Gaussian 09 GINC-KIMIK2033 CBGUSER 000130198 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.23039999999975 0 1 AuxInfo=1/0/N:22,23,21,25,19,24,26,15,17,20,14,18,13,11,27,16,12,28,10,8,6,9,7,5,4,3,2,1/CRV:4.3,9.3,10.3,12.3,15.3,16.3,18.3,21.2,22.2,23.2/rA:54OOOONN2N2NN2NCCCCCC3C3C3CC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;;s19;s19;s21;s22;s20;s20s23;s8s24;s9s10s18;s7s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s17;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s4;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4002.inp" -scrdir="/scratch/" chk=000130198.chk nprocshared=4 mem=7GB #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 000130198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 12 14 11 35 13 36 15 51 12 16 17 17 18 16 28 26 28 52 27 28 27 53 54 12 13 29 30 14 31 15 32 33 34 18 37 27 20 21 38 39 24 25 22 40 41 23 42 43 25 44 45 26 46 47 48 49 50 1.4445 1.4439 1.4129 0.972 1.4274 0.9724 1.4169 0.9726 1.4604 1.3659 1.3698 1.3167 1.3724 1.3415 1.3635 1.4448 1.3852 1.0136 1.3548 1.3675 1.4057 1.0111 1.0108 1.5272 1.5161 1.0956 1.0979 1.522 1.0938 1.5227 1.0959 1.0941 1.0935 1.3858 1.0816 1.3913 1.5086 1.531 1.0964 1.0969 1.5001 1.3443 1.524 1.0975 1.0959 1.5288 1.0976 1.0958 1.5002 1.0965 1.0961 1.5238 1.097 1.098 1.0868 1.0967 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 17 16 26 26 28 27 27 27 53 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 33 5 5 7 5 5 6 6 6 16 20 20 20 21 21 38 19 19 24 19 19 19 22 22 40 21 21 21 23 23 42 22 22 22 25 25 44 20 20 20 26 26 46 20 20 23 8 8 8 24 24 49 9 9 10 7 7 8 1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 14 35 36 51 16 17 17 18 28 28 52 52 28 53 54 54 12 13 29 13 29 29 5 11 30 11 30 30 11 14 31 14 31 31 13 15 32 15 32 32 14 33 34 33 34 34 7 18 18 6 37 37 16 27 27 21 38 39 38 39 39 24 25 25 22 40 41 40 41 41 23 42 43 42 43 43 25 44 45 44 45 45 26 46 47 46 47 47 23 48 48 24 49 50 49 50 50 10 18 18 8 9 9 109.4103 108.343 107.2549 107.5021 126.8145 126.0922 107.0932 104.8511 111.545 123.6725 119.8058 116.4854 118.5874 120.3431 119.2194 120.4375 112.8216 111.8608 108.6837 101.6508 110.9083 110.8181 107.6951 105.2912 107.0075 119.4595 105.7029 111.0778 110.4209 108.0576 107.9888 101.9856 114.0619 114.1245 106.0764 107.96 106.7643 113.2873 112.3343 110.0354 108.6701 108.1168 108.0831 110.7782 112.7088 108.3506 127.5884 105.1783 127.2334 112.1494 122.3403 125.5102 110.728 132.3981 116.8739 113.6069 110.0223 108.8232 108.3919 108.6014 107.1919 116.1474 121.9138 121.9387 111.2435 109.5199 109.6678 109.3373 110.1308 106.8376 111.0547 109.3261 110.1962 109.5717 109.716 106.8818 113.2402 109.771 108.9281 108.3558 109.3359 107.0224 112.9262 109.1622 110.3425 109.342 108.8145 106.0165 123.6672 119.9151 116.4158 111.0754 110.3234 109.5709 110.0475 108.6396 107.0834 120.189 119.093 120.718 116.7034 126.6672 116.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 35 35 35 36 36 36 51 51 51 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 28 28 16 16 28 28 28 52 52 52 26 26 52 52 28 28 27 27 53 53 54 54 2 2 2 13 13 13 29 29 29 2 2 2 12 12 12 29 29 29 3 3 3 11 11 11 31 31 31 1 1 1 13 13 13 32 32 32 5 5 7 7 6 6 16 16 21 21 38 38 39 39 20 20 20 38 38 38 39 39 39 19 19 19 25 25 25 19 19 24 24 19 19 19 40 40 40 41 41 41 21 21 21 42 42 42 43 43 43 22 22 44 44 45 45 20 20 20 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 28 28 26 26 26 26 26 26 28 28 28 28 27 27 28 28 27 27 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 27 27 27 27 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 11 30 13 15 32 12 13 29 11 14 31 14 33 34 1 11 30 1 11 30 7 18 7 18 6 37 6 37 5 37 16 27 5 18 8 9 24 49 50 24 49 50 7 9 7 9 10 18 7 8 9 18 9 18 1 5 30 1 5 30 1 5 30 3 14 31 3 14 31 3 14 31 1 15 32 1 15 32 1 15 32 4 33 34 4 33 34 4 33 34 6 27 6 27 9 10 9 10 24 25 24 25 24 25 22 40 41 22 40 41 22 40 41 26 46 47 26 46 47 23 48 23 48 23 42 43 23 42 43 23 42 43 25 44 45 25 44 45 25 44 45 20 48 20 48 20 48 8 49 50 8 49 50 8 49 50 -143.9733 -15.4812 102.7813 -9.5007 112.2297 -129.4903 -49.8124 64.0726 -173.2496 70.2659 -178.9739 -55.0663 -59.9383 179.7608 62.677 35.292 -84.5849 149.4104 -144.8087 95.3144 -30.6903 -0.0425 179.9587 -179.9574 0.0439 -179.9575 -0.0604 -0.0419 179.8552 0.0204 -179.8729 0.0087 179.9863 179.9966 -0.0049 179.9049 0.004 -176.7279 -54.4182 63.2368 5.5412 127.851 -114.4941 -179.9983 -0.0872 -2.1981 177.713 179.9756 -0.035 0.0162 -179.8848 179.9865 -0.0027 0.0001 -179.9891 153.9454 -84.9684 38.4556 33.9954 155.0816 -81.4945 -83.8593 37.227 160.6509 -44.6271 -159.2832 77.1859 75.999 -38.6571 -162.188 -166.0814 79.2625 -44.2685 -85.8584 155.8862 30.4316 30.5255 -87.7299 146.8155 154.0141 35.7587 -89.6959 62.3676 -178.9947 -57.4062 179.5251 -61.8373 59.7512 -53.7968 64.8409 -173.5706 -0.0334 179.9851 179.9678 -0.0137 -179.9429 0.0464 0.0337 -179.977 166.5876 -13.5239 44.8694 -135.2421 -72.2974 107.5912 43.1526 -77.8281 165.231 165.7738 44.7931 -72.1478 -78.0866 160.9327 43.9918 62.6525 -59.1966 -175.3237 -117.236 120.915 4.7878 -1.6132 178.8972 178.2689 -1.2207 -58.3973 62.6265 179.8143 62.6905 -176.2858 -59.0979 179.7931 -59.1831 58.0047 43.101 -78.1343 164.9853 -77.7781 160.9866 44.1062 165.1692 43.9339 -72.9464 -13.6155 165.8905 108.4137 -72.0803 -135.2714 44.2346 57.8165 -64.6531 178.4037 179.5643 57.0947 -59.8486 -65.062 172.4684 55.5251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123922 LenC2= 20216 LenP2D= 60946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.02D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00204 0.00528 0.00567 0.00595 0.00658 0.00787 0.00900 0.00963 0.01187 0.01236 0.01301 0.01412 0.01555 0.01599 0.01617 0.01625 0.01702 0.01866 0.02106 0.02147 0.02217 0.02275 0.02316 0.02574 0.02677 0.03013 0.03082 0.03330 0.03565 0.03770 0.03843 0.04200 0.04275 0.04343 0.04437 0.04699 0.04814 0.04979 0.05275 0.05328 0.05492 0.05579 0.05677 0.05776 0.05814 0.05832 0.06015 0.06024 0.06374 0.06668 0.07409 0.07477 0.07857 0.08014 0.08054 0.08365 0.09099 0.09227 0.09342 0.09404 0.09472 0.09486 0.11419 0.11699 0.11864 0.12210 0.12822 0.12896 0.14125 0.14905 0.15925 0.15986 0.15999 0.16010 0.16015 0.16393 0.17064 0.17727 0.18004 0.18697 0.19233 0.19807 0.20504 0.21715 0.22340 0.23164 0.23608 0.24056 0.24692 0.24924 0.24990 0.25034 0.25167 0.25294 0.26640 0.27847 0.28476 0.28791 0.28847 0.28923 0.29597 0.30261 0.31060 0.31466 0.32003 0.32481 0.32667 0.33832 0.33908 0.33922 0.33959 0.34000 0.34015 0.34029 0.34049 0.34070 0.34077 0.34112 0.34133 0.34150 0.34227 0.34246 0.34396 0.34438 0.34819 0.35195 0.35443 0.35804 0.36604 0.37395 0.38728 0.39203 0.40760 0.41397 0.43197 0.44387 0.45114 0.45728 0.45784 0.45837 0.46040 0.47958 0.48468 0.49251 0.49808 0.51138 0.52612 0.52957 0.52986 0.54340 0.55002 0.55955 0.60382 0.78656 1.44891 RFO step: Lambda=-1.17273821D-07. 1 2 3 0.00186008 0.00000182 0.00000000 0.00000079 0.00000016 0.00000016 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 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 2.75889 2.83065 2.73327 1.88478 2.78758 1.86553 2.72457 1.97611 2.77696 2.65058 2.67647 2.53110 2.66019 2.56969 2.62371 2.76942 2.59082 1.94345 2.57929 2.60217 2.58780 1.92362 1.92238 2.96054 2.93561 2.08188 2.09327 2.90538 2.09283 2.94817 2.08715 2.09135 2.10910 2.68501 2.05513 2.69656 2.88382 2.92384 2.09728 2.10102 2.87779 2.57741 2.92158 2.09492 2.09193 2.92354 2.09550 2.09182 2.86594 2.09996 2.09338 2.94434 2.09541 2.09035 2.07884 2.09841 2.08270 1.91048 1.85557 1.93577 1.82529 2.26032 2.16496 1.85580 1.81578 1.98351 2.18708 2.05621 2.03899 2.06749 2.08325 2.08441 2.11552 1.97326 1.97624 1.86442 1.78296 1.92527 1.94293 1.91973 1.86530 1.91712 1.99869 1.86488 1.89772 1.80373 1.99256 1.92820 1.79938 1.96602 1.96467 1.83758 1.93853 1.83503 1.94027 1.98343 1.92456 1.95249 1.88526 1.93613 1.89630 1.91045 1.88126 2.27249 1.83045 2.18012 1.97457 2.11800 2.19044 1.94815 2.29516 2.03987 1.96331 1.90657 1.91625 1.92036 1.91101 1.84246 2.04823 2.12178 2.11138 1.93047 1.90720 1.92066 1.90225 1.93246 1.86955 1.93229 1.90413 1.93002 1.90366 1.92384 1.86853 1.95542 1.92299 1.92309 1.91466 1.88814 1.85664 1.95848 1.93438 1.92266 1.87665 1.88868 1.88042 2.17520 2.07555 2.03198 1.93011 1.92484 1.88345 1.91443 1.93719 1.87285 2.07853 2.09229 2.11236 2.01221 2.20267 2.06830 -2.28941 -0.10994 1.94587 -0.29013 1.81176 -2.38987 -1.45014 0.56712 2.71210 -3.07087 -1.12997 1.10519 -1.22688 2.97008 0.91185 0.66156 -1.43910 2.74170 -2.55958 1.62295 -0.47944 -0.09019 3.06816 3.12007 -0.00477 -3.07142 0.05102 0.00624 3.12869 -0.00473 -3.12623 0.00149 -3.14074 3.13193 -0.02942 -3.12964 0.01676 2.40583 -1.75675 0.28395 -0.68831 1.43230 -2.81020 -3.10706 0.03012 -0.01250 3.12468 3.12607 -0.01968 0.00722 -3.12943 3.13757 0.00019 0.00006 -3.13732 2.58697 -1.56562 0.51847 0.45733 2.58792 -1.61117 -1.60993 0.52066 2.60475 -0.66681 -2.74644 1.41442 1.46080 -0.61884 -2.74116 -2.76771 1.43584 -0.68649 -1.37381 2.80863 0.62515 0.56970 -1.53104 2.56866 2.69294 0.59219 -1.59129 0.65604 2.73575 -1.49725 2.69602 -1.50745 0.54273 -1.37106 0.70865 2.75883 0.00217 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-0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00006 -0.00007 0.00006 -0.00001 0.00000 -0.00002 -0.00003 -0.00007 -0.00004 0.00004 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00007 -0.00005 0.00005 -0.00003 -0.00003 -0.00010 0.00004 0.00009 0.00003 -0.00002 -0.00027 0.00011 0.00008 -0.00004 0.00000 0.00008 0.00002 0.00010 0.00007 -0.00025 -0.00002 0.00010 0.00013 -0.00007 -0.00001 0.00004 -0.00007 -0.00002 -0.00009 0.00001 0.00007 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00004 -0.00003 0.00004 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00000 -0.00005 0.00006 -0.00005 0.00000 -0.00001 0.00004 -0.00002 -0.00015 0.00007 0.00010 0.00012 -0.00007 -0.00008 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00056 -0.00054 -0.00060 0.00035 0.00012 0.00034 -0.00102 -0.00111 -0.00111 -0.00303 -0.00319 -0.00291 0.00030 0.00021 0.00028 0.00121 0.00131 0.00126 0.00061 0.00071 0.00066 -0.00084 -0.00043 -0.00032 0.00008 0.00041 0.00047 -0.00007 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00034 -0.00014 -0.00062 -0.00025 0.00279 0.00290 0.00290 0.00130 0.00140 0.00141 -0.00085 -0.00120 0.00063 0.00029 0.00023 -0.00013 0.00038 0.00077 -0.00025 0.00012 -0.00049 -0.00013 0.00044 0.00038 0.00046 0.00050 0.00044 0.00052 0.00054 0.00048 0.00056 -0.00024 -0.00023 -0.00031 -0.00030 -0.00030 -0.00037 -0.00029 -0.00028 -0.00036 0.00028 0.00028 0.00036 -0.00002 -0.00001 0.00007 0.00000 0.00001 0.00009 -0.00066 -0.00064 -0.00068 -0.00073 -0.00071 -0.00075 -0.00087 -0.00085 -0.00089 -0.00007 -0.00002 0.00031 0.00036 -0.00014 -0.00051 -0.00021 -0.00058 -0.00014 -0.00006 -0.00009 -0.00001 -0.00012 -0.00004 0.00013 0.00018 0.00017 0.00006 0.00011 0.00010 0.00009 0.00014 0.00013 -0.00048 -0.00058 -0.00054 -0.00056 -0.00066 -0.00062 -0.00008 -0.00004 0.00000 0.00004 -0.00008 -0.00006 -0.00007 -0.00013 -0.00011 -0.00011 -0.00012 -0.00010 -0.00011 -0.00005 -0.00010 -0.00007 -0.00005 -0.00010 -0.00007 -0.00004 -0.00008 -0.00005 0.00014 0.00010 0.00017 0.00014 0.00013 0.00009 -0.00027 -0.00035 -0.00028 -0.00020 -0.00028 -0.00022 -0.00021 -0.00028 -0.00022 2.75912 2.83048 2.73327 1.88475 2.78765 1.86554 2.72449 1.97567 2.77678 2.65060 2.67646 2.53108 2.66023 2.56967 2.62374 2.76941 2.59078 1.94341 2.57928 2.60213 2.58779 1.92362 1.92238 2.96043 2.93559 2.08189 2.09327 2.90543 2.09285 2.94829 2.08713 2.09135 2.10912 2.68498 2.05513 2.69655 2.88383 2.92384 2.09729 2.10099 2.87777 2.57740 2.92158 2.09492 2.09193 2.92351 2.09551 2.09182 2.86594 2.09997 2.09339 2.94427 2.09541 2.09037 2.07883 2.09844 2.08272 1.91048 1.85563 1.93570 1.82535 2.26030 2.16497 1.85578 1.81575 1.98343 2.18704 2.05625 2.03904 2.06750 2.08324 2.08442 2.11552 1.97324 1.97622 1.86448 1.78291 1.92531 1.94290 1.91969 1.86520 1.91716 1.99877 1.86491 1.89770 1.80346 1.99267 1.92827 1.79934 1.96602 1.96476 1.83761 1.93863 1.83510 1.94002 1.98340 1.92466 1.95261 1.88519 1.93612 1.89635 1.91038 1.88124 2.27240 1.83046 2.18019 1.97461 2.11799 2.19041 1.94816 2.29518 2.03985 1.96327 1.90654 1.91629 1.92036 1.91103 1.84248 2.04826 2.12178 2.11134 1.93043 1.90719 1.92070 1.90224 1.93249 1.86955 1.93228 1.90412 1.93005 1.90369 1.92382 1.86851 1.95544 1.92300 1.92310 1.91468 1.88811 1.85661 1.95853 1.93437 1.92260 1.87671 1.88863 1.88041 2.17518 2.07558 2.03196 1.92997 1.92492 1.88355 1.91455 1.93712 1.87277 2.07853 2.09228 2.11237 2.01224 2.20270 2.06824 -2.28997 -0.11047 1.94527 -0.28978 1.81188 -2.38954 -1.45116 0.56601 2.71099 -3.07389 -1.13316 1.10228 -1.22658 2.97030 0.91213 0.66277 -1.43779 2.74295 -2.55897 1.62366 -0.47878 -0.09103 3.06773 3.11974 -0.00468 -3.07101 0.05149 0.00617 3.12867 -0.00470 -3.12627 0.00152 -3.14077 3.13226 -0.02956 -3.13026 0.01651 2.40862 -1.75385 0.28685 -0.68702 1.43370 -2.80879 -3.10792 0.02892 -0.01187 3.12497 3.12630 -0.01981 0.00761 -3.12866 3.13733 0.00031 -0.00044 -3.13745 2.58741 -1.56524 0.51893 0.45783 2.58837 -1.61065 -1.60939 0.52115 2.60532 -0.66704 -2.74667 1.41411 1.46049 -0.61913 -2.74154 -2.76800 1.43556 -0.68685 -1.37353 2.80891 0.62551 0.56969 -1.53106 2.56873 2.69294 0.59220 -1.59120 0.65538 2.73511 -1.49794 2.69530 -1.50816 0.54198 -1.37193 0.70780 2.75794 0.00210 -3.13891 -3.12350 0.01868 -3.13296 0.00402 0.00791 -3.13830 2.95046 -0.25499 0.81274 -2.39271 -1.19997 1.87776 0.80636 -1.28777 2.94716 2.93627 0.84214 -1.20612 -1.32936 2.85969 0.81144 1.31555 -0.78285 -2.86223 -1.76259 2.42220 0.34282 -0.05380 3.12153 3.02164 -0.08621 -1.07529 1.01982 3.07043 1.02180 3.11691 -1.11566 3.07398 -1.11409 0.93652 0.75539 -1.38143 2.85842 -1.33997 2.80639 0.76306 2.89648 0.75966 -1.28368 -0.20464 2.90398 1.93691 -1.23766 -2.32787 0.78075 0.97638 -1.15045 3.06622 3.10793 0.98110 -1.08542 -1.14856 3.00780 0.94129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.008992 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.190218e-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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 12 14 11 35 13 36 15 51 12 16 17 17 18 16 28 26 28 52 27 28 27 53 54 12 13 29 30 14 31 15 32 33 34 18 37 27 20 21 38 39 24 25 22 40 41 23 42 43 25 44 45 26 46 47 48 49 50 1.4599 1.4979 1.4464 0.9974 1.4751 0.9872 1.4418 1.0457 1.4695 1.4026 1.4163 1.3394 1.4077 1.3598 1.3884 1.4655 1.371 1.0284 1.3649 1.377 1.3694 1.0179 1.0173 1.5667 1.5535 1.1017 1.1077 1.5375 1.1075 1.5601 1.1045 1.1067 1.1161 1.4208 1.0875 1.427 1.5261 1.5472 1.1098 1.1118 1.5229 1.3639 1.546 1.1086 1.107 1.5471 1.1089 1.1069 1.5166 1.1113 1.1078 1.5581 1.1088 1.1062 1.1001 1.1104 1.1021 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 11 13 15 12 12 16 17 16 26 26 28 27 27 27 53 2 2 2 12 12 13 1 1 1 5 5 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 33 5 5 7 5 5 6 6 6 16 20 20 20 21 21 38 19 19 24 19 19 19 22 22 40 21 21 21 23 23 42 22 22 22 25 25 44 20 20 20 26 26 46 20 20 23 8 8 8 24 24 49 9 9 10 7 7 8 1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 14 35 36 51 16 17 17 18 28 28 52 52 28 53 54 54 12 13 29 13 29 29 5 11 30 11 30 30 11 14 31 14 31 31 13 15 32 15 32 32 14 33 34 33 34 34 7 18 18 6 37 37 16 27 27 21 38 39 38 39 39 24 25 25 22 40 41 40 41 41 23 42 43 42 43 43 25 44 45 44 45 45 26 46 47 46 47 47 23 48 48 24 49 50 49 50 50 10 18 18 8 9 9 109.4626 106.3161 110.9113 104.5812 129.5066 124.0431 106.3296 104.0363 113.6466 125.3105 117.812 116.8253 118.4585 119.3613 119.4278 121.2105 113.0595 113.2301 106.8233 102.1561 110.3096 111.3215 109.9922 106.8739 109.8431 114.5162 106.8497 108.7312 103.346 114.1652 110.4774 103.0971 112.6446 112.5676 105.2858 111.0694 105.1397 111.169 113.6421 110.2693 111.8693 108.0173 110.9321 108.6502 109.4606 107.7885 130.2039 104.8772 124.9116 113.1348 121.3524 125.5027 111.621 131.5029 116.8761 112.4895 109.2384 109.7929 110.0285 109.4929 105.5653 117.3547 121.5688 120.9731 110.6076 109.2747 110.0459 108.9911 110.722 107.1176 110.7123 109.0984 110.5819 109.0719 110.2276 107.0586 112.0373 110.1791 110.1849 109.7018 108.1822 106.3777 112.2124 110.8316 110.16 107.5243 108.2133 107.7399 124.6297 118.9201 116.4241 110.5874 110.2855 107.9137 109.6885 110.993 107.3064 119.0908 119.8794 121.0294 115.2912 126.2036 118.5047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 14 14 14 12 12 12 35 35 35 36 36 36 51 51 51 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 28 28 16 16 28 28 28 52 52 52 26 26 52 52 28 28 27 27 53 53 54 54 2 2 2 13 13 13 29 29 29 2 2 2 12 12 12 29 29 29 3 3 3 11 11 11 31 31 31 1 1 1 13 13 13 32 32 32 5 5 7 7 6 6 16 16 21 21 38 38 39 39 20 20 20 38 38 38 39 39 39 19 19 19 25 25 25 19 19 24 24 19 19 19 40 40 40 41 41 41 21 21 21 42 42 42 43 43 43 22 22 44 44 45 45 20 20 20 46 46 46 47 47 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 28 28 26 26 26 26 26 26 28 28 28 28 27 27 28 28 27 27 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 27 27 27 27 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 11 30 13 15 32 12 13 29 11 14 31 14 33 34 1 11 30 1 11 30 7 18 7 18 6 37 6 37 5 37 16 27 5 18 8 9 24 49 50 24 49 50 7 9 7 9 10 18 7 8 9 18 9 18 1 5 30 1 5 30 1 5 30 3 14 31 3 14 31 3 14 31 1 15 32 1 15 32 1 15 32 4 33 34 4 33 34 4 33 34 6 27 6 27 9 10 9 10 24 25 24 25 24 25 22 40 41 22 40 41 22 40 41 26 46 47 26 46 47 23 48 23 48 23 42 43 23 42 43 23 42 43 25 44 45 25 44 45 25 44 45 20 48 20 48 20 48 8 49 50 8 49 50 8 49 -131.1736 -6.2991 111.4902 -16.6234 103.806 -136.9297 -83.0868 32.4934 155.3918 -175.9476 -64.7426 63.3229 -70.2951 170.1733 52.2449 37.9044 -82.4543 157.0876 -146.6531 92.9881 -27.47 -5.1675 175.7928 178.7666 -0.2731 -175.9794 2.9235 0.3578 179.2607 -0.2709 -179.12 0.0854 -179.951 179.4462 -1.6856 -179.3152 0.9601 137.8439 -100.6542 16.2689 -39.4374 82.0645 -161.0124 -178.0217 1.7255 -0.7163 179.0309 179.1107 -1.1278 0.4138 -179.3029 179.7698 0.0111 0.0032 -179.7555 148.2226 -89.7034 29.7062 26.2031 148.2771 -92.3133 -92.2422 29.8319 149.2414 -38.2051 -157.3594 81.0402 83.6975 -35.4568 -157.0572 -158.5782 82.2675 -39.3329 -78.7136 160.9226 35.8183 32.6415 -87.7223 147.1735 154.294 33.9302 -91.174 37.5886 156.7472 -85.7863 154.4707 -86.3707 31.0959 -78.5559 40.6027 158.0692 0.1246 -179.8449 -178.9811 1.0494 -179.497 0.2597 0.4651 -179.7781 169.0569 -14.6064 46.5717 -137.0916 -68.7467 107.5901 46.1937 -73.7936 168.8504 168.2324 48.2451 -69.1109 -76.1722 163.8405 46.4844 75.4028 -44.8203 -163.9625 -100.957 138.8198 19.6777 -3.078 178.8528 173.127 -4.9421 -61.6052 58.4346 175.9266 58.5521 178.5919 -63.9161 176.1331 -63.8271 53.6649 43.2838 -79.1445 163.7794 -76.7719 160.7998 43.7237 165.9583 43.53 -73.5461 -11.7327 166.3801 110.9667 -70.9205 -133.3846 44.7282 55.958 -65.8958 175.6979 178.0828 56.229 -62.1773 -65.7956 172.3506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.23039999999975 AuxInfo=1/0/N:22,23,21,25,19,24,26,15,17,20,14,18,13,11,27,16,12,28,10,8,6,9,7,5,4,3,2,1/CRV:4.3,9.3,10.3,12.3,15.3,16.3,18.3,21.2,22.2,23.2/rA:54OOOONN2N2NN2NCCCCCC3C3C3CC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;;s19;s19;s21;s22;s20;s20s23;s8s24;s9s10s18;s7s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s17;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s4;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176282 0.1195523 0.0877167 -14.01081 -14.00203 -13.99156 -13.98361 -13.98090 -10.01111 -9.98911 -9.98427 -9.97842 -9.97291 -9.96405 -9.95789 -9.95553 -9.93602 -9.91639 -9.91528 -9.89102 -9.89024 -9.88368 -9.88243 -9.88113 -9.88074 -9.87945 -1.01209 -0.98592 -0.97154 -0.96341 -0.93233 -0.91546 -0.85843 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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AuxInfo=1/0/N:22,23,21,25,19,24,26,15,17,20,14,18,13,11,27,16,12,28,10,8,6,9,7,5,4,3,2,1/CRV:4.3,9.3,10.3,12.3,15.3,16.3,18.3,21.2,22.2,23.2/rA:54OOOONN2N2NN2NCCCCCC3C3C3CC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;;s19;s19;s21;s22;s20;s20s23;s8s24;s9s10s18;s7s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s17;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s4;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269526 0.1187964 0.0825329 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= 316 316 316 316 316 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123922 LenC2= 20081 LenP2D= 60704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 321 321 321 321 321 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1328.69319605179 -1328.75723450241 -0.064038450624 -1329.13369044857 -0.376455946160 -1329.14612362445 -0.012433175873 -1329.18861896627 -0.042495341819 -1329.19244241092 -0.003823444650 -1329.19280318513 -0.000360774219 -1329.19285360808 -0.000050422945 -1329.19286060884 -0.000007000763 -1329.19295404142 -0.000093432582 -1329.19296230426 -0.000008262839 -1329.19296061277 0.000001691498 -1329.19296266556 -0.000002052791 -1329.19296272290 -0.000000057347 -1329.19296272418 -0.000000001276 -1329.19296272437 -0.000000000190 -1329.19296272433 0.000000000039 -1329.19296272 17 1.324938421640e+03 -8.658081000953e+03 3.227142058217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. 2.39753815e-01 -4.35330985e-01 9.45435516e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008697720 0.017787836 -0.016591996 0.004129779 0.004834266 0.032308842 0.019561577 -0.000431655 -0.018062865 -0.022650990 -0.009772764 -0.021726437 0.006966982 -0.042232631 0.000340997 0.018669262 0.033020914 0.010979553 -0.011258602 -0.012262460 -0.002921201 0.017483657 0.001508242 0.004328216 -0.007635517 0.014498193 0.001056309 -0.006993531 -0.027841027 -0.006763894 -0.010566447 0.007306457 0.003231466 -0.001838872 0.016886164 -0.016960684 -0.021290365 -0.010216931 -0.009625370 -0.006824877 -0.020199432 0.006522087 0.001789427 -0.007164084 0.008938057 -0.019454647 -0.020789386 -0.007113913 0.030306111 0.003231248 0.006269475 0.001854990 0.011278263 0.002337263 -0.000294544 -0.002732047 0.003105839 -0.003866440 0.007094338 0.002619334 -0.002168502 0.000869853 0.001573584 0.000463255 -0.001805400 0.002017239 0.001262775 -0.002543550 0.000478072 -0.002702310 -0.005141898 -0.006315317 0.002093892 -0.008981658 -0.000506945 -0.002710584 0.009563837 -0.001618993 -0.012638272 0.042861928 0.005560477 -0.020155664 -0.002692836 -0.005021675 -0.000441922 0.001586805 0.004643923 0.012007822 -0.001860288 0.003633256 -0.010512969 -0.001228630 0.006176205 0.000228484 -0.005747602 -0.002388309 -0.002402252 -0.007324004 -0.002096190 0.003789533 0.005105336 0.012108153 0.017399353 0.000215003 -0.007799094 0.011955355 -0.010242747 0.011734272 0.004228584 -0.000377124 0.000804745 -0.002751940 0.008384628 -0.001361380 0.006270890 0.005581792 0.003284088 -0.006680910 -0.001567436 -0.001992766 -0.000778235 0.002332978 0.006928745 0.006730528 0.001348930 0.001582242 -0.001922062 -0.005464239 0.004652738 -0.007099696 -0.006509535 -0.001487186 0.003677680 -0.007125440 -0.002971651 -0.003772170 0.007732731 0.000037511 0.000760270 -0.003751488 -0.005783424 0.001604799 -0.001447359 -0.008636317 0.000894503 0.004374076 0.004981055 0.000637452 0.008000505 -0.003185374 0.005800325 0.019285338 -0.001736122 -0.000625211 -0.008647478 0.000117531 0.006175157 -0.000756295 0.001151852 -0.005402628 0.002167765 -0.000836024 0.042861928 0.010638510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.23606791433 -1329.23608166199 -0.000013747656 -1329.23608094580 0.000000716190 -1329.23608192233 -0.000000976536 -1329.23608193385 -0.000000011519 -1329.23608193830 -0.000000004451 -1329.23608193853 -0.000000000232 -1329.23608193857 -0.000000000035 -1329.23608193855 0.000000000018 -1329.23608194 9 1.323074064531e+03 -8.629705164847e+03 3.214494413914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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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31.502594 31.510831 31.544147 31.571598 31.586516 41.484535 41.529573 41.565571 41.585900 29.118358 29.116777 29.117812 29.117660 22.044139 22.045744 22.045110 22.047255 22.045464 22.045886 15.959462 15.958279 15.956497 15.958685 15.953706 15.957896 15.958123 15.955148 15.959209 15.950944 15.958696 15.956928 15.956126 15.957298 15.958459 15.955724 15.958603 15.957506 2.218061 2.274254 2.117724 2.600334 1.878953 2.483756 1.935507 1.946933 2.060473 2.108425 1.391376 1.817436 1.634329 1.715332 1.752237 1.436142 1.592507 1.702961 1.746063 1.686866 1.722215 1.508375 1.626966 1.436620 1.484991 1.399909 1.424941 1.500479 1.726834 1.470815 1.504733 1.627830 1.152742 1.478515 1.556089 1.395570 1.504608 1.162270 1.300501 1.633863 1.535248 1.427849 1.496408 1.137959 1.416918 1.416731 1.253895 1.252823 1.271519 1.338567 1.227804 1.571145 1.247840 1.771012 1.540762 1.159553 1.340079 2.125459 1.300987 2.014101 2.072799 1.112466 1.422679 1.560194 2.187249 1.433805 1.802088 2.123756 2.092214 2.101165 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57.379526 57.387092 57.395216 57.390492 80.070989 80.071251 80.072137 80.070785 80.070610 80.069795 105.849548 105.845031 105.842907 105.846205 1.323074064531D+03 PT25605.900S Tue Jul 4 17:23:17 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13232 0.85935 0.94195 0.91248 1.24296 1.04634 1.15178 0.37508 0.23374 0.34577 1.13227 0.85949 0.94344 0.89901 0.97780 1.34356 1.14920 0.18239 0.53121 0.38881 1.13230 0.85946 0.94377 0.91252 1.03729 1.29254 1.13357 0.26790 0.47490 0.36575 1.13224 0.85958 0.93919 0.89658 1.25836 1.10310 1.11485 0.48979 0.29863 0.35553 1.15911 0.83095 0.83107 0.68056 1.00631 0.98938 1.13794 0.04637 0.07377 0.39332 1.15969 0.83037 0.88085 0.74167 0.94727 1.09864 0.90282 0.02129 0.18259 0.28618 1.15957 0.83042 0.87083 0.72547 0.90999 1.11377 0.96280 -0.09044 0.27639 0.30610 1.15906 0.83121 0.81938 0.70372 0.96112 1.00007 1.17737 0.08742 0.15516 0.44410 1.15955 0.83054 0.87044 0.70880 1.06870 0.97930 0.94113 0.18954 0.03061 0.29482 1.15907 0.83135 0.81802 0.74964 1.01095 0.95488 1.18163 0.19650 0.21249 0.51712 1.17432 0.81403 0.74571 0.51189 0.85037 0.89895 0.85531 0.21920 0.02971 0.12718 1.17441 0.81403 0.75412 0.55037 0.92472 0.80557 0.82257 0.14705 0.01238 0.06995 1.17433 0.81403 0.74539 0.54926 0.76843 0.91821 0.91254 -0.00501 0.19331 0.12825 1.17437 0.81395 0.75001 0.53363 0.91541 0.73964 0.93167 0.03727 0.03274 0.17025 1.17431 0.81420 0.74469 0.59458 0.85899 0.95982 0.81143 0.08540 0.20421 0.09877 1.17418 0.81395 0.77022 0.20726 0.86076 0.92731 0.85348 -0.06889 0.12323 0.18249 1.17428 0.81417 0.77467 0.41730 0.94229 0.83090 0.84456 0.14672 0.12429 0.20723 1.17405 0.81396 0.75249 0.32810 0.88319 0.92242 0.90621 0.00603 0.13399 0.24227 1.17421 0.81416 0.72356 0.64114 0.91763 0.90089 0.88102 0.19550 0.17986 0.10018 1.17439 0.81401 0.75141 0.35735 0.77355 0.92702 0.88111 0.18754 -0.15199 -0.20622 1.17425 0.81424 0.72312 0.61359 0.90265 0.86734 0.90736 0.17329 0.05860 0.19340 1.17425 0.81426 0.72454 0.60988 0.91084 0.88973 0.87688 0.18921 0.12129 0.11219 1.17422 0.81422 0.72615 0.61677 0.92369 0.90153 0.87068 0.19606 0.15964 0.04457 1.17420 0.81411 0.72040 0.69287 0.89440 0.90256 0.90888 0.17598 0.18702 0.18239 1.17438 0.81405 0.74395 0.56148 0.77876 0.91970 0.91460 0.26344 0.06868 0.19311 1.17424 0.81427 0.73361 0.60315 0.80613 0.89135 0.96633 0.04044 0.10617 0.21935 1.17439 0.81404 0.77681 0.24273 0.91898 0.85795 0.78009 0.13988 -0.01475 0.15548 1.17436 0.81428 0.77945 0.23806 0.87471 0.87254 0.80881 0.01535 0.23716 0.18789 0.51655 0.18251 0.52023 0.24538 0.52168 0.22399 0.51514 0.20218 0.52066 0.26228 0.51831 0.26630 0.49546 0.17251 0.49676 0.16204 0.51640 0.21882 0.51819 0.26699 0.51689 0.25717 0.51853 0.27529 0.51978 0.27336 0.51828 0.27670 0.52010 0.27050 0.51626 0.27053 0.51731 0.26781 0.51523 0.26944 0.51742 0.24949 0.52167 0.24961 0.51856 0.24629 0.51902 0.24719 0.48422 0.13872 0.49202 0.17053 0.49036 0.17091 0.49279 0.18809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.241773 -0.407180 -0.420003 -0.447869 -0.148784 -0.051380 -0.064910 -0.338621 -0.073420 -0.631640 -0.226668 -0.075169 -0.198752 -0.098931 -0.346392 0.155998 -0.276421 -0.162707 -0.528148 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13243 0.85926 0.94936 0.92611 1.14954 1.09323 1.15658 0.32670 0.28263 0.37132 1.13234 0.85945 0.94536 0.91477 0.98796 1.17546 1.27990 0.26011 0.40085 0.48535 1.13230 0.85955 0.93616 0.92251 1.10827 1.02662 1.31547 0.41782 0.26920 0.50692 1.13231 0.85950 0.93668 0.92550 1.15284 1.10525 1.18751 0.43941 0.29843 0.42655 1.15921 0.83094 0.82982 0.70970 0.97411 0.97667 1.13605 0.07102 0.08287 0.42053 1.15982 0.83027 0.88677 0.77542 0.94580 1.07786 0.88061 0.05687 0.17391 0.29625 1.15950 0.83060 0.85206 0.76692 0.91315 1.08895 0.99712 -0.02557 0.33005 0.36149 1.15908 0.83122 0.81835 0.72030 0.94933 1.00007 1.18051 0.07816 0.16308 0.45664 1.15959 0.83051 0.87173 0.71882 1.03494 0.98678 0.95253 0.17108 0.05980 0.32755 1.15905 0.83134 0.81990 0.74546 1.00728 0.95938 1.19000 0.19713 0.18825 0.52216 1.17443 0.81401 0.74498 0.54418 0.76727 0.89780 0.89087 0.10224 0.07652 0.13996 1.17448 0.81404 0.75221 0.56429 0.87187 0.75227 0.90121 0.10815 0.02702 0.09556 1.17445 0.81406 0.74428 0.57589 0.78373 0.84775 0.91644 0.04213 0.11463 0.15638 1.17450 0.81395 0.74981 0.53953 0.89402 0.81277 0.82785 0.00825 0.15541 0.10424 1.17439 0.81424 0.73887 0.61334 0.82525 0.91020 0.85523 0.10463 0.17557 0.13798 1.17427 0.81406 0.76658 0.21970 0.85401 0.90633 0.83348 -0.06495 0.04121 0.19394 1.17439 0.81419 0.77757 0.42819 0.92205 0.81807 0.83099 0.12765 0.11080 0.22057 1.17414 0.81406 0.74754 0.39610 0.85611 0.90277 0.90236 0.01309 0.10458 0.26211 1.17427 0.81419 0.72253 0.65240 0.89779 0.88422 0.88823 0.19009 0.14196 0.15552 1.17443 0.81404 0.74880 0.39782 0.80222 0.90105 0.85868 0.13191 -0.15694 -0.10216 1.17430 0.81426 0.72265 0.62693 0.88482 0.85025 0.91766 0.14682 0.06014 0.21155 1.17430 0.81428 0.72323 0.62827 0.88668 0.89712 0.86882 0.14088 0.17007 0.11156 1.17426 0.81424 0.72388 0.64267 0.92474 0.87834 0.87077 0.17909 0.13092 0.09369 1.17428 0.81415 0.72158 0.69894 0.88546 0.88162 0.90460 0.14865 0.13933 0.19525 1.17444 0.81405 0.74656 0.57499 0.79553 0.90046 0.88891 0.23643 0.05574 0.19543 1.17431 0.81425 0.73137 0.63638 0.80202 0.89877 0.93393 0.05929 0.15040 0.18581 1.17441 0.81405 0.77976 0.23519 0.91017 0.87033 0.76835 0.10145 -0.00862 0.17297 1.17440 0.81431 0.77971 0.22599 0.86995 0.86956 0.79701 0.00403 0.15825 0.18715 0.51573 0.20775 0.51424 0.25609 0.51426 0.24530 0.51564 0.24356 0.51624 0.27370 0.51487 0.31285 0.47102 0.15575 0.48215 0.15441 0.51151 0.22014 0.51295 0.27577 0.51238 0.27320 0.51344 0.28401 0.51518 0.28738 0.51316 0.28361 0.51559 0.28326 0.51074 0.28714 0.50933 0.25057 0.51137 0.28843 0.51225 0.26663 0.51566 0.26168 0.51502 0.27326 0.50993 0.23245 0.43840 0.13835 0.47943 0.16101 0.48625 0.16788 0.48818 0.18600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247163 -0.441548 -0.494825 -0.463955 -0.190922 -0.083580 -0.274266 -0.356737 -0.113334 -0.619950 -0.152253 -0.061084 -0.169730 -0.080328 -0.349693 0.261366 -0.224456 -0.172850 -0.521195 0.430152 -0.409378 -0.415209 -0.432600 -0.563860 -0.382539 -0.386528 0.181940 0.119635 0.276517 0.229668 0.240449 0.240796 0.210055 0.172288 0.373229 0.363441 0.268349 0.211278 0.214416 0.202553 0.197441 0.203229 0.201151 0.202121 0.240093 0.200198 0.221114 0.222663 0.211718 0.257613 0.423248 0.359566 0.345877 0.325820 0.00000 -1.49160929e-01 -8.33496682e-01 6.10638563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3791 -2.1185 1.5521 2.6535 -164.7281 -132.0742 -171.6737 -16.2042 -6.1041 -6.0752 -8.5695 24.0845 -15.5150 -16.2042 -6.1041 -6.0752 4.4831 14.4338 7.5997 62.7833 -37.7573 -22.8669 -11.0612 -1.4001 7.1418 -2.4529 -10756.6464 -3860.7668 -772.2890 -406.5799 -208.4158 -395.5978 247.3363 45.1830 355.5545 -2522.8719 -2033.1426 -1037.2439 132.6168 54.5008 -51.3004 0 -1329.2360819 3.425E-9 2.176E-5 -6.3711765,17.9062048,-11.5350283,-12.0474259,-4.5382387,-4.5167752 C01 [X(C18H26N6O4)] -0.1491609 -0.8334967 0.6106386 @ -0.000038972 -0.000066910 0.000019003 0.000052151 -0.000013261 -0.000044199 -0.000013533 0.000084810 0.000013747 0.000054414 0.000025189 0.000008476 -0.000047558 -0.000023750 -0.000014057 0.000025298 -0.000002928 0.000014310 0.000016049 0.000007473 -0.000036292 -0.000001860 -0.000004041 -0.000027920 -0.000008258 -0.000023441 0.000009474 -0.000001720 0.000001268 0.000018343 -0.000019923 -0.000030196 -0.000041199 0.000063849 0.000036915 0.000025911 0.000027327 -0.000046934 -0.000023739 -0.000004469 0.000058222 -0.000049236 -0.000047980 0.000030494 -0.000044387 0.000010613 -0.000006075 0.000050116 0.000006852 0.000013522 -0.000021650 -0.000017263 0.000014889 -0.000009175 0.000012639 0.000002633 0.000013527 -0.000019043 -0.000008007 -0.000000608 -0.000004730 -0.000006054 0.000002598 0.000003044 0.000003233 -0.000010937 0.000009386 0.000016813 0.000015580 0.000022330 -0.000011273 0.000019890 0.000002878 0.000008012 -0.000001387 -0.000011630 -0.000008582 -0.000000853 -0.000003040 -0.000004486 -0.000035979 -0.000010614 0.000025933 0.000033386 0.000000807 -0.000007924 0.000003234 -0.000003588 0.000004837 0.000004978 -0.000009516 -0.000000640 0.000014058 -0.000011091 0.000001997 -0.000001304 -0.000002187 -0.000002247 0.000006056 0.000001688 0.000000067 0.000008143 -0.000018759 0.000017055 0.000045904 0.000005334 -0.000002252 0.000003415 -0.000001553 0.000000212 -0.000003496 -0.000004297 0.000000530 0.000002497 -0.000001931 -0.000003519 -0.000007140 0.000002582 -0.000000094 0.000000202 -0.000000303 -0.000000893 0.000001785 0.000003029 -0.000002352 0.000003447 0.000003955 -0.000002717 0.000000250 -0.000009339 -0.000005800 -0.000001965 -0.000001031 -0.000005071 -0.000001560 -0.000007758 -0.000004864 0.000000716 0.000001360 0.000003030 -0.000006226 0.000000614 -0.000004860 0.000009041 0.000010016 0.000014597 0.000011617 -0.000004216 0.000000213 -0.000008290 -0.000013272 -0.000077880 0.000046509 0.000006487 0.000004085 -0.000008000 -0.000001864 0.000001595 -0.000000877 -0.000001405 -0.000000572 -0.000005738 364.23039999999975 AuxInfo=1/0/N:22,23,21,25,19,24,26,15,17,20,14,18,13,11,27,16,12,28,10,8,6,9,7,5,4,3,2,1/CRV:4.3,9.3,10.3,12.3,15.3,16.3,18.3,21.2,22.2,23.2/rA:54OOOONN2N2NN2NCCCCCC3C3C3CC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;;s19;s19;s21;s22;s20;s20s23;s8s24;s9s10s18;s7s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s17;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s4;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000130198 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H26N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.23039999999975 0 1 AuxInfo=1/0/N:22,23,21,25,19,24,26,15,17,20,14,18,13,11,27,16,12,28,10,8,6,9,7,5,4,3,2,1/CRV:4.3,9.3,10.3,12.3,15.3,16.3,18.3,21.2,22.2,23.2/rA:54OOOONN2N2NN2NCCCCCC3C3C3CC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;;s19;s19;s21;s22;s20;s20s23;s8s24;s9s10s18;s7s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s17;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s4;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4308.inp" -scrdir="/scratch/" chk=000130198-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 000130198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000088 0.070817 0.023435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.592625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2762.9005591520 332 776 332 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C18H26N6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.23039999999975 AuxInfo=1/0/N:22,23,21,25,19,24,26,15,17,20,14,18,13,11,27,16,12,28,10,8,6,9,7,5,4,3,2,1/CRV:4.3,9.3,10.3,12.3,15.3,16.3,18.3,21.2,22.2,23.2/rA:54OOOONN2N2NN2NCCCCCC3C3C3CC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s5s11;s3s11;s1s13;s4s14;s5s7;s5s6;s6s16;;s19;s19;s21;s22;s20;s20s23;s8s24;s9s10s18;s7s8s9;s11;s12;s13;s14;s15;s15;s2;s3;s17;s19;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s4;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2269526 0.1187964 0.0825329 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= 24310 NPrTT= 123922 LenC2= 20081 LenP2D= 60704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 321 321 321 321 321 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1328.77162150466 -1328.79259768967 -0.020976185003 -1329.16376892446 -0.371171234796 -1329.16750342341 -0.003734498951 -1329.22969431465 -0.062190891233 -1329.23536260181 -0.005668287166 -1329.23590775537 -0.000545153557 -1329.23594794463 -0.000040189259 -1329.23595878335 -0.000010838724 -1329.23602812244 -0.000069339089 -1329.23603657763 -0.000008455185 -1329.23603411947 0.000002458154 -1329.23603710564 -0.000002986169 -1329.23603719090 -0.000000085256 -1329.23603719259 -0.000000001686 -1329.23603719274 -0.000000000151 -1329.23603719288 -0.000000000144 -1329.23603719 17 1.323074422326e+03 -8.629705363790e+03 3.214494345120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523220 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= 700000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 5.13D+02 1.12D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.93D+02 2.22D+00. 162 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 5.64D-01 5.78D-02. 162 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 3.99D-04 1.44D-03. 106 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 5.80D-08 2.09D-05. 13 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 6.18D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 2.09D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 769 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.732 3.119 294.772 -12.694 12.651 160.102 527.749 -3.886 518.494 -32.241 47.000 288.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11183.800S Tue Jul 4 18:10:12 2017 -18.79717 -18.77920 -18.77056 -18.71824 -14.06302 -14.02045 -14.00895 -13.99916 -13.99898 -13.98799 -10.00386 -10.00156 -9.99220 -9.98245 -9.97722 -9.97452 -9.96460 -9.96127 -9.94100 -9.92450 -9.92395 -9.89346 -9.89309 -9.88923 -9.88422 -9.88158 -9.88143 -9.88030 -0.98286 -0.96055 -0.94140 -0.93794 -0.91323 -0.89070 -0.86736 -0.83122 -0.81694 -0.79158 -0.74909 -0.72735 -0.70891 -0.69397 -0.68033 -0.65783 -0.64224 -0.62617 -0.60456 -0.58705 -0.57393 -0.56615 -0.55087 -0.54579 -0.53467 -0.52067 -0.50935 -0.50808 -0.49709 -0.48705 -0.47268 -0.46239 -0.44288 -0.44070 -0.42846 -0.42522 -0.42414 -0.41757 -0.41667 -0.40657 -0.40304 -0.39679 -0.39109 -0.38918 -0.38761 -0.37256 -0.36989 -0.36681 -0.36084 -0.34634 -0.34483 -0.34405 -0.33043 -0.32891 -0.32438 -0.31726 -0.31292 -0.31035 -0.30076 -0.29701 -0.28745 -0.27350 -0.26330 -0.26247 -0.25747 -0.25373 -0.25091 -0.24481 -0.23502 -0.22843 -0.22035 -0.20903 -0.19984 -0.19455 -0.19134 -0.17265 -0.04951 -0.02472 -0.00421 0.00058 0.00300 0.03243 0.05192 0.06503 0.06992 0.08035 0.08415 0.09184 0.09701 0.09983 0.10074 0.10995 0.11161 0.11403 0.11513 0.11894 0.12087 0.12520 0.12772 0.13367 0.13665 0.14188 0.14713 0.15061 0.15169 0.16055 0.16242 0.16422 0.17067 0.17317 0.18061 0.18136 0.18997 0.19141 0.19624 0.19996 0.20351 0.20901 0.21146 0.21436 0.21617 0.22112 0.22438 0.22866 0.23050 0.23399 0.24093 0.24259 0.24590 0.25067 0.26601 0.26933 0.27083 0.27320 0.27981 0.28498 0.28927 0.29522 0.30493 0.30707 0.31169 0.31237 0.31926 0.32613 0.33059 0.33439 0.33846 0.34474 0.34785 0.34880 0.35280 0.35567 0.36431 0.36734 0.37206 0.37271 0.37651 0.38529 0.38903 0.39366 0.39722 0.40385 0.40687 0.41080 0.41781 0.42077 0.42752 0.43880 0.44179 0.44658 0.45207 0.45331 0.46919 0.47464 0.48433 0.48475 0.48750 0.49584 0.50577 0.51479 0.51993 0.52395 0.53617 0.54440 0.54702 0.56214 0.57148 0.57433 0.58556 0.59348 0.60721 0.61777 0.62650 0.63048 0.63851 0.64349 0.65520 0.67034 0.68097 0.68939 0.69514 0.72227 0.73504 0.74471 0.75679 0.76631 0.77551 0.78801 0.79610 0.79922 0.81325 0.82529 0.83051 0.84082 0.85194 0.86698 0.88052 0.88652 0.89799 0.90228 0.91283 0.92142 0.92854 0.94167 0.95239 0.95902 0.97070 0.97523 0.98124 0.99090 0.99771 1.00295 1.01275 1.02851 1.03390 1.03601 1.05301 1.05956 1.06495 1.08694 1.09780 1.11382 1.11733 1.13029 1.13280 1.13845 1.14569 1.14889 1.16359 1.17365 1.19404 1.20147 1.21130 1.22504 1.23129 1.23760 1.25671 1.26187 1.27681 1.29784 1.32566 1.34767 1.37845 1.38656 1.42464 1.42943 1.44841 1.47230 1.47865 1.50692 1.52640 1.59822 1.67876 1.77715 1.79565 1.80358 22.35029 22.41225 22.42069 22.45693 22.50240 22.51002 22.54964 22.56495 22.58485 22.59172 22.60687 22.62100 22.63084 22.66483 22.67601 22.69339 22.72344 22.75754 31.46390 31.50259 31.51083 31.54414 31.57159 31.58651 41.48455 41.52960 41.56558 41.58590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247328 -0.441618 -0.494868 -0.463991 -0.191151 -0.083557 -0.274278 -0.356920 -0.113295 -0.619936 -0.152262 -0.060544 -0.169718 -0.080259 -0.349641 0.261526 -0.224382 -0.172733 -0.521459 0.430467 -0.409118 -0.415432 -0.432393 -0.563985 -0.382862 -0.386230 0.181842 0.119556 0.276462 0.229569 0.240449 0.240794 0.210021 0.172219 0.373225 0.363431 0.268329 0.211315 0.214473 0.202517 0.197423 0.203259 0.201148 0.202092 0.240058 0.200195 0.221085 0.222746 0.211638 0.257556 0.423239 0.359610 0.345892 0.325820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N N N C C C C C C C C C C C C C C C C C C -0.247328 -0.068393 -0.131437 -0.040752 -0.191151 -0.083557 -0.274278 0.002691 -0.113295 0.051775 0.124200 0.169026 0.070731 0.160535 0.032599 0.261526 0.043947 -0.172733 -0.095670 0.430467 -0.009177 -0.011025 0.009758 -0.142705 -0.160115 0.082964 0.181842 0.119556 0.00000 -1.76881618e-01 -9.08874062e-01 4.81902262e-01 3.13731571e+02 3.11891697e+00 2.94771579e+02 -1.26939109e+01 1.26509151e+01 1.60101862e+02 -15.5131 -3.5966 -0.0006 0.0005 0.0007 2.6822 5.7536 24.4141 29.5138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7732 24.3625 29.5028 39.9344 53.3003 60.1626 65.4225 83.9415 110.4416 123.0784 134.7137 146.8556 164.8560 171.8775 187.9557 214.5872 227.7797 231.1706 234.7197 248.6495 259.9222 278.1971 282.9285 296.6988 326.6490 333.0562 361.1563 372.4687 380.8514 411.1224 414.2671 428.0513 460.0099 503.7849 508.6529 520.1298 533.6112 540.9766 552.4006 555.2716 576.1625 598.1265 626.3039 630.5085 651.5323 659.8181 690.4039 698.7421 713.6673 720.1019 752.9268 773.0467 791.0732 798.1957 802.2025 807.3771 821.5680 839.7137 850.9154 860.4408 873.9810 906.0480 926.5527 939.2034 942.0042 948.8673 958.4193 975.0591 976.3036 1001.4681 1026.8408 1027.5323 1032.2444 1048.8178 1051.5859 1063.0819 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