Gaussian 09 GINC-KIMIK2031 CBGUSER 000199379 EM64L-G09RevD.01 2-Nov-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 391.7439999999997 0 1 AuxInfo=1/0/N:12,26,27,22,24,23,25,16,18,17,19,28,29,20,21,8,9,10,11,6,5,13,14,30,15,7,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3,25.3/rA:59ClONNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s3;s3;s4s8;s4s9;s5;s7;s7;s4;s13;s14;s13;s14;s15;s15;s16;s17;s18;s19;s22s24;s23s25;s20;s21;s1s28s29;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16380.inp" -scrdir="/scratch/" chk=000199379.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 000199379 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 35 16 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 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 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 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 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 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 R58 R59 R60 R61 R62 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 7 45 6 8 9 10 11 15 6 7 12 31 32 33 13 14 10 34 35 11 36 37 38 39 40 41 42 43 44 16 18 17 19 20 21 22 46 23 47 24 48 25 49 28 50 29 51 26 52 27 53 26 54 27 55 56 57 30 58 30 59 1.7264 1.4441 0.9828 1.4992 1.4994 1.4991 1.4962 1.4961 1.4171 1.5492 1.5624 1.5295 1.1174 1.1109 1.1132 1.5301 1.5287 1.5417 1.1126 1.1113 1.5423 1.1119 1.112 1.1135 1.1135 1.1136 1.1136 1.0987 1.0984 1.0938 1.4017 1.4022 1.4022 1.4028 1.4181 1.4182 1.3979 1.089 1.398 1.0899 1.3972 1.0917 1.3968 1.0916 1.3916 1.0892 1.3915 1.0893 1.3982 1.0888 1.398 1.0891 1.3983 1.0888 1.3983 1.089 1.0883 1.0882 1.3967 1.0905 1.3968 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 6 6 8 10 10 11 6 6 6 7 7 12 3 3 3 5 5 32 2 2 2 5 5 13 3 3 3 10 10 34 3 3 3 11 11 36 4 4 4 8 8 38 4 4 4 9 9 40 5 5 5 42 42 43 7 7 16 7 7 17 4 4 20 13 13 22 14 14 23 13 13 24 14 14 25 15 15 28 15 15 29 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 20 20 30 21 21 30 1 1 28 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 8 9 9 11 15 15 7 12 31 12 31 31 5 32 33 32 33 33 5 13 14 13 14 14 10 34 35 34 35 35 11 36 37 36 37 37 8 38 39 38 39 39 9 40 41 40 41 41 42 43 44 43 44 44 16 18 18 17 19 19 20 21 21 22 46 46 23 47 47 24 48 48 25 49 49 28 50 50 29 51 51 26 52 52 27 53 53 26 54 54 27 55 55 24 56 56 25 57 57 30 58 58 30 59 59 28 29 29 111.2165 111.1036 111.0365 109.3156 110.7988 118.0986 118.1016 109.7404 110.2515 109.022 110.6824 107.7875 109.3035 108.9407 112.7016 110.3011 110.6929 108.3199 105.7736 102.9549 109.0314 110.0922 111.7984 113.8253 108.9372 109.3033 112.9728 108.3489 109.7615 109.1763 107.1917 109.2648 108.2782 113.0399 108.9387 109.7749 107.4479 109.3695 111.184 109.6055 109.9324 109.1566 107.554 109.5118 109.6088 111.183 109.0993 109.8608 107.5335 110.3672 110.8973 112.4605 107.6707 107.8572 107.3983 120.6111 120.0067 119.3772 121.2635 119.6464 119.0708 120.5409 120.5527 118.6409 120.2064 120.3905 119.4005 120.323 120.3409 119.3343 120.3316 119.6721 119.9918 120.5949 119.7666 119.6379 120.6291 120.1434 119.2212 120.629 120.1454 119.2196 120.2309 119.8039 119.965 120.2908 119.7651 119.9441 120.1256 119.8617 120.0125 120.0536 119.8965 120.0499 119.726 120.1345 120.1395 119.6663 120.1805 120.1533 119.3221 120.3553 120.3226 119.3222 120.357 120.3208 119.273 119.2722 121.4548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 45 45 45 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 11 11 11 15 15 15 10 10 10 15 15 15 10 10 11 11 7 7 7 12 12 12 31 31 31 6 6 6 12 12 12 31 31 31 6 6 6 7 7 7 31 31 31 2 2 5 5 14 14 2 2 5 5 13 13 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 7 7 18 18 7 7 16 16 7 7 19 19 7 7 17 17 4 4 21 21 4 4 20 20 13 13 46 46 14 14 47 47 13 13 48 48 14 14 49 49 15 15 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 19 19 55 55 20 20 58 58 21 21 59 59 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 5 13 14 5 32 33 5 32 33 10 34 35 10 34 35 11 36 37 11 36 37 8 38 39 8 38 39 9 40 41 9 40 41 20 21 20 21 3 32 33 3 32 33 3 32 33 2 13 14 2 13 14 2 13 14 42 43 44 42 43 44 42 43 44 16 18 16 18 16 18 17 19 17 19 17 19 4 38 39 4 38 39 4 38 39 4 40 41 4 40 41 4 40 41 22 46 22 46 24 48 24 48 23 47 23 47 25 49 25 49 28 50 28 50 29 51 29 51 26 52 26 52 27 53 27 53 26 54 26 54 27 55 27 55 30 58 30 58 30 59 30 59 24 56 24 56 25 57 25 57 22 56 22 56 23 57 23 57 1 29 1 29 1 28 1 28 -168.7104 72.4458 -47.008 86.4964 -36.7693 -154.7348 -151.613 85.1213 -32.8442 -175.9228 61.5578 -57.0509 61.1896 -61.3297 -179.9384 176.0586 57.5353 -61.3866 -61.0139 -179.5373 61.5409 58.569 -63.0185 178.2038 -160.7167 77.6958 -41.0819 -58.5038 -178.1574 63.0888 160.7832 41.1297 -77.6241 24.1265 -161.8717 161.9799 -24.0184 -167.0651 -42.6082 72.9333 70.7698 -164.7733 -49.2318 -49.2239 75.233 -169.2255 -57.1578 59.7383 -176.2964 64.7503 -178.3536 -54.3883 -175.7643 -58.8683 65.097 -51.1313 68.0997 -171.6234 -172.7389 -53.508 66.769 68.6923 -172.0767 -51.7998 -173.6505 7.1789 73.1854 -105.9852 -53.4823 127.347 -151.1326 30.4787 -36.1414 145.4698 89.3564 -89.0323 -59.5109 62.8289 -179.4217 64.9091 -172.7511 -55.0017 -177.8677 -55.5278 62.2215 59.2849 179.2508 -63.1001 177.3955 -62.6386 55.0105 -65.2025 54.7634 172.4124 -179.6307 0.9541 -0.4549 -179.8701 179.7525 0.5211 0.5716 -178.6598 -178.6207 1.8754 -0.2229 -179.7268 178.7022 -1.5771 0.278 179.9987 173.6992 -5.3859 -0.4156 -179.5007 -173.6995 5.4028 0.4145 179.5168 0.0714 -179.747 179.4924 -0.326 0.0879 -179.831 179.5968 -0.3221 -0.3046 179.822 178.9245 -0.949 -0.1973 179.8617 -179.9183 0.1407 0.3542 -179.7404 179.4476 -0.6469 -0.352 179.746 -179.4626 0.6355 0.1997 -179.8267 -179.9822 -0.0087 -0.0039 -179.9782 179.9148 -0.0594 -0.0834 179.943 179.7898 -0.1837 0.0582 -179.9676 179.9991 -0.0267 179.6943 -0.2896 -0.2112 179.8049 -179.6953 0.2885 0.2067 -179.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 347 354 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 59 59 59 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= 29403 NPrTT= 147869 LenC2= 22759 LenP2D= 68552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.87D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 80 out of a maximum of 347 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00191 0.00267 0.00301 0.00390 0.00435 0.00482 0.00489 0.00552 0.00704 0.00850 0.01239 0.01514 0.01555 0.01698 0.01846 0.01940 0.01971 0.02012 0.02042 0.02081 0.02094 0.02099 0.02102 0.02113 0.02114 0.02114 0.02117 0.02119 0.02121 0.02126 0.02138 0.02151 0.02157 0.02166 0.02169 0.02266 0.02302 0.02330 0.02492 0.02552 0.03924 0.04095 0.04335 0.04588 0.04742 0.04893 0.05129 0.05305 0.05335 0.05477 0.05576 0.05720 0.06032 0.06146 0.06523 0.07935 0.08111 0.08776 0.08896 0.09003 0.09073 0.09225 0.09333 0.09810 0.10426 0.12385 0.12784 0.13616 0.14444 0.14976 0.15347 0.15487 0.15853 0.15926 0.15981 0.15989 0.15999 0.16001 0.16007 0.16020 0.16032 0.16048 0.16077 0.16104 0.16248 0.16355 0.16599 0.18143 0.18232 0.18383 0.19343 0.19799 0.21284 0.21384 0.21893 0.21969 0.22028 0.22049 0.22409 0.22514 0.23198 0.23507 0.24384 0.24578 0.24970 0.26046 0.26756 0.27084 0.28458 0.28821 0.29333 0.29975 0.30304 0.31063 0.31333 0.31722 0.31923 0.32043 0.32134 0.32226 0.32314 0.32368 0.32460 0.32464 0.32554 0.32602 0.32941 0.32979 0.33450 0.33854 0.34049 0.34272 0.34538 0.34714 0.34748 0.34781 0.34894 0.34926 0.34936 0.34960 0.34963 0.35010 0.35034 0.35109 0.35422 0.35667 0.35749 0.37125 0.38797 0.40101 0.40281 0.41685 0.41862 0.42281 0.43335 0.44035 0.44665 0.44839 0.45373 0.45550 0.45694 0.46012 0.46109 0.46222 0.46607 0.47091 0.48084 0.49748 0.50363 0.51034 RFO step: Lambda=-1.60434369D-07. 1 2 0.00155676 0.00000098 0.00000050 0.00000022 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 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 3.45662 2.80443 1.87221 2.81175 2.80060 2.80110 2.78920 2.80081 2.67287 2.93463 2.97291 2.92161 2.09500 2.10479 2.08990 2.91858 2.92782 2.90835 2.11620 2.08808 2.90642 2.08902 2.11612 2.10678 2.08555 2.07975 2.10512 2.08568 2.09573 2.08426 2.67976 2.67503 2.68045 2.68232 2.70232 2.70363 2.66749 2.07179 2.66993 2.07055 2.67197 2.06516 2.66746 2.06915 2.66647 2.06519 2.66079 2.06688 2.67330 2.07113 2.67002 2.07109 2.67065 2.07143 2.67208 2.07115 2.07077 2.07056 2.65509 2.06770 2.66143 2.06780 1.87698 1.96509 1.97495 1.90264 1.97059 2.08931 2.09889 1.93752 1.91219 1.87756 1.97364 1.86867 1.89076 1.94991 1.94020 1.89354 1.92430 1.89031 1.86250 1.89210 1.84721 1.90309 1.93908 1.97915 1.89830 1.94272 1.93679 1.91116 1.89923 1.89528 1.87702 1.92263 1.89985 1.94993 1.90034 1.90274 1.88744 1.93552 1.94139 1.90510 1.90732 1.88208 1.89093 1.94399 1.92214 1.91847 1.90088 1.89422 1.88286 1.89416 1.94191 1.96826 1.86705 1.90228 1.88722 2.09069 2.11660 2.07589 2.14702 2.06873 2.06622 2.12337 2.11343 2.04585 2.10619 2.09605 2.08069 2.10841 2.10248 2.07226 2.10124 2.07242 2.10952 2.11007 2.07265 2.10038 2.11939 2.10689 2.05666 2.12082 2.10377 2.05816 2.09760 2.08996 2.09558 2.10040 2.08781 2.09498 2.10224 2.08732 2.09362 2.09894 2.08979 2.09443 2.08314 2.09915 2.10088 2.08230 2.09991 2.10096 2.08620 2.09530 2.10157 2.08562 2.09572 2.10177 2.08814 2.08670 2.10835 -1.17941 3.02224 0.98287 1.43774 -0.72004 -2.76283 -2.67816 1.44725 -0.59554 -3.03010 1.13510 -0.93433 1.04642 -1.07157 -3.14100 3.03377 0.95131 -1.13183 -1.04841 -3.13087 1.06917 0.89818 -1.22833 2.96926 -2.75717 1.39951 -0.68608 -0.91627 -3.02720 1.18381 2.74220 0.63128 -1.44090 -0.04998 3.05583 2.53996 -0.63741 -2.92267 -0.75594 1.27600 1.16835 -2.94810 -0.91617 -0.88347 1.28326 -2.96799 -1.05045 0.97232 3.11671 1.10695 3.12972 -1.00908 -3.09509 -1.07232 1.07207 -0.93227 1.11742 -3.04167 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-0.00037 -0.00043 -0.00046 -0.00005 -0.00011 -0.00015 0.00035 0.00040 0.00056 0.00010 0.00015 0.00031 0.00023 0.00016 0.00023 -0.00086 -0.00093 -0.00087 0.00004 0.00038 0.00028 0.00110 0.00145 0.00135 0.00163 0.00100 0.00052 -0.00011 -0.00079 -0.00050 -0.00055 -0.00101 -0.00071 -0.00077 -0.00078 -0.00049 -0.00054 -0.00073 -0.00082 -0.00065 -0.00040 -0.00049 -0.00032 -0.00104 -0.00113 -0.00096 0.00066 0.00070 0.00107 0.00037 0.00042 0.00079 0.00088 0.00093 0.00130 -0.00078 -0.00115 -0.00056 -0.00093 -0.00061 -0.00098 -0.00046 -0.00035 -0.00078 -0.00067 -0.00049 -0.00038 -0.00025 -0.00023 -0.00023 -0.00031 -0.00030 -0.00029 -0.00031 -0.00030 -0.00030 -0.00008 -0.00024 -0.00024 -0.00003 -0.00019 -0.00019 -0.00025 -0.00041 -0.00041 -0.00035 -0.00058 0.00001 -0.00021 0.00035 0.00006 -0.00002 -0.00030 -0.00018 -0.00031 -0.00029 -0.00042 0.00003 0.00013 0.00014 0.00024 -0.00045 -0.00074 0.00015 -0.00013 0.00060 0.00063 0.00000 0.00003 -0.00004 0.00011 0.00019 0.00034 0.00018 0.00026 0.00030 0.00038 0.00006 0.00009 0.00035 0.00038 0.00011 0.00019 0.00001 0.00009 -0.00020 -0.00014 0.00008 0.00013 -0.00010 -0.00004 -0.00013 -0.00007 0.00008 0.00006 -0.00008 -0.00010 0.00008 -0.00018 0.00000 -0.00026 -0.00008 -0.00007 -0.00012 -0.00010 -0.00022 0.00004 -0.00030 -0.00004 0.00017 0.00009 0.00011 0.00003 -0.00002 0.00006 -0.00008 0.00000 3.45654 2.80475 1.87223 2.81158 2.80058 2.80103 2.78937 2.80093 2.67310 2.93475 2.97289 2.92157 2.09508 2.10479 2.08990 2.91871 2.92792 2.90832 2.11619 2.08807 2.90645 2.08905 2.11611 2.10677 2.08558 2.07982 2.10505 2.08570 2.09566 2.08427 2.67979 2.67507 2.68046 2.68241 2.70227 2.70363 2.66750 2.07176 2.66993 2.07052 2.67197 2.06517 2.66745 2.06921 2.66654 2.06522 2.66078 2.06689 2.67332 2.07112 2.67002 2.07109 2.67065 2.07142 2.67206 2.07115 2.07078 2.07056 2.65511 2.06770 2.66149 2.06780 1.87687 1.96505 1.97479 1.90254 1.97051 2.08914 2.09860 1.93762 1.91237 1.87787 1.97364 1.86848 1.89034 1.95010 1.94033 1.89331 1.92430 1.89020 1.86251 1.89184 1.84714 1.90325 1.93935 1.97901 1.89835 1.94273 1.93669 1.91129 1.89932 1.89513 1.87704 1.92292 1.89984 1.94991 1.90017 1.90275 1.88733 1.93551 1.94137 1.90510 1.90740 1.88208 1.89089 1.94385 1.92221 1.91854 1.90064 1.89444 1.88287 1.89392 1.94229 1.96815 1.86702 1.90214 1.88735 2.09093 2.11639 2.07586 2.14687 2.06887 2.06622 2.12343 2.11333 2.04588 2.10618 2.09614 2.08061 2.10846 2.10235 2.07234 2.10128 2.07231 2.10960 2.11002 2.07253 2.10055 2.11938 2.10695 2.05662 2.12084 2.10373 2.05818 2.09762 2.08993 2.09559 2.10032 2.08796 2.09491 2.10221 2.08735 2.09362 2.09895 2.08976 2.09445 2.08315 2.09915 2.10087 2.08238 2.09982 2.10098 2.08620 2.09528 2.10159 2.08559 2.09573 2.10179 2.08816 2.08667 2.10835 -1.18012 3.02139 0.98192 1.43778 -0.72023 -2.76296 -2.67842 1.44677 -0.59597 -3.03047 1.13467 -0.93479 1.04636 -1.07168 -3.14114 3.03413 0.95172 -1.13128 -1.04831 -3.13072 1.06947 0.89841 -1.22817 2.96949 -2.75803 1.39857 -0.68695 -0.91623 -3.02681 1.18409 2.74331 0.63273 -1.43955 -0.04835 3.05683 2.54048 -0.63752 -2.92346 -0.75644 1.27544 1.16734 -2.94882 -0.91694 -0.88425 1.28277 -2.96853 -1.05118 0.97150 3.11605 1.10655 3.12923 -1.00940 -3.09613 -1.07345 1.07110 -0.93161 1.11812 -3.04060 -3.10317 -1.05344 1.07103 1.11216 -3.12129 -0.99683 -3.10609 0.03647 1.12703 -2.01360 -1.06332 2.07924 -2.62693 0.56880 -0.51740 2.67832 1.64962 -1.43784 -0.96790 1.17843 -3.05283 1.17180 -2.96505 -0.91313 -3.07311 -0.92677 1.12515 0.98731 3.11047 -1.12715 3.06952 -1.09051 0.95506 -1.15835 0.96481 3.01038 -3.12874 0.03702 0.01191 -3.10552 3.13444 -0.00665 -0.00619 3.13590 -3.09420 0.05581 -0.00666 -3.13984 3.09810 -0.03008 0.00810 -3.12007 3.08845 -0.07730 -0.01809 3.09935 -3.09742 0.01185 0.00933 3.11860 -0.00812 -3.13884 3.10952 -0.02120 0.00130 -3.13731 3.13462 -0.00399 -0.00333 3.14003 3.13775 -0.00208 -0.00418 -3.13892 3.12378 -0.01096 0.01394 3.13934 -3.10417 0.02124 0.00348 3.13132 -3.10661 0.02123 -0.00152 -3.13660 3.12917 -0.00591 0.00277 -3.14132 3.14137 -0.00272 0.00721 -3.14090 -3.13615 -0.00108 -0.00135 -3.14044 3.13337 -0.00572 3.13756 -0.00043 0.01222 -3.12577 3.13704 -0.00815 0.00926 -3.13594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000015 0.007309 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.848313e-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 R58 R59 R60 R61 R62 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 7 45 6 8 9 10 11 15 6 7 12 31 32 33 13 14 10 34 35 11 36 37 38 39 40 41 42 43 44 16 18 17 19 20 21 22 46 23 47 24 48 25 49 28 50 29 51 26 52 27 53 26 54 27 55 56 57 30 58 30 59 1.8292 1.484 0.9907 1.4879 1.482 1.4823 1.476 1.4821 1.4144 1.5529 1.5732 1.546 1.1086 1.1138 1.1059 1.5444 1.5493 1.539 1.1198 1.105 1.538 1.1055 1.1198 1.1149 1.1036 1.1006 1.114 1.1037 1.109 1.1029 1.4181 1.4156 1.4184 1.4194 1.43 1.4307 1.4116 1.0963 1.4129 1.0957 1.4139 1.0928 1.4116 1.0949 1.411 1.0929 1.408 1.0937 1.4146 1.096 1.4129 1.096 1.4132 1.0962 1.414 1.096 1.0958 1.0957 1.405 1.0942 1.4084 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 7 6 6 8 10 10 11 6 6 6 7 7 12 3 3 3 5 5 32 2 2 2 5 5 13 3 3 3 10 10 34 3 3 3 11 11 36 4 4 4 8 8 38 4 4 4 9 9 40 5 5 5 42 42 43 7 7 16 7 7 17 4 4 20 13 13 22 14 14 23 13 13 24 14 14 25 15 15 28 15 15 29 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 20 20 30 21 21 30 1 1 28 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 45 8 9 9 11 15 15 7 12 31 12 31 31 5 32 33 32 33 33 5 13 14 13 14 14 10 34 35 34 35 35 11 36 37 36 37 37 8 38 39 38 39 39 9 40 41 40 41 41 42 43 44 43 44 44 16 18 18 17 19 19 20 21 21 22 46 46 23 47 47 24 48 48 25 49 49 28 50 50 29 51 51 26 52 52 27 53 53 26 54 54 27 55 55 24 56 56 25 57 57 30 58 58 30 59 59 28 29 29 107.5428 112.5913 113.1564 109.0134 112.9066 119.7084 120.2573 111.0116 109.5603 107.5765 113.0811 107.0669 108.3326 111.7219 111.1653 108.492 110.2542 108.307 106.7134 108.4095 105.8374 109.0388 111.101 113.3967 108.7646 111.3098 110.9701 109.5016 108.8178 108.5914 107.5451 110.1585 108.8536 111.7228 108.8815 109.0189 108.1423 110.8974 111.2335 109.1544 109.2814 107.8351 108.342 111.3825 110.1303 109.92 108.9122 108.5306 107.8799 108.5272 111.2632 112.7729 106.9739 108.9925 108.13 119.7879 121.2725 118.9396 123.015 118.5296 118.3854 121.6604 121.0909 117.2186 120.6759 120.0946 119.215 120.8032 120.4635 118.7315 120.3923 118.7408 120.8668 120.8982 118.7542 120.3432 121.4322 120.7162 117.8382 121.5143 120.5371 117.9237 120.1836 119.7458 120.0677 120.3438 119.6227 120.0333 120.4497 119.5948 119.9555 120.2606 119.7361 120.0022 119.3552 120.2722 120.3715 119.3073 120.3162 120.3764 119.5304 120.0517 120.4113 119.497 120.0758 120.4224 119.6414 119.5589 120.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 45 45 45 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 11 11 11 15 15 15 10 10 10 15 15 15 10 10 11 11 7 7 7 12 12 12 31 31 31 6 6 6 12 12 12 31 31 31 6 6 6 7 7 7 31 31 31 2 2 5 5 14 14 2 2 5 5 13 13 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 7 7 18 18 7 7 16 16 7 7 19 19 7 7 17 17 4 4 21 21 4 4 20 20 13 13 46 46 14 14 47 47 13 13 48 48 14 14 49 49 15 15 50 50 15 15 51 51 16 16 52 52 17 17 53 53 18 18 54 54 19 19 55 55 20 20 58 58 21 21 59 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 5 13 14 5 32 33 5 32 33 10 34 35 10 34 35 11 36 37 11 36 37 8 38 39 8 38 39 9 40 41 9 40 41 20 21 20 21 3 32 33 3 32 33 3 32 33 2 13 14 2 13 14 2 13 14 42 43 44 42 43 44 42 43 44 16 18 16 18 16 18 17 19 17 19 17 19 4 38 39 4 38 39 4 38 39 4 40 41 4 40 41 4 40 41 22 46 22 46 24 48 24 48 23 47 23 47 25 49 25 49 28 50 28 50 29 51 29 51 26 52 26 52 27 53 27 53 26 54 26 54 27 55 27 55 30 58 30 58 30 59 30 59 24 56 24 56 25 57 25 57 22 56 22 56 23 57 23 57 1 29 1 29 1 28 1 -67.5753 173.1615 56.3141 82.3763 -41.2552 -158.2987 -153.4472 82.9213 -34.1222 -173.6117 65.0362 -53.533 59.9554 -61.3967 -179.9659 173.8225 54.5063 -64.8493 -60.0695 -179.3857 61.2587 51.4619 -70.3783 170.1262 -157.9741 80.1857 -39.3098 -52.4987 -173.4456 67.8271 157.1167 36.1698 -82.5575 -2.8639 175.0861 145.529 -36.521 -167.4565 -43.3121 73.1092 66.9417 -168.9139 -52.4926 -50.6192 73.5252 -170.0535 -60.1864 55.7097 178.5742 63.4234 179.3195 -57.816 -177.3357 -61.4396 61.4249 -53.4151 64.0233 -174.2749 -177.8201 -60.3816 61.3202 63.6716 -178.89 -57.1882 -177.9209 2.1557 64.6061 -115.3172 -60.8888 119.1879 -150.4856 32.6097 -29.6004 153.495 94.5442 -82.3605 -55.4427 67.5326 -174.9012 67.1571 -169.8677 -52.3014 -176.0582 -53.0829 64.4834 56.5731 178.2303 -64.5676 175.8724 -62.4705 54.7316 -66.3541 55.3031 172.5052 -179.2432 2.154 0.6819 -177.9209 179.5703 -0.3847 -0.3537 179.6913 -177.2741 3.2156 -0.3652 -179.8756 177.5058 -1.7307 0.456 -178.7806 176.9808 -4.3869 -1.0451 177.5871 -177.5034 0.643 0.5345 178.6809 -0.463 -179.8489 178.1519 -1.234 0.0641 -179.7695 179.5828 -0.2508 -0.1939 179.9048 179.7601 -0.1411 -0.2457 -179.8575 178.9787 -0.6331 0.8102 179.8794 -177.8601 1.2092 0.2054 179.4136 -177.9878 1.2204 -0.0912 -179.717 179.2927 -0.3331 0.1545 -179.974 179.9874 -0.1411 0.4178 -179.9568 -179.6813 -0.0559 -0.0646 -179.936 179.5461 -0.3253 179.7594 -0.0297 0.6936 -179.0955 179.7402 -0.4705 0.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 391.7439999999997 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-0.07029 -0.05755 -0.06042 -0.02306 -0.33885 -0.17620 0.00450 0.00034 0.03263 0.09825 -0.24945 -0.06821 0.02768 0.00022 0.01671 0.02291 -0.08344 0.04219 -0.00623 -0.05544 0.12634 0.01307 0.01348 -0.01327 -0.01199 -0.00246 -0.02559 -0.00373 0.00610 0.00429 0.00217 -0.00258 0.00030 -0.00389 0.00188 0.07229 0.00169 0.00525 -0.06218 0.00009 -0.05113 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -5.4390 0.1504 -0.1080 5.4421 -214.4046 -184.0382 -169.9696 -1.5603 5.6359 3.4387 -24.9338 5.4326 19.5012 -1.5603 5.6359 3.4387 -706.6711 24.2926 -0.1663 -111.4120 -60.4918 91.1993 -50.4516 1.8104 -14.3231 -32.7652 -28604.3183 -2740.9465 -1659.9835 -186.5639 430.0332 -552.3756 140.6827 112.3840 100.6209 -4804.3662 -4240.9115 -717.5454 109.0560 122.2317 -144.1309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.7439999999997 AuxInfo=1/0/N:12,26,27,22,24,23,25,16,18,17,19,28,29,20,21,8,9,10,11,6,5,13,14,30,15,7,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3,25.3/rA:59ClONNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s3;s3;s4s8;s4s9;s5;s7;s7;s4;s13;s14;s13;s14;s15;s15;s16;s17;s18;s19;s22s24;s23s25;s20;s21;s1s28s29;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3205780 0.0470730 0.0453971 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= 329 330 330 330 332 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 29403 NPrTT= 147869 LenC2= 22679 LenP2D= 68122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 6.48D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 328 328 330 330 331 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1650.72225780964 -1650.88184751220 -0.159589702564 -1651.18830187221 -0.306454360007 -1651.19104149035 -0.002739618138 -1651.20684800645 -0.015806516098 -1651.20812863415 -0.001280627701 -1651.20820325713 -0.000074622980 -1651.20821280657 -0.000009549440 -1651.20816315002 0.000049656549 -1651.20817489157 -0.000011741548 -1651.20817276147 0.000002130099 -1651.20817540910 -0.000002647637 -1651.20817542225 -0.000000013149 -1651.20817542366 -0.000000001412 -1651.20817542384 -0.000000000172 -1651.20817542383 0.000000000007 -1651.20817542 16 1.644713035209e+03 -9.612898866782e+03 3.441838376045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. -2.13985253e+00 5.91694221e-02 -4.24830209e-02 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 17 8 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 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 1 0.047020958 0.003039779 -0.009916292 0.003598622 -0.001556323 0.022040516 0.000415572 0.017114122 0.007133451 -0.005957872 -0.015831107 -0.001212400 -0.002541589 0.003052462 -0.003646395 0.001286503 -0.007451831 -0.000413461 0.002019880 -0.000754769 -0.003735937 -0.001369096 -0.012977239 -0.001543316 -0.000249712 -0.012548236 -0.001836612 0.001023187 0.010510552 -0.000591834 0.002145338 0.010679534 0.003061514 0.004191731 -0.006478222 0.003251898 0.001054391 -0.005434948 0.001266153 0.007724436 0.001637401 0.002195111 -0.011907600 0.005666027 0.003458335 0.000825865 -0.003419761 -0.005650670 0.003565462 -0.000608411 -0.004507755 -0.000902416 0.000947344 0.008938665 0.000952054 0.002705493 0.003123038 -0.006533780 -0.000674308 -0.001514671 -0.005452583 -0.001455312 0.003914029 0.001076393 -0.000437566 -0.009818843 0.002787329 -0.004452726 -0.008298447 -0.001047406 0.008036721 0.004243816 -0.009396638 0.000979803 0.005154850 -0.000504878 0.010590139 -0.003743180 -0.007674651 -0.005665195 -0.004245892 0.001830514 0.000292464 -0.005811771 0.004120516 -0.001225039 0.004285293 -0.022383964 -0.001071564 0.004789599 -0.000315601 0.002080517 0.005678283 0.002943486 0.000965859 -0.001978264 0.002844268 -0.002044800 -0.005561829 0.000985100 0.002165064 0.003009096 0.002499016 0.000352802 0.002123671 0.000584195 0.000878342 -0.003545735 0.000551577 0.003330613 -0.001909444 0.000028034 0.000168402 0.001548993 -0.005266910 -0.002009749 0.007547722 -0.008004100 -0.000240959 -0.004992645 -0.000754264 0.000655085 -0.001350189 0.004218558 0.000599846 -0.001402099 -0.002044646 0.001981325 0.003041148 -0.003300311 -0.004033558 -0.003698276 -0.003320254 0.002225952 0.000881659 -0.000598932 -0.002993667 -0.002397893 0.003139417 -0.000910318 -0.001146199 0.000683622 -0.000852925 0.001311963 -0.005193924 0.000685804 0.002193339 0.001930820 0.000239207 -0.002491441 0.002862897 -0.000347217 0.001393460 0.000074244 0.000575253 -0.004917307 0.000811402 -0.002640201 -0.003729195 -0.000123581 0.004047298 0.002848729 -0.004273684 -0.000066395 0.001862607 -0.000235485 0.004727424 -0.002188455 -0.003700545 -0.002804409 -0.001840730 0.001198033 0.000323106 -0.002327743 0.002061000 -0.000266985 0.001667986 0.047020958 0.006129590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1651.22877432090 -1651.22877247182 0.000001849087 -1651.22879579015 -0.000023318335 -1651.22880343317 -0.000007643020 -1651.22880083898 0.000002594186 -1651.22880533547 -0.000004496489 -1651.22880542951 -0.000000094040 -1651.22880543168 -0.000000002171 -1651.22880543187 -0.000000000190 -1651.22880543197 -0.000000000096 -1651.22880543 10 1.643699854338e+03 -9.558199800749e+03 3.414981120992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689427 -18.767789 -14.018349 -13.995489 -9.975543 -9.949555 -9.948992 -9.933916 -9.933722 -9.926355 -9.925805 -9.920782 -9.916962 -9.916265 -9.912804 -9.912363 -9.912087 -9.911962 -9.911549 -9.910798 -9.910409 -9.906856 -9.906601 -9.906448 -9.905560 -9.905427 -9.905253 -9.904802 -9.899078 -9.884907 -9.168444 -6.994121 -6.980420 -6.980306 -0.939602 -0.877380 -0.838840 -0.793408 -0.785706 -0.774710 -0.746677 -0.733121 -0.705723 -0.696802 -0.680598 -0.679600 -0.676018 -0.672466 -0.672340 -0.629573 -0.614313 -0.597374 -0.588395 -0.556877 -0.549383 -0.547959 -0.541654 -0.538312 -0.528569 -0.506248 -0.502210 -0.486219 -0.474915 -0.462744 -0.445660 -0.436233 -0.434281 -0.430367 -0.420013 -0.417514 -0.411210 -0.408352 -0.401271 -0.400988 -0.394792 -0.393722 -0.390425 -0.384077 -0.382189 -0.377532 -0.374387 -0.370532 -0.369916 -0.357752 -0.342984 -0.338111 -0.332269 -0.330423 -0.328335 -0.327100 -0.320947 -0.318353 -0.316038 -0.312654 -0.310044 -0.307413 -0.303696 -0.298273 -0.292910 -0.289655 -0.284892 -0.274740 -0.256640 -0.243432 -0.234657 -0.231449 -0.229520 -0.225077 -0.222183 -0.214560 -0.173012 -0.165053 -0.050792 -0.045333 -0.041377 -0.035680 -0.030584 -0.025033 -0.002809 0.035571 0.061837 0.071743 0.074995 0.082206 0.086795 0.091663 0.093376 0.094116 0.097966 0.104450 0.106120 0.110757 0.115359 0.120288 0.122861 0.125934 0.130543 0.133380 0.135595 0.137845 0.138497 0.141113 0.146772 0.151492 0.155555 0.158049 0.159536 0.162789 0.165356 0.166094 0.171270 0.176148 0.177956 0.180438 0.184994 0.190680 0.197777 0.200735 0.203276 0.206557 0.212891 0.215621 0.219598 0.221666 0.224219 0.226875 0.231636 0.241948 0.244628 0.255363 0.260503 0.263241 0.272012 0.275651 0.277556 0.278861 0.280712 0.283900 0.288227 0.294692 0.297799 0.299826 0.306235 0.314294 0.320190 0.321653 0.325744 0.331351 0.336913 0.340192 0.341378 0.345250 0.349130 0.351480 0.355811 0.358977 0.360719 0.365935 0.368533 0.371356 0.374791 0.377614 0.383777 0.384983 0.391956 0.393840 0.395750 0.400129 0.403421 0.405330 0.408464 0.410260 0.413237 0.419931 0.425931 0.428791 0.434175 0.436015 0.441663 0.444715 0.455025 0.458244 0.461330 0.466701 0.470373 0.473347 0.482212 0.486869 0.489629 0.493275 0.500257 0.508693 0.513289 0.523683 0.525245 0.535941 0.542222 0.555934 0.565536 0.577905 0.583397 0.590981 0.599581 0.608583 0.609699 0.617850 0.621268 0.622957 0.628002 0.634019 0.637899 0.645409 0.652338 0.666405 0.674941 0.687353 0.694186 0.701356 0.714319 0.722628 0.725448 0.734904 0.752654 0.757812 0.766958 0.796293 0.807372 0.834189 0.841564 0.845457 0.852776 0.867314 0.877371 0.895751 0.896584 0.907824 0.913169 0.915462 0.932529 0.940573 0.950797 0.952579 0.964086 0.966385 0.978545 0.983400 0.995372 0.998312 1.008201 1.014674 1.032130 1.033843 1.036977 1.044312 1.053672 1.059285 1.065978 1.076920 1.101965 1.110825 1.118120 1.128883 1.132644 1.136524 1.140743 1.156818 1.166242 1.174689 1.179803 1.191562 1.215182 1.222877 1.240828 1.266792 1.269823 1.275700 1.296764 1.308635 1.333676 1.345250 1.351584 1.363601 1.383457 1.443966 1.458707 1.479664 1.524030 1.537039 1.551397 1.565527 1.612096 1.826004 5.888268 5.919065 5.922976 8.817634 22.283506 22.307732 22.388764 22.509742 22.537822 22.539147 22.553183 22.561994 22.569378 22.571624 22.572205 22.591544 22.614278 22.631421 22.645028 22.673150 22.675124 22.678926 22.685075 22.692226 22.697528 22.699853 22.735396 22.773408 22.775222 22.797787 31.553123 31.565193 41.579081 217.718995 137.016924 29.117103 22.047236 22.048945 15.959204 15.956481 15.957312 15.957332 15.957385 15.957371 15.956930 15.953971 15.957033 15.953874 15.957320 15.954996 15.955225 15.954850 15.954382 15.955827 15.955985 15.955593 15.954892 15.954342 15.954845 15.954122 15.956043 15.956041 15.954373 15.956079 21.398091 20.479210 20.497578 20.497356 2.470904 1.711843 1.790821 1.951759 1.527480 1.493238 2.177688 1.594912 1.452930 1.580712 1.604909 1.612543 1.619157 1.648281 1.778692 1.753738 1.574039 1.428359 1.624309 1.409636 1.498784 1.495708 1.548004 1.534715 1.477287 1.483764 1.290947 1.147058 1.117002 1.076221 1.381055 1.349179 1.373397 1.194052 1.143320 1.345803 1.315207 1.396568 1.287233 1.315507 1.293349 1.381961 1.417784 1.335304 1.234262 1.191017 1.323390 1.247495 1.175855 1.213006 1.183864 1.160791 1.380437 1.643603 1.145716 1.324082 1.245087 1.154757 1.341403 1.338035 1.421811 1.336128 1.423401 1.402758 1.529889 1.384516 1.640410 1.821002 2.367324 1.654921 1.808712 1.140317 1.144422 1.227175 1.670424 1.266330 1.682259 1.665918 1.419156 1.363525 1.367088 1.409579 1.469768 1.631156 2.631337 1.526080 1.181403 1.597389 1.199039 1.616564 1.397710 1.444623 1.503769 1.345493 1.266904 1.471757 1.307953 1.655820 1.261028 1.273156 1.176831 1.160940 1.302789 1.235445 1.200942 1.200063 1.377422 1.270571 1.275215 1.284823 1.344742 1.366903 1.339577 1.583868 1.417763 1.223618 1.370723 1.473502 1.371944 1.320219 1.311569 1.410964 1.237469 1.693205 1.165368 1.403501 1.273211 1.439337 1.426993 1.243932 1.389326 1.291497 1.338222 1.702300 1.330733 1.456897 1.325751 1.328706 1.387122 1.374372 1.513990 1.617682 1.458325 1.828245 1.513670 1.919603 1.649661 1.491533 1.472349 1.360160 1.572569 1.545042 1.615735 1.521206 1.572219 1.680896 1.340996 1.737790 1.693622 1.723216 1.730535 1.784366 1.849559 1.935566 1.710808 1.849795 2.024992 1.851511 1.757170 1.792071 2.012342 1.807411 1.858470 1.815222 1.827608 1.654389 2.011977 1.880510 1.710322 2.041016 1.821547 1.973335 2.164119 2.119554 2.072517 1.943971 2.156679 2.164921 2.159227 2.045099 2.040524 2.244513 1.852771 2.105320 1.820472 2.269654 2.147968 1.854202 2.148274 2.001272 2.032460 2.354966 1.929551 1.885703 1.815301 2.007924 2.109244 2.098953 2.234249 2.613187 2.366456 2.775509 2.706716 2.822222 2.183040 2.905244 2.583856 2.087441 2.089202 2.012892 2.232479 2.309901 2.335983 2.956336 2.762295 2.542277 2.269897 2.642926 2.478308 2.401745 2.442086 2.768482 2.526245 2.627097 2.641642 2.690657 2.654495 2.607094 2.752668 2.885838 2.801884 2.892050 2.913256 2.941882 2.912849 2.932278 2.906975 2.903133 2.812776 2.936927 2.991986 2.941071 2.920854 2.902558 2.986469 2.928840 2.981163 2.986620 3.004840 2.947408 2.892336 2.980081 2.989469 2.881524 2.681996 2.702647 2.940569 2.682982 3.045310 2.721336 2.652314 2.737297 2.722735 2.616380 2.607433 2.660494 2.670095 2.694311 2.800197 2.936168 2.856428 2.797796 2.921546 2.964954 2.759610 2.948917 2.740859 2.900443 2.866326 2.962039 3.023897 3.202298 3.003884 3.050605 3.176260 4.007942 3.852036 5.194442 16.520056 16.516336 16.581086 34.858748 57.408976 57.409508 57.405314 57.404762 57.411903 57.410838 57.406444 57.406473 57.409636 57.409020 57.409874 57.404688 57.379388 57.392779 57.396193 57.394047 57.396872 57.391072 57.395225 57.398700 57.399040 57.399488 57.389620 57.381015 57.382209 57.388470 80.072028 80.070142 105.843265 561.916080 1.643699854338D+03 PT89828.100S Thu Nov 2 18:34:59 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74380 1.22407 0.97413 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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 Cl O 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 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 H -0.034273 -0.456704 -0.094650 -0.171178 -0.061381 -0.414930 -0.006303 -0.356911 -0.369136 -0.393626 -0.388696 -0.784114 0.396028 0.504094 0.524233 -0.386310 -0.419746 -0.425082 -0.388366 -0.357394 -0.357398 -0.254266 -0.276504 -0.237076 -0.258661 -0.244308 -0.244010 -0.237234 -0.237227 -0.168840 0.197944 0.234021 0.231388 0.201643 0.200874 0.211079 0.193415 0.218766 0.195481 0.194901 0.219132 0.242004 0.241950 0.236019 0.331283 0.241823 0.246328 0.268623 0.174538 0.216285 0.216821 0.229301 0.232541 0.229910 0.230153 0.232718 0.234695 0.248055 0.248277 0.00000 -9.94956 -9.94899 -9.93392 -9.93372 -9.92635 -9.92580 -9.92078 -9.91696 -9.91627 -9.91280 -9.91236 -9.91209 -9.91196 -9.91155 -9.91080 -9.91041 -9.90686 -9.90660 -9.90645 -9.90556 -9.90543 -9.90525 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74383 1.22403 0.97445 1.01057 1.08520 0.92872 1.78309 1.80260 1.80198 0.22889 0.22798 0.22750 0.67244 0.91438 0.91211 0.59855 0.98833 0.95623 1.13234 0.85940 0.94039 0.94285 1.33288 1.09683 1.00926 0.52974 0.33078 0.30728 1.15940 0.83085 0.82924 0.76659 0.89722 1.21136 0.90031 0.07105 0.39628 0.02692 1.15916 0.83109 0.81153 0.74146 0.93325 1.20807 0.93432 0.08452 0.40332 0.06634 1.17435 0.81396 0.72215 0.60046 0.84384 0.85972 0.90469 0.02320 -0.00134 0.17175 1.17432 0.81406 0.72688 0.67682 0.78798 0.91704 0.92608 0.01299 0.19083 0.16138 1.17448 0.81363 0.72833 0.67795 0.88804 0.90273 0.71115 0.01543 0.05671 0.00083 1.17431 0.81411 0.72949 0.64582 0.89183 0.90745 0.83792 0.07068 0.19055 0.09706 1.17433 0.81416 0.73226 0.62338 0.84378 0.92488 0.86516 0.05355 0.19567 0.13202 1.17429 0.81417 0.72984 0.64880 0.84390 0.93857 0.86175 0.06349 0.20682 0.12872 1.17430 0.81415 0.73120 0.64273 0.90540 0.92268 0.81188 0.09760 0.18810 0.09902 1.17423 0.81425 0.72036 0.72209 0.94051 0.87129 0.90087 0.25438 0.16093 0.20260 1.17440 0.81380 0.75144 0.44487 0.77723 0.88806 0.91591 0.20530 -0.17044 -0.17786 1.17441 0.81380 0.74892 0.45482 0.90221 0.81258 0.86379 -0.17492 0.04594 -0.03219 1.17441 0.81411 0.76683 0.30234 0.83698 0.80029 0.93071 -0.09437 0.17049 -0.18787 1.17436 0.81399 0.75027 0.54613 0.77436 0.93115 0.91487 0.24435 0.10509 0.11612 1.17436 0.81400 0.74951 0.55732 0.93348 0.82227 0.86487 0.17378 0.17893 0.14813 1.17438 0.81402 0.75097 0.56626 0.75849 0.90676 0.95022 0.23289 0.00443 0.24138 1.17438 0.81401 0.75045 0.56157 0.90461 0.82566 0.88357 0.03047 0.20530 0.25320 1.17432 0.81413 0.74655 0.53713 0.91783 0.80844 0.90675 0.06548 0.26768 0.12304 1.17432 0.81413 0.74768 0.52911 0.90492 0.80227 0.92254 0.05891 0.25310 0.16015 1.17441 0.81411 0.75395 0.53265 0.76222 0.91252 0.93053 0.24228 -0.01922 0.14659 1.17441 0.81410 0.75321 0.53903 0.91048 0.82117 0.87444 -0.03248 0.21495 0.19171 1.17442 0.81413 0.75429 0.52864 0.75987 0.92776 0.91533 0.24448 0.09325 0.01019 1.17442 0.81412 0.75485 0.53028 0.93283 0.81180 0.85904 0.14213 0.13725 0.06566 1.17442 0.81416 0.75456 0.54105 0.76279 0.93191 0.90841 0.23477 0.11923 0.00257 1.17442 0.81415 0.75521 0.54088 0.92059 0.81950 0.86265 0.07625 0.18180 0.09794 1.17438 0.81406 0.75183 0.53352 0.90807 0.77710 0.93002 -0.01036 0.21932 0.12435 1.17439 0.81408 0.75295 0.52470 0.92719 0.77890 0.90827 0.07644 0.22986 0.03583 1.17446 0.81404 0.74495 0.64745 0.74808 0.86348 0.93281 -0.03993 0.24213 -0.00932 0.51876 0.28547 0.51336 0.25409 0.51392 0.27529 0.50897 0.29589 0.51684 0.28053 0.51547 0.27329 0.50961 0.30335 0.51070 0.27954 0.51531 0.26952 0.51774 0.27857 0.51059 0.27332 0.50583 0.23838 0.51132 0.30447 0.51211 0.24179 0.48620 0.16988 0.51777 0.25590 0.51876 0.24487 0.51168 0.20285 0.51266 0.21467 0.51791 0.24536 0.51707 0.26054 0.51642 0.25915 0.51642 0.25700 0.51621 0.25943 0.51597 0.25811 0.51598 0.25684 0.51578 0.25416 0.51267 0.24005 0.51251 0.23949 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 56 57 58 59 Cl O 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 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 H -0.080895 -0.481764 -0.089229 -0.173066 -0.112789 -0.388380 0.030735 -0.359241 -0.359178 -0.410352 -0.387055 -0.761497 0.377283 0.390656 0.486089 -0.370702 -0.416661 -0.399793 -0.403222 -0.361342 -0.367134 -0.250044 -0.261033 -0.222348 -0.222380 -0.243883 -0.243391 -0.222284 -0.222621 -0.118148 0.195768 0.232542 0.210794 0.195138 0.202627 0.211247 0.187044 0.209761 0.215164 0.203696 0.216085 0.255793 0.184212 0.246095 0.343925 0.226330 0.236370 0.285475 0.272669 0.236728 0.222393 0.224435 0.226579 0.224359 0.225919 0.227180 0.230061 0.247284 0.247997 0.00000 -1.71602846e+00 -4.97379889e-01 1.90180318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3617 -1.2642 0.4834 4.5669 -230.2654 -182.8985 -169.9699 3.5752 8.7695 2.7911 -35.8875 11.4795 24.4080 3.5752 8.7695 2.7911 -717.0308 22.0573 13.8466 -112.3743 -58.3161 91.8960 -45.5612 -16.2314 -5.7950 2.3704 -29959.4646 -2792.9041 -1704.6055 -22.1144 886.4633 -515.0108 12.0016 241.8816 -19.7031 -4889.6663 -4410.8978 -718.2659 206.6107 148.8595 -80.8906 0 -1651.2288054 8.89E-9 2.382E-5 -26.6814632,8.5346954,18.1467677,2.6580653,6.51989,2.0750811 C01 [X(C26H29Cl1N2O1)] -1.7160285 -0.4973799 0.1901803 @ -0.000016937 0.000001467 0.000006938 0.000029894 0.000027201 0.000113504 -0.000041341 0.000025010 0.000043284 -0.000032351 0.000066364 0.000007248 -0.000001594 -0.000032043 0.000069023 0.000086716 0.000030785 -0.000032771 0.000002093 -0.000001045 -0.000105819 -0.000008152 -0.000006477 0.000024743 -0.000021169 0.000006360 -0.000065464 -0.000041055 -0.000027282 -0.000013042 0.000010841 -0.000054770 0.000029896 -0.000051691 0.000033958 0.000018699 0.000022978 0.000006335 -0.000023112 0.000026527 -0.000019438 -0.000005401 0.000055896 -0.000053467 -0.000016201 -0.000016750 0.000003735 -0.000019574 -0.000011534 0.000004548 0.000005864 0.000011564 0.000012520 0.000010503 -0.000063738 -0.000033811 -0.000029525 -0.000018533 0.000037257 0.000012300 0.000006387 -0.000001248 -0.000008899 0.000011099 -0.000002292 0.000001110 -0.000000650 -0.000006409 -0.000025412 -0.000009428 0.000007569 0.000005533 0.000014663 0.000011542 0.000012036 -0.000003039 0.000001961 0.000003587 0.000020776 -0.000002154 0.000011397 0.000017954 -0.000002148 -0.000012091 -0.000003607 0.000011200 0.000026198 0.000018338 -0.000008201 -0.000020995 -0.000039663 -0.000036640 -0.000031744 -0.000007973 -0.000001485 0.000003972 0.000014403 -0.000010841 -0.000000452 -0.000006110 0.000002264 0.000009961 0.000019421 0.000002501 -0.000011320 0.000005612 -0.000001619 0.000009736 -0.000004102 -0.000001419 0.000008582 0.000009131 0.000002450 -0.000006051 0.000008208 -0.000000517 -0.000020451 0.000007723 0.000001990 0.000026087 0.000008162 0.000014213 0.000001301 0.000006981 0.000005023 0.000000079 0.000018239 -0.000022924 -0.000010853 0.000014452 -0.000000098 -0.000010766 -0.000008075 -0.000008800 -0.000004572 0.000008342 0.000018940 0.000004548 -0.000005845 0.000024057 0.000003079 -0.000016916 -0.000011240 0.000002835 0.000004725 0.000008791 0.000006779 -0.000009945 -0.000015071 -0.000004574 -0.000009796 -0.000003649 0.000007919 -0.000004682 -0.000000673 0.000000911 -0.000012239 -0.000009139 0.000002509 0.000006583 0.000000125 -0.000001102 -0.000001104 0.000006105 -0.000002078 -0.000000105 0.000001586 0.000001394 0.000001886 0.000002474 -0.000009830 -0.000001331 -0.000001620 0.000000628 -0.000000140 -0.000001807 -0.000000081 391.7439999999997 AuxInfo=1/0/N:12,26,27,22,24,23,25,16,18,17,19,28,29,20,21,8,9,10,11,6,5,13,14,30,15,7,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3,25.3/rA:59ClONNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s3;s3;s4s8;s4s9;s5;s7;s7;s4;s13;s14;s13;s14;s15;s15;s16;s17;s18;s19;s22s24;s23s25;s20;s21;s1s28s29;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000199379 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C26H29ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.7439999999997 0 1 AuxInfo=1/0/N:12,26,27,22,24,23,25,16,18,17,19,28,29,20,21,8,9,10,11,6,5,13,14,30,15,7,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3,25.3/rA:59ClONNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s3;s3;s4s8;s4s9;s5;s7;s7;s4;s13;s14;s13;s14;s15;s15;s16;s17;s18;s19;s22s24;s23s25;s20;s21;s1s28s29;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3166.inp" -scrdir="/scratch/" chk=000199379-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 000199379 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 35 16 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 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 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 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 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 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| 0.000323 0.000069 0.119156 0.022125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2848.2899999446 366 848 366 112 112 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 59 59 59 1.00e+00 60 F C26H29ClN2O 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 0 0 0 0 391.7439999999997 AuxInfo=1/0/N:12,26,27,22,24,23,25,16,18,17,19,28,29,20,21,8,9,10,11,6,5,13,14,30,15,7,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.3,23.3,24.3,25.3/rA:59ClONNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s2s5;s3;s3;s4s8;s4s9;s5;s7;s7;s4;s13;s14;s13;s14;s15;s15;s16;s17;s18;s19;s22s24;s23s25;s20;s21;s1s28s29;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3205780 0.0470730 0.0453971 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= 29403 NPrTT= 147869 LenC2= 22679 LenP2D= 68122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 6.48D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 327 328 328 329 332 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1650.77123474667 -1650.91610727187 -0.144872525200 -1651.20492079961 -0.288813527739 -1651.20540525804 -0.000484458426 -1651.22710844348 -0.021703185444 -1651.22877423957 -0.001665796090 -1651.22886574331 -0.000091503745 -1651.22887929977 -0.000013556459 -1651.22875885281 0.000120446967 -1651.22876919753 -0.000010344721 -1651.22876540263 0.000003794901 -1651.22877010511 -0.000004702488 -1651.22877020708 -0.000000101966 -1651.22877020803 -0.000000000948 -1651.22877020823 -0.000000000199 -1651.22877020827 -0.000000000040 -1651.22877021 16 1.643700029325e+03 -9.558199921385e+03 3.414981121907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425536 IEndB= 425536 NGot= 939524096 MDV= 939249523 LenX= 939249523 LenY= 939115126 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523136 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= 650000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.02D+02 1.38D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.70D+02 2.03D+00. 177 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 8.53D-01 1.61D-01. 177 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 1.18D-03 4.20D-03. 109 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.72D-07 4.84D-05. 6 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.85D-11 3.59D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 4.79D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 826 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.230 17.341 253.479 -14.159 19.839 265.225 611.554 21.409 445.441 -49.621 73.314 557.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14396.800S Thu Nov 2 19:35:26 2017 -100.68943 -18.76778 -14.01835 -13.99548 -9.97553 -9.94956 -9.94899 -9.93391 -9.93372 -9.92634 -9.92580 -9.92077 -9.91695 -9.91628 -9.91280 -9.91236 -9.91208 -9.91196 -9.91155 -9.91079 -9.91041 -9.90687 -9.90660 -9.90644 -9.90556 -9.90544 -9.90526 -9.90481 -9.89910 -9.88491 -9.16845 -6.99412 -6.98042 -6.98031 -0.93960 -0.87737 -0.83884 -0.79341 -0.78571 -0.77472 -0.74668 -0.73312 -0.70572 -0.69680 -0.68060 -0.67960 -0.67602 -0.67247 -0.67234 -0.62957 -0.61431 -0.59737 -0.58839 -0.55688 -0.54938 -0.54796 -0.54165 -0.53832 -0.52857 -0.50625 -0.50221 -0.48621 -0.47491 -0.46276 -0.44566 -0.43623 -0.43428 -0.43036 -0.42001 -0.41751 -0.41121 -0.40835 -0.40127 -0.40099 -0.39479 -0.39372 -0.39042 -0.38408 -0.38219 -0.37753 -0.37438 -0.37053 -0.36991 -0.35775 -0.34299 -0.33811 -0.33227 -0.33043 -0.32834 -0.32710 -0.32095 -0.31835 -0.31604 -0.31265 -0.31004 -0.30741 -0.30370 -0.29828 -0.29291 -0.28966 -0.28489 -0.27474 -0.25664 -0.24343 -0.23466 -0.23145 -0.22952 -0.22508 -0.22218 -0.21456 -0.17301 -0.16506 -0.05079 -0.04533 -0.04138 -0.03569 -0.03059 -0.02504 -0.00281 0.03558 0.06183 0.07176 0.07500 0.08221 0.08680 0.09166 0.09337 0.09412 0.09796 0.10445 0.10613 0.11076 0.11536 0.12029 0.12287 0.12593 0.13054 0.13338 0.13559 0.13785 0.13850 0.14111 0.14677 0.15149 0.15555 0.15805 0.15954 0.16279 0.16536 0.16609 0.17127 0.17615 0.17796 0.18044 0.18499 0.19069 0.19777 0.20074 0.20327 0.20656 0.21289 0.21562 0.21960 0.22166 0.22422 0.22688 0.23163 0.24195 0.24460 0.25535 0.26051 0.26323 0.27200 0.27564 0.27755 0.27886 0.28072 0.28390 0.28822 0.29469 0.29780 0.29982 0.30624 0.31430 0.32020 0.32166 0.32575 0.33132 0.33692 0.34019 0.34137 0.34525 0.34913 0.35148 0.35582 0.35898 0.36072 0.36593 0.36851 0.37136 0.37479 0.37762 0.38378 0.38499 0.39195 0.39384 0.39574 0.40006 0.40340 0.40532 0.40847 0.41029 0.41323 0.41993 0.42588 0.42878 0.43417 0.43602 0.44167 0.44471 0.45503 0.45824 0.46132 0.46671 0.47038 0.47335 0.48220 0.48687 0.48964 0.49328 0.50026 0.50870 0.51329 0.52370 0.52526 0.53593 0.54224 0.55595 0.56554 0.57791 0.58342 0.59098 0.59960 0.60859 0.60970 0.61786 0.62127 0.62296 0.62800 0.63403 0.63790 0.64542 0.65236 0.66641 0.67496 0.68735 0.69419 0.70137 0.71431 0.72262 0.72545 0.73491 0.75269 0.75781 0.76696 0.79631 0.80739 0.83424 0.84162 0.84547 0.85277 0.86731 0.87737 0.89575 0.89657 0.90781 0.91317 0.91546 0.93253 0.94057 0.95080 0.95258 0.96407 0.96638 0.97855 0.98341 0.99537 0.99831 1.00820 1.01470 1.03212 1.03384 1.03698 1.04431 1.05368 1.05931 1.06597 1.07693 1.10196 1.11083 1.11811 1.12888 1.13264 1.13652 1.14074 1.15682 1.16624 1.17469 1.17981 1.19156 1.21518 1.22287 1.24082 1.26679 1.26983 1.27571 1.29675 1.30865 1.33367 1.34525 1.35158 1.36360 1.38346 1.44396 1.45871 1.47967 1.52403 1.53703 1.55140 1.56552 1.61210 1.82602 5.88826 5.91907 5.92297 8.81763 22.28351 22.30773 22.38876 22.50975 22.53782 22.53915 22.55319 22.56198 22.56938 22.57163 22.57221 22.59154 22.61428 22.63142 22.64503 22.67315 22.67513 22.67893 22.68508 22.69221 22.69753 22.69985 22.73540 22.77341 22.77522 22.79778 31.55314 31.56519 41.57909 217.71899 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 56 57 58 59 Cl O 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 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 H -0.080898 -0.481768 -0.089130 -0.173103 -0.112895 -0.388225 0.031118 -0.359293 -0.359101 -0.410349 -0.387113 -0.761533 0.377125 0.390471 0.486217 -0.370835 -0.416606 -0.399846 -0.403245 -0.361459 -0.367041 -0.250001 -0.261050 -0.222337 -0.222387 -0.243894 -0.243371 -0.222302 -0.222659 -0.118124 0.195736 0.232529 0.210736 0.195112 0.202620 0.211226 0.186977 0.209757 0.215173 0.203691 0.216059 0.255804 0.184226 0.246106 0.343906 0.226381 0.236351 0.285594 0.272673 0.236734 0.222402 0.224436 0.226583 0.224361 0.225925 0.227197 0.230050 0.247287 0.248002 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 29 30 Cl O 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 C C C -0.080898 -0.137862 -0.089130 -0.173103 0.082841 0.055040 0.031118 0.038440 0.039103 0.014581 0.032637 -0.075397 0.377125 0.390471 0.486217 -0.144454 -0.180255 -0.114252 -0.130572 -0.124725 -0.144639 -0.025565 -0.034468 0.002023 0.003538 -0.016697 -0.013320 0.024985 0.025343 -0.118124 0.00000 -1.73462660e+00 -4.37237189e-01 1.64267811e-01 4.05230165e+02 1.73409155e+01 2.53478752e+02 -1.41591666e+01 1.98391116e+01 2.65225250e+02 -8.1773 -1.9564 0.0007 0.0014 0.0017 2.9780 12.9990 16.1668 22.3435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5116 14.1775 22.3203 38.6174 41.8009 44.9116 53.0880 58.7405 73.9768 89.7064 110.5437 134.3043 150.3988 158.4654 201.1103 215.6160 218.2178 235.5098 251.1263 258.0423 273.2472 282.9528 289.0286 296.0159 318.7443 321.0642 325.8361 353.6194 371.4160 394.0141 402.4863 409.2964 411.4523 426.4542 428.8432 445.4826 473.0358 479.5351 507.6488 521.6017 537.2378 556.6356 616.0685 616.9767 625.5518 629.8097 636.4980 647.7743 694.4836 702.0419 703.9139 711.6576 731.1731 756.4952 772.2358 783.5206 798.2316 806.8579 843.2472 854.2133 860.6197 865.5888 872.1199 897.5869 920.1643 924.5362 926.0581 929.0550 940.6369 945.3985 960.3940 977.3069 980.1685 982.0656 983.9847 989.5853 990.9362 999.1865 1002.0951 1005.9245 1029.0840 1030.3507 1050.7062 1061.3380 1066.5939 1080.1126 1081.2051 1084.0531 1100.5437 1115.5125 1118.5422 1128.9375 1141.5076 1148.1682 1157.5346 1171.9803 1172.0480 1179.9613 1189.8320 1193.1395 1195.9039 1198.6125 1210.6541 1239.6812 1252.6155 1273.6941 1291.7894 1297.5942 1301.3288 1304.3160 1315.3759 1320.6356 1327.0646 1342.9652 1343.2738 1358.6113 1361.7872 1372.5210 1375.9580 1377.3522 1379.1826 1381.6928 1396.2221 1413.5893 1432.1246 1435.8378 1454.0027 1456.4197 1460.8801 1464.8834 1469.3518 1477.6843 1478.0967 1481.2356 1491.2574 1493.9377 1570.9320 1588.2763 1591.5622 1608.0520 1609.9922 1612.1308 2857.8492 2865.8689 2910.5570 2921.2455 2923.7995 2970.8213 2984.2484 3033.9791 3039.1385 3040.3089 3055.1771 3064.1648 3090.1197 3096.1161 3119.3927 3121.4360 3128.0844 3129.2830 3140.8888 3142.0415 3147.2480 3153.1075 3154.2959 3158.5165 3165.5026 3168.4546 3177.3657 3178.1280 3561.4003 5.7570 4.3147 4.8718 5.3426 3.7363 4.5388 3.2665 4.5747 4.6454 4.7670 4.4757 4.9625 3.9179 4.6245 4.1730 3.2650 1.5771 1.7595 3.3693 2.9911 3.9736 5.5327 3.2645 4.8399 1.8127 2.5037 3.8188 2.6069 2.3428 2.1703 2.8498 2.7162 2.9690 4.6423 4.1545 4.0248 2.7410 3.1692 2.7816 3.3700 3.9557 3.5856 6.4028 6.4145 6.9162 5.2911 4.2009 2.7171 3.1143 3.1183 2.1784 1.6652 4.7618 1.7873 2.1652 2.3104 1.4719 1.7811 1.5884 1.2594 1.2608 2.7588 3.2012 1.7838 2.3651 1.4091 1.6721 1.6118 1.3672 2.3964 1.8674 2.0758 1.5172 4.0264 1.4056 5.5167 4.8991 1.3293 1.3445 2.5426 2.1974 2.1775 1.7733 2.1138 1.9350 2.4435 1.8053 2.0398 2.0197 2.6639 1.4544 2.4170 2.4935 1.9504 3.0373 1.0899 1.0661 2.3770 1.1419 1.1757 1.1774 1.6197 1.6167 1.4238 1.4090 1.4514 1.5096 1.3835 1.3315 1.4236 1.3549 1.3125 1.4370 1.5727 1.3441 1.8471 1.5278 2.0106 1.5315 3.5972 1.8735 7.5341 1.3966 3.7214 2.2074 2.2499 1.0805 1.0926 1.0960 1.0897 1.0791 1.4078 1.4980 2.2157 2.4865 1.0528 7.2984 6.0973 6.2641 6.0694 6.2674 6.0466 1.0713 1.0697 1.0688 1.0683 1.0697 1.0420 1.0793 1.0908 1.0901 1.0902 1.0903 1.0925 1.0893 1.1000 1.0847 1.0847 1.0879 1.0875 1.0938 1.0929 1.0871 1.0949 1.0881 1.0989 1.1009 1.0962 1.0954 1.0952 1.0655 0.0004 0.0005 0.0014 0.0047 0.0038 0.0054 0.0054 0.0093 0.0150 0.0226 0.0322 0.0527 0.0522 0.0684 0.0994 0.0894 0.0442 0.0575 0.1252 0.1173 0.1748 0.2610 0.1607 0.2499 0.1085 0.1521 0.2389 0.1921 0.1904 0.1985 0.2720 0.2681 0.2961 0.4974 0.4502 0.4706 0.3614 0.4294 0.4224 0.5402 0.6727 0.6546 1.4318 1.4386 1.5946 1.2366 1.0027 0.6718 0.8850 0.9055 0.6360 0.4969 1.4999 0.6026 0.7608 0.8357 0.5526 0.6832 0.6655 0.5414 0.5502 1.2178 1.4346 0.8467 1.1799 0.7096 0.8449 0.8197 0.7128 1.2619 1.0148 1.1681 0.8588 2.2880 0.8018 3.1830 2.8344 0.7819 0.7955 1.5159 1.3711 1.3620 1.1535 1.4029 1.2970 1.6796 1.2434 1.4124 1.4413 1.9531 1.0721 1.8150 1.9144 1.5149 2.3978 0.8820 0.8628 1.9499 0.9525 0.9861 0.9921 1.3710 1.3961 1.2892 1.3025 1.3873 1.4842 1.3725 1.3285 1.4270 1.3812 1.3487 1.4911 1.6712 1.4290 2.0088 1.6693 2.2316 1.7084 4.0207 2.0997 8.4743 1.6041 4.3813 2.6675 2.7329 1.3459 1.3655 1.3781 1.3777 1.3727 1.8111 1.9282 2.8643 3.2579 1.3844 10.6118 9.0624 9.3488 9.2469 9.5716 9.2590 5.1551 5.1766 5.3344 5.3715 5.3876 5.4182 5.6634 5.9160 5.9322 5.9372 5.9962 6.0434 6.1287 6.2127 6.2188 6.2269 6.2717 6.2741 6.3577 6.3572 6.3443 6.4135 6.3787 6.4594 6.4995 6.4841 6.5155 6.5175 7.9622 0.2284 0.1669 0.0904 0.1318 0.2595 0.4864 1.6653 0.0919 0.2227 0.2464 0.6867 0.4041 0.2286 1.5167 9.2498 5.1976 2.0837 1.3974 0.7068 2.1737 2.2101 0.7460 13.3305 16.1445 80.5527 19.3131 8.3204 17.6845 75.1431 4.9422 0.3468 11.2092 0.7286 2.2652 7.4790 1.2416 0.5652 0.6148 24.0167 1.1127 3.1681 17.0518 0.0098 0.0748 0.3595 14.4212 10.9300 52.4181 2.8931 12.1586 34.4573 72.6670 11.9883 50.2174 38.9186 12.1008 2.7486 75.5136 3.5131 0.2915 0.3843 4.2098 18.8265 9.4345 41.6133 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