Gaussian 09 GINC-KIMIK2066 CBGUSER 000071532 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 338.25099999999975 1 1 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9471.inp" -scrdir="/scratch/" chk=000071532.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071532 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 14 14 18 19 5 6 12 13 7 9 28 8 10 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 42 43 44 15 16 17 45 18 20 19 21 22 23 24 46 25 47 26 48 27 49 26 50 27 51 52 53 1.4238 1.3666 1.2236 1.3752 1.3751 1.543 1.5431 1.5273 1.5417 1.5377 1.5391 1.0951 1.5377 1.539 1.095 1.5342 1.0962 1.0954 1.0954 1.0962 1.5366 1.0959 1.0953 1.5365 1.0983 1.0963 1.0986 1.0942 1.0896 1.0943 1.0908 1.0943 1.0941 1.4987 1.5073 1.5073 1.0988 1.3988 1.403 1.3988 1.403 1.3977 1.3977 1.3954 1.087 1.3955 1.0868 1.3938 1.0868 1.3939 1.0869 1.393 1.0861 1.3931 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 5 5 5 6 6 12 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 4 4 4 42 42 43 1 1 2 14 14 14 16 16 17 15 15 18 15 15 19 3 3 16 3 3 17 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 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 13 13 13 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 14 19 6 12 13 12 13 13 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 42 43 44 43 44 44 2 15 15 16 17 45 17 45 45 18 20 20 19 21 21 16 22 22 17 23 23 24 46 46 25 47 47 26 48 48 27 49 49 26 50 50 27 51 51 24 52 52 25 53 53 115.7208 118.3337 99.9687 114.8072 111.2433 114.8132 111.2465 104.9617 102.7911 109.596 108.8205 110.4133 113.1788 111.6351 102.7892 109.5887 108.8497 110.4104 113.1941 111.6053 105.6391 110.5912 112.5295 109.8991 111.8349 106.4001 105.6499 112.4935 110.5892 111.8562 109.9016 106.4037 113.1013 110.698 106.0496 111.0891 110.6068 104.8628 113.1061 109.3639 110.821 108.4072 110.6103 104.1096 110.0223 109.0611 107.4773 113.7779 108.8613 107.4246 108.0296 111.317 108.0314 109.3604 110.6817 109.4104 110.7187 107.9866 107.9824 109.7078 109.714 110.7047 126.137 109.81 124.053 110.3278 110.2471 109.868 112.1043 107.0964 107.0824 120.5312 120.5049 118.9585 120.5324 120.5089 118.9535 123.3542 116.1614 120.4844 123.3554 116.157 120.4875 120.5314 120.8594 118.5996 120.5384 120.8851 118.5647 120.0382 120.4412 119.5198 120.0393 120.442 119.5179 120.019 119.9722 120.0077 120.0164 119.9679 120.0145 119.9646 120.0159 120.0194 119.9616 120.0191 120.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 19 19 18 18 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 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 14 14 17 17 45 45 14 14 16 16 45 45 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 3 3 16 16 3 3 17 17 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 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 14 14 18 18 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 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 15 16 22 17 23 7 9 28 7 9 28 7 9 28 8 10 29 8 10 29 8 10 29 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 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 16 17 45 16 17 45 18 20 18 20 18 20 19 21 19 21 19 21 3 22 3 22 24 46 24 46 3 23 3 23 25 47 25 47 26 48 26 48 27 49 27 49 26 50 26 50 27 51 27 51 24 52 24 52 25 53 25 53 22 52 22 52 23 53 23 53 57.7842 -176.7699 -60.6056 0.0012 179.9775 9.4148 -170.518 -9.4448 170.4859 -45.5419 71.8761 -165.7933 -168.9535 -51.5355 70.7952 72.0447 -170.5373 -48.2067 45.5305 -71.8799 165.8121 168.9379 51.5275 -70.7805 -72.0537 170.5359 48.2279 -62.7186 57.3639 177.5091 -177.7939 -57.7114 62.4339 59.7399 179.8224 -60.0323 -55.2914 64.8321 -175.4199 55.2218 175.3454 -64.9067 179.9698 -59.9066 59.8413 28.4736 -90.3912 150.7679 -88.3636 152.7716 33.9307 145.6717 26.8069 -92.034 -57.3705 68.0341 -178.7611 55.1644 -179.431 -66.2262 -178.0074 -52.6028 60.602 -28.4479 -150.7544 90.4251 88.3786 -33.9278 -152.7483 -145.6868 92.0067 -26.8137 57.3829 178.303 -67.4861 -55.1442 65.7759 179.9868 178.0323 -61.0476 53.1633 -0.0147 122.6993 -119.3435 119.3088 -117.9772 -0.02 -122.7533 -0.0393 117.9179 160.4937 37.784 -81.9721 35.3 -87.4097 152.8341 -80.7223 156.5681 36.8119 -161.0294 -37.7937 82.7727 77.5099 -159.2545 -38.6881 -36.0463 87.1893 -152.2443 -117.825 117.8168 0.0289 62.1519 -62.2062 -179.9942 -134.8862 45.9674 -11.6019 169.2517 105.5676 -73.5788 134.9043 -45.9427 11.5746 -169.2723 -105.6034 73.5497 1.6552 -178.4149 -179.1853 0.7446 178.7381 -0.1191 -0.4216 -179.2788 -1.5966 178.4756 179.2374 -0.6904 -178.7982 -0.0688 0.3681 179.0975 179.3604 -0.3211 -0.5743 179.7441 -179.3697 0.2979 0.5631 -179.7693 -0.0739 -179.6952 178.8088 -0.8126 0.0838 179.6754 -178.6746 0.917 0.0692 -179.8469 179.7537 -0.1624 -0.1023 179.8508 -179.7731 0.1801 0.2525 -179.8313 179.8737 -0.2102 -0.2188 179.8281 -179.8102 0.2367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19224 LenP2D= 59201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.44D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00258 0.00291 0.00370 0.00490 0.00501 0.01143 0.01384 0.01455 0.01571 0.01736 0.01795 0.01999 0.02074 0.02102 0.02111 0.02123 0.02127 0.02142 0.02145 0.02146 0.02165 0.02166 0.02166 0.02170 0.02176 0.02181 0.02428 0.02745 0.02845 0.03057 0.03408 0.03892 0.04016 0.04181 0.04588 0.04666 0.04727 0.04783 0.04834 0.05109 0.05186 0.05256 0.05513 0.05608 0.05619 0.05704 0.05777 0.05845 0.06212 0.06460 0.06626 0.06873 0.07175 0.07205 0.07340 0.07489 0.08013 0.08164 0.08331 0.09102 0.09458 0.10030 0.10118 0.11581 0.13974 0.14322 0.15542 0.15624 0.15938 0.15982 0.15994 0.15997 0.15999 0.16001 0.16004 0.16014 0.16020 0.16034 0.16102 0.16223 0.16676 0.17702 0.18493 0.19607 0.21968 0.22000 0.22364 0.22631 0.22686 0.23836 0.24137 0.24525 0.24819 0.25073 0.25717 0.26102 0.26479 0.26613 0.27229 0.28085 0.28492 0.28801 0.28852 0.29118 0.30388 0.30708 0.31121 0.32377 0.33326 0.33753 0.33919 0.33929 0.34108 0.34121 0.34149 0.34183 0.34213 0.34238 0.34249 0.34255 0.34326 0.34342 0.34350 0.34390 0.34487 0.34829 0.35164 0.35180 0.35196 0.35218 0.35268 0.35277 0.35281 0.35402 0.35552 0.39061 0.40467 0.41830 0.41936 0.42069 0.44731 0.44841 0.45872 0.46018 0.46192 0.46365 0.46412 0.46671 0.47846 0.49118 0.49496 0.91241 RFO step: Lambda=-1.15948085D-07. 1 2 0.00098260 0.00000047 0.00000025 0.00000011 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 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 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1.94488 1.93868 1.91552 2.09365 2.12547 2.06292 2.08545 2.13069 2.06625 2.13144 2.02522 2.12646 2.13602 2.02828 2.11878 2.11071 2.08048 2.09198 2.11082 2.07375 2.09857 2.07798 2.07970 2.12544 2.08269 2.07481 2.12550 2.08911 2.09684 2.09723 2.08831 2.09886 2.09590 2.09888 2.08734 2.09690 2.09908 2.08646 2.09743 1.32412 -2.81354 -0.74273 0.04619 -3.05155 -0.28156 2.84722 0.28027 -2.84512 -0.82949 1.24739 -2.92333 -2.97442 -0.89754 1.21492 1.20315 -3.00315 -0.89069 0.82550 -1.25360 2.91900 2.96703 0.88793 -1.22266 -1.20841 2.99568 0.88508 -1.11176 0.98783 3.09285 -3.10625 -1.00666 1.09835 1.03209 3.13168 -1.04649 -0.97328 1.12701 -3.07335 0.93648 3.03677 -1.16360 3.12564 -1.05725 1.02556 0.52011 -1.59657 2.62722 -1.52233 2.64417 0.58478 2.53868 0.42201 -1.63739 -1.03936 1.12416 -3.13152 0.92518 3.08870 -1.16698 -3.11333 -0.94981 1.07770 -0.51129 -2.61678 1.60807 1.53297 -0.57251 -2.63085 -2.52889 1.64881 -0.40953 1.04928 -3.13296 -1.11322 -0.91680 1.18414 -3.07930 3.12179 -1.06046 0.95929 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-0.00088 -0.00098 -0.00065 -0.00067 -0.00058 -0.00067 -0.00069 -0.00060 -0.00069 -0.00072 -0.00063 0.00033 0.00034 0.00015 0.00017 0.00018 -0.00002 0.00011 0.00011 -0.00008 0.00026 0.00024 0.00047 0.00022 0.00020 0.00043 0.00026 0.00024 0.00047 0.00028 0.00011 0.00019 0.00022 0.00005 0.00013 0.00019 0.00003 0.00011 0.00093 0.00077 0.00088 0.00089 0.00073 0.00084 0.00093 0.00077 0.00088 -0.00041 -0.00018 -0.00030 -0.00027 -0.00004 -0.00016 -0.00025 -0.00003 -0.00015 0.00073 0.00054 0.00101 0.00061 0.00042 0.00090 0.00065 0.00046 0.00093 -0.00127 -0.00111 -0.00155 -0.00122 -0.00106 -0.00150 -0.00139 -0.00124 -0.00167 -0.00016 0.00005 0.00008 -0.00020 0.00001 0.00004 0.00061 0.00028 0.00021 -0.00012 0.00037 0.00004 -0.00035 -0.00026 0.00002 0.00010 -0.00025 -0.00016 -0.00060 -0.00039 -0.00028 -0.00007 0.00028 0.00045 -0.00005 0.00013 0.00016 0.00019 0.00007 0.00011 -0.00025 -0.00008 -0.00017 0.00001 0.00034 0.00018 0.00014 -0.00002 0.00002 -0.00003 -0.00002 -0.00006 0.00009 0.00013 -0.00009 -0.00004 0.00013 0.00013 -0.00006 -0.00005 -0.00010 -0.00010 0.00007 0.00007 -0.00002 -0.00010 0.00002 -0.00005 -0.00001 -0.00001 -0.00006 -0.00006 -0.00003 0.00004 -0.00003 0.00004 2.80509 2.69004 2.35325 2.68002 2.66174 2.96786 2.96737 2.87399 2.88610 2.93813 2.91234 2.08508 2.93860 2.91682 2.08478 2.96479 2.08262 2.08134 2.08157 2.08260 2.93422 2.08727 2.08605 2.91901 2.08700 2.08552 2.08977 2.08122 2.06832 2.08132 2.07140 2.08077 2.08087 2.90651 2.87543 2.89738 2.08686 2.67113 2.67264 2.67799 2.67474 2.66288 2.66807 2.66587 2.07331 2.66651 2.07235 2.66353 2.06671 2.66211 2.06692 2.67668 2.06815 2.67921 2.06903 2.06880 2.06911 2.00486 2.05519 1.73821 1.99784 1.93217 2.00254 1.93056 1.86239 1.78201 1.90975 1.87888 1.95755 1.98431 1.94191 1.78226 1.91030 1.87826 1.95938 1.98413 1.94020 1.83960 1.94886 1.91364 1.94673 1.95469 1.86181 1.84224 1.91442 1.94840 1.95197 1.94772 1.86055 1.95222 1.95159 1.88127 1.92089 1.90317 1.85092 1.94775 1.87818 1.95027 1.91412 1.92346 1.84653 1.91667 1.84648 1.87793 1.98216 1.90111 1.93628 1.89386 1.94322 1.89585 1.90724 1.91300 1.91044 1.93137 1.89762 1.89838 1.91168 1.91108 1.91357 2.12434 1.92443 2.23345 1.92686 1.86327 1.87151 1.94493 1.93887 1.91552 2.09359 2.12545 2.06299 2.08534 2.13075 2.06630 2.13149 2.02522 2.12640 2.13608 2.02827 2.11872 2.11066 2.08053 2.09199 2.11079 2.07373 2.09862 2.07797 2.07968 2.12547 2.08269 2.07480 2.12550 2.08913 2.09686 2.09720 2.08832 2.09888 2.09588 2.09891 2.08736 2.09685 2.09911 2.08647 2.09740 1.32368 -2.81394 -0.74319 0.04690 -3.05088 -0.28081 2.84777 0.27975 -2.84568 -0.82971 1.24703 -2.92352 -2.97470 -0.89797 1.21467 1.20291 -3.00355 -0.89091 0.82546 -1.25373 2.91893 2.96712 0.88792 -1.22260 -1.20837 2.99562 0.88510 -1.11265 0.98701 3.09193 -3.10725 -1.00758 1.09734 1.03114 3.13080 -1.04746 -0.97393 1.12634 -3.07394 0.93581 3.03608 -1.16420 3.12495 -1.05797 1.02493 0.52044 -1.59623 2.62737 -1.52216 2.64435 0.58476 2.53879 0.42212 -1.63747 -1.03911 1.12440 -3.13105 0.92540 3.08890 -1.16655 -3.11307 -0.94957 1.07816 -0.51102 -2.61667 1.60827 1.53319 -0.57246 -2.63071 -2.52870 1.64883 -0.40942 1.05022 -3.13219 -1.11233 -0.91591 1.18487 -3.07846 3.12272 -1.05968 0.96017 -0.00587 2.07505 -2.12560 2.11218 -2.09008 -0.00755 -2.08569 -0.00477 2.07776 2.81253 0.74918 -1.41816 0.63190 -1.43145 2.68439 -1.39160 2.82824 0.66090 -2.85550 -0.75208 1.39609 1.34811 -2.83166 -0.68348 -0.67790 1.42551 -2.70950 -2.63213 1.53435 -0.51769 0.55674 -1.55997 2.67119 -1.64614 1.44269 0.42131 -2.77304 2.56316 -0.63119 1.68425 -1.41365 -0.42094 2.76435 -2.57613 0.60916 -0.08926 3.06610 3.10322 -0.02461 -3.07195 0.06453 0.01778 -3.12893 0.08861 -3.06997 -3.09507 0.02953 3.07974 -0.07168 -0.01861 3.11316 -3.11800 0.01171 0.01063 3.14033 3.11063 -0.01047 -0.01498 -3.13608 0.00261 -3.14070 -3.13383 0.00605 -0.00647 3.11912 -3.13810 -0.01251 0.01056 3.13978 -3.11882 0.01039 -0.01093 -3.13035 3.10955 -0.00987 -0.01708 3.13696 3.12623 -0.00292 0.02153 3.14080 -3.10409 0.01518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.004365 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.447691e-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 R55 R56 R57 1 1 2 3 3 4 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 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 14 14 18 19 5 6 12 13 7 9 28 8 10 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 42 43 44 15 16 17 45 18 20 19 21 22 23 24 46 25 47 26 48 27 49 26 50 27 51 52 53 1.4845 1.4234 1.2453 1.4183 1.4086 1.5705 1.5704 1.5208 1.5272 1.5548 1.5411 1.1034 1.555 1.5435 1.1032 1.5689 1.1021 1.1014 1.1015 1.1021 1.5526 1.1045 1.1039 1.5448 1.1044 1.1036 1.1058 1.1013 1.0945 1.1014 1.0961 1.1011 1.1012 1.5381 1.5216 1.5332 1.1043 1.4135 1.4143 1.4171 1.4154 1.4091 1.4119 1.4107 1.0972 1.4111 1.0967 1.4095 1.0937 1.4087 1.0938 1.4165 1.0944 1.4178 1.0949 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 18 5 5 5 6 6 12 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 4 4 4 42 42 43 1 1 2 14 14 14 16 16 17 15 15 18 15 15 19 3 3 16 3 3 17 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 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 13 13 13 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 14 19 6 12 13 12 13 13 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 42 43 44 43 44 44 2 15 15 16 17 45 17 45 45 18 20 20 19 21 21 16 22 22 17 23 23 24 46 46 25 47 47 26 48 48 27 49 49 26 50 50 27 51 51 24 52 52 25 53 53 114.8545 117.7459 99.5905 114.4626 110.7098 114.7371 110.6138 106.7089 102.1053 109.4064 107.6627 112.1709 113.6884 111.2558 102.1136 109.4582 107.6123 112.2579 113.6862 111.1676 105.4068 111.6507 109.6452 111.542 112.0009 106.669 105.5519 109.6794 111.6398 111.8362 111.5983 106.6077 111.8663 111.8053 107.7827 110.0595 109.0503 106.0477 111.6171 107.6031 111.7455 109.674 110.1914 105.796 109.8124 105.7869 107.5822 113.5735 108.9339 110.9543 108.5087 111.341 108.6273 109.2729 109.6054 109.4615 110.6605 108.7284 108.7733 109.5301 109.4968 109.6322 121.7112 110.2594 127.9737 110.4119 106.7711 107.2179 111.4335 111.078 109.7513 119.9575 121.7804 118.1963 119.4873 122.0796 118.3874 122.1225 116.0364 121.8369 122.3847 116.2116 121.397 120.935 119.2029 119.8614 120.9413 118.8172 120.239 119.0597 119.158 121.7788 119.3294 118.8777 121.7821 119.6974 120.1399 120.1626 119.6515 120.256 120.0861 120.257 119.5959 120.1433 120.2683 119.5455 120.1739 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 19 19 18 18 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 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 14 14 17 17 45 45 14 14 16 16 45 45 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 3 3 16 16 3 3 17 17 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 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 14 14 18 18 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 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 15 16 22 17 23 7 9 28 7 9 28 7 9 28 8 10 29 8 10 29 8 10 29 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 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 16 17 45 16 17 45 18 20 18 20 18 20 19 21 19 21 19 21 3 22 3 22 24 46 24 46 3 23 3 23 25 47 25 47 26 48 26 48 27 49 27 49 26 50 26 50 27 51 27 51 24 52 24 52 25 53 25 53 22 52 22 52 23 53 23 75.8663 -161.2042 -42.5552 2.6467 -174.841 -16.1321 163.134 16.0582 -163.0136 -47.5262 71.4704 -167.4946 -170.4218 -51.4252 69.6097 68.9357 -172.0676 -51.0327 47.2979 -71.8258 167.2462 169.9985 50.8747 -70.0533 -69.2366 171.6396 50.7116 -63.6991 56.5985 177.207 -177.9752 -57.6776 62.9309 59.1346 179.4322 -59.9593 -55.7648 64.5731 -176.0902 53.6562 173.9941 -66.6692 179.0858 -60.5762 58.7605 29.8001 -91.4765 150.5288 -87.2233 151.5001 33.5054 145.4557 24.1792 -93.8155 -59.551 64.4096 -179.4228 53.0089 176.9695 -66.863 -178.3806 -54.42 61.7476 -29.2949 -149.9304 92.1358 87.8329 -32.8025 -150.7364 -144.8949 94.4696 -23.4642 60.1195 -179.5055 -63.7827 -52.529 67.846 -176.4311 178.8653 -60.7597 54.9632 -0.3131 118.902 -121.7707 121.0342 -119.7506 -0.4234 -119.4869 -0.2718 119.0555 161.1044 42.8944 -81.3127 36.1702 -82.0399 153.7531 -79.7698 162.0202 37.8131 -163.5356 -43.0273 80.0785 77.3109 -162.1809 -39.075 -38.7615 81.7467 -155.1475 -150.8011 87.9086 -29.6659 31.9102 -89.3801 153.0454 -94.352 82.644 24.1275 -158.8765 146.8374 -36.1666 96.5203 -80.981 -24.1191 158.3796 -147.5868 34.9119 -5.0796 175.6966 177.8178 -1.406 -176.0255 3.6714 1.0215 -179.2816 5.0679 -175.9077 -177.3386 1.6858 176.4707 -4.1024 -1.057 178.3699 -178.6678 0.6607 0.6006 179.9291 178.2246 -0.5985 -0.8571 -179.6803 0.1445 -179.9563 -179.5504 0.3488 -0.378 178.7048 -179.7969 -0.714 0.611 179.9017 -178.6992 0.5915 -0.6249 -179.3502 178.1628 -0.5624 -0.9779 179.7353 179.1229 -0.1638 1.235 179.9522 -177.8494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.25099999999975 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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 1 -21.1050 -0.9380 1.7250 21.1961 -29.7951 -126.9971 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0.1080978 0.0911057 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= 309 310 310 310 311 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19262 LenP2D= 59170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.20D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 310 310 310 310 311 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1170.22601913406 -1170.20756707752 0.018452056535 -1170.52389151610 -0.316324438579 -1170.55816067089 -0.034269154783 -1170.68432908407 -0.126168413178 -1170.68909934190 -0.004770257836 -1170.69049327728 -0.001393935378 -1170.69075746108 -0.000264183796 -1170.69077086677 -0.000013405695 -1170.69107760021 -0.000306733435 -1170.69109752317 -0.000019922962 -1170.69109109132 0.000006431844 -1170.69109860705 -0.000007515723 -1170.69109884818 -0.000000241128 -1170.69109885389 -0.000000005710 -1170.69109885425 -0.000000000364 -1170.69109885436 -0.000000000110 -1170.69109885426 0.000000000095 -1170.69109885 18 1.166356988828e+03 -7.721693126800e+03 2.875591187577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.30334297e+00 -3.69034542e-01 6.78680653e-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 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 -0.004201398 -0.000439745 0.028340263 -0.012100874 0.005751620 -0.035010327 0.019429090 -0.005406454 -0.001446476 -0.011629555 -0.010387210 0.004777961 0.011827875 0.001952198 -0.002317978 0.009286976 0.009970499 0.003106009 -0.007100743 -0.002196542 -0.012105828 -0.011505114 0.007444605 0.002499581 -0.013017280 -0.010125700 -0.008841242 0.002832842 -0.003854510 0.011443130 -0.027657879 0.008376361 -0.016308064 0.001586089 0.005794758 -0.003588070 0.008013622 0.004573351 -0.000063122 0.034401105 -0.004392854 0.014838402 0.008219654 -0.002138573 0.014579211 -0.005568330 0.000674248 -0.002066672 -0.005999999 0.002066273 -0.001662202 0.000331571 0.017581702 -0.000555715 -0.004708491 -0.014695146 -0.001193898 0.000740176 0.001738491 0.001475899 0.001386618 -0.002390983 0.000906629 0.011832068 0.001152676 -0.002173924 0.010268892 -0.006099827 -0.002297033 -0.009359885 0.011638301 0.001731557 -0.013337765 -0.007219698 0.001550239 0.009106317 0.003593161 -0.001760936 0.007324817 -0.006642361 -0.001939912 -0.000117410 -0.004811889 -0.001743291 -0.001979791 -0.000292660 0.004643087 -0.002166930 -0.000477434 -0.004879816 0.004498962 -0.002448696 -0.001878297 0.002638565 0.002033004 0.003997767 -0.003992081 0.003599797 0.000970117 0.002606891 -0.004754797 0.004253454 0.003547904 0.001827269 -0.002324833 -0.003446270 0.004416307 0.000654769 0.002292853 -0.004883830 0.003565666 0.000624892 0.003553912 -0.006925487 -0.001019177 -0.004189112 -0.000910440 0.003453525 0.000542498 0.000677392 -0.002293723 -0.001209243 0.003623037 -0.001106386 0.003376370 -0.002629407 -0.001152053 -0.003655994 -0.001325999 -0.002844195 -0.000736282 0.003230644 -0.006935338 0.001414194 0.005492124 -0.007152575 -0.000824114 0.001486005 -0.006672946 0.003688872 0.001910968 0.003737981 -0.004851189 -0.000810558 0.005214791 0.003126832 -0.000670186 -0.001776668 0.005774070 0.000102867 -0.003776911 -0.005112786 -0.000053071 0.004530101 0.003571542 -0.001114605 0.002885592 -0.004995280 -0.001259391 0.035010327 0.007761628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1170.71637580148 -1170.71640180808 -0.000026006593 -1170.71640151690 0.000000291175 -1170.71640195029 -0.000000433388 -1170.71640196703 -0.000000016737 -1170.71640197388 -0.000000006852 -1170.71640197455 -0.000000000665 -1170.71640197462 -0.000000000070 -1170.71640197460 0.000000000013 -1170.71640197 9 1.164845862912e+03 -7.679938282170e+03 2.855961099784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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 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-0.038557 -0.037057 -0.029817 -0.021085 -0.011439 -0.010259 -0.006505 -0.000920 0.005486 0.010379 0.014208 0.022015 0.022701 0.026320 0.028097 0.035860 0.039422 0.042242 0.049033 0.055352 0.056480 0.062324 0.065180 0.067578 0.070899 0.073624 0.078334 0.078670 0.085498 0.087590 0.093775 0.098312 0.107940 0.113213 0.116951 0.122181 0.123931 0.131853 0.138783 0.142163 0.143677 0.147629 0.158226 0.160422 0.160834 0.165367 0.169307 0.174160 0.178921 0.185249 0.187107 0.194971 0.196127 0.201623 0.206745 0.210870 0.216164 0.221194 0.225824 0.230884 0.237738 0.249759 0.250137 0.254766 0.259281 0.264606 0.268425 0.271715 0.277298 0.279406 0.283196 0.288595 0.289488 0.293366 0.295660 0.301543 0.304399 0.305340 0.310761 0.313327 0.317035 0.324975 0.332322 0.334000 0.336149 0.343784 0.344941 0.353897 0.358981 0.368101 0.384391 0.386426 0.388269 0.396344 0.402452 0.408575 0.414263 0.416216 0.417434 0.437774 0.441968 0.450746 0.456112 0.472367 0.484496 0.502081 0.506889 0.532107 0.538886 0.541502 0.548056 0.552157 0.564428 0.573913 0.591055 0.608833 0.615704 0.624844 0.633954 0.642469 0.664912 0.675422 0.691267 0.694671 0.727776 0.732834 0.745395 0.756768 0.761674 0.772023 0.780221 0.792817 0.806473 0.811928 0.819416 0.835843 0.840325 0.856257 0.859448 0.868705 0.877080 0.879409 0.893104 0.902107 0.909626 0.911187 0.913122 0.924461 0.929494 0.943130 0.953386 0.981501 0.991230 0.995396 0.996871 1.010842 1.021171 1.027543 1.033381 1.055205 1.059080 1.065206 1.072834 1.083186 1.091732 1.098782 1.103507 1.128228 1.135676 1.141709 1.158210 1.187482 1.207215 1.233150 1.248155 1.279550 1.322159 1.381783 1.397452 1.410382 1.421102 1.429285 1.629611 1.709250 1.737196 22.196810 22.283776 22.313634 22.376673 22.392269 22.416788 22.431798 22.449705 22.457530 22.464603 22.472771 22.493763 22.510665 22.522053 22.531513 22.549641 22.562470 22.591484 22.601066 22.604518 22.637723 22.703301 22.711916 31.306175 41.442100 41.448815 41.496222 29.115171 29.115076 29.116179 22.049597 15.955848 15.958856 15.958584 15.955548 15.955727 15.959494 15.957019 15.956930 15.955373 15.954818 15.955142 15.954752 15.955011 15.953887 15.953844 15.954765 15.955942 15.955892 15.954151 15.954670 15.955806 15.954180 15.955782 2.462003 1.721972 2.532584 2.795321 1.441066 1.547304 1.448043 1.533822 1.442525 1.515645 1.547705 1.496930 1.702395 1.661093 1.432770 1.677407 1.689715 1.639583 1.316482 1.565358 1.693641 1.287628 1.392972 1.187621 1.522273 1.360326 1.409322 1.334053 1.290279 1.379251 1.366859 1.145639 1.233644 1.202802 1.125839 1.284457 1.351232 1.346152 1.353362 1.305262 1.334967 1.783488 1.330748 1.350541 1.365551 1.448177 1.479442 1.379445 1.416663 1.325798 1.454167 1.412441 1.506391 1.498574 1.284729 1.621650 1.796469 1.466172 1.695171 1.066297 1.418732 1.552561 1.456753 2.222980 1.905181 2.271601 1.199913 1.321683 1.234097 1.702171 2.135205 1.653417 1.519866 1.588399 1.509929 1.920349 1.701256 1.557847 1.649339 1.614076 1.376575 1.536496 1.405971 1.301272 1.080144 1.193132 1.475522 1.822976 1.270905 1.608060 1.431739 1.483655 1.406523 1.565989 1.487266 1.634782 1.433677 1.445344 1.507089 1.443262 1.515567 1.617343 1.299489 1.401420 1.505508 1.557989 1.388438 1.472979 1.311477 1.616793 1.380346 1.356414 1.490324 1.678941 1.574544 2.025277 1.591292 1.776789 1.758238 1.729250 1.546618 1.426937 1.362586 1.492091 1.584532 1.315769 1.505590 1.362728 1.415643 1.273308 1.469096 1.468938 1.409215 1.713728 1.569013 1.408093 1.817132 1.897908 1.617558 1.549716 1.518626 1.415341 1.318953 1.747407 1.464133 1.764996 1.785280 1.929736 1.756299 2.044358 1.838299 1.901915 1.924334 1.669630 2.117686 1.960487 1.885309 1.818691 1.854079 1.763963 1.912527 1.597016 1.856727 1.760087 1.891502 2.081238 1.840759 1.986095 1.687864 2.036465 1.789748 2.240610 1.983358 2.100071 2.068426 2.055152 1.742403 1.909518 1.965718 2.055644 1.894865 2.101012 2.073168 2.057312 2.068533 2.007389 2.123292 2.320400 1.762275 2.205455 2.394813 2.231499 1.867700 2.838857 2.867706 2.131510 2.294102 1.660690 2.235742 2.754374 2.520954 2.832086 2.465520 2.394630 2.447486 2.474391 2.442230 2.568507 2.528008 2.607644 2.617755 2.582806 2.988587 2.679538 2.879972 2.881504 2.822964 2.784729 2.856954 2.926379 2.861612 2.890919 2.922793 2.872888 2.959674 3.033436 2.924566 2.955994 2.804160 2.926304 2.830294 2.926080 2.852472 3.026926 2.787577 2.843903 2.827653 2.838646 2.763940 2.910079 2.902693 2.677453 2.695039 2.697964 2.919740 2.746576 2.843048 2.735307 2.788471 2.831043 2.715705 2.669744 2.733499 2.762508 2.932195 3.051214 2.749785 2.869143 2.904076 3.358478 3.206339 3.689975 2.988879 3.257685 3.369037 5.213609 5.273586 5.500986 57.407416 57.408045 57.406569 57.397357 57.398361 57.415854 57.401308 57.411227 57.404993 57.397017 57.408070 57.407041 57.403798 57.373082 57.372206 57.399672 57.406784 57.397605 57.397701 57.400544 57.390565 57.384274 57.385292 80.069860 105.845262 105.841052 105.839601 1.164845862912D+03 PT31020.100S Tue Jun 6 12:07:16 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 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 1.13232 0.85925 0.94693 0.89835 1.00295 1.25438 1.20102 0.14354 0.44775 0.34835 1.13248 0.85914 0.97592 0.84795 1.30524 1.02504 1.06876 0.42063 0.35969 0.18448 1.13220 0.85942 0.94108 0.89559 1.19424 0.99737 1.29240 0.33826 0.13170 0.45100 1.15950 0.83076 0.83133 0.78558 0.98654 0.99099 1.00308 0.16805 0.16903 0.17948 1.17444 0.81387 0.73417 0.61264 0.86851 0.94217 0.75552 0.01803 0.16096 0.03968 1.17443 0.81396 0.73664 0.58705 0.93145 0.71071 0.92639 0.10939 -0.02642 0.11271 1.17421 0.81420 0.72185 0.63240 0.94535 0.84448 0.90483 0.28140 0.06838 0.13066 1.17421 0.81420 0.72202 0.63319 0.94975 0.91255 0.83201 0.29245 0.14587 0.04335 1.17419 0.81409 0.71960 0.66537 0.85454 0.90023 0.94967 0.05847 0.14274 0.27706 1.17420 0.81411 0.72061 0.66290 0.83932 0.95553 0.90460 0.05030 0.30450 0.14786 1.17431 0.81409 0.73904 0.53328 0.75576 0.94370 0.89117 -0.02784 0.11400 0.06908 1.17426 0.81420 0.73874 0.71071 0.97660 0.82688 0.88270 0.19322 0.11358 0.15150 1.17429 0.81415 0.73960 0.70723 0.71795 0.97657 0.98226 0.04829 0.19804 0.20040 1.17454 0.81372 0.80814 0.25145 0.87831 0.73574 0.86601 0.01277 0.15915 0.04840 1.17412 0.81386 0.71979 0.67125 0.87488 0.89748 0.93915 0.06237 0.04090 0.22823 1.17424 0.81393 0.74602 0.36095 0.89122 0.91566 0.83172 -0.13703 -0.10697 0.18964 1.17424 0.81392 0.74624 0.36477 0.91086 0.89747 0.82957 -0.15216 -0.08739 0.18276 1.17432 0.81378 0.77057 0.31789 0.94981 0.78833 0.84409 0.05244 0.01964 0.17819 1.17432 0.81378 0.77087 0.31721 0.87937 0.85987 0.84215 0.10714 -0.03567 0.17524 1.17432 0.81401 0.75075 0.54266 0.93526 0.92131 0.78478 0.17690 0.01624 0.24288 1.17432 0.81399 0.75066 0.53198 0.92421 0.92639 0.79092 0.18954 0.00340 0.24953 1.17431 0.81403 0.75160 0.53843 0.94133 0.92224 0.78259 0.18749 0.00840 0.23273 1.17431 0.81403 0.75188 0.53956 0.95418 0.90968 0.78163 0.17010 0.02737 0.23103 1.17435 0.81411 0.75274 0.52371 0.91452 0.94587 0.77400 -0.00994 0.14664 0.22638 1.17435 0.81411 0.75229 0.51900 0.92652 0.93046 0.77839 0.04681 0.09170 0.22829 1.17438 0.81410 0.75698 0.53173 0.92961 0.93540 0.76017 0.04028 0.05523 0.22213 1.17438 0.81411 0.75680 0.53151 0.91831 0.94491 0.76231 -0.02356 0.12097 0.22201 0.51771 0.18211 0.51795 0.18079 0.51798 0.19780 0.51218 0.20841 0.51308 0.21661 0.51787 0.19806 0.51623 0.22926 0.50542 0.16003 0.51088 0.20958 0.51466 0.21581 0.51958 0.21888 0.50994 0.22312 0.51297 0.19735 0.50996 0.22416 0.51301 0.20202 0.50989 0.22332 0.51001 0.22574 0.51130 0.19163 0.52253 0.25548 0.52446 0.27663 0.51376 0.21341 0.51352 0.21209 0.51936 0.24146 0.52022 0.24654 0.51812 0.23277 0.51815 0.23284 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 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 -0.234844 -0.179313 -0.233261 -0.104340 -0.119970 -0.076299 -0.517781 -0.519614 -0.555969 -0.573924 -0.006563 -0.582394 -0.558783 0.251763 -0.422026 0.320626 0.319704 0.090941 0.095722 -0.359117 -0.354938 -0.353163 -0.353780 -0.262371 -0.261917 -0.220021 -0.221749 0.300184 0.301264 0.284217 0.279415 0.270305 0.284070 0.254511 0.334543 0.279543 0.269527 0.261541 0.266940 0.289677 0.265886 0.284970 0.266790 0.264246 0.297072 0.221991 0.198910 0.272836 0.274392 0.239185 0.233244 0.249108 0.249017 1.00000 -10.11344 -10.11115 -10.09659 -10.09464 -10.09428 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0.01421 0.02201 0.02270 0.02632 0.02810 0.03586 0.03942 0.04224 0.04903 0.05535 0.05648 0.06232 0.06518 0.06758 0.07090 0.07362 0.07833 0.07867 0.08550 0.08759 0.09377 0.09831 0.10794 0.11321 0.11695 0.12218 0.12393 0.13185 0.13878 0.14216 0.14368 0.14763 0.15823 0.16042 0.16083 0.16537 0.16931 0.17416 0.17892 0.18525 0.18711 0.19497 0.19613 0.20162 0.20675 0.21087 0.21616 0.22119 0.22582 0.23088 0.23774 0.24976 0.25014 0.25477 0.25928 0.26461 0.26843 0.27172 0.27730 0.27941 0.28320 0.28860 0.28949 0.29337 0.29566 0.30154 0.30440 0.30534 0.31076 0.31333 0.31703 0.32498 0.33232 0.33400 0.33615 0.34378 0.34494 0.35390 0.35898 0.36810 0.38439 0.38643 0.38827 0.39634 0.40245 0.40857 0.41426 0.41622 0.41743 0.43777 0.44197 0.45075 0.45611 0.47237 0.48450 0.50208 0.50689 0.53211 0.53889 0.54150 0.54806 0.55216 0.56443 0.57391 0.59105 0.60883 0.61570 0.62484 0.63395 0.64247 0.66491 0.67542 0.69127 0.69467 0.72778 0.73283 0.74540 0.75677 0.76167 0.77202 0.78022 0.79282 0.80647 0.81193 0.81942 0.83584 0.84033 0.85626 0.85945 0.86871 0.87708 0.87941 0.89310 0.90211 0.90963 0.91119 0.91312 0.92446 0.92949 0.94313 0.95339 0.98150 0.99123 0.99540 0.99687 1.01084 1.02117 1.02754 1.03338 1.05520 1.05908 1.06521 1.07283 1.08319 1.09173 1.09878 1.10351 1.12823 1.13568 1.14171 1.15821 1.18748 1.20722 1.23315 1.24815 1.27955 1.32216 1.38178 1.39745 1.41038 1.42110 1.42929 1.62961 1.70925 1.73720 22.19681 22.28378 22.31363 22.37667 22.39227 22.41679 22.43180 22.44970 22.45753 22.46460 22.47277 22.49376 22.51066 22.52205 22.53151 22.54964 22.56247 22.59148 22.60107 22.60452 22.63772 22.70330 22.71192 31.30617 41.44210 41.44881 41.49622 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 1.13243 0.85920 0.94965 0.92425 0.96336 1.25859 1.18414 0.16644 0.46052 0.38619 1.13254 0.85911 0.97826 0.85684 1.30535 1.01885 1.05244 0.42776 0.34601 0.22218 1.13230 0.85935 0.94471 0.91070 1.23667 1.00717 1.19984 0.39681 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0.272732 0.266438 0.287092 0.264060 0.286045 0.266196 0.263825 0.285432 0.234096 0.241080 0.266830 0.270163 0.238653 0.234132 0.243958 0.244122 1.00000 -7.99096565e+00 -8.61579353e-01 3.72385088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -20.3110 -2.1899 0.9465 20.4506 -33.6595 -128.7286 -148.9250 15.1906 0.1901 4.1030 70.1116 -24.9576 -45.1540 15.1906 0.1901 4.1030 -458.8250 -45.2268 -6.1135 30.7207 -20.8268 -55.6946 -15.1360 -10.3679 9.8917 14.5723 -7900.3167 -2962.5564 -943.8279 144.6388 -236.1226 -317.2973 82.9372 -113.3417 23.5026 -1973.9238 -1904.8526 -700.8621 -6.6111 -63.4535 -127.4222 0 -1170.716402 4.224E-9 2.244E-5 52.126244,-18.5553684,-33.5708756,11.2938216,0.1413511,3.0505056 C01 [X(C23H26N1O3)] -7.4922871 -0.9610755 0.372174 @ -0.000020381 0.000023662 -0.000003908 0.000027490 0.000035114 -0.000063043 -0.000004673 0.000010771 0.000064825 0.000009906 0.000036131 0.000029764 0.000006199 -0.000003000 0.000004318 -0.000024287 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-0.000010118 -0.000001175 0.000003818 0.000005247 0.000015908 -0.000004502 0.000005139 0.000003195 0.000005314 0.000025589 0.000015228 0.000003708 -0.000000848 -0.000012534 -0.000007070 0.000004082 -0.000026012 0.000007568 -0.000013563 -0.000007111 0.000007671 0.000013085 -0.000008105 0.000010092 0.000012181 0.000002817 0.000014306 0.000005291 0.000002510 0.000008287 -0.000003144 0.000005596 0.000005116 0.000000030 0.000005817 0.000013608 0.000006467 -0.000001984 -0.000005677 0.000019662 0.000014478 -0.000001043 -0.000008751 0.000005390 0.000006547 -0.000005617 -0.000001847 -0.000010952 -0.000006759 -0.000002631 -0.000006672 0.000000784 0.000008932 0.000000241 -0.000012697 -0.000001493 0.000001289 0.000002171 -0.000001284 -0.000004998 -0.000006600 -0.000007441 -0.000003529 0.000007223 338.25099999999975 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000071532 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 1 1 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24623.inp" -scrdir="/scratch/" chk=000071532-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 000071532 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000428 0.000110 0.062754 0.023767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.068680e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2488.4148857072 322 752 322 97 97 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 53 53 53 1.00e+00 60 F C23H26NO3(1+) 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 0 338.25099999999975 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3437999 0.1080978 0.0911057 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= 23005 NPrTT= 117048 LenC2= 19262 LenP2D= 59170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.20D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 310 310 310 311 311 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1170.27707883404 -1170.22656361643 0.050515217607 -1170.53395000702 -0.307386390590 -1170.61820401487 -0.084254007844 -1170.70796815338 -0.089764138510 -1170.71406688579 -0.006098732417 -1170.71549253395 -0.001425648156 -1170.71572605271 -0.000233518762 -1170.71574218239 -0.000016129677 -1170.71625706345 -0.000514881059 -1170.71626997699 -0.000012913547 -1170.71626217773 0.000007799268 -1170.71627189384 -0.000009716111 -1170.71627220724 -0.000000313406 -1170.71627221506 -0.000000007819 -1170.71627221552 -0.000000000458 -1170.71627221558 -0.000000000063 -1170.71627221560 -0.000000000022 -1170.71627222 18 1.164846444699e+03 -7.679938596365e+03 2.855960993743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.58D+02 7.55D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.01D+02 3.30D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.31D-01 5.99D-02. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.02D-04 7.66D-04. 94 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.30D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.73D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.24D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 741 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.033 -32.934 280.076 33.216 11.196 191.395 429.135 -61.808 507.812 107.090 30.741 401.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10954.700S Thu Jun 8 13:07:05 2017 -18.91634 -18.88228 -18.86709 -14.27213 -10.13068 -10.11343 -10.11114 -10.09659 -10.09463 -10.09427 -10.05425 -10.05259 -10.04974 -10.04822 -10.04314 -10.03991 -10.02678 -10.00763 -9.99713 -9.99320 -9.98839 -9.98598 -9.98489 -9.98233 -9.97761 -9.97604 -9.97410 -1.11593 -1.08032 -1.06759 -1.04039 -0.91206 -0.87117 -0.86470 -0.86108 -0.85530 -0.82180 -0.81107 -0.78839 -0.77163 -0.75607 -0.74675 -0.74074 -0.73271 -0.70387 -0.69244 -0.65793 -0.65318 -0.64763 -0.63498 -0.62957 -0.61617 -0.60457 -0.58989 -0.58679 -0.57744 -0.57378 -0.55578 -0.54127 -0.53541 -0.53299 -0.53090 -0.52825 -0.52073 -0.51603 -0.51030 -0.50817 -0.50623 -0.49940 -0.49275 -0.49032 -0.47895 -0.47630 -0.47427 -0.46562 -0.46077 -0.45897 -0.45770 -0.44855 -0.44204 -0.44099 -0.43731 -0.43032 -0.41384 -0.41177 -0.40857 -0.40471 -0.39079 -0.37776 -0.37451 -0.36708 -0.35624 -0.33845 -0.30912 -0.30406 -0.29734 -0.26449 -0.15730 -0.12823 -0.12367 -0.11286 -0.10877 -0.09901 -0.09381 -0.09128 -0.08491 -0.07514 -0.06229 -0.05415 -0.04654 -0.03856 -0.03705 -0.02981 -0.02107 -0.01144 -0.01025 -0.00650 -0.00091 0.00551 0.01038 0.01421 0.02202 0.02270 0.02633 0.02810 0.03586 0.03942 0.04224 0.04903 0.05536 0.05648 0.06233 0.06518 0.06757 0.07089 0.07362 0.07833 0.07867 0.08550 0.08758 0.09378 0.09831 0.10794 0.11321 0.11696 0.12219 0.12391 0.13185 0.13880 0.14217 0.14369 0.14763 0.15823 0.16043 0.16084 0.16538 0.16932 0.17417 0.17892 0.18524 0.18711 0.19497 0.19612 0.20162 0.20674 0.21087 0.21617 0.22119 0.22581 0.23091 0.23773 0.24976 0.25015 0.25476 0.25928 0.26462 0.26840 0.27170 0.27728 0.27941 0.28319 0.28859 0.28947 0.29337 0.29562 0.30153 0.30440 0.30534 0.31074 0.31332 0.31702 0.32498 0.33235 0.33400 0.33619 0.34379 0.34494 0.35388 0.35899 0.36809 0.38440 0.38643 0.38825 0.39634 0.40244 0.40856 0.41428 0.41622 0.41742 0.43778 0.44198 0.45076 0.45608 0.47236 0.48447 0.50207 0.50704 0.53212 0.53891 0.54157 0.54807 0.55215 0.56446 0.57390 0.59102 0.60883 0.61571 0.62485 0.63396 0.64249 0.66494 0.67544 0.69130 0.69468 0.72783 0.73285 0.74541 0.75681 0.76166 0.77203 0.78022 0.79282 0.80648 0.81193 0.81940 0.83584 0.84032 0.85625 0.85941 0.86871 0.87708 0.87942 0.89311 0.90213 0.90963 0.91119 0.91311 0.92447 0.92951 0.94312 0.95337 0.98152 0.99123 0.99541 0.99687 1.01085 1.02117 1.02754 1.03338 1.05522 1.05910 1.06521 1.07284 1.08319 1.09173 1.09878 1.10354 1.12824 1.13570 1.14172 1.15822 1.18750 1.20718 1.23314 1.24815 1.27955 1.32216 1.38178 1.39745 1.41037 1.42109 1.42930 1.62960 1.70927 1.73719 22.19681 22.28378 22.31363 22.37668 22.39228 22.41680 22.43180 22.44971 22.45753 22.46461 22.47277 22.49376 22.51066 22.52206 22.53152 22.54965 22.56247 22.59148 22.60106 22.60451 22.63772 22.70330 22.71191 31.30619 41.44211 41.44881 41.49621 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 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 -0.284852 -0.199366 -0.266936 -0.100929 -0.086079 -0.071895 -0.508683 -0.510524 -0.549326 -0.567385 0.005828 -0.585426 -0.567679 0.286621 -0.514147 0.380179 0.328530 0.134466 0.142243 -0.394830 -0.395573 -0.354618 -0.353328 -0.249002 -0.258839 -0.211266 -0.214923 0.292842 0.293799 0.283039 0.272873 0.264313 0.282975 0.264165 0.309348 0.275702 0.263995 0.272754 0.266343 0.286982 0.264002 0.285998 0.266159 0.263803 0.285449 0.234115 0.241173 0.266860 0.270200 0.238662 0.234124 0.243942 0.244122 1.00000 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 -0.284852 -0.199366 -0.266936 -0.100929 0.206763 0.221905 0.047229 0.036765 0.024188 -0.027688 0.278582 0.231902 0.248281 0.286621 -0.228698 0.380179 0.328530 0.134466 0.142243 -0.160715 -0.154400 -0.087758 -0.083129 -0.010340 -0.024716 0.032676 0.029199 1.00000 -7.54316841e+00 1.93576886e-01 -5.09473955e-01 2.81032872e+02 -3.29337515e+01 2.80076358e+02 3.32160455e+01 1.11964822e+01 1.91394636e+02 -10.8313 -0.0006 -0.0002 0.0006 2.1599 9.3419 17.9659 19.0477 37.4054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4465 17.7662 36.9100 51.1708 59.3215 84.2956 93.3449 108.3180 124.7122 151.6579 172.8169 191.4486 210.0662 214.1960 253.9153 268.9880 272.0501 302.7708 309.7642 332.8365 367.3908 378.7923 381.3883 391.4154 397.6978 415.6545 447.2801 455.5324 464.0288 485.5329 507.1449 518.0788 527.0435 535.6107 544.2732 592.3445 606.4945 633.0456 653.7005 665.5253 667.3016 692.4124 720.7218 731.8566 748.1525 759.6319 765.5209 766.9313 806.2553 815.6574 826.2586 853.1135 861.8182 864.0808 867.8097 881.8931 886.5870 890.4286 894.1996 910.4088 917.1569 947.1336 950.2466 980.6585 981.5943 985.3086 988.7063 1002.7090 1016.7396 1030.0407 1031.2771 1031.7876 1040.9569 1056.5061 1086.9554 1089.9822 1093.5565 1107.8259 1128.3450 1158.2041 1164.6812 1167.4268 1167.7450 1169.7130 1172.5559 1183.8005 1191.8142 1202.4310 1202.9708 1215.2569 1229.2240 1231.8997 1240.2474 1258.2849 1260.2716 1282.1856 1285.1413 1297.0822 1301.1522 1316.3188 1319.8855 1324.7313 1328.7621 1337.6085 1357.1316 1374.3115 1388.5542 1393.4442 1416.8435 1441.5936 1447.2616 1449.1965 1457.1229 1458.3825 1470.8043 1476.8268 1478.3596 1483.0595 1495.3958 1500.1082 1512.3614 1517.9303 1582.6024 1603.3012 1608.0162 1629.4016 1654.1312 3022.3631 3026.3155 3028.1970 3030.9248 3031.0712 3034.2808 3036.8650 3044.6219 3060.2996 3067.8894 3079.7459 3083.3628 3091.5959 3110.1510 3121.2094 3123.8206 3131.3348 3137.3044 3145.1163 3148.1379 3161.7195 3165.2415 3171.7441 3177.5570 3179.1866 3181.0482 3.8634 5.2361 4.6654 4.1946 5.0751 7.2082 4.1337 1.2016 4.0985 5.3457 5.1585 1.8080 2.6769 1.7535 5.0713 3.2670 2.8620 3.6857 4.8066 4.8791 6.4991 2.8894 2.2629 4.2031 3.7509 2.1354 3.0350 3.2664 3.4873 2.3949 3.7695 4.8346 4.2326 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