2.09098 2.08748 2.09204 2.86916 2.59428 2.10360 2.08953 2.84758 2.10141 2.08633 2.91967 2.09696 2.09650 2.08847 2.09168 2.08927 2.73071 2.06892 2.62402 2.70058 2.08816 2.08956 2.08941 2.06130 1.87723 1.81246 1.95676 1.91672 1.86583 1.97034 1.86883 1.88011 1.92552 1.91852 1.88189 1.98612 1.88849 1.85913 2.16507 2.17485 1.94112 1.77345 1.94544 1.90769 1.95935 1.93800 1.93397 1.96453 2.15700 2.15992 1.94629 1.91549 1.86785 1.99935 1.84163 1.88628 1.94432 1.89796 1.93824 1.91122 1.90183 1.86863 1.94501 1.92585 1.91979 1.91450 1.91386 1.84208 1.91601 1.92858 1.91313 1.90481 1.92858 1.87239 1.79987 1.93214 1.97899 1.95249 1.94819 1.85479 1.85600 1.96163 1.90212 1.96670 1.90014 1.87609 2.04543 2.13156 2.09893 1.98195 1.87457 1.93794 1.88777 1.91805 1.85817 1.96802 1.89210 1.91027 1.90003 1.93497 1.85445 2.00996 1.90286 1.88488 1.90087 1.90179 1.85754 1.94309 1.94301 1.92975 1.87996 1.88263 1.88292 2.06423 2.12193 2.09593 2.09456 2.35820 1.82681 2.17470 1.92908 2.17898 1.95272 1.94337 1.93077 1.88167 1.87485 1.87721 1.97916 2.05285 2.25117 0.00310 3.11297 0.00142 -0.00657 3.13572 -3.04507 1.03388 -0.98612 -0.83978 -3.04401 1.21918 1.19522 -1.00901 -3.02901 -0.84645 -3.08104 1.15935 -3.02236 1.02624 -1.01656 1.19465 -1.03995 -3.08274 1.10011 -1.00785 -3.05966 -2.98549 1.18974 -0.86207 -0.92590 -3.03386 1.19752 0.31698 -2.90133 2.48274 -0.73557 -1.73793 1.32696 -1.05116 3.13024 1.07027 3.06249 0.96070 -1.09926 0.98317 -1.11862 3.10460 3.08100 0.00065 0.00711 -3.07323 2.96217 -1.23007 0.85259 -0.24759 1.84336 -2.35717 0.23348 -2.96948 2.32371 -0.87925 -1.81565 1.26457 -0.37288 -2.53258 1.67285 -2.45323 1.67025 -0.40750 1.65419 -0.50551 -2.58327 -3.05205 1.08899 -0.92251 -1.07556 3.06548 1.05398 1.10243 -1.03972 -3.05122 3.07994 -1.10525 0.98750 1.13744 -3.04776 -0.95501 -1.05260 1.04539 3.13815 0.22081 2.35224 -1.90562 -2.85275 -0.72132 1.30401 0.72966 -2.54105 2.91846 -0.35224 -1.29227 1.72021 2.74733 0.64233 -1.37335 0.54249 -1.56252 2.70498 -1.50464 2.67354 0.65786 -0.76136 -2.89932 1.36849 1.33881 -0.79915 -2.81453 -2.90578 1.23944 -0.77593 0.92339 -1.16296 3.09516 3.03954 0.95318 -1.07188 -1.18876 3.00807 0.98301 0.38249 2.53903 -1.66455 -1.69438 0.46216 2.54176 2.51293 -1.61371 0.46589 -0.78280 1.29603 -2.96527 2.48537 -1.71899 0.30290 0.00682 -3.08440 3.01543 -0.07578 -0.44022 2.80843 1.66025 -1.37429 -2.58902 0.65962 -1.11084 0.99619 3.08268 1.03238 3.13941 -1.05729 3.05194 -1.12422 0.96227 -2.96983 0.13749 0.12217 -3.05371 -3.06871 0.10301 -0.00514 -3.11661 3.05334 -0.08905 0.00754 -3.13485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.008078 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.139793e-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 R54 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 22 23 2 21 23 4 8 9 24 5 11 25 7 12 7 13 17 18 10 14 16 26 10 27 28 29 30 15 31 32 13 33 34 35 36 15 19 37 38 20 39 40 22 41 42 43 44 45 21 46 21 23 47 48 49 50 1.4843 1.394 1.3602 1.5572 1.5645 1.5506 1.1132 1.5196 1.5479 1.1171 1.3629 1.5252 1.5391 1.5705 1.5591 1.5578 1.5122 1.5434 1.5712 1.1166 1.5503 1.1098 1.1049 1.1093 1.1109 1.5462 1.1062 1.1081 1.5595 1.1113 1.1065 1.1046 1.1071 1.5183 1.3728 1.1132 1.1057 1.5069 1.112 1.104 1.5451 1.1097 1.1094 1.1052 1.1069 1.1056 1.445 1.0948 1.3886 1.4291 1.105 1.1057 1.1057 1.0908 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A105 A106 A107 2 1 4 4 4 8 8 9 3 3 3 5 5 11 4 4 7 7 7 7 13 13 17 5 5 6 3 3 3 14 14 16 3 3 3 10 10 27 7 7 7 9 9 29 4 4 4 15 15 31 5 5 5 13 13 33 6 6 6 12 12 35 8 8 15 11 11 11 14 14 37 8 8 8 20 20 39 6 6 6 22 22 41 6 6 6 43 43 44 14 14 21 16 16 21 1 1 19 17 17 17 47 47 48 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 21 23 8 9 24 9 24 24 5 11 25 11 25 25 7 12 12 13 17 18 17 18 18 6 10 10 14 16 26 16 26 26 10 27 28 27 28 28 9 29 30 29 30 30 15 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 19 19 14 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 21 46 46 21 23 23 19 20 20 47 48 49 48 49 49 20 50 50 107.5619 103.8514 112.1048 109.8247 106.906 112.8913 107.0798 107.7217 110.3308 109.9153 107.8274 113.7942 108.2023 106.5208 124.0505 124.6091 111.217 101.6076 111.4707 109.3001 112.2653 111.0367 110.8087 112.5597 123.587 123.7535 111.5173 109.7497 107.0223 114.5456 105.5229 108.0739 111.4005 108.7475 111.0494 109.5063 108.9662 107.0656 111.437 110.3434 109.9998 109.6911 109.6592 105.5422 109.7802 110.4996 109.6126 109.1354 110.5014 107.2803 103.1226 110.7051 113.3912 111.8687 111.6193 106.2733 106.3406 112.3882 108.9806 112.6811 108.8717 107.5001 117.2084 122.1196 120.2534 113.5643 107.4064 111.0326 108.162 109.8935 106.4616 112.7532 108.4064 109.4531 108.8649 110.8706 106.2521 115.1555 109.0261 108.0045 108.9105 108.9668 106.426 111.3291 111.3268 110.5705 107.7103 107.8668 107.8838 118.2718 121.579 120.0861 119.9987 135.1268 104.6672 124.6045 110.5244 124.8465 111.8776 111.3478 110.6314 107.8091 107.4212 107.5566 113.3932 117.6204 128.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 21 2 2 1 1 8 8 8 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 3 3 11 11 25 25 3 3 3 5 5 5 25 25 25 4 4 12 12 4 4 4 7 7 7 13 13 17 17 18 18 7 7 7 17 17 17 18 18 18 7 7 7 13 13 13 18 18 18 7 7 7 13 13 13 17 17 17 5 5 5 6 6 6 3 3 16 16 26 26 3 3 3 14 14 14 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 8 19 19 19 8 8 15 15 8 8 39 39 40 40 6 6 6 41 41 41 42 42 42 14 14 46 46 16 16 23 23 16 16 21 1 1 1 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 2 21 21 23 23 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 19 20 20 50 5 11 25 5 11 25 5 11 25 14 16 26 14 16 26 14 16 26 10 27 28 10 27 28 10 27 28 7 12 7 12 7 12 15 31 32 15 31 32 15 31 32 6 10 6 10 13 33 34 13 33 34 5 10 5 10 5 10 12 35 36 12 35 36 12 35 36 22 41 42 22 41 42 22 41 42 43 44 45 43 44 45 43 44 45 9 29 30 9 29 30 15 19 15 19 15 19 20 39 40 20 39 40 20 39 40 7 29 30 7 29 30 7 29 30 14 37 38 14 37 38 14 37 38 6 35 36 6 35 36 6 35 36 11 37 38 11 37 38 21 46 21 46 21 23 21 23 21 23 47 48 49 47 48 49 47 48 49 1 20 1 20 1 19 1 19 2 50 2 0.1761 178.3641 0.0959 -0.3886 179.6627 -174.4389 59.2717 -56.4638 -48.0888 -174.3783 69.8862 68.511 -57.7784 -173.5139 -48.5028 -176.5271 66.4301 -173.1719 58.8037 -58.239 68.443 -59.5813 -176.6241 63.0265 -57.7537 -175.3144 -171.0697 68.1501 -49.4107 -53.0598 -173.84 68.5992 18.1322 -166.2629 142.2144 -42.1806 -99.6122 75.9927 -60.2461 179.332 61.3052 175.4475 55.0256 -63.0012 56.3121 -64.1098 177.8634 176.5252 0.0417 0.4046 -176.0788 169.7132 -70.4858 48.8472 -14.1923 105.6088 -135.0582 13.388 -170.1354 133.1529 -50.3705 -104.013 72.4636 -21.3789 -145.1147 95.8334 -140.5797 95.6845 -23.3674 94.7575 -28.9783 -148.0302 -174.8504 62.4196 -52.8319 -61.6053 175.6647 60.4132 63.1833 -59.5467 -174.7982 176.5025 -63.297 56.6127 65.212 -174.5875 -54.6779 -60.2696 59.9309 179.8405 12.6715 134.7887 -109.1673 -163.422 -41.3049 74.7391 41.7669 -145.6471 167.1727 -20.2413 -74.0881 98.498 157.4809 36.8773 -78.6124 31.1545 -89.4492 155.0611 -86.1371 153.2592 37.7695 -43.6412 -166.1342 78.3946 76.6932 -45.7997 -161.2709 -166.5022 71.0049 -44.4663 52.8776 -66.668 177.31 174.1231 54.5775 -61.4445 -68.1397 172.3148 56.2928 21.9285 145.4817 -95.3562 -97.0679 26.4853 145.6474 143.9941 -92.4527 26.7094 -44.7922 74.322 -169.8376 142.4762 -98.4096 17.4308 0.4016 -176.7112 172.7671 -4.3457 -25.2625 160.8724 95.0783 -78.7868 -148.3833 37.7516 -63.6121 57.1052 176.6575 59.1796 179.8969 -60.5508 174.8891 -64.3935 55.1588 -170.1197 7.9039 7.0377 -174.9387 -175.8454 5.8915 -0.3156 -178.5787 174.9628 -5.0956 0.4528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 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3.909558 4.415007 0.000000 9.159133 9.959446 3.979419 2.695930 1.525207 2.505316 2.384989 5.268405 4.366392 3.840895 3.163667 0.000000 10.266147 10.953385 4.845188 3.889582 2.416224 1.570537 2.409992 6.310992 4.887789 3.876005 4.506759 1.559450 0.000000 3.721072 4.710702 2.569253 2.962747 4.422500 6.685143 5.236184 1.543373 3.955815 5.130525 2.563792 5.492502 6.717664 0.000000 5.006365 6.135854 2.985657 2.531086 3.910003 6.307161 5.026238 2.613451 4.439914 5.356083 1.546196 4.621947 6.012527 1.518309 0.000000 3.704984 3.815338 2.564686 3.964522 5.089530 6.769765 5.250313 1.571172 3.053098 4.403518 4.443369 6.534162 7.372330 2.620167 3.997871 0.000000 10.598606 10.982242 5.171090 4.978389 3.621847 1.559124 2.560522 6.728173 4.672185 3.171940 5.911179 3.797029 2.598660 7.516484 7.304567 7.293121 0.000000 10.888907 11.300385 5.231745 4.692207 3.358841 1.557814 2.525953 6.667465 4.499756 3.317334 5.910579 3.363259 2.578734 7.558432 7.186158 7.503129 2.565799 0.000000 2.513834 3.724389 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5.281732 5.321853 5.192976 4.101313 5.088952 6.800139 5.081851 2.572299 3.810688 3.035211 1.781069 0.000000 8.760683 8.887324 3.507451 3.944760 3.326644 2.880726 2.164171 4.775003 2.189269 1.109303 5.395914 4.463400 4.295916 6.054271 6.300640 5.106690 3.280017 3.003240 7.235272 6.611678 7.443548 4.638291 7.660009 3.784231 4.236233 4.901505 2.434586 2.585554 0.000000 7.979193 8.155551 2.961456 3.682483 3.187290 3.093815 2.161025 4.310765 2.190065 1.110924 4.830300 4.425607 4.269882 5.420077 5.775066 4.474302 3.041897 3.965525 6.481744 5.927842 6.687300 4.554014 6.991334 2.699107 4.387229 4.833558 3.086602 2.416343 1.767801 0.000000 7.120328 8.198441 3.511515 2.195192 2.801639 5.023009 4.141370 4.048815 4.727078 5.059271 1.106229 2.836857 4.300338 3.500288 2.176198 5.512807 6.136367 5.942224 4.612474 6.285583 5.887282 7.223934 7.702809 3.734710 2.515367 4.326411 4.888677 5.650072 5.967612 5.555408 0.000000 6.270778 7.262898 2.787312 2.185191 2.849627 4.932521 3.873864 3.408911 4.180651 4.488665 1.108070 3.407961 4.503376 2.897655 2.195139 4.565621 5.672791 6.147522 3.898114 5.343410 5.026048 6.897822 6.728673 2.498168 3.078413 4.120105 4.726308 4.903176 5.553911 4.653407 1.783197 0.000000 9.560280 10.380093 4.490807 3.084002 2.181660 3.090432 3.036413 5.633378 4.787349 4.410436 3.597831 1.111258 2.226604 5.853338 4.878419 6.997750 4.544709 3.460256 7.180020 8.181283 8.208722 5.290062 9.584344 4.899720 3.074144 5.633219 4.661244 5.889079 4.873492 5.171091 3.086858 4.107950 0.000000 9.051118 9.976485 4.328243 2.986464 2.211464 3.411878 3.242276 5.480028 5.029199 4.632799 2.876510 1.106491 2.219842 5.401473 4.352626 6.789771 4.483611 4.414462 6.613754 7.867218 7.739267 5.259679 9.286532 4.365318 3.488713 5.798585 5.259947 6.058631 5.385764 5.077138 2.323898 2.965165 1.774353 0.000000 11.262711 11.969589 5.833798 4.780763 3.343149 2.237941 3.337168 7.266116 5.797064 4.767437 5.369348 2.231731 1.104642 7.655695 6.850018 8.377668 3.175511 2.657805 8.963877 9.701189 9.887261 3.275990 11.061942 5.914475 5.112295 7.458162 5.907061 6.785465 5.015172 5.224881 5.001064 5.451730 2.444900 2.813088 0.000000 10.362418 11.078923 5.164343 4.318818 2.952799 2.196172 2.951012 6.630447 5.364799 4.311938 4.678837 2.185012 1.107060 6.914845 6.222718 7.610634 2.600349 3.462902 8.122720 8.877158 9.022579 3.024978 10.217350 4.927126 5.010904 7.079576 5.796420 6.259206 4.855988 4.444413 4.502296 4.416317 3.062742 2.374211 1.783616 0.000000 5.413375 6.511444 3.438494 2.792616 4.169078 6.574338 5.326315 2.971197 4.690288 5.687377 2.158627 4.787473 6.272015 2.144315 1.113179 4.441471 7.736396 7.242746 3.070838 4.838657 4.289905 9.026822 6.158004 4.039326 2.484786 2.862166 4.601804 5.364318 6.513480 6.280136 2.441198 3.087255 4.788995 4.623554 6.997709 6.646504 0.000000 5.039312 6.330579 3.974383 3.503592 4.752871 7.112527 5.916368 3.540605 5.477591 6.325796 2.200132 5.263104 6.651752 2.161122 1.105736 4.755360 8.051191 8.077542 2.612129 4.912590 4.051975 9.307037 6.188287 4.104984 3.724107 3.927912 5.714585 6.055520 7.311079 6.655541 2.538174 2.527374 5.542671 4.782261 7.463057 6.737207 1.777474 0.000000 4.185255 4.251740 2.608289 4.100447 5.008878 6.470295 5.017729 2.192836 3.060742 4.119119 4.551210 6.452977 7.117446 3.102739 4.376521 1.112021 6.776659 7.353175 3.455671 2.142657 3.055300 8.304300 3.162461 2.356236 4.636779 3.063929 3.832700 2.550057 4.892239 3.922987 5.652471 4.417991 7.072184 6.679978 8.172489 7.222179 5.018422 5.065043 0.000000 4.423991 4.249562 2.955563 4.378265 5.369257 6.822698 5.334801 2.200654 2.878682 4.277226 5.145981 6.865381 7.611336 3.515888 4.795281 1.104041 7.343842 7.361151 3.947537 2.162188 3.369671 8.883757 2.986879 3.336347 4.505119 2.384525 3.173941 2.196790 4.762667 4.427926 6.170666 5.372232 7.251124 7.277571 8.570441 7.956206 5.067895 5.653764 1.772762 0.000000 10.539675 10.775215 5.203610 5.296626 4.092962 2.188663 2.816366 6.706832 4.423209 2.876446 6.392314 4.574356 3.547344 7.679529 7.668772 7.073255 1.109664 2.791879 8.846532 8.535620 9.220728 2.174819 9.616919 4.985797 5.911820 7.106628 4.945543 4.847386 2.720822 2.625808 6.758253 6.189304 5.259543 5.345177 4.122274 3.666162 8.088593 8.490668 6.535263 6.985063 0.000000 10.083950 10.508340 4.920375 4.814381 3.591141 2.175074 2.723367 6.448666 4.678937 3.298187 5.536555 3.840391 2.819026 7.106426 6.926977 6.958942 1.109413 3.510431 8.224761 8.317843 8.776456 2.175367 9.489749 4.451088 5.651425 7.033265 5.379068 5.236521 3.707925 2.902704 5.830305 5.107516 4.775340 4.298845 3.598693 2.439436 7.500610 7.580511 6.330852 7.149065 1.777186 0.000000 11.951646 12.381521 6.285199 5.669980 4.263071 2.213732 3.499781 7.741440 5.589651 4.341214 6.782539 3.957970 2.882976 8.577111 8.121518 8.584442 2.830955 1.105175 9.920036 10.050256 10.561815 2.822238 11.279661 6.511766 5.830181 7.779193 5.532164 6.388455 3.986857 4.867025 6.704643 6.970135 3.998335 4.921471 2.575990 3.656865 8.177172 8.961858 8.394877 8.453042 3.163547 3.855719 0.000000 10.855672 11.123996 5.289495 5.048497 3.883424 2.214980 2.814834 6.668514 4.266564 3.069832 6.411654 4.234772 3.548583 7.742470 7.574621 7.315343 2.828915 1.106864 9.048248 8.809994 9.491155 3.521623 9.944501 5.610290 5.167182 6.655780 4.164120 4.918132 2.412137 3.694085 6.598125 6.651527 4.361138 5.302005 3.744003 4.341538 7.631469 8.534580 7.161158 7.027055 2.599795 3.809880 1.786285 0.000000 10.689172 11.163318 5.123486 4.385284 3.202245 2.204410 2.748358 6.439318 4.488371 3.625186 5.603945 3.111942 2.786750 7.269812 6.790726 7.427711 3.530360 1.105594 8.635628 8.845784 9.304205 4.153697 10.103733 5.603208 4.302230 6.312436 4.190141 5.407801 3.379435 4.481381 5.533400 6.027720 2.872501 4.198319 2.762490 3.842886 6.691040 7.697140 7.435326 7.283550 3.804506 4.353305 1.787038 1.788597 0.000000 2.795654 4.213237 4.673233 4.962578 6.373480 8.661512 7.272115 3.559214 6.065608 7.212989 4.086354 7.240481 8.513835 2.158145 2.738769 4.060999 9.419142 9.626523 1.094836 3.480791 2.207489 10.813873 4.425678 4.705132 5.172943 4.022414 6.382130 6.237912 8.168691 7.373956 4.773039 4.185267 7.597689 6.904165 9.435166 8.568098 3.275608 2.385437 4.473396 5.040299 9.641143 8.877418 10.610643 9.865992 9.328846 0.000000 12.728649 13.095027 7.178781 6.807200 5.339313 2.935795 4.365645 8.728763 6.520667 5.015197 7.767619 5.088922 3.615634 9.544460 9.204295 9.345229 2.209222 2.875072 10.799881 10.810539 11.369451 1.105030 11.976462 7.063395 7.276650 9.014033 6.801679 7.136056 4.745959 5.045243 7.794990 7.635510 5.525773 5.821101 3.482171 3.751301 9.500905 9.954279 8.893471 9.284028 2.533063 3.108995 2.262949 3.143251 3.885435 11.487038 0.000000 12.343146 12.871850 6.954079 6.399857 4.919939 2.878778 4.273231 8.510331 6.679370 5.255261 7.040179 4.375791 2.831148 9.063804 8.558878 9.250308 2.203112 3.523468 10.275708 10.631399 10.998909 1.105748 11.871859 6.684353 7.020215 8.928016 7.096460 7.398897 5.361391 5.198174 6.955519 6.757511 4.993273 4.815973 2.750538 2.504413 8.961163 9.153521 8.743968 9.400258 3.106147 2.560282 3.097606 4.165547 4.361165 10.830356 1.786390 0.000000 12.529743 12.876765 7.285962 7.103404 5.720756 3.567128 4.749482 8.831177 6.786076 5.259646 7.883122 5.600125 4.143685 9.563823 9.325514 9.285406 2.193979 4.153901 10.705847 10.685763 11.225873 1.105667 11.798270 6.900159 7.799193 9.320427 7.327946 7.272880 5.217177 4.919383 8.021399 7.504358 6.312931 6.116015 4.315924 3.810905 9.816645 9.977623 8.647019 9.338773 2.523548 2.489793 3.842997 4.360670 5.199301 11.362137 1.781905 1.784030 0.000000 3.275747 2.101364 5.751613 7.137472 8.271865 9.795931 8.314659 4.608402 5.957560 7.244401 7.462045 9.725547 10.517256 5.167905 6.681260 3.191632 10.138987 10.444019 4.674495 2.278941 3.299573 11.670426 1.090791 5.813181 7.304365 4.863440 6.296509 5.169701 7.736863 7.140067 8.517039 7.514965 10.167957 9.955196 11.529992 10.711885 7.036985 7.174343 3.529306 3.129733 9.739708 9.775231 11.523825 10.081919 10.406513 5.503577 12.162292 12.192699 11.979781 0.000000 0.7019853 0.1129886 0.1028964 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= 270 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 15847 LenP2D= 49894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.87D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 270 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.606862186978 -944.719909642004 -0.113047455026 -944.971665196441 -0.251755554438 -944.400587859369 0.571077337072 -944.983056019261 -0.582468159892 -945.053394044038 -0.070338024777 -945.054008293052 -0.000614249014 -945.054102729949 -0.000094436897 -945.054118191454 -0.000015461505 -945.054236545881 -0.000118354427 -945.054236755705 -0.000000209824 -945.054236879520 -0.000000123815 -945.054237164141 -0.000000284621 -945.054237192139 -0.000000027998 -945.054237195717 -0.000000003578 -945.054237195806 -0.000000000089 -945.054237195819 -0.000000000013 -945.054237195832 -0.000000000013 -945.054237196 18 9.410100701495e+02 -6.066878259840e+03 2.245305729274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16343943e+00 7.42066361e-02 4.52474019e-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 8 7 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 -0.014541557 0.020270357 -0.002565981 0.050018308 -0.038229646 -0.000544613 -0.001917060 0.003749278 0.008691620 0.003478561 -0.002654840 -0.002960830 0.000870540 0.006887457 0.001496611 0.004526404 0.002749545 -0.001859732 -0.011365050 -0.002166756 -0.001234875 0.000728815 -0.003981468 0.004511544 0.002434220 -0.005607669 -0.001127591 0.001123228 -0.009492470 0.001614435 -0.004915069 0.006418869 0.001600567 0.000041681 0.005541997 -0.000639196 -0.003053410 0.000885259 -0.001120482 -0.008504287 0.007529440 -0.001842636 0.001235642 0.012329993 -0.001241544 -0.007757123 -0.007817537 0.002146984 0.003236377 -0.003294712 -0.003101702 -0.002717038 -0.002364404 0.001936718 0.014394718 -0.005356572 -0.005676635 0.016416205 -0.003494770 0.001070246 -0.006955968 0.000585592 0.001889772 -0.003722479 -0.002777808 -0.002075973 -0.026165433 0.018551427 0.000455960 0.000075898 0.001503960 0.003742113 0.003532184 0.000316710 -0.003799628 -0.003440186 -0.000713799 -0.003808489 -0.000022268 0.002750751 0.001249733 0.000101152 -0.000651364 -0.000816863 0.000118201 -0.000943419 -0.000431588 0.000797252 -0.001627652 0.000251147 0.000183720 0.000621403 0.000991036 0.000340503 -0.002095609 -0.000103802 0.000755534 0.003942390 0.001777345 0.001204055 0.003083466 -0.001340582 -0.001834635 0.000001172 0.002325042 -0.000502391 0.000094877 -0.002071169 -0.003729920 -0.000804288 0.000710004 0.002098635 -0.002790222 0.001564864 -0.001767655 0.001340072 0.001322685 -0.000226909 0.000455718 -0.002643949 -0.000240070 -0.001612541 0.000360335 0.000222897 0.001473014 0.000120300 -0.006604607 0.000982894 -0.000327478 0.000873078 -0.008175110 0.001129392 0.001978322 0.003807152 0.004761729 -0.001104370 0.006463689 -0.001288571 -0.003386947 -0.002994242 0.003747041 -0.001987745 0.005548325 -0.001134158 -0.001386618 -0.003071410 -0.005447141 0.007062664 -0.005166498 -0.000262019 0.050018308 0.007258219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.067240162878 -945.067272230883 -0.000032068006 -945.067272126059 0.000000104825 -945.067272361011 -0.000000234952 -945.067272431397 -0.000000070385 -945.067272435377 -0.000000003981 -945.067272435774 -0.000000000396 -945.067272435827 -0.000000000053 -945.067272435843 -0.000000000016 -945.067272436 9 9.401469384022e+02 -6.024883614952e+03 2.224838352897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 -18.833529 -14.040891 -9.961683 -9.932983 -9.927896 -9.923189 -9.916024 -9.914743 -9.914230 -9.909569 -9.909084 -9.908476 -9.908356 -9.900226 -9.899359 -9.898264 -9.893538 -9.893366 -9.890973 -9.889992 -9.888302 -9.881692 -9.881154 -1.021411 -0.796064 -0.789822 -0.779024 -0.748329 -0.725944 -0.703919 -0.692259 -0.682821 -0.655157 -0.640022 -0.633588 -0.597666 -0.585822 -0.569097 -0.552452 -0.549077 -0.542363 -0.520905 -0.512054 -0.481143 -0.467766 -0.458785 -0.442459 -0.434144 -0.419342 -0.413188 -0.409099 -0.404813 -0.396432 -0.390378 -0.385691 -0.383895 -0.378801 -0.368048 -0.364280 -0.359924 -0.350988 -0.347810 -0.341420 -0.334743 -0.334298 -0.328555 -0.319774 -0.315405 -0.314690 -0.312438 -0.303714 -0.299795 -0.290691 -0.289129 -0.281542 -0.276453 -0.272223 -0.266021 -0.257922 -0.257614 -0.251471 -0.247508 -0.192002 -0.188597 -0.076014 -0.017311 -0.006678 0.016145 0.049643 0.067333 0.072195 0.078242 0.083655 0.086498 0.096418 0.100328 0.106180 0.111963 0.115382 0.116376 0.120336 0.123427 0.127462 0.130449 0.133747 0.134178 0.135971 0.142290 0.145890 0.151647 0.154318 0.158084 0.161040 0.161930 0.168527 0.172680 0.176658 0.179219 0.183977 0.190146 0.193757 0.196923 0.201321 0.203901 0.207088 0.211948 0.218672 0.220855 0.226913 0.229511 0.236996 0.238650 0.240889 0.250066 0.252383 0.257524 0.264175 0.268805 0.274166 0.275491 0.279297 0.292846 0.298843 0.306834 0.309227 0.316272 0.323302 0.327778 0.330786 0.340527 0.344748 0.350115 0.352561 0.356325 0.361619 0.371260 0.376240 0.382540 0.387494 0.393322 0.397346 0.399845 0.406725 0.416724 0.418865 0.424916 0.430187 0.434018 0.444016 0.454623 0.461078 0.465036 0.471515 0.476024 0.480903 0.485311 0.492254 0.497742 0.501252 0.509725 0.517417 0.522901 0.525665 0.538261 0.541213 0.561997 0.566130 0.573475 0.582293 0.591281 0.596279 0.600120 0.620864 0.633435 0.641609 0.646438 0.664580 0.680992 0.689679 0.695856 0.709891 0.724740 0.746556 0.754279 0.782400 0.790053 0.798794 0.829538 0.852940 0.858384 0.862161 0.885906 0.912921 0.922698 0.928284 0.932483 0.949512 0.961438 0.963219 0.980463 0.993898 0.996420 1.004505 1.010964 1.022930 1.034492 1.047635 1.054183 1.070487 1.076102 1.088376 1.101978 1.111833 1.118172 1.124098 1.134590 1.146082 1.165436 1.167001 1.172442 1.185683 1.193851 1.207772 1.217921 1.231891 1.241958 1.259222 1.285955 1.308723 1.334643 1.346121 1.359199 1.370426 1.413318 1.425402 1.445578 1.461628 1.527642 1.568731 1.647090 1.751672 22.344281 22.442584 22.519891 22.557645 22.576845 22.594751 22.602926 22.618108 22.624614 22.641448 22.654241 22.673164 22.677363 22.693008 22.702046 22.702394 22.725336 22.738716 22.753217 22.771190 22.837506 31.436870 41.516694 29.116102 22.049099 15.952413 15.952482 15.955832 15.957696 15.956951 15.952574 15.953461 15.957816 15.959044 15.956798 15.956401 15.957088 15.956587 15.956925 15.956621 15.953556 15.953361 15.957944 15.957337 15.957201 15.956324 2.404371 1.362877 2.192400 1.421616 1.455085 1.414881 1.471880 1.494692 1.539221 1.490416 1.460329 1.534207 1.500109 1.436443 1.381553 1.538260 1.376764 1.538688 1.365169 1.474641 1.296683 1.443363 1.249344 1.266645 1.107886 1.092460 1.029986 1.009812 1.066902 1.044257 1.243421 1.232773 1.143449 1.242532 1.274886 1.354172 1.174591 1.197899 1.164261 1.219343 1.468386 1.086671 1.317663 1.438918 1.338829 1.280152 1.333939 1.364785 1.364124 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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 O N 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 -0.219672 -0.021259 -0.077552 -0.181208 0.192210 0.268727 0.229281 -0.275811 -0.520108 -0.576557 -0.470479 -0.596444 -0.542410 0.569276 -0.643425 -0.556282 -0.432992 -0.781051 -0.606843 0.162472 0.174784 -0.732063 -0.425658 0.228883 0.216283 0.240650 0.212779 0.231426 0.221436 0.218393 0.213403 0.231993 0.218139 0.218859 0.213279 0.214355 0.218746 0.237888 0.232444 0.231295 0.202947 0.207433 0.220318 0.206365 0.227784 0.262011 0.217376 0.228502 0.215904 0.274174 0.00000 -2.28379170e+00 3.49352559e-02 4.06765068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8048 0.0888 1.0339 5.8968 -184.0057 -128.1738 -138.5720 1.1128 4.1494 -1.3656 -33.7552 22.0767 11.6785 1.1128 4.1494 -1.3656 -283.0342 3.2328 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-0.000028906 -0.000009938 0.000016020 0.000019243 -0.000006046 -0.000010115 -0.000007824 0.000018523 -0.000010055 -0.000039060 -0.000011335 0.000010772 0.000004571 -0.000009665 0.000024964 0.000015923 0.000005997 0.000024405 -0.000001871 0.000001953 0.000006845 -0.000000868 -0.000003936 -0.000000916 0.000002328 0.000006735 0.000000703 0.000000038 0.000003012 -0.000006472 -0.000005867 0.000001124 0.000010628 -0.000002522 0.000002804 0.000004264 -0.000001542 0.000003895 0.000003376 -0.000001255 0.000000982 -0.000010855 0.000000082 -0.000001327 0.000000838 0.000003164 0.000000672 -0.000007275 0.000007274 0.000008320 -0.000002181 -0.000006255 0.000012015 -0.000017893 -0.000005544 0.000009377 -0.000003154 -0.000000145 -0.000004641 -0.000004749 0.000004245 0.000000553 0.000000552 -0.000000994 -0.000002930 0.000000438 0.000009017 0.000006563 0.000002719 0.000000659 0.000001757 0.000008830 0.000001195 0.000005768 0.000002134 0.000007041 0.000011277 0.000003161 0.000006978 0.000000641 0.000003581 0.000002526 0.000001812 -0.000001967 -0.000006939 -0.000005985 -0.000001877 0.000001790 -0.000001635 -0.000013827 0.000000200 -0.000001120 -0.000001915 0.000005695 -0.000001730 -0.000000369 -0.000006282 0.000000280 0.000007921 282.2307999999998 AuxInfo=1/0/N:22,18,17,15,11,9,10,12,13,16,19,23,14,20,4,3,5,8,7,21,6,2,1/CRV:11.3,12.3,13.3,14.3,17.3,19.3,20.3,22.2/rA:50ON2CCC3CC3CCCCCCC3CCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;;s5s6;s3;s3;s7s9;s4;s5;s6s12;s8;s11s14;s8;s6;s6;s14;s16;s1s19s20;s17;s2s20;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000254884 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,18,17,15,11,9,10,12,13,16,19,23,14,20,4,3,5,8,7,21,6,2,1/CRV:11.3,12.3,13.3,14.3,17.3,19.3,20.3,22.2/rA:50ON2CCC3CC3CCCCCCC3CCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;;s5s6;s3;s3;s7s9;s4;s5;s6s12;s8;s11s14;s8;s6;s6;s14;s16;s1s19s20;s17;s2s20;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18473.inp" -scrdir="/scratch/" chk=000254884-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 000254884 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 16 14 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 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 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 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 (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| 0.000141 0.000032 0.023872 0.006543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.061805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.8310822217 284 660 284 84 84 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 50 50 50 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 0 282.2307999999998 AuxInfo=1/0/N:22,18,17,15,11,9,10,12,13,16,19,23,14,20,4,3,5,8,7,21,6,2,1/CRV:11.3,12.3,13.3,14.3,17.3,19.3,20.3,22.2/rA:50ON2CCC3CC3CCCCCCC3CCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;;s5s6;s3;s3;s7s9;s4;s5;s6s12;s8;s11s14;s8;s6;s6;s14;s16;s1s19s20;s17;s2s20;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.484286 0.000000 5.668686 6.187283 0.000000 6.575935 7.323206 1.557213 0.000000 7.973687 8.648008 2.525521 1.519559 0.000000 10.026580 10.514320 4.399631 3.878260 2.415696 0.000000 8.520789 8.996523 2.871687 2.546682 1.362860 1.539080 0.000000 4.254455 4.807709 1.564531 2.589643 3.923348 5.938618 4.407959 0.000000 6.629992 6.859651 1.550585 2.543031 2.863367 3.983407 2.530567 2.596031 0.000000 7.961909 8.206258 2.561640 3.050249 2.534627 2.691059 1.512198 3.961811 1.550295 0.000000 6.219441 7.222874 2.542209 1.547851 2.569589 4.915586 3.776270 3.034671 3.909559 4.415008 0.000000 9.159132 9.959445 3.979419 2.695930 1.525206 2.505316 2.384988 5.268405 4.366391 3.840894 3.163667 0.000000 10.266147 10.953384 4.845189 3.889582 2.416224 1.570538 2.409993 6.310992 4.887789 3.876005 4.506758 1.559450 0.000000 3.721072 4.710702 2.569252 2.962746 4.422499 6.685143 5.236184 1.543373 3.955814 5.130525 2.563792 5.492502 6.717664 0.000000 5.006364 6.135854 2.985657 2.531087 3.910003 6.307161 5.026238 2.613451 4.439915 5.356084 1.546197 4.621947 6.012527 1.518309 0.000000 3.704984 3.815339 2.564685 3.964521 5.089530 6.769764 5.250312 1.571171 3.053098 4.403518 4.443369 6.534161 7.372330 2.620166 3.997871 0.000000 10.598606 10.982241 5.171090 4.978388 3.621846 1.559124 2.560522 6.728172 4.672185 3.171940 5.911178 3.797029 2.598660 7.516483 7.304567 7.293120 0.000000 10.888907 11.300385 5.231746 4.692207 3.358841 1.557814 2.525953 6.667465 4.499756 3.317334 5.910578 3.363259 2.578734 7.558432 7.186158 7.503129 2.565799 0.000000 2.513834 3.724389 3.790898 4.324455 5.758150 7.983284 6.530633 2.553394 5.095970 6.316768 3.752216 6.798430 8.008463 1.372850 2.508054 2.972824 8.717533 8.898990 0.000000 2.286652 2.331537 3.882838 5.108864 6.377967 8.202238 6.678396 2.563344 4.543790 5.901815 5.246717 7.745705 8.691771 2.894077 4.410839 1.506901 8.724912 8.969064 2.511848 0.000000 1.394001 2.322711 4.280176 5.197122 6.586677 8.643106 7.135238 2.878116 5.295821 6.618908 4.935158 7.797673 8.893072 2.419124 3.823170 2.508255 9.256109 9.501479 1.445041 1.388596 0.000000 12.100897 12.510299 6.672507 6.330945 4.881973 2.620306 3.965013 8.235495 6.186247 4.678560 7.159012 4.658891 3.168057 8.956733 8.621753 8.835747 1.545052 3.147678 10.165341 10.260758 10.759464 0.000000 2.240530 1.360213 5.236067 6.518156 7.753394 9.469815 7.958240 3.956843 5.707835 7.045565 6.668770 9.148507 10.045594 4.267481 5.775658 2.713907 9.901159 10.195282 3.637620 1.429091 2.230568 11.438585 0.000000 5.688755 6.209307 1.113174 2.161538 2.802773 4.437395 3.015173 2.170240 2.166627 2.719502 2.720044 4.165826 4.845322 2.847925 3.311195 2.755644 4.921837 5.522781 3.883969 3.988833 4.346086 6.415427 5.295426 0.000000 6.744844 7.482524 2.176656 1.117059 2.148801 4.364007 3.118748 2.778245 2.841257 3.554881 2.151049 3.088046 4.386372 3.194163 2.690991 4.246800 5.642442 4.842911 4.545472 5.319120 5.400675 6.944108 6.694517 3.075273 0.000000 4.626050 5.117485 2.171954 2.850799 4.191671 6.201956 4.700338 1.116603 2.792437 4.266311 3.478752 5.480742 6.599597 2.133357 2.935586 2.191791 7.157118 6.692443 3.081394 3.018467 3.354177 8.640462 4.277422 3.075967 2.583317 0.000000 6.964444 7.194027 2.177665 2.745684 3.118596 4.259927 2.918271 2.895503 1.109833 2.187275 4.207609 4.499570 5.133271 4.252044 4.619015 3.530149 5.185745 4.430296 5.428460 4.926843 5.652544 6.620984 6.060257 3.080551 2.589745 2.643104 0.000000 6.328403 6.331403 2.203577 3.514062 3.921087 4.836118 3.463406 2.782062 1.104881 2.176600 4.735344 5.431717 5.859637 4.263543 5.058834 2.624634 5.281732 5.321853 5.192976 4.101313 5.088952 6.800139 5.081850 2.572298 3.810688 3.035210 1.781070 0.000000 8.760684 8.887324 3.507451 3.944760 3.326644 2.880726 2.164171 4.775004 2.189269 1.109303 5.395915 4.463400 4.295916 6.054271 6.300640 5.106690 3.280017 3.003240 7.235272 6.611679 7.443548 4.638291 7.660010 3.784230 4.236234 4.901505 2.434587 2.585555 0.000000 7.979193 8.155552 2.961456 3.682483 3.187290 3.093814 2.161025 4.310765 2.190066 1.110924 4.830300 4.425607 4.269882 5.420077 5.775067 4.474302 3.041897 3.965524 6.481745 5.927842 6.687301 4.554014 6.991334 2.699106 4.387230 4.833558 3.086602 2.416343 1.767801 0.000000 7.120328 8.198442 3.511515 2.195193 2.801639 5.023009 4.141370 4.048816 4.727078 5.059272 1.106229 2.836857 4.300338 3.500289 2.176199 5.512807 6.136366 5.942224 4.612474 6.285584 5.887283 7.223933 7.702810 3.734711 2.515367 4.326412 4.888678 5.650072 5.967613 5.555409 0.000000 6.270778 7.262898 2.787312 2.185190 2.849626 4.932521 3.873864 3.408911 4.180651 4.488666 1.108070 3.407960 4.503376 2.897655 2.195139 4.565621 5.672791 6.147521 3.898115 5.343411 5.026048 6.897822 6.728674 2.498168 3.078413 4.120105 4.726308 4.903176 5.553911 4.653407 1.783196 0.000000 9.560280 10.380094 4.490807 3.084003 2.181660 3.090433 3.036414 5.633378 4.787350 4.410436 3.597830 1.111259 2.226604 5.853338 4.878420 6.997749 4.544709 3.460256 7.180021 8.181283 8.208723 5.290062 9.584344 4.899720 3.074144 5.633220 4.661244 5.889080 4.873492 5.171091 3.086858 4.107950 0.000000 9.051118 9.976485 4.328243 2.986464 2.211464 3.411878 3.242275 5.480028 5.029198 4.632799 2.876509 1.106491 2.219841 5.401473 4.352626 6.789771 4.483611 4.414462 6.613754 7.867218 7.739268 5.259679 9.286532 4.365318 3.488713 5.798585 5.259947 6.058631 5.385764 5.077137 2.323898 2.965165 1.774353 0.000000 11.262712 11.969590 5.833799 4.780763 3.343149 2.237942 3.337169 7.266117 5.797065 4.767437 5.369348 2.231731 1.104642 7.655695 6.850019 8.377668 3.175511 2.657805 8.963878 9.701190 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6.188287 4.104985 3.724106 3.927912 5.714585 6.055519 7.311078 6.655541 2.538175 2.527374 5.542672 4.782262 7.463057 6.737207 1.777474 0.000000 4.185254 4.251740 2.608289 4.100447 5.008879 6.470295 5.017729 2.192836 3.060743 4.119120 4.551210 6.452977 7.117446 3.102738 4.376521 1.112021 6.776658 7.353175 3.455671 2.142657 3.055300 8.304300 3.162460 2.356236 4.636779 3.063929 3.832700 2.550056 4.892240 3.922988 5.652472 4.417991 7.072184 6.679978 8.172490 7.222179 5.018422 5.065043 0.000000 4.423991 4.249561 2.955563 4.378265 5.369257 6.822698 5.334801 2.200654 2.878682 4.277227 5.145981 6.865381 7.611336 3.515888 4.795281 1.104040 7.343842 7.361152 3.947536 2.162187 3.369671 8.883756 2.986879 3.336347 4.505119 2.384525 3.173941 2.196790 4.762668 4.427926 6.170667 5.372231 7.251125 7.277571 8.570442 7.956206 5.067895 5.653763 1.772762 0.000000 10.539675 10.775215 5.203610 5.296625 4.092962 2.188662 2.816366 6.706831 4.423209 2.876446 6.392314 4.574355 3.547344 7.679528 7.668772 7.073254 1.109664 2.791879 8.846532 8.535620 9.220728 2.174819 9.616918 4.985796 5.911820 7.106628 4.945543 4.847386 2.720822 2.625807 6.758252 6.189304 5.259543 5.345176 4.122275 3.666161 8.088592 8.490668 6.535263 6.985062 0.000000 10.083950 10.508340 4.920376 4.814380 3.591141 2.175073 2.723368 6.448666 4.678937 3.298187 5.536555 3.840390 2.819026 7.106426 6.926977 6.958942 1.109412 3.510430 8.224761 8.317844 8.776457 2.175366 9.489749 4.451088 5.651425 7.033265 5.379069 5.236521 3.707925 2.902704 5.830305 5.107516 4.775339 4.298845 3.598693 2.439435 7.500610 7.580511 6.330853 7.149065 1.777186 0.000000 11.951646 12.381521 6.285199 5.669980 4.263070 2.213733 3.499781 7.741440 5.589651 4.341213 6.782539 3.957969 2.882976 8.577111 8.121518 8.584441 2.830955 1.105174 9.920036 10.050255 10.561815 2.822238 11.279661 6.511765 5.830180 7.779193 5.532164 6.388455 3.986856 4.867025 6.704642 6.970135 3.998335 4.921470 2.575991 3.656864 8.177172 8.961857 8.394876 8.453041 3.163547 3.855718 0.000000 10.855672 11.123995 5.289495 5.048497 3.883423 2.214979 2.814834 6.668513 4.266563 3.069831 6.411654 4.234772 3.548583 7.742469 7.574621 7.315342 2.828915 1.106864 9.048248 8.809993 9.491155 3.521623 9.944501 5.610289 5.167182 6.655780 4.164120 4.918132 2.412136 3.694085 6.598125 6.651526 4.361138 5.302004 3.744004 4.341537 7.631469 8.534580 7.161158 7.027055 2.599795 3.809879 1.786285 0.000000 10.689172 11.163318 5.123486 4.385284 3.202245 2.204411 2.748358 6.439318 4.488371 3.625186 5.603945 3.111943 2.786751 7.269812 6.790727 7.427711 3.530361 1.105595 8.635628 8.845784 9.304205 4.153697 10.103733 5.603208 4.302230 6.312436 4.190141 5.407801 3.379434 4.481381 5.533401 6.027721 2.872502 4.198319 2.762491 3.842886 6.691040 7.697141 7.435327 7.283551 3.804506 4.353305 1.787038 1.788597 0.000000 2.795654 4.213238 4.673233 4.962578 6.373480 8.661512 7.272115 3.559215 6.065608 7.212990 4.086355 7.240480 8.513834 2.158146 2.738769 4.061000 9.419141 9.626523 1.094836 3.480792 2.207490 10.813873 4.425679 4.705132 5.172943 4.022414 6.382131 6.237912 8.168692 7.373956 4.773040 4.185267 7.597689 6.904165 9.435166 8.568098 3.275608 2.385437 4.473396 5.040299 9.641142 8.877418 10.610642 9.865992 9.328846 0.000000 12.728648 13.095026 7.178781 6.807200 5.339312 2.935795 4.365645 8.728763 6.520667 5.015196 7.767619 5.088921 3.615634 9.544459 9.204295 9.345229 2.209222 2.875071 10.799881 10.810539 11.369451 1.105029 11.976462 7.063394 7.276650 9.014032 6.801680 7.136056 4.745959 5.045243 7.794989 7.635509 5.525772 5.821100 3.482170 3.751300 9.500905 9.954278 8.893471 9.284028 2.533063 3.108994 2.262949 3.143251 3.885435 11.487038 0.000000 12.343146 12.871850 6.954080 6.399857 4.919939 2.878779 4.273232 8.510332 6.679370 5.255261 7.040180 4.375791 2.831149 9.063804 8.558879 9.250308 2.203113 3.523468 10.275709 10.631399 10.998910 1.105748 11.871860 6.684353 7.020216 8.928016 7.096461 7.398898 5.361391 5.198175 6.955519 6.757511 4.993273 4.815973 2.750538 2.504413 8.961164 9.153522 8.743969 9.400259 3.106148 2.560282 3.097607 4.165547 4.361166 10.830356 1.786389 0.000000 12.529743 12.876765 7.285962 7.103404 5.720756 3.567127 4.749483 8.831177 6.786077 5.259646 7.883122 5.600125 4.143685 9.563822 9.325515 9.285406 2.193979 4.153900 10.705848 10.685763 11.225874 1.105667 11.798270 6.900159 7.799193 9.320426 7.327946 7.272881 5.217177 4.919383 8.021399 7.504358 6.312931 6.116014 4.315924 3.810904 9.816645 9.977623 8.647019 9.338773 2.523549 2.489793 3.842997 4.360669 5.199301 11.362137 1.781905 1.784029 0.000000 3.275747 2.101364 5.751613 7.137472 8.271865 9.795931 8.314659 4.608401 5.957560 7.244401 7.462045 9.725546 10.517256 5.167904 6.681259 3.191632 10.138987 10.444019 4.674494 2.278940 3.299572 11.670425 1.090790 5.813181 7.304365 4.863439 6.296509 5.169701 7.736863 7.140067 8.517040 7.514965 10.167957 9.955196 11.529993 10.711884 7.036985 7.174342 3.529305 3.129733 9.739708 9.775231 11.523824 10.081918 10.406513 5.503577 12.162291 12.192700 11.979781 0.000000 C21H27NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,18,17,15,11,9,10,12,13,16,19,23,14,20,4,3,5,8,7,21,6,2,1/CRV:11.3,12.3,13.3,14.3,17.3,19.3,20.3,22.2/rA:50ON2CCC3CC3CCCCCCC3CCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s4;;s5s6;s3;s3;s7s9;s4;s5;s6s12;s8;s11s14;s8;s6;s6;s14;s16;s1s19s20;s17;s2s20;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7019854 0.1129886 0.1028964 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= 18528 NPrTT= 93229 LenC2= 15847 LenP2D= 49894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.87D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 269 270 270 270 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.647771763086 -944.754882827992 -0.107111064906 -944.979764034816 -0.224881206824 -944.309572513861 0.670191520955 -944.978531431313 -0.668958917451 -945.065777030473 -0.087245599160 -945.066681834524 -0.000904804051 -945.066794086940 -0.000112252416 -945.066861543927 -0.000067456987 -945.067261035238 -0.000399491310 -945.067260908807 0.000000126431 -945.067261381178 -0.000000472371 -945.067261807820 -0.000000426642 -945.067261848908 -0.000000041089 -945.067261852070 -0.000000003161 -945.067261852361 -0.000000000291 -945.067261852409 -0.000000000048 -945.067261852439 -0.000000000030 -945.067261852 18 9.401469763736e+02 -6.024883847950e+03 2.224838527502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 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= 40470 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519707. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.91D+02 1.34D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.54D+02 4.14D+00. 150 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.23D+00 8.70D-02. 150 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 4.53D-04 1.23D-03. 75 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 6.15D-08 2.38D-05. 5 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 5.58D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.35D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 682 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.302 -12.678 228.425 -6.780 -3.301 154.380 489.481 -33.095 451.003 -29.638 -6.082 284.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6424.800S 2018-02-13T22:03:04.000+01:00 -18.83353 -14.04089 -9.96169 -9.93298 -9.92789 -9.92319 -9.91602 -9.91474 -9.91423 -9.90957 -9.90908 -9.90847 -9.90836 -9.90022 -9.89936 -9.89826 -9.89353 -9.89336 -9.89097 -9.88999 -9.88830 -9.88169 -9.88116 -1.02141 -0.79606 -0.78982 -0.77902 -0.74833 -0.72594 -0.70392 -0.69226 -0.68282 -0.65516 -0.64002 -0.63359 -0.59767 -0.58582 -0.56910 -0.55245 -0.54908 -0.54236 -0.52090 -0.51205 -0.48114 -0.46777 -0.45878 -0.44246 -0.43414 -0.41934 -0.41319 -0.40910 -0.40481 -0.39643 -0.39038 -0.38569 -0.38389 -0.37880 -0.36805 -0.36428 -0.35992 -0.35099 -0.34781 -0.34142 -0.33474 -0.33430 -0.32855 -0.31977 -0.31540 -0.31469 -0.31244 -0.30371 -0.29979 -0.29069 -0.28913 -0.28154 -0.27645 -0.27222 -0.26602 -0.25792 -0.25761 -0.25147 -0.24751 -0.19200 -0.18860 -0.07601 -0.01731 -0.00667 0.01614 0.04964 0.06733 0.07219 0.07824 0.08366 0.08650 0.09642 0.10033 0.10618 0.11196 0.11538 0.11638 0.12034 0.12343 0.12746 0.13045 0.13375 0.13418 0.13597 0.14229 0.14589 0.15165 0.15432 0.15809 0.16104 0.16193 0.16853 0.17268 0.17666 0.17922 0.18398 0.19015 0.19376 0.19693 0.20132 0.20390 0.20709 0.21195 0.21867 0.22086 0.22692 0.22951 0.23700 0.23865 0.24089 0.25007 0.25238 0.25753 0.26418 0.26881 0.27417 0.27549 0.27930 0.29285 0.29884 0.30684 0.30923 0.31627 0.32330 0.32778 0.33079 0.34053 0.34475 0.35013 0.35257 0.35633 0.36162 0.37126 0.37624 0.38254 0.38750 0.39332 0.39735 0.39985 0.40672 0.41672 0.41887 0.42492 0.43019 0.43402 0.44402 0.45463 0.46108 0.46504 0.47152 0.47603 0.48091 0.48531 0.49225 0.49774 0.50126 0.50973 0.51742 0.52291 0.52567 0.53826 0.54121 0.56200 0.56614 0.57347 0.58230 0.59128 0.59628 0.60013 0.62088 0.63344 0.64161 0.64645 0.66458 0.68100 0.68968 0.69586 0.70990 0.72474 0.74656 0.75427 0.78240 0.79006 0.79880 0.82954 0.85294 0.85838 0.86216 0.88591 0.91293 0.92270 0.92828 0.93249 0.94952 0.96144 0.96322 0.98047 0.99390 0.99642 1.00451 1.01096 1.02294 1.03449 1.04763 1.05418 1.07049 1.07610 1.08838 1.10198 1.11184 1.11817 1.12410 1.13459 1.14608 1.16544 1.16700 1.17245 1.18569 1.19385 1.20777 1.21792 1.23189 1.24196 1.25923 1.28595 1.30873 1.33464 1.34613 1.35920 1.37043 1.41332 1.42540 1.44558 1.46163 1.52765 1.56873 1.64709 1.75167 22.34428 22.44259 22.51989 22.55765 22.57684 22.59475 22.60293 22.61811 22.62461 22.64145 22.65424 22.67316 22.67736 22.69301 22.70205 22.70240 22.72534 22.73872 22.75322 22.77119 22.83751 31.43687 41.51669 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 O N 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 -0.219673 -0.021261 -0.077537 -0.181211 0.192337 0.268635 0.229230 -0.275718 -0.520165 -0.576492 -0.470432 -0.596442 -0.542413 0.569165 -0.643380 -0.556307 -0.432969 -0.780990 -0.606824 0.162473 0.174800 -0.732052 -0.425664 0.228880 0.216276 0.240646 0.212782 0.231430 0.221440 0.218361 0.213390 0.231971 0.218129 0.218841 0.213278 0.214348 0.218744 0.237882 0.232443 0.231299 0.202937 0.207429 0.220311 0.206356 0.227777 0.262003 0.217370 0.228491 0.215901 0.274176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.219673 -0.021261 0.151342 0.035065 0.192337 0.268635 0.229230 -0.035072 -0.075953 -0.136691 -0.025071 -0.159472 -0.114787 0.569165 -0.186755 -0.092565 -0.022604 -0.126547 -0.344820 0.162473 0.174800 -0.070290 -0.151488 0.00000 -2.27691631e+00 4.37707907e-02 4.42807941e-01 3.12301966e+02 -1.26782023e+01 2.28424964e+02 -6.78023638e+00 -3.30095093e+00 1.54379824e+02 -8.9312 -3.8922 0.0001 0.0007 0.0009 5.7730 22.4186 44.5784 59.7090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1883 44.5351 59.6178 80.2501 95.7797 110.1374 128.2687 136.3810 174.4116 195.6406 205.0334 215.4431 232.3925 246.1005 255.7530 266.8390 285.7708 312.5190 335.6697 340.1573 347.1508 366.5766 395.3930 418.0600 418.7190 447.0722 475.7760 504.4314 520.2708 535.9219 557.7547 585.3652 603.0525 613.7462 674.8988 675.9113 694.9633 718.2511 756.7804 770.3211 778.8544 787.2271 794.6678 831.9082 843.0403 852.4830 858.0666 865.5938 886.8096 905.1657 909.9888 931.6958 946.6858 959.8391 979.0060 980.6116 991.9980 1009.0483 1016.8309 1023.7742 1044.4674 1055.9716 1063.9887 1076.2560 1091.5452 1098.4931 1103.9347 1104.7880 1132.4450 1136.5914 1141.3232 1161.9135 1173.1728 1183.1272 1184.6576 1191.0413 1201.1188 1210.0763 1219.7396 1226.4990 1238.7147 1253.0826 1256.4151 1275.0256 1278.0087 1286.5176 1295.5544 1299.9445 1301.4770 1309.1820 1313.3708 1318.5623 1328.3941 1330.5128 1334.7977 1343.7676 1354.5597 1366.1700 1376.1845 1379.0052 1392.3504 1448.4138 1455.0809 1457.6939 1458.9598 1463.9601 1464.9586 1467.7929 1469.3115 1472.3526 1477.5689 1479.6956 1484.5033 1489.0584 1605.1697 1624.8106 1682.6647 2886.4480 2896.3443 2933.3571 2942.6310 2946.2040 2947.1482 2949.3068 2959.9818 2970.5213 2971.6466 2979.1100 2981.6046 2990.3786 2996.2848 3011.6681 3015.5439 3033.3611 3042.4622 3045.7748 3050.5144 3058.2916 3065.3975 3068.5258 3070.8794 3077.2001 3148.4799 3202.4450 4.7403 3.3808 3.9091 2.7044 3.5115 2.4354 2.7804 2.9087 2.5465 3.1711 2.3970 1.1429 2.1962 2.4137 2.0460 2.4603 2.2365 3.1207 2.7742 2.7255 2.7007 2.2424 3.9276 3.8626 3.4732 3.2321 3.4366 3.1089 3.0524 3.2175 2.8524 6.2522 2.9781 4.1213 4.6538 3.0478 2.5795 4.4585 6.4022 4.4474 1.3207 2.5008 1.7653 2.1983 1.7872 1.7981 1.4981 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