Gaussian 09 GINC-KIMIK2022 CBGUSER 000222939 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 353.7191999999998 0 1 AuxInfo=1/0/N:15,16,10,11,20,18,19,12,13,26,23,21,6,24,7,25,8,9,5,27,17,14,22,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,18.3,20.3,21.3,22.3,23.3,25.2/rA:55ClNNN2CCCCC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s5;s5;s2;s2;s9;s9;s3;s10;s11;s14;s12;s13;s18s19;s14;s4s17;s17;s4s21;s22;s23;s1s25s26;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13786.inp" -scrdir="/scratch/" chk=000222939.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222939 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 7 10 11 8 14 39 22 24 6 8 9 28 7 29 30 31 32 33 34 12 13 15 35 36 16 37 38 18 40 19 41 17 21 42 43 44 45 46 47 22 23 20 48 20 49 50 24 51 25 26 52 53 27 54 27 55 1.7278 1.4997 1.5018 1.5012 1.4828 1.4015 1.0245 1.3888 1.3368 1.5407 1.549 1.5131 1.1272 1.5402 1.1059 1.1091 1.1108 1.1146 1.1135 1.114 1.4035 1.4036 1.5294 1.1136 1.1113 1.5294 1.1138 1.1113 1.3973 1.0903 1.3973 1.088 1.4513 1.3942 1.0962 1.0987 1.0943 1.0972 1.0982 1.0944 1.4269 1.427 1.3983 1.0893 1.3985 1.0889 1.0879 1.4165 1.0854 1.4349 1.3734 1.0919 1.0986 1.3687 1.0925 1.4223 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 8 14 22 6 6 6 8 8 9 5 5 5 7 7 29 2 2 2 6 6 31 3 3 3 5 5 33 5 5 12 2 2 2 15 15 35 2 2 2 16 16 37 9 9 18 9 9 19 3 3 17 10 10 10 42 42 43 11 11 11 45 45 46 14 14 22 12 12 20 13 13 20 18 18 19 14 14 24 4 4 17 17 17 26 4 4 21 22 22 27 23 23 27 1 1 25 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 10 11 11 14 39 39 24 8 9 28 9 28 28 7 29 30 29 30 30 6 31 32 31 32 32 5 33 34 33 34 34 12 13 13 15 35 36 35 36 36 16 37 38 37 38 38 18 40 40 19 41 41 17 21 21 42 43 44 43 44 44 45 46 47 46 47 47 22 23 23 20 48 48 20 49 49 19 50 50 24 51 51 17 25 25 26 52 52 21 53 53 27 54 54 27 55 55 25 26 26 111.094 111.3238 111.3531 120.8695 112.9174 116.2053 117.8408 110.2093 111.9062 106.8856 110.4571 108.0135 109.2242 111.6181 110.7455 109.4573 109.1523 109.501 106.2156 109.9791 112.9626 108.8999 109.5914 109.0174 106.262 112.8596 107.1283 109.5406 110.776 109.9527 106.3426 119.4444 121.2764 119.2732 109.9069 108.2776 112.84 108.976 110.1796 106.5252 109.9322 108.2973 112.782 108.9593 110.2241 106.5093 120.3073 119.9367 119.7557 120.2716 120.0734 119.6543 118.8901 122.4023 118.5449 111.9914 110.8579 111.1526 106.6798 107.8954 108.0606 111.9972 110.7487 111.0717 106.9043 107.9731 107.9537 117.4574 123.8288 118.7136 120.2023 119.8158 119.9818 120.237 119.8487 119.9143 119.7084 120.1452 120.1464 119.478 121.4441 119.0775 122.7603 117.4547 119.7845 121.2443 119.1383 119.6174 123.9017 116.3888 119.7093 118.6863 118.5487 122.765 118.8959 121.5939 119.5102 119.6909 117.6343 122.6748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 14 39 39 39 8 8 39 39 24 24 22 22 8 8 8 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 8 8 28 28 5 5 5 29 29 29 30 30 30 5 5 13 13 5 5 12 12 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 9 9 40 40 9 9 41 41 3 3 21 21 3 3 17 17 14 14 23 23 14 14 22 22 12 12 48 48 13 13 49 49 14 14 51 51 4 4 17 17 17 17 52 52 22 22 54 54 23 23 55 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 14 14 14 14 22 22 24 24 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 31 32 6 31 32 15 35 36 15 35 36 16 37 38 16 37 38 5 33 34 5 33 34 17 21 17 21 17 25 21 53 7 29 30 7 29 30 7 29 30 3 33 34 3 33 34 3 33 34 12 13 12 13 12 13 2 31 32 2 31 32 2 31 32 18 40 18 40 19 41 19 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 20 48 20 48 20 49 20 49 22 23 22 23 24 51 24 51 4 25 4 25 26 52 26 52 19 50 19 50 18 50 18 50 4 53 4 53 27 54 27 54 27 55 27 55 1 26 1 26 1 25 1 25 79.038 -43.7498 -161.5588 -156.2447 80.9675 -36.8415 -160.2925 -41.3574 76.2976 75.0067 -166.0582 -48.4032 75.49 -165.5687 -47.9551 -159.9383 -40.997 76.6166 -76.0756 161.7336 46.7846 68.1454 -54.0454 -168.9944 164.8516 -19.8546 21.7359 -162.9703 0.1153 -179.6444 -0.0542 179.7611 -166.5655 71.5993 -45.1774 70.1056 -51.7297 -168.5064 -49.4287 -171.264 71.9593 178.32 -61.5617 55.6898 -57.5106 62.6077 179.8592 61.8856 -177.9961 -60.7446 -122.7206 58.1782 114.0904 -65.0108 -4.5708 176.3281 69.2196 -166.0289 -50.1119 -168.0301 -43.2786 72.6384 -52.1431 72.6084 -171.4746 -179.2691 0.9105 -0.1498 -179.9702 179.281 -1.0382 0.1783 179.8592 -68.8871 50.1338 170.3429 172.6073 -68.3718 51.8373 56.0668 175.0877 -64.7032 -63.3998 55.8352 175.7833 178.0659 -62.6991 57.249 61.529 -179.236 -59.2879 0.0816 -179.9553 179.9024 -0.1345 -0.139 179.816 -179.8212 0.1338 174.0581 -5.8293 -1.4189 178.6937 -173.8053 5.9405 1.504 -178.7502 0.6225 -179.6232 -179.4842 0.2701 179.7178 -0.2359 -0.1682 179.8781 -0.0403 -179.9681 179.9967 0.0689 0.0689 179.9968 -179.8861 0.0418 -0.786 179.4045 179.4621 -0.3474 179.6209 -0.4359 -0.1463 179.7969 -0.0569 -179.9743 179.8965 -0.0209 -179.9864 -0.0864 0.0729 179.9729 -179.9077 0.1903 0.0114 -179.8905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 330 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 20946 LenP2D= 63650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.61D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00251 0.00321 0.00377 0.00415 0.00421 0.00533 0.00556 0.00653 0.00803 0.00898 0.00968 0.01484 0.01619 0.01677 0.01735 0.01813 0.01881 0.01955 0.01972 0.02000 0.02031 0.02071 0.02075 0.02084 0.02088 0.02105 0.02110 0.02113 0.02118 0.02119 0.02127 0.02129 0.02182 0.02221 0.02291 0.03654 0.03814 0.04036 0.04265 0.04366 0.04749 0.05083 0.05196 0.05312 0.05411 0.05448 0.05486 0.05495 0.05521 0.05607 0.05661 0.05892 0.08244 0.09197 0.09396 0.09438 0.09697 0.12309 0.12790 0.12895 0.13003 0.13120 0.14947 0.15685 0.15918 0.15956 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16019 0.16079 0.16119 0.16141 0.16807 0.18281 0.18452 0.18915 0.20371 0.21958 0.21975 0.21999 0.22008 0.22378 0.22418 0.22792 0.23148 0.23348 0.23817 0.24453 0.24672 0.24944 0.24967 0.25056 0.26279 0.27150 0.27974 0.28857 0.29473 0.29782 0.30029 0.30445 0.30954 0.31585 0.32142 0.32194 0.32228 0.32241 0.32332 0.32390 0.32455 0.32520 0.32619 0.32806 0.33201 0.33529 0.33841 0.33846 0.33910 0.34006 0.34217 0.34313 0.34376 0.34415 0.34544 0.34687 0.34825 0.34907 0.34933 0.34990 0.35051 0.35130 0.35376 0.37032 0.38095 0.38953 0.39155 0.40590 0.41574 0.41612 0.41965 0.42661 0.43516 0.44506 0.45187 0.45798 0.45931 0.46139 0.47276 0.47635 0.48500 0.51174 0.56017 RFO step: Lambda=-6.55635197D-08. 1 2 0.00117853 0.00000065 0.00000031 0.00000002 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 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 3.45133 2.81187 2.81546 2.81582 2.77305 2.61649 1.92492 2.62875 2.55252 2.93170 2.95295 2.89188 2.09216 2.92410 2.09366 2.09630 2.11381 2.08847 2.09120 2.09142 2.68112 2.68560 2.91181 2.08987 2.11581 2.91067 2.08835 2.11560 2.67192 2.07283 2.66955 2.07396 2.75514 2.67373 2.08795 2.08768 2.09025 2.08771 2.08724 2.09022 2.73866 2.70296 2.67122 2.07089 2.67384 2.07149 2.07062 2.68482 2.06509 2.70923 2.64308 2.07194 2.07376 2.62622 2.06493 2.68841 2.06608 1.96167 1.97127 1.96249 2.17142 2.02939 2.05942 2.02386 1.92479 1.98367 1.85513 1.92378 1.87854 1.89357 1.95928 1.93558 1.90725 1.90062 1.90333 1.85460 1.95785 1.94471 1.89367 1.90995 1.89447 1.85985 1.99370 1.87948 1.90355 1.91131 1.90649 1.86491 2.10110 2.11907 2.06188 1.97207 1.88391 1.93978 1.89444 1.91604 1.85289 1.97311 1.88017 1.93941 1.89337 1.91735 1.85571 2.11356 2.07876 2.09085 2.11211 2.09296 2.07812 2.09920 2.13914 2.04472 1.95395 1.92311 1.92969 1.87962 1.87815 1.89744 1.95527 1.92026 1.92681 1.88454 1.87925 1.89602 2.05807 2.15567 2.06944 2.09690 2.09072 2.09556 2.09780 2.09217 2.09321 2.08411 2.10005 2.09903 2.09197 2.12060 2.07053 2.16060 2.04034 2.08224 2.12254 2.11399 2.04662 2.18706 2.01974 2.07633 2.08786 2.05453 2.14080 2.07070 2.11395 2.09853 2.08846 2.06119 2.13354 1.39814 -0.75008 -2.79232 -2.64191 1.49305 -0.54918 -2.68549 -0.59053 1.43465 1.34997 -2.83825 -0.81308 1.34270 -2.84875 -0.82258 -2.69778 -0.60603 1.42013 -1.36377 2.79245 0.77480 1.54389 -0.58307 -2.60072 3.09855 -0.06089 0.19458 -2.96485 0.00467 -3.14003 0.00779 3.13882 -2.77688 1.37584 -0.66295 1.33599 -0.79447 -2.83326 -0.74553 -2.87599 1.36841 3.04672 -1.12708 0.90975 -1.03210 1.07728 3.11412 1.03003 3.13941 -1.10694 -2.26278 0.93118 1.84955 -1.23968 -0.20332 2.99064 1.16803 -2.94748 -0.92424 -2.96493 -0.79725 1.22599 -0.94815 1.21953 -3.04042 -3.09593 0.03921 -0.00502 3.13013 3.09672 -0.04743 0.00635 -3.13780 -1.07398 1.01734 3.11527 3.12028 -1.07158 1.02635 1.10205 -3.08981 -0.99189 -1.06172 1.03474 3.12722 3.13731 -1.04941 1.04307 1.11559 -3.07113 -0.97865 0.00085 3.14140 -3.13425 0.00630 -0.00352 3.13794 3.14061 -0.00112 3.13029 -0.00784 0.00559 -3.13254 -3.11879 0.03721 0.00549 -3.12169 -0.01125 3.13351 3.12705 -0.01137 -3.13456 0.01659 0.01051 -3.12152 0.00212 -3.14002 -3.13842 0.00262 -0.00081 3.14134 3.14092 -0.00012 -0.01315 3.13931 3.11444 -0.01628 -3.13416 0.00577 0.00447 -3.13877 -0.00254 -3.14084 3.12985 -0.00846 -3.14089 0.00377 0.00244 -3.13608 3.13978 -0.00484 -0.00507 3.13350 0.00002 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 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0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00006 0.00007 -0.00006 0.00001 0.00005 -0.00005 -0.00005 0.00011 -0.00007 -0.00001 0.00008 0.00009 -0.00007 0.00007 0.00009 -0.00006 0.00007 -0.00076 -0.00066 -0.00060 -0.00089 -0.00079 -0.00073 0.00006 -0.00004 -0.00006 0.00019 0.00009 0.00007 0.00030 0.00045 0.00050 0.00097 0.00112 0.00117 -0.00092 -0.00129 -0.00161 -0.00197 -0.00008 0.00008 -0.00026 -0.00013 0.00070 0.00069 0.00076 0.00075 0.00074 0.00082 0.00070 0.00069 0.00077 -0.00024 -0.00043 -0.00047 -0.00027 -0.00045 -0.00049 -0.00022 -0.00041 -0.00045 -0.00025 -0.00016 -0.00018 -0.00010 -0.00022 -0.00014 -0.00030 -0.00008 -0.00026 -0.00034 -0.00012 -0.00030 -0.00036 -0.00013 -0.00031 0.00000 -0.00001 -0.00009 -0.00009 -0.00001 -0.00001 0.00008 0.00007 0.00040 0.00032 0.00036 0.00026 0.00019 0.00023 0.00027 0.00020 0.00024 -0.00006 -0.00002 -0.00007 0.00003 0.00007 0.00002 0.00009 0.00013 0.00008 0.00004 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00104 -0.00112 -0.00069 -0.00077 0.00076 0.00037 0.00041 0.00001 0.00055 0.00040 0.00063 0.00047 -0.00030 -0.00078 -0.00038 -0.00087 0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00006 -0.00002 0.00008 -0.00004 0.00047 0.00034 -0.00036 -0.00026 -0.00021 -0.00011 0.00002 -0.00015 0.00049 0.00032 -0.00002 -0.00016 -0.00013 -0.00026 0.00013 0.00026 0.00029 0.00042 3.45128 2.81191 2.81545 2.81582 2.77314 2.61651 1.92489 2.62878 2.55252 2.93164 2.95293 2.89184 2.09223 2.92404 2.09369 2.09628 2.11380 2.08848 2.09122 2.09147 2.68107 2.68559 2.91182 2.08991 2.11575 2.91066 2.08839 2.11559 2.67190 2.07280 2.66953 2.07393 2.75506 2.67370 2.08793 2.08765 2.09023 2.08768 2.08721 2.09019 2.73865 2.70290 2.67119 2.07088 2.67383 2.07148 2.07060 2.68478 2.06506 2.70926 2.64310 2.07195 2.07376 2.62618 2.06491 2.68838 2.06604 1.96178 1.97137 1.96236 2.17152 2.02940 2.05944 2.02386 1.92475 1.98370 1.85512 1.92374 1.87857 1.89360 1.95930 1.93552 1.90727 1.90065 1.90337 1.85456 1.95796 1.94483 1.89360 1.90994 1.89444 1.85972 1.99372 1.87937 1.90366 1.91125 1.90657 1.86486 2.10106 2.11908 2.06189 1.97195 1.88404 1.93979 1.89451 1.91598 1.85287 1.97317 1.88011 1.93948 1.89329 1.91736 1.85569 2.11355 2.07879 2.09082 2.11209 2.09297 2.07812 2.09909 2.13923 2.04473 1.95388 1.92313 1.92973 1.87959 1.87819 1.89745 1.95534 1.92031 1.92677 1.88451 1.87925 1.89598 2.05808 2.15565 2.06944 2.09691 2.09071 2.09557 2.09781 2.09217 2.09321 2.08410 2.10004 2.09905 2.09198 2.12060 2.07053 2.16058 2.04035 2.08225 2.12256 2.11400 2.04659 2.18705 2.01968 2.07641 2.08779 2.05454 2.14085 2.07065 2.11390 2.09864 2.08839 2.06117 2.13362 1.39823 -0.75015 -2.79225 -2.64182 1.49299 -0.54911 -2.68625 -0.59119 1.43405 1.34908 -2.83904 -0.81381 1.34276 -2.84879 -0.82264 -2.69759 -0.60595 1.42020 -1.36348 2.79290 0.77530 1.54485 -0.58195 -2.59955 3.09762 -0.06218 0.19298 -2.96682 0.00459 -3.13995 0.00753 3.13868 -2.77619 1.37652 -0.66219 1.33674 -0.79373 -2.83245 -0.74482 -2.87530 1.36917 3.04648 -1.12750 0.90929 -1.03236 1.07684 3.11363 1.02981 3.13901 -1.10738 -2.26302 0.93102 1.84936 -1.23978 -0.20354 2.99050 1.16773 -2.94756 -0.92449 -2.96527 -0.79737 1.22569 -0.94851 1.21939 -3.04073 -3.09594 0.03921 -0.00511 3.13004 3.09671 -0.04744 0.00643 -3.13773 -1.07359 1.01766 3.11563 3.12054 -1.07139 1.02658 1.10232 -3.08961 -0.99165 -1.06179 1.03472 3.12716 3.13734 -1.04934 1.04309 1.11568 -3.07100 -0.97857 0.00088 3.14142 -3.13422 0.00632 -0.00353 3.13794 3.14060 -0.00111 3.12925 -0.00896 0.00490 -3.13331 -3.11802 0.03758 0.00589 -3.12169 -0.01070 3.13391 3.12769 -0.01089 -3.13486 0.01581 0.01013 -3.12238 0.00215 -3.14003 -3.13838 0.00262 -0.00084 3.14134 3.14087 -0.00014 -0.01307 3.13927 3.11491 -0.01593 -3.13452 0.00551 0.00426 -3.13889 -0.00252 -3.14099 3.13033 -0.00814 -3.14092 0.00361 0.00231 -3.13635 3.13991 -0.00458 -0.00478 3.13392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.005393 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.376065e-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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 7 10 11 8 14 39 22 24 6 8 9 28 7 29 30 31 32 33 34 12 13 15 35 36 16 37 38 18 40 19 41 17 21 42 43 44 45 46 47 22 23 20 48 20 49 50 24 51 25 26 52 53 27 54 27 55 1.8264 1.488 1.4899 1.4901 1.4674 1.3846 1.0186 1.3911 1.3507 1.5514 1.5626 1.5303 1.1071 1.5474 1.1079 1.1093 1.1186 1.1052 1.1066 1.1067 1.4188 1.4212 1.5409 1.1059 1.1196 1.5403 1.1051 1.1195 1.4139 1.0969 1.4127 1.0975 1.458 1.4149 1.1049 1.1048 1.1061 1.1048 1.1045 1.1061 1.4492 1.4303 1.4136 1.0959 1.4149 1.0962 1.0957 1.4207 1.0928 1.4337 1.3987 1.0964 1.0974 1.3897 1.0927 1.4226 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 8 8 14 22 6 6 6 8 8 9 5 5 5 7 7 29 2 2 2 6 6 31 3 3 3 5 5 33 5 5 12 2 2 2 15 15 35 2 2 2 16 16 37 9 9 18 9 9 19 3 3 17 10 10 10 42 42 43 11 11 11 45 45 46 14 14 22 12 12 20 13 13 20 18 18 19 14 14 24 4 4 17 17 17 26 4 4 21 22 22 27 23 23 27 1 1 25 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 10 11 11 14 39 39 24 8 9 28 9 28 28 7 29 30 29 30 30 6 31 32 31 32 32 5 33 34 33 34 34 12 13 13 15 35 36 35 36 36 16 37 38 37 38 38 18 40 40 19 41 41 17 21 21 42 43 44 43 44 44 45 46 47 46 47 47 22 23 23 20 48 48 20 49 49 19 50 50 24 51 51 17 25 25 26 52 52 21 53 53 27 54 54 27 55 55 25 26 26 112.3952 112.9453 112.4422 124.4131 116.2755 117.9959 115.9584 110.2824 113.656 106.2911 110.2242 107.6327 108.4935 112.2587 110.9007 109.2772 108.8977 109.0529 106.2608 112.1767 111.4237 108.4995 109.4321 108.5451 106.5614 114.2309 107.6865 109.0652 109.5103 109.2339 106.8512 120.384 121.4135 118.1369 112.9913 107.9401 111.1413 108.5433 109.7809 106.1628 113.0507 107.7257 111.1202 108.4824 109.856 106.3241 121.0979 119.1041 119.797 121.0149 119.9176 119.0673 120.2752 122.5636 117.1537 111.9531 110.1863 110.5631 107.6943 107.6103 108.7156 112.0286 110.0227 110.398 107.9762 107.6734 108.6341 117.9188 123.511 118.5699 120.1437 119.7893 120.067 120.1953 119.8727 119.932 119.4105 120.3239 120.2656 119.8609 121.5016 118.6325 123.7935 116.9027 119.3035 121.6127 121.1226 117.2625 125.3095 115.7227 118.9652 119.6253 117.7159 122.6587 118.6423 121.1205 120.2368 119.6598 118.0973 122.2426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 14 39 39 39 8 8 39 39 24 24 22 22 8 8 8 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 8 8 28 28 5 5 5 29 29 29 30 30 30 5 5 13 13 5 5 12 12 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 9 9 40 40 9 9 41 41 3 3 21 21 3 3 17 17 14 14 23 23 14 14 22 22 12 12 48 48 13 13 49 49 14 14 51 51 4 4 17 17 17 17 52 52 22 22 54 54 23 23 55 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 14 14 14 14 22 22 24 24 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 31 32 6 31 32 15 35 36 15 35 36 16 37 38 16 37 38 5 33 34 5 33 34 17 21 17 21 17 25 21 53 7 29 30 7 29 30 7 29 30 3 33 34 3 33 34 3 33 34 12 13 12 13 12 13 2 31 32 2 31 32 2 31 32 18 40 18 40 19 41 19 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 20 48 20 48 20 49 20 49 22 23 22 23 24 51 24 51 4 25 4 25 26 52 26 52 19 50 19 50 18 50 18 50 4 53 4 53 27 54 27 54 27 55 27 55 1 26 1 26 1 25 1 80.1076 -42.9765 -159.9879 -151.3702 85.5457 -31.4657 -153.8672 -33.8347 82.1994 77.3475 -162.62 -46.5859 76.9308 -163.2211 -47.1303 -154.5713 -34.7232 81.3676 -78.1385 159.9959 44.3929 88.4582 -33.4075 -149.0105 177.5336 -3.4885 11.1488 -169.8733 0.2674 -179.9103 0.4461 179.841 -159.1038 78.8297 -37.9843 76.5464 -45.52 -162.3341 -42.7156 -164.782 78.4039 174.5645 -64.5769 52.1251 -59.1348 61.7239 178.4258 59.0164 179.8751 -63.4229 -129.6475 53.3528 105.9713 -71.0284 -11.6494 171.3509 66.923 -168.8781 -52.955 -169.8782 -45.6793 70.2438 -54.3252 69.8737 -174.2032 -177.384 2.2467 -0.2876 179.3431 177.4287 -2.7176 0.3637 -179.7826 -61.5347 58.2893 178.4917 178.7791 -61.3969 58.8055 63.1426 -177.0333 -56.8309 -60.8323 59.2863 179.1767 179.7546 -60.1268 59.7636 63.9186 -175.9628 -56.0725 0.0487 179.9889 -179.5795 0.3607 -0.2014 179.7908 179.9437 -0.0641 179.3524 -0.4494 0.3205 -179.4812 -178.6934 2.1321 0.3145 -178.8599 -0.6448 179.5369 179.167 -0.6513 -179.5972 0.9508 0.6022 -178.8498 0.1217 -179.9099 -179.8184 0.15 -0.0461 179.9854 179.9616 -0.0068 -0.7537 179.8694 178.4443 -0.9326 -179.5743 0.3309 0.2563 -179.8385 -0.1452 -179.957 179.327 -0.4848 -179.9598 0.216 0.1399 -179.6843 179.896 -0.2771 -0.2905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.7191999999998 AuxInfo=1/0/N:15,16,10,11,20,18,19,12,13,26,23,21,6,24,7,25,8,9,5,27,17,14,22,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,18.3,20.3,21.3,22.3,23.3,25.2/rA:55ClNNN2CCCCC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s5;s5;s2;s2;s9;s9;s3;s10;s11;s14;s12;s13;s18s19;s14;s4s17;s17;s4s21;s22;s23;s1s25s26;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2433251 0.0978142 0.0822246 -9.95709 -9.94156 -9.93828 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0.09611 -0.23712 -0.05332 -0.00977 -0.07561 -0.00791 0.00240 -0.00950 -0.00883 0.00784 -0.07103 -0.03204 -0.02674 0.14549 -0.01043 0.00130 -0.00399 -0.00397 -0.00539 -0.00607 0.01853 -0.00706 -0.00535 -0.03910 0.07447 -0.00454 -0.00402 -0.04097 -0.04864 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 6.1283 1.5592 -3.2224 7.0972 -181.3209 -159.7137 -167.0330 -8.4366 5.4845 0.0176 -11.9650 9.6422 2.3228 -8.4366 5.4845 0.0176 71.1087 -4.3370 -123.3868 17.2647 -26.0450 -63.8328 24.8326 0.0281 -54.5131 -0.9934 -11751.3506 -4184.5024 -2219.7463 675.4060 1085.5732 728.9800 151.3994 918.8270 125.8929 -2677.7469 -2292.5261 -1112.3144 -6.1060 332.2164 275.0668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.7191999999998 AuxInfo=1/0/N:15,16,10,11,20,18,19,12,13,26,23,21,6,24,7,25,8,9,5,27,17,14,22,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,18.3,20.3,21.3,22.3,23.3,25.2/rA:55ClNNN2CCCCC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s5;s5;s2;s2;s9;s9;s3;s10;s11;s14;s12;s13;s18s19;s14;s4s17;s17;s4s21;s22;s23;s1s25s26;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2412373 0.0927488 0.0765991 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= 310 310 311 312 312 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 24753 NPrTT= 123906 LenC2= 20751 LenP2D= 62842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.13D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 309 310 310 310 310 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1515.54443439291 -1515.68913217321 -0.144697780299 -1515.95740453432 -0.268272361103 -1515.92835672361 0.029047810704 -1516.01114085036 -0.082784126751 -1516.01512575879 -0.003984908426 -1516.01543141087 -0.000305652080 -1516.01553068209 -0.000099271223 -1516.01553587989 -0.000005197802 -1516.01540300365 0.000132876240 -1516.01541812804 -0.000015124382 -1516.01541747947 0.000000648567 -1516.01541830011 -0.000000820641 -1516.01541830951 -0.000000009397 -1516.01541831039 -0.000000000884 -1516.01541831062 -0.000000000232 -1516.01541831064 -0.000000000017 -1516.01541831 17 1.510022950437e+03 -8.651002753041e+03 3.072239075457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 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. 2.41104447e+00 6.13438466e-01 -1.26779499e+00 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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034617776 0.019656952 0.022163269 0.016756433 -0.000047620 -0.004412454 0.008405741 -0.005173131 0.006057603 -0.012415082 -0.002143852 0.010788421 -0.002021000 -0.011443690 0.005375413 0.002700707 -0.001010133 -0.001725305 -0.004509974 0.001957475 0.004086990 -0.007751026 -0.001806047 -0.006932956 -0.001323091 -0.011517183 0.003629685 -0.010305106 0.004122640 -0.002008947 -0.009518702 -0.005907946 0.001521115 -0.001556442 -0.001840879 0.004987516 0.000839369 -0.000904586 -0.005013989 -0.001906698 0.017708420 -0.014834609 -0.002074379 -0.002885345 0.000622399 -0.000814945 0.001501454 0.002502986 0.004020473 0.001063438 -0.003760107 -0.002311813 0.004890191 0.010287356 0.002220156 0.006163274 -0.009049393 0.000210516 0.010365936 0.002445233 0.002960846 -0.009586415 0.003073561 -0.003226751 -0.009364593 0.008494034 0.015096191 -0.007234350 -0.010665512 0.004200950 -0.001944842 -0.001737425 0.009787861 -0.018127331 -0.001130353 -0.008370171 0.005991460 0.004914662 0.017355289 0.001654563 -0.015990258 0.002097402 0.005631036 -0.010351564 -0.000106968 0.001140616 -0.001329281 0.000196776 0.000615294 -0.000067615 0.004109244 -0.003034705 0.000014821 -0.000606532 -0.006107567 -0.002712503 0.000696743 -0.001402456 0.003880819 -0.000663638 0.006557937 0.000242812 0.001489862 0.001161605 0.004951579 0.004219045 0.001621387 0.000278913 -0.000393390 0.004431054 -0.003850006 0.003648366 0.000470810 -0.002798399 -0.001528209 -0.002087348 -0.001726817 -0.001275916 -0.003047126 0.001800574 0.001136947 -0.001806239 -0.005640246 0.002775402 -0.001205292 0.004724356 -0.003514784 0.002125137 -0.001943127 0.001992799 -0.007255505 -0.002105452 0.001350333 0.004152178 -0.001470582 -0.003270044 -0.003290336 0.000443106 0.003976404 0.002125712 0.006300600 -0.000788616 0.001771104 0.004120374 0.000957782 0.003259904 -0.003615810 0.000168187 0.005252888 0.000835024 0.002873489 -0.002952157 -0.001591059 -0.001330340 0.004393356 -0.001126111 -0.000102667 0.000856652 -0.000128847 0.000730789 -0.000652418 -0.000202935 -0.000670037 0.003136618 -0.000621558 0.034617776 0.006577850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1516.02933219649 -1516.02933988915 -0.000007692663 -1516.02933976274 0.000000126412 -1516.02933993245 -0.000000169710 -1516.02933993856 -0.000000006111 -1516.02933994022 -0.000000001663 -1516.02933994036 -0.000000000138 -1516.02933994046 -0.000000000102 -1516.02933994 8 1.509191581497e+03 -8.574010817226e+03 3.034214892343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 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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-9.965806 -9.964870 -9.945959 -9.942399 -9.929360 -9.925468 -9.923349 -9.922241 -9.921480 -9.920376 -9.919851 -9.919376 -9.914402 -9.912571 -9.912285 -9.912210 -9.911203 -9.910588 -9.908795 -9.903385 -9.902248 -9.886755 -9.882156 -9.176061 -7.001780 -6.988152 -6.987755 -0.877379 -0.850958 -0.836520 -0.800576 -0.785901 -0.755372 -0.739414 -0.714776 -0.688149 -0.685353 -0.682495 -0.680229 -0.669353 -0.659304 -0.636213 -0.592754 -0.584251 -0.563027 -0.561152 -0.560358 -0.549375 -0.543890 -0.520386 -0.504175 -0.500272 -0.473990 -0.467078 -0.458206 -0.438822 -0.433963 -0.427763 -0.418609 -0.414771 -0.411417 -0.404679 -0.402433 -0.395873 -0.394388 -0.392483 -0.382871 -0.378094 -0.376361 -0.373917 -0.367237 -0.360750 -0.351193 -0.342379 -0.336709 -0.331871 -0.329196 -0.328304 -0.325653 -0.321110 -0.317371 -0.313094 -0.309780 -0.308603 -0.300692 -0.295067 -0.292218 -0.287233 -0.283457 -0.275002 -0.263249 -0.233450 -0.232155 -0.226245 -0.217215 -0.195510 -0.182287 -0.164434 -0.074137 -0.047858 -0.046991 -0.043726 -0.011445 -0.010285 0.040408 0.043562 0.058861 0.071451 0.077480 0.079036 0.084009 0.096152 0.099198 0.099933 0.104504 0.110558 0.116270 0.117243 0.124439 0.126234 0.127501 0.129947 0.133514 0.138533 0.143155 0.147145 0.151537 0.153531 0.157198 0.160169 0.161628 0.165574 0.167766 0.174142 0.177800 0.182006 0.184018 0.186155 0.187731 0.190633 0.196146 0.206493 0.207878 0.208369 0.212725 0.217412 0.225872 0.234147 0.237557 0.241683 0.244311 0.246353 0.258472 0.261530 0.263065 0.265964 0.276962 0.281315 0.283746 0.285853 0.289638 0.295638 0.300746 0.303358 0.307645 0.311327 0.315425 0.317799 0.322130 0.330204 0.336923 0.341647 0.344431 0.345315 0.349293 0.351987 0.357106 0.359641 0.362975 0.363922 0.367108 0.373943 0.375596 0.382649 0.387732 0.392944 0.394326 0.397026 0.401728 0.405413 0.405557 0.412975 0.416348 0.418918 0.423724 0.434681 0.440154 0.443608 0.446324 0.448995 0.455563 0.461539 0.462868 0.469227 0.472935 0.479568 0.490826 0.493702 0.511189 0.524066 0.527716 0.528720 0.532178 0.547884 0.560692 0.567965 0.570626 0.576511 0.599125 0.613258 0.620884 0.622660 0.624598 0.634555 0.644662 0.651125 0.665285 0.666651 0.675370 0.693335 0.700420 0.708185 0.710213 0.725760 0.742327 0.751062 0.755243 0.774103 0.781391 0.811013 0.825571 0.833904 0.859494 0.863350 0.868819 0.872567 0.892500 0.898587 0.906235 0.921938 0.930482 0.938060 0.939893 0.949677 0.963842 0.965839 0.979554 0.992575 1.000570 1.001924 1.012512 1.022334 1.027175 1.030975 1.039482 1.059925 1.078016 1.080294 1.090489 1.100758 1.103618 1.125489 1.132152 1.143905 1.151890 1.159173 1.168067 1.185971 1.192908 1.200910 1.208742 1.214657 1.244034 1.247370 1.270883 1.276561 1.309348 1.326424 1.366017 1.376064 1.377008 1.394734 1.427413 1.437447 1.451153 1.506124 1.523437 1.536185 1.594101 5.880850 5.914656 5.916529 8.813444 22.267510 22.320365 22.474121 22.499345 22.518779 22.543435 22.551724 22.556758 22.573247 22.579640 22.594713 22.617498 22.636353 22.644214 22.654646 22.673158 22.683624 22.686600 22.702451 22.720049 22.734596 22.776503 22.782435 31.539206 31.543877 31.567419 217.714912 137.016897 22.045603 22.049756 22.046042 15.955995 15.956411 15.958053 15.954085 15.955165 15.952799 15.954535 15.959157 15.958255 15.954655 15.955264 15.959145 15.955722 15.955768 15.954690 15.956047 15.956533 15.953213 15.954579 15.956837 15.953548 15.957014 15.956931 21.398082 20.479114 20.497454 20.497561 1.799686 1.837280 1.704564 2.015116 1.479439 2.061237 1.619456 1.717247 1.394067 1.562840 1.648869 1.600728 1.826155 1.651293 1.546723 1.600098 1.522330 1.414924 1.441798 1.536692 1.463140 1.553182 1.394953 1.290988 1.322202 1.434722 1.153283 1.367359 1.309144 1.161568 1.157743 1.261453 1.404289 1.195102 1.343420 1.402938 1.242537 1.143697 1.165613 1.135819 1.208480 1.430709 1.190648 1.361310 1.249611 1.163717 1.231440 1.176370 1.229895 1.252905 1.365778 1.167667 1.204845 1.433645 1.448516 1.220862 1.228774 1.395729 1.244787 1.320741 1.279652 1.350805 1.714481 2.393119 1.147044 1.234155 1.232627 1.657257 1.887846 1.584994 1.688776 1.542704 1.497985 1.404494 1.416129 1.687043 2.640800 1.600407 1.448285 1.059393 1.127963 1.120243 1.160207 1.462631 1.124827 1.206535 1.330749 1.300572 1.412121 1.214892 1.207705 1.241130 1.387540 1.398785 1.569594 1.239771 1.339780 1.285945 1.254834 1.147325 1.302943 1.128341 1.155379 1.344368 1.322330 1.281261 1.189918 1.299119 1.366419 1.330418 1.312691 1.217699 1.388590 1.168391 1.195998 1.278168 1.438427 1.309525 1.316058 1.244678 1.201374 1.406603 1.612603 1.394409 1.473467 1.483587 1.260154 1.264048 1.520732 1.299674 1.376574 1.426235 1.582701 1.468555 1.569172 1.552621 1.444638 1.523205 1.623562 1.444353 1.693611 1.659719 1.647601 1.769667 1.626565 1.617938 1.702906 1.665820 1.681190 2.032620 1.965605 1.616431 1.723052 2.002596 2.221804 1.863589 2.229923 2.031961 1.945141 1.835981 1.798792 2.032851 2.046509 2.106372 1.805333 2.045464 1.924868 2.035608 2.025023 2.071450 2.030876 1.962285 2.063292 2.170975 2.497411 1.701086 2.102391 2.065795 1.726164 2.051778 1.924114 2.180265 2.078580 2.152567 2.077974 2.194913 2.679692 1.762612 2.252645 2.426854 1.993363 2.237203 3.077028 2.446020 2.556272 2.914906 2.397722 2.213145 2.314355 2.181580 2.603925 2.407450 2.421943 2.465889 2.605359 2.401742 2.358787 2.310618 2.369367 2.474113 2.325912 2.357565 2.715528 2.533476 2.455729 2.636128 2.682865 2.785503 2.727015 2.812325 2.879830 2.946039 2.897091 2.838699 2.939777 2.794408 2.704546 2.843694 2.801889 2.968064 2.791212 2.899261 2.870947 2.941733 2.877700 2.835408 2.851694 2.986142 2.616755 2.685151 2.844014 2.730687 2.759086 2.671622 2.749995 3.197607 2.639033 2.689878 2.967002 2.661287 2.777914 2.989295 2.878729 2.696027 2.669295 2.791518 2.718229 2.898471 2.776381 2.923004 2.899888 2.766566 2.879689 2.773820 2.859188 2.971507 2.980854 3.104345 3.893838 3.049200 3.926337 3.724690 16.519402 16.516734 16.579130 34.859507 57.410686 57.408446 57.406966 57.402709 57.410407 57.405071 57.406281 57.409415 57.407192 57.406494 57.397540 57.409666 57.383423 57.389388 57.387971 57.394834 57.400012 57.390615 57.399191 57.392767 57.391419 57.382088 57.381285 80.071672 80.071525 80.068869 561.919923 1.509191581497D+03 PT11081.900S Mon Dec 4 03:58:50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08740 0.92861 1.78771 1.80040 1.79945 0.22866 0.22765 0.22784 0.72986 0.89167 0.87839 0.68640 0.92381 0.91226 1.15942 0.83089 0.82895 0.76625 1.20428 0.89334 0.90483 0.41816 0.04724 0.05818 1.15906 0.83121 0.81176 0.74177 1.02710 1.02019 1.07987 0.23688 0.20303 0.26271 1.15978 0.83027 0.88726 0.76673 0.95935 0.94422 1.01511 0.09899 0.09467 0.29289 1.17429 0.81395 0.72013 0.62800 0.85039 0.86317 0.92143 0.01164 0.03780 0.14684 1.17430 0.81411 0.72244 0.65731 0.86159 0.91015 0.88382 0.07936 0.18905 0.16038 1.17435 0.81416 0.72988 0.65023 0.89285 0.87826 0.85310 0.15703 0.14724 0.09064 1.17433 0.81416 0.72876 0.68684 0.79415 0.94037 0.89436 0.07714 0.24202 0.16788 1.17442 0.81393 0.75451 0.40785 0.76590 0.90334 0.90533 0.18252 -0.15604 -0.25112 1.17436 0.81426 0.73393 0.61626 0.91277 0.79700 0.91098 0.16568 0.03225 0.16192 1.17436 0.81425 0.73435 0.61378 0.88494 0.91805 0.81803 0.15845 0.12993 0.07050 1.17440 0.81401 0.75382 0.55620 0.76761 0.92701 0.91527 0.24334 0.10563 0.16677 1.17437 0.81403 0.74931 0.54937 0.77809 0.91986 0.91911 0.25021 0.05788 0.20878 1.17440 0.81397 0.76855 0.29940 0.87318 0.88729 0.80702 -0.04026 0.00057 0.04742 1.17426 0.81432 0.72711 0.67962 0.90195 0.89356 0.90750 0.19703 0.17515 0.20193 1.17425 0.81434 0.72603 0.68797 0.91140 0.89357 0.90126 0.20091 0.17150 0.19423 1.17427 0.81382 0.74516 0.48078 0.87432 0.88651 0.86798 -0.02299 -0.06944 -0.02020 1.17442 0.81413 0.75512 0.52843 0.76160 0.91851 0.92330 0.23564 0.00236 0.12348 1.17442 0.81412 0.75440 0.53227 0.76415 0.92269 0.91652 0.23908 0.05135 0.07386 1.17442 0.81417 0.75455 0.54060 0.76622 0.93778 0.89904 0.22841 0.13874 -0.00663 1.17426 0.81410 0.74255 0.52311 0.90678 0.87896 0.86812 0.17489 0.07837 0.14747 1.17439 0.81382 0.76371 0.40989 0.88048 0.84787 0.84547 0.03517 0.12633 0.13303 1.17435 0.81403 0.74972 0.54667 0.87862 0.87941 0.86119 0.12864 0.10337 0.20084 1.17444 0.81408 0.76779 0.51182 0.84014 0.90162 0.83568 0.17213 0.17353 0.20525 1.17437 0.81397 0.75386 0.54151 0.87269 0.87780 0.87004 0.13363 0.05515 0.20212 1.17437 0.81407 0.75060 0.53994 0.87875 0.89892 0.84140 0.09680 0.18488 0.09496 1.17451 0.81397 0.75042 0.65535 0.76921 0.90241 0.86013 0.03441 0.03913 0.09131 0.51194 0.22173 0.51463 0.27892 0.51443 0.29439 0.51336 0.29123 0.51609 0.26222 0.51543 0.25606 0.51416 0.26292 0.51870 0.27772 0.51251 0.29600 0.51806 0.27882 0.51297 0.29770 0.49947 0.19456 0.51479 0.24354 0.51741 0.25348 0.51201 0.27520 0.50971 0.27299 0.50936 0.28165 0.51277 0.26250 0.50888 0.27091 0.50939 0.28349 0.51581 0.25223 0.51619 0.25866 0.51567 0.25337 0.51495 0.25725 0.51853 0.28175 0.51743 0.24970 0.50729 0.20690 0.51204 0.23352 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 55 Cl N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.062969 -0.111539 -0.373569 -0.049268 -0.167641 -0.452502 -0.387736 -0.520018 0.499375 -0.319410 -0.316628 -0.424067 -0.421026 0.368459 -0.672444 -0.675459 0.269780 -0.236990 -0.242862 -0.247291 -0.308605 -0.030169 -0.336837 -0.396486 -0.295134 -0.274693 -0.090857 0.266330 0.206451 0.191175 0.195406 0.221685 0.228506 0.222918 0.203576 0.191489 0.203119 0.189328 0.305970 0.241666 0.229113 0.212790 0.217299 0.208997 0.224732 0.220212 0.207120 0.231962 0.225149 0.230960 0.227792 0.199718 0.232868 0.285807 0.254443 0.00000 2.43316797e+00 5.24454886e-01 -1.60288033e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1845 1.3330 -4.0741 7.5249 -185.1865 -161.0056 -166.5461 -9.1469 8.8018 -1.2518 -14.2738 9.9072 4.3666 -9.1469 8.8018 -1.2518 117.9619 -0.2930 -131.4017 25.3806 -31.5901 -81.1370 30.5373 3.6850 -52.5680 0.5079 -13029.2610 -4278.4424 -2142.3696 660.0611 1213.6285 695.5512 275.3056 981.2204 272.1421 -2831.9907 -2443.0722 -1105.9263 13.2990 354.4819 256.7263 0 -1516.0293399 6.391E-9 1.625E-5 -10.612186,7.3657322,3.2464537,-6.8004837,6.543953,-0.9307132 C01 [X(C23H28Cl1N3)] 2.433168 0.5244549 -1.6028803 @ -0.000014317 0.000006939 0.000001241 -0.000014136 -0.000010018 0.000025098 -0.000045704 0.000025043 -0.000006088 0.000016017 0.000001698 -0.000008370 0.000006392 0.000016862 -0.000008247 -0.000012814 -0.000007130 0.000010233 -0.000024321 -0.000014639 -0.000019889 0.000045289 0.000000128 0.000021681 0.000010706 0.000007235 -0.000001892 0.000017912 -0.000002506 0.000013877 0.000015541 0.000003573 -0.000004204 -0.000000415 -0.000028783 -0.000013655 0.000003671 0.000002732 -0.000011117 0.000004701 -0.000018655 0.000045984 0.000006420 -0.000000194 0.000010072 0.000000018 -0.000007768 -0.000003859 0.000008509 0.000020747 -0.000016999 0.000006476 0.000009674 -0.000009574 0.000004891 -0.000012042 0.000001414 0.000002439 -0.000003293 0.000007295 -0.000012921 0.000007398 -0.000002322 0.000005167 0.000010010 -0.000025181 0.000013692 -0.000023210 -0.000002488 0.000002649 -0.000001573 -0.000013541 -0.000061194 0.000011473 0.000035992 -0.000060073 0.000036075 0.000016022 0.000090369 -0.000026412 -0.000050655 0.000006193 -0.000006526 0.000016948 0.000007274 0.000001216 -0.000004603 -0.000001364 0.000016556 -0.000007333 0.000006342 0.000007733 0.000006175 0.000001711 0.000001977 0.000000058 0.000001655 0.000007273 -0.000005581 0.000003578 -0.000011882 -0.000011603 -0.000004194 -0.000011501 -0.000003813 -0.000016846 -0.000003399 0.000004256 -0.000011114 -0.000007169 0.000013177 -0.000004838 -0.000003771 0.000007926 -0.000003777 -0.000009188 -0.000014953 -0.000000637 0.000008793 -0.000001303 0.000000487 -0.000000608 0.000008427 -0.000006685 0.000002579 -0.000002462 0.000000331 -0.000004156 0.000004782 -0.000006398 0.000009557 0.000004548 -0.000006467 -0.000007372 0.000012363 0.000002025 0.000007414 0.000004796 -0.000008416 -0.000005359 -0.000005304 0.000002119 -0.000002848 -0.000004532 0.000003845 -0.000004083 0.000002788 0.000003951 -0.000006994 -0.000002453 -0.000012454 0.000005820 0.000002017 0.000019059 0.000004560 -0.000002067 -0.000010777 0.000001313 0.000008430 0.000001761 0.000011854 -0.000012978 0.000018673 -0.000005150 -0.000008534 353.7191999999998 AuxInfo=1/0/N:15,16,10,11,20,18,19,12,13,26,23,21,6,24,7,25,8,9,5,27,17,14,22,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,18.3,20.3,21.3,22.3,23.3,25.2/rA:55ClNNN2CCCCC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s5;s5;s2;s2;s9;s9;s3;s10;s11;s14;s12;s13;s18s19;s14;s4s17;s17;s4s21;s22;s23;s1s25s26;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000222939 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H28ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.7191999999998 0 1 AuxInfo=1/0/N:15,16,10,11,20,18,19,12,13,26,23,21,6,24,7,25,8,9,5,27,17,14,22,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,18.3,20.3,21.3,22.3,23.3,25.2/rA:55ClNNN2CCCCC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s5;s5;s2;s2;s9;s9;s3;s10;s11;s14;s12;s13;s18s19;s14;s4s17;s17;s4s21;s22;s23;s1s25s26;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29522.inp" -scrdir="/scratch/" chk=000222939-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 000222939 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000293 0.000064 0.077999 0.023162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.722985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2514.5749682416 334 772 334 102 102 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 55 55 55 1.00e+00 60 F C23H28ClN3 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 0 353.7191999999998 AuxInfo=1/0/N:15,16,10,11,20,18,19,12,13,26,23,21,6,24,7,25,8,9,5,27,17,14,22,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,18.3,20.3,21.3,22.3,23.3,25.2/rA:55ClNNN2CCCCC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s3s5;s5;s2;s2;s9;s9;s3;s10;s11;s14;s12;s13;s18s19;s14;s4s17;s17;s4s21;s22;s23;s1s25s26;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s3;s12;s13;s15;s15;s15;s16;s16;s16;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2412373 0.0927488 0.0765991 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= 24753 NPrTT= 123906 LenC2= 20751 LenP2D= 62842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.13D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 309 310 310 310 310 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1515.57904247383 -1515.70678795510 -0.127745481264 -1515.95581147372 -0.249023518619 -1513.39792993824 2.557881535479 -1515.67955169735 -2.281621759114 -1516.00173341840 -0.322181721046 -1516.02775512601 -0.026021707608 -1516.02888311873 -0.001127992727 -1516.02904718019 -0.000164061459 -1516.02905199828 -0.000004818087 -1516.02922346289 -0.000171464613 -1516.02923666602 -0.000013203122 -1516.02923211488 0.000004551139 -1516.02923774576 -0.000005630887 -1516.02923793827 -0.000000192505 -1516.02923794397 -0.000000005702 -1516.02923794421 -0.000000000244 -1516.02923794421 -0.000000000001 -1516.02923794422 -0.000000000002 -1516.02923794 19 1.509192261268e+03 -8.574011951309e+03 3.034215483855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523208 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= 730000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 6.23D+02 1.12D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.06D+02 2.56D+00. 165 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 8.90D-01 1.30D-01. 165 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 8.82D-04 3.80D-03. 93 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.51D-07 2.89D-05. 8 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.28D-11 4.84D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 6.16D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 764 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.072 -19.032 301.806 -46.753 -11.839 208.943 563.747 -39.427 596.459 -130.336 -61.993 400.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12588.500S Mon Dec 4 04:51:35 2017 -100.69704 -14.02957 -13.98884 -13.98036 -9.96579 -9.96487 -9.94596 -9.94239 -9.92934 -9.92547 -9.92335 -9.92223 -9.92146 -9.92038 -9.91985 -9.91937 -9.91440 -9.91257 -9.91228 -9.91221 -9.91120 -9.91058 -9.90880 -9.90338 -9.90223 -9.88675 -9.88216 -9.17606 -7.00178 -6.98815 -6.98775 -0.87738 -0.85095 -0.83650 -0.80058 -0.78590 -0.75537 -0.73941 -0.71477 -0.68815 -0.68535 -0.68249 -0.68023 -0.66935 -0.65930 -0.63621 -0.59275 -0.58425 -0.56302 -0.56115 -0.56036 -0.54937 -0.54389 -0.52038 -0.50417 -0.50027 -0.47399 -0.46708 -0.45820 -0.43882 -0.43396 -0.42776 -0.41861 -0.41477 -0.41141 -0.40468 -0.40243 -0.39587 -0.39439 -0.39248 -0.38287 -0.37809 -0.37636 -0.37391 -0.36724 -0.36075 -0.35119 -0.34238 -0.33671 -0.33187 -0.32919 -0.32831 -0.32565 -0.32111 -0.31737 -0.31309 -0.30978 -0.30860 -0.30069 -0.29507 -0.29221 -0.28723 -0.28345 -0.27500 -0.26325 -0.23345 -0.23215 -0.22624 -0.21722 -0.19551 -0.18228 -0.16439 -0.07414 -0.04785 -0.04699 -0.04373 -0.01145 -0.01029 0.04041 0.04356 0.05885 0.07145 0.07748 0.07906 0.08401 0.09616 0.09921 0.09995 0.10450 0.11056 0.11628 0.11725 0.12444 0.12624 0.12751 0.12995 0.13352 0.13853 0.14316 0.14716 0.15155 0.15354 0.15721 0.16018 0.16163 0.16557 0.16777 0.17416 0.17780 0.18201 0.18402 0.18616 0.18774 0.19063 0.19614 0.20649 0.20790 0.20839 0.21272 0.21740 0.22588 0.23416 0.23755 0.24169 0.24432 0.24635 0.25848 0.26153 0.26308 0.26598 0.27696 0.28134 0.28375 0.28588 0.28965 0.29567 0.30076 0.30337 0.30770 0.31133 0.31543 0.31781 0.32216 0.33021 0.33693 0.34165 0.34445 0.34534 0.34929 0.35200 0.35712 0.35964 0.36301 0.36391 0.36712 0.37396 0.37560 0.38267 0.38776 0.39292 0.39433 0.39703 0.40173 0.40541 0.40556 0.41294 0.41635 0.41893 0.42373 0.43468 0.44017 0.44363 0.44631 0.44902 0.45556 0.46156 0.46286 0.46923 0.47296 0.47957 0.49083 0.49373 0.51119 0.52406 0.52771 0.52874 0.53222 0.54790 0.56071 0.56799 0.57064 0.57651 0.59912 0.61326 0.62091 0.62269 0.62461 0.63454 0.64468 0.65115 0.66530 0.66664 0.67535 0.69332 0.70040 0.70820 0.71025 0.72581 0.74234 0.75108 0.75527 0.77409 0.78136 0.81108 0.82559 0.83391 0.85951 0.86336 0.86884 0.87257 0.89251 0.89858 0.90624 0.92194 0.93048 0.93806 0.93990 0.94969 0.96385 0.96585 0.97954 0.99256 1.00056 1.00191 1.01254 1.02234 1.02719 1.03099 1.03949 1.05996 1.07801 1.08029 1.09049 1.10076 1.10363 1.12550 1.13217 1.14390 1.15188 1.15916 1.16807 1.18597 1.19288 1.20090 1.20874 1.21465 1.24404 1.24738 1.27087 1.27656 1.30934 1.32643 1.36603 1.37608 1.37701 1.39473 1.42743 1.43745 1.45113 1.50616 1.52343 1.53620 1.59410 5.88085 5.91469 5.91654 8.81347 22.26751 22.32037 22.47413 22.49935 22.51878 22.54344 22.55172 22.55676 22.57325 22.57965 22.59471 22.61750 22.63636 22.64422 22.65465 22.67316 22.68363 22.68660 22.70245 22.72005 22.73460 22.77650 22.78243 31.53924 31.54391 31.56743 217.71492 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 55 Cl N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.062948 -0.111561 -0.373507 -0.049351 -0.167699 -0.452450 -0.387815 -0.520181 0.499793 -0.319510 -0.316386 -0.424291 -0.421121 0.368513 -0.672277 -0.675531 0.269635 -0.236938 -0.242836 -0.247351 -0.308541 -0.029889 -0.336978 -0.396455 -0.295195 -0.274644 -0.090937 0.266325 0.206452 0.191165 0.195364 0.221688 0.228541 0.222938 0.203589 0.191486 0.203037 0.189347 0.305973 0.241664 0.229128 0.212744 0.217235 0.208978 0.224742 0.220206 0.207121 0.231967 0.225148 0.230973 0.227799 0.199776 0.232822 0.285820 0.254425 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 Cl N N N C C C C C C C C C C C C C C C C C C C C C C C -0.062948 -0.111561 -0.067534 -0.049351 0.098626 -0.054833 0.029237 -0.068702 0.499793 0.075566 0.075999 -0.182628 -0.191993 0.368513 -0.033320 -0.023462 0.269635 -0.004972 -0.017689 -0.016378 -0.080742 -0.029889 -0.137202 -0.163633 -0.009376 -0.020219 -0.090937 0.00000 2.53926352e+00 1.27014052e+00 -8.37237607e-01 3.38072348e+02 -1.90321271e+01 3.01805576e+02 -4.67530474e+01 -1.18391654e+01 2.08942853e+02 -4.9191 -0.0014 -0.0008 0.0007 5.2654 6.4709 11.9218 16.3971 17.1673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8181 16.1678 16.9584 27.0860 31.0894 47.4206 61.7565 67.6052 84.3822 87.8400 95.0687 123.8879 146.3060 163.3094 172.7936 202.3921 211.1768 223.1541 238.3608 247.3845 278.8483 288.1942 294.5500 301.2209 329.9506 344.4450 389.8014 403.7864 406.6620 423.2780 435.9801 444.6395 449.8711 458.4936 485.2837 500.6911 506.5868 540.3266 557.0790 564.3634 578.6747 616.6851 617.4652 635.2387 643.3580 701.9763 709.2238 718.7681 742.8588 759.2574 771.8601 789.6234 795.9839 808.0802 819.3260 827.7703 855.3512 859.3218 870.4055 896.5538 898.1767 918.0507 927.7924 933.3831 948.1073 957.0773 978.8379 989.6468 990.7219 996.8535 1011.2052 1024.7625 1029.1278 1055.4908 1060.7822 1063.4041 1072.4966 1079.7803 1083.4699 1094.1521 1101.7826 1112.5278 1134.3367 1150.6628 1171.3757 1172.4759 1189.2459 1194.8812 1205.3171 1210.7462 1217.1526 1229.8529 1249.4914 1259.9875 1282.8036 1291.0305 1296.1282 1310.9587 1314.9224 1335.8972 1341.6909 1350.5975 1360.2177 1360.8060 1367.1083 1371.7194 1376.2745 1386.3636 1388.3470 1390.8194 1392.0212 1417.4148 1440.8572 1443.9603 1459.0627 1461.4796 1463.7234 1470.6038 1471.8982 1476.7239 1480.3039 1481.6133 1483.9325 1486.8123 1490.0142 1533.5472 1560.3575 1583.8974 1590.5148 1610.2275 1611.0803 2856.7535 2861.0457 2874.1670 2973.1665 2981.1079 2982.6867 2989.1032 3004.8290 3024.5993 3025.4381 3034.6788 3045.3916 3050.9989 3076.7333 3077.8482 3083.5724 3087.9061 3111.6696 3115.5865 3121.6426 3121.7536 3133.1415 3143.6387 3162.4173 3168.6780 3173.7952 3183.0639 3580.0427 3.9834 6.1255 5.0654 4.4446 4.1632 4.5785 4.0072 3.6958 3.5860 2.1608 3.4075 4.7058 2.9065 2.9196 3.4272 2.0003 3.9990 1.6285 2.6676 4.7846 4.6305 2.0671 2.3786 1.9015 2.2226 4.9793 2.7254 2.9400 2.8933 2.8372 2.7006 4.3037 1.8152 2.5063 3.9772 3.2620 3.0058 4.9848 2.8699 3.1582 5.3260 6.3734 5.9534 4.8723 3.5895 2.7229 1.8212 3.4935 3.7383 1.8549 1.9244 1.1775 1.1463 2.1516 1.6286 4.9035 1.3642 3.3885 1.9828 1.4979 1.9732 1.6779 1.7492 1.3511 1.4148 2.2272 1.3942 4.5628 4.8670 1.3609 2.1320 2.6723 2.4613 2.5028 2.2732 1.8820 1.9222 2.0043 2.0941 2.4368 2.3233 1.9742 2.5213 1.5020 1.5809 1.0660 1.2388 1.5664 2.3446 2.1258 1.6610 1.3582 1.3837 1.3174 1.1752 1.2402 1.1813 1.6059 2.2093 1.8758 1.4719 1.4749 1.4374 1.3828 1.6162 1.9585 1.4856 1.2322 1.2394 2.8816 3.3905 2.7953 2.4764 2.0283 1.0515 1.0811 1.0674 1.2349 1.3303 1.3825 1.1387 1.0827 1.9552 1.0717 1.0735 4.6712 3.4669 6.2522 5.8494 6.5506 6.0619 1.0720 1.0720 1.0712 1.0615 1.0356 1.0354 1.0609 1.0829 1.0890 1.0941 1.0877 1.0904 1.1023 1.0987 1.0984 1.1001 1.1005 1.0864 1.0898 1.0865 1.0883 1.0911 1.0958 1.1013 1.0937 1.0952 1.0932 1.0760 0.0002 0.0009 0.0009 0.0019 0.0024 0.0061 0.0090 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