Gaussian 09 GINC-KIMIK2076 CBGUSER 000187754 EM64L-G09RevD.01 11-Oct-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 319.6797999999998 0 1 AuxInfo=1/0/N:14,15,18,24,23,16,17,22,21,11,12,6,7,9,8,20,19,10,13,5,1,4,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:51ClO1NNCCCC3CC3CCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s3s8;s4s6s8;s3;s3;s2s7s8;s5;s5;s11;s12;s16s17;s4;s1s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5292.inp" -scrdir="/scratch/" chk=000187754.chk nprocshared=4 mem=3GB #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 000187754 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 35 16 14 14 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 20 13 9 11 12 10 19 47 6 7 14 15 10 25 26 13 27 28 9 10 13 29 30 16 31 32 17 33 34 35 36 37 38 39 40 18 41 42 18 43 44 45 46 20 21 22 23 48 24 49 24 50 51 1.7195 1.2199 1.5056 1.5019 1.5005 1.3942 1.4241 1.0483 1.5541 1.5395 1.5361 1.539 1.5056 1.1107 1.1107 1.5179 1.109 1.1079 1.5074 1.374 1.4667 1.1149 1.1189 1.5379 1.1112 1.1115 1.5373 1.1115 1.1116 1.0954 1.0942 1.0977 1.095 1.0964 1.0943 1.5339 1.108 1.105 1.534 1.1049 1.1077 1.1066 1.1053 1.4137 1.4075 1.3947 1.3961 1.0894 1.3979 1.0913 1.3986 1.0905 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 19 6 6 6 7 7 14 5 5 5 10 10 25 5 5 5 13 13 27 9 9 10 3 3 3 8 8 29 4 4 6 3 3 3 16 16 31 3 3 3 17 17 33 2 2 7 5 5 5 35 35 36 5 5 5 38 38 39 11 11 11 18 18 41 12 12 12 18 18 43 16 16 16 17 17 45 4 4 20 1 1 19 19 19 23 20 20 24 21 21 24 22 22 23 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 19 47 47 7 14 15 14 15 15 10 25 26 25 26 26 13 27 28 27 28 28 10 13 13 8 29 30 29 30 30 6 8 8 16 31 32 31 32 32 17 33 34 33 34 34 7 8 8 35 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 20 21 21 19 22 22 23 48 48 24 49 49 24 50 50 23 51 51 110.1827 111.0909 110.9277 126.622 117.3404 116.0186 108.4186 110.0575 108.8271 110.4283 109.5774 109.5026 113.0812 109.2229 108.4605 108.9338 111.0596 105.8161 113.1626 110.6271 110.8864 108.8839 108.1948 104.7073 124.3601 114.3056 121.2702 112.5261 107.6838 112.2578 108.4744 109.2705 106.3626 117.9069 120.309 121.7834 109.7411 108.0046 112.5079 109.5871 109.899 107.0182 109.9077 112.3372 107.733 110.1537 109.9713 106.6461 119.0245 122.8644 118.1003 111.4948 111.9305 111.5221 107.3958 106.9294 107.2969 111.6288 111.0532 112.2204 106.9701 107.5962 107.0984 111.0878 109.4569 109.6122 109.6376 110.491 106.4418 111.0579 109.6146 109.4871 110.4593 109.6518 106.4593 110.0538 110.079 110.1845 110.0474 110.222 106.1878 118.8212 122.7092 118.3979 119.7374 118.8902 121.3723 120.1355 119.9748 119.8736 119.4149 120.054 120.5306 120.7149 119.4926 119.79 119.9513 119.8635 120.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 19 19 47 47 10 10 47 47 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 14 14 14 5 5 25 25 26 26 5 5 27 27 28 28 10 10 10 13 13 13 9 9 13 13 9 9 10 10 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 4 4 21 21 4 4 20 20 1 1 19 19 19 19 48 48 20 20 49 49 21 21 50 50 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 29 30 8 29 30 16 31 32 16 31 32 17 33 34 17 33 34 6 8 6 8 20 21 20 21 10 25 26 10 25 26 10 25 26 13 27 28 13 27 28 13 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 4 8 4 8 4 8 2 8 2 8 2 8 3 29 30 3 29 30 4 6 4 6 2 7 2 7 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 16 45 46 16 45 46 16 45 46 1 22 1 22 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 51 -171.3531 -51.8612 64.8813 65.3038 -175.2043 -58.4618 176.4921 57.0762 -60.8151 -60.0697 -179.4855 62.6231 -177.0328 59.9449 -57.219 60.0521 -62.9702 179.8659 0.756 -179.5539 179.1007 -1.2091 -135.4617 47.6695 46.1744 -130.6944 50.6684 -70.8068 174.3142 -70.2103 168.3146 53.4356 169.791 48.3158 -66.5632 -53.6341 -176.126 68.1531 67.0148 -55.4771 -171.198 -172.283 65.2251 -50.4958 178.4263 -61.2466 58.9729 58.7618 179.0889 -60.6916 -61.985 58.3421 178.5616 60.7024 179.9815 -60.1795 179.098 -61.6228 58.2162 -59.6397 59.6395 179.4785 156.6285 -23.0568 -81.7335 98.5812 34.4248 -145.2605 -152.2022 28.9613 -28.7452 152.4183 84.513 -94.3235 48.2985 -70.7328 173.707 -134.5918 106.3769 -9.1833 -7.1954 172.4825 175.8866 -4.4355 5.5367 -175.6746 -177.2547 1.534 57.4541 -63.76 179.8455 175.8954 54.6813 -61.7133 -66.7704 172.0155 55.6209 -57.3114 -179.6444 63.9213 66.9859 -55.3472 -171.7815 -175.7535 61.9134 -54.5209 -54.9296 66.5348 -176.6812 66.1784 -172.3572 -55.5732 -176.8103 -55.3459 61.4381 54.7972 -66.686 176.5266 176.6389 55.1557 -61.6317 -66.3387 172.1781 55.3907 2.1221 -177.81 179.1271 -0.805 178.1828 -0.3548 1.3014 -177.2362 179.8585 0.1049 -0.2088 -179.9625 -0.8034 179.765 177.7357 -1.6959 0.7342 -179.5864 -179.5134 0.166 -0.2337 -179.9121 179.1962 -0.4822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 20503 NPrTT= 102059 LenC2= 18058 LenP2D= 55508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.09D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00289 0.00404 0.00494 0.00537 0.00582 0.00647 0.00741 0.00925 0.01348 0.01437 0.01493 0.01654 0.01707 0.01861 0.01935 0.02012 0.02102 0.02108 0.02114 0.02124 0.02127 0.02135 0.02143 0.02528 0.02717 0.03058 0.03648 0.03781 0.03944 0.04248 0.04414 0.04633 0.04717 0.04875 0.04939 0.05097 0.05147 0.05389 0.05401 0.05482 0.05486 0.05553 0.05581 0.05768 0.05980 0.06540 0.06619 0.06856 0.07883 0.07964 0.08040 0.08277 0.08504 0.08762 0.09103 0.09153 0.09547 0.09582 0.10039 0.10598 0.11196 0.11962 0.12373 0.13451 0.14629 0.15039 0.15603 0.15777 0.15901 0.15961 0.15993 0.15999 0.16000 0.16000 0.16001 0.16007 0.16008 0.16042 0.16709 0.18052 0.19022 0.20964 0.21167 0.21929 0.22636 0.23174 0.24252 0.24634 0.25014 0.25254 0.25950 0.26638 0.27263 0.27479 0.27783 0.28110 0.28339 0.28634 0.28785 0.28895 0.29934 0.31333 0.31466 0.31541 0.31634 0.31724 0.32109 0.32200 0.32315 0.32441 0.32477 0.32489 0.32520 0.32566 0.32727 0.32825 0.32838 0.32855 0.32959 0.33108 0.33140 0.33155 0.33942 0.34067 0.34134 0.34218 0.34281 0.34331 0.34602 0.34655 0.34759 0.34942 0.35233 0.36454 0.40732 0.41528 0.41691 0.44018 0.44607 0.45465 0.45987 0.46050 0.46967 0.54254 0.86137 0.97301 RFO step: Lambda=-3.84142718D-07. 1 2 0.00064904 0.00000029 0.00000016 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.46058 2.42099 2.84215 2.82096 2.82665 2.62567 2.66247 2.05399 2.93978 2.93179 2.93155 2.92642 2.87419 2.09949 2.09196 2.89733 2.08877 2.09973 2.87954 2.64996 2.76215 2.09732 2.09830 2.91346 2.08956 2.11157 2.91051 2.10976 2.08812 2.08955 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0.00014 0.00029 0.00002 0.00009 0.00027 0.00006 0.00002 0.00020 0.00000 -0.00013 0.00005 -0.00015 0.00002 -0.00006 0.00006 -0.00017 -0.00025 -0.00013 -0.00006 -0.00014 -0.00002 -0.00011 0.00003 -0.00015 -0.00019 -0.00005 -0.00023 -0.00011 0.00004 -0.00014 -0.00030 -0.00008 -0.00008 0.00015 0.00026 0.00036 0.00001 0.00012 0.00009 0.00016 -0.00014 -0.00006 -0.00019 -0.00002 -0.00030 -0.00013 -0.00004 0.00020 -0.00012 0.00013 0.00020 -0.00005 0.00003 -0.00022 3.46057 2.42123 2.84203 2.82085 2.82655 2.62565 2.66261 2.05336 2.93972 2.93168 2.93159 2.92653 2.87428 2.09946 2.09194 2.89714 2.08874 2.09971 2.87961 2.65006 2.76184 2.09723 2.09833 2.91351 2.08949 2.11172 2.91056 2.10990 2.08806 2.08947 2.09081 2.08624 2.09184 2.08958 2.09191 2.92245 2.09230 2.09145 2.92037 2.09127 2.09401 2.09712 2.09044 2.69660 2.69793 2.65428 2.66312 2.06455 2.67149 2.06730 2.67118 2.06979 2.06802 1.94803 1.94609 1.94527 2.27019 1.92577 2.07961 1.88108 1.93070 1.90126 1.93014 1.91668 1.90372 1.98113 1.88680 1.91440 1.90811 1.91154 1.85768 1.98233 1.94174 1.90852 1.87956 1.88370 1.86337 2.12961 2.03949 2.11114 1.98059 1.85614 1.95567 1.90897 1.88963 1.86922 2.10793 2.05416 2.12080 1.94227 1.88248 1.92024 1.92455 1.91562 1.87732 1.93874 1.91577 1.88265 1.91598 1.93748 1.87175 2.09259 2.12888 2.06168 1.92576 1.93270 1.95122 1.88361 1.88191 1.88641 1.93952 1.93084 1.94396 1.87990 1.88604 1.88114 1.94012 1.89928 1.90284 1.91450 1.93196 1.87364 1.93189 1.90501 1.90634 1.93286 1.91399 1.87264 1.92089 1.91048 1.92655 1.90707 1.93066 1.86732 2.08540 2.16828 2.02719 2.08204 2.05474 2.14630 2.12106 2.07668 2.08485 2.08459 2.08838 2.11016 2.10550 2.08165 2.09585 2.08137 2.09198 2.10981 -2.88380 -0.78434 1.25256 1.21112 -2.97261 -0.93570 3.08843 0.97533 -1.06764 -1.00603 -3.11913 1.12108 -3.07308 1.08792 -0.94605 1.02031 -1.10187 -3.13585 0.02687 -3.14071 3.03243 -0.13515 -2.56030 0.65746 0.72742 -2.33801 0.88444 -1.23549 3.02889 -1.22764 2.93562 0.91682 2.96319 0.84326 -1.17554 -0.94686 -3.07098 1.15824 1.16557 -0.95856 -3.01252 -3.01575 1.14331 -0.91065 3.12812 -1.07074 1.03391 1.04541 3.12974 -1.04880 -1.06418 1.02014 3.12479 1.06172 -3.13408 -1.04221 3.11811 -1.07768 1.01419 -1.04727 1.04012 3.13199 2.69933 -0.41528 -1.47589 1.69269 0.55330 -2.56131 -2.61809 0.53281 -0.45970 2.69121 1.54606 -1.58622 0.69083 -1.37844 2.87356 -2.53254 1.68137 -0.34981 -0.11202 3.00338 3.11465 -0.05313 0.08458 -3.06653 -3.13787 -0.00579 0.96922 -1.14105 3.10367 3.05750 0.94723 -1.09123 -1.16058 3.01234 0.97388 -0.99396 -3.12564 1.11509 1.12811 -1.00357 -3.04603 -3.08870 1.06280 -0.97966 -0.93965 1.15659 -3.07566 1.16165 -3.02530 -0.97436 -3.05714 -0.96090 1.09004 0.95081 -1.14749 3.08439 3.06610 0.96780 -1.08350 -1.15369 3.03120 0.97990 0.06963 -3.08769 3.14108 -0.01624 3.09631 -0.00815 0.02858 -3.07589 3.12198 -0.00809 -0.00412 -3.13418 -0.02096 3.14105 3.08333 -0.03784 0.01287 -3.13606 -3.14040 -0.00615 -0.00064 -3.13481 3.12036 -0.01381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000026 0.002470 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.491003e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 20 13 9 11 12 10 19 47 6 7 14 15 10 25 26 13 27 28 9 10 13 29 30 16 31 32 17 33 34 35 36 37 38 39 40 18 41 42 18 43 44 45 46 20 21 22 23 48 24 49 24 50 51 1.8313 1.2811 1.504 1.4928 1.4958 1.3894 1.4089 1.0869 1.5557 1.5514 1.5513 1.5486 1.521 1.111 1.107 1.5332 1.1053 1.1111 1.5238 1.4023 1.4617 1.1099 1.1104 1.5417 1.1057 1.1174 1.5402 1.1164 1.105 1.1057 1.1064 1.1041 1.107 1.1058 1.107 1.5465 1.1072 1.1068 1.5454 1.1067 1.1081 1.1097 1.1063 1.427 1.4278 1.4047 1.4093 1.0925 1.4138 1.094 1.4136 1.0953 1.0944 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 11 10 10 19 6 6 6 7 7 14 5 5 5 10 10 25 5 5 5 13 13 27 9 9 10 3 3 3 8 8 29 4 4 6 3 3 3 16 16 31 3 3 3 17 17 33 2 2 7 5 5 5 35 35 36 5 5 5 38 38 39 11 11 11 18 18 41 12 12 12 18 18 43 16 16 16 17 17 45 4 4 20 1 1 19 19 19 23 20 20 24 21 21 24 22 22 23 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 12 19 47 47 7 14 15 14 15 15 10 25 26 25 26 26 13 27 28 27 28 28 10 13 13 8 29 30 29 30 30 6 8 8 16 31 32 31 32 32 17 33 34 33 34 34 7 8 8 35 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 20 21 21 19 22 22 23 48 48 24 49 49 24 50 50 23 51 51 111.5992 111.4917 111.4643 130.0784 110.3124 119.1773 107.7849 110.6163 108.9299 110.578 109.8253 109.0806 113.5124 108.1159 109.6848 109.3293 109.521 106.425 113.5772 111.255 109.3464 107.6884 107.9456 106.7521 122.0246 116.8322 120.9747 113.4713 106.3541 112.0392 109.3868 108.2824 107.0886 120.7829 117.6924 121.5085 111.2775 107.8484 110.0159 110.2695 109.7688 107.5721 111.0762 109.7664 107.8614 109.7868 111.0086 107.246 119.921 121.9669 118.11 110.3461 110.739 111.8009 107.9234 107.8156 108.0765 111.1253 110.629 111.3849 107.7061 108.0621 107.7821 111.1686 108.8246 109.0127 109.6938 110.7012 107.3421 110.6887 109.1479 109.2246 110.7538 109.6652 107.2852 110.0579 109.4691 110.3846 109.2676 110.62 106.9798 119.4845 124.2367 116.1446 119.2885 117.7249 122.9806 121.5256 119.0002 119.4405 119.4365 119.6542 120.906 120.6452 119.2647 120.0799 119.2477 119.8721 120.8787 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 19 19 47 47 10 10 47 47 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 14 14 14 5 5 25 25 26 26 5 5 27 27 28 28 10 10 10 13 13 13 9 9 13 13 9 9 10 10 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 4 4 21 21 4 4 20 20 1 1 19 19 19 19 48 48 20 20 49 49 21 21 50 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 29 30 8 29 30 16 31 32 16 31 32 17 33 34 17 33 34 6 8 6 8 20 21 20 21 10 25 26 10 25 26 10 25 26 13 27 28 13 27 28 13 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 4 8 4 8 4 8 2 8 2 8 2 8 3 29 30 3 29 30 4 6 4 6 2 7 2 7 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 16 45 46 16 45 46 16 45 46 1 22 1 22 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 -165.2237 -44.9212 71.7696 69.4065 -170.2911 -53.6003 176.9834 55.921 -61.135 -57.6315 -178.694 64.2501 -176.095 62.3041 -54.2341 58.4603 -63.1406 -179.6787 1.5239 -179.919 173.7657 -7.6771 -146.7183 37.6602 41.6186 -134.0029 50.6696 -70.8056 173.5354 -70.3315 168.1933 52.5343 169.7838 48.3086 -67.3504 -54.254 -175.9537 66.3781 66.771 -54.9287 -172.5969 -172.796 65.5043 -52.1639 179.2293 -61.3396 59.2441 59.9002 179.3313 -60.0849 -60.9765 58.4546 179.0383 60.8239 -179.5831 -59.7244 178.6569 -61.7501 58.1087 -60.0073 59.5857 179.4445 154.7125 -23.7889 -84.4931 97.0054 31.7566 -146.7449 -149.9781 30.5393 -26.3124 154.205 88.6039 -90.8787 39.5848 -78.9846 164.6349 -145.0925 96.3381 -20.0425 -6.4499 172.0961 178.4184 -3.0355 4.8044 -175.7242 -179.8206 -0.3492 55.5208 -65.3974 177.8228 175.1545 54.2363 -62.5435 -66.5042 172.5776 55.7978 -56.9545 -179.1011 63.8864 64.6345 -57.5121 -174.5247 -176.9622 60.8913 -56.1213 -53.839 66.2712 -176.2255 66.5671 -173.3228 -55.8194 -175.1578 -55.0477 62.4557 54.4838 -65.7482 176.7312 175.6855 55.4535 -62.0672 -66.0952 173.6728 56.1521 4.0069 -176.9072 179.9752 -0.9389 177.3909 -0.4877 1.6365 -176.2421 178.8711 -0.4729 -0.2282 -179.5722 -1.1905 179.9701 176.679 -2.1604 0.7399 -179.6948 -179.9246 -0.3593 -0.048 -179.6089 178.782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.6797999999998 AuxInfo=1/0/N:14,15,18,24,23,16,17,22,21,11,12,6,7,9,8,20,19,10,13,5,1,4,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:51ClO1NNCCCC3CC3CCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s3s8;s4s6s8;s3;s3;s2s7s8;s5;s5;s11;s12;s16s17;s4;s1s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2097613 0.2073558 0.1271190 -9.96400 -9.95661 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0.04317 -0.00829 -0.05549 0.01331 -0.00321 -0.03731 -0.00747 0.03650 0.01117 -0.01682 0.01369 0.03844 -0.02278 0.03362 -0.02526 0.02292 0.01495 0.00899 -0.02101 -0.02487 0.01784 -0.01722 -0.09871 -0.01296 -0.00431 -0.00882 -0.05449 0.04727 -0.06734 0.05601 -0.00886 0.06554 0.03573 -0.01644 0.02182 -0.00296 0.02591 -0.02427 0.00241 0.04203 -0.00235 -0.00403 0.02035 -0.03447 -0.02418 -0.02479 -0.00253 0.00110 -0.00950 0.03825 0.00253 0.00735 -0.07423 0.03234 -0.06289 0.01720 -0.01245 0.07093 -0.01128 -0.00109 -0.00951 0.06522 -0.00567 -0.02716 -0.04840 -0.10290 -0.01687 -0.02479 -0.03225 0.00203 0.04687 0.03768 0.02671 -0.06417 0.01125 -0.02147 -0.01737 0.01632 0.01791 -0.02797 0.00740 -0.00290 0.00861 -0.08326 0.05539 0.09425 -0.12680 0.03341 0.02809 -0.07950 0.05602 0.03638 -0.04971 0.07248 0.08849 0.04329 -0.10282 -0.07906 0.02981 -0.11467 0.05150 0.12019 0.08191 -0.03566 0.38512 0.21962 0.79496 0.16092 0.12779 0.20859 0.05103 -0.03744 0.14759 -0.05247 0.03930 0.47847 -0.47633 -0.05666 -0.13450 0.13542 -0.20577 0.13879 0.26256 -0.07510 0.35857 -0.24312 -0.15065 0.17695 -0.52423 0.36689 -0.26209 0.26545 0.11948 0.08085 -0.01160 0.00150 0.00657 0.00807 0.00348 0.01964 -0.00228 -0.00017 0.01264 -0.00794 0.00283 -0.00048 -0.00102 -0.00112 0.00303 -0.00031 0.00004 -0.00030 -0.00022 -0.00032 -0.00023 0.00011 0.00037 -0.01360 -0.00017 0.00016 0.00100 0.00033 0.00088 0.00008 -0.00003 0.00072 0.00000 -0.00041 -0.00124 0.00020 0.00001 0.00222 -0.00042 0.00250 0.00125 0.00007 -0.00004 -0.00002 0.00016 0.00057 -0.00001 0.00003 0.00006 0.00007 0.00007 -0.00009 0.00018 0.00229 0.00048 0.00001 -0.00014 0.00115 -0.00567 -0.00219 0.00507 0.00619 -0.00168 -0.00143 -0.00438 0.00750 0.00003 -0.00375 0.00319 -0.00153 -0.00006 -0.00258 0.00425 0.00062 -0.00037 0.00089 0.00278 -0.00699 -0.00322 0.03654 0.05176 0.05281 -0.00970 0.03878 -0.01243 -0.00227 -0.05610 -0.04032 -0.04107 0.00733 0.00848 0.01145 0.02769 -0.01901 0.00909 -0.01402 0.00640 0.05133 0.15567 -0.04577 -0.01713 -0.03616 -0.00381 0.00210 0.02382 0.00356 0.00624 0.00586 -0.00028 0.01977 -0.00610 -0.05382 0.02481 0.02058 0.00870 -0.00012 0.00177 0.00325 -0.00096 -0.00018 0.00122 0.00200 -0.00397 0.00124 0.00960 -0.17550 -0.00188 -0.01915 0.03473 -0.01914 0.21865 0.22982 0.33182 -0.02247 0.11257 -0.32793 -0.25322 -0.61327 0.03625 -0.48729 -0.12707 0.04716 0.11925 0.27435 -0.03134 0.22406 0.24739 -0.17734 -0.07073 0.05856 0.10491 0.40800 -0.03850 0.16445 -0.18117 -0.18568 -0.23326 -0.49396 0.02237 -0.15277 0.13020 -0.29444 0.19275 0.05356 -0.24021 -0.57687 0.13036 -0.21140 0.43066 -0.18533 -0.17970 0.15052 0.02915 -0.20436 -0.01757 0.33637 -0.17382 -0.15400 -0.04236 0.69963 -0.30977 0.23847 -0.04701 -0.43054 0.31352 0.08312 0.46680 -0.39175 0.03574 -0.73279 -1.69983 1.28577 0.12555 -0.92799 -0.08070 0.86902 -0.69916 0.86227 -0.28544 0.84302 0.33489 0.04817 0.06332 -0.10626 0.40300 0.11587 -0.13908 -0.03158 -0.01139 -0.03679 0.14920 -0.66316 -0.24653 -0.12658 0.10994 -0.12341 0.16285 0.49107 -0.06868 -0.21307 -0.99539 0.36659 -0.66564 0.22135 -0.07456 1.58929 -0.77958 0.28655 -0.63835 0.26607 1.19328 -0.09872 -2.37206 -0.80976 0.09251 -0.05608 -1.31677 -0.40242 0.48925 0.28334 -0.03455 -0.79703 0.28262 -0.23928 -0.32725 0.06062 -0.04326 -0.22865 -0.15409 0.16896 0.02130 0.34550 -0.24969 -0.35336 0.66180 -0.41683 -0.35208 0.10554 0.21579 -0.33440 -0.19369 0.02328 0.09298 0.56659 0.64248 0.29487 -0.37856 0.40040 0.28858 -0.66463 0.03619 0.18936 -0.91436 -0.82112 -1.85728 -0.20429 -0.69607 -0.85709 0.08152 0.43838 -0.20493 0.27992 0.04492 -1.82183 1.85828 0.11835 0.55219 -0.33028 1.03384 -0.27534 -1.00364 0.12180 -1.24351 1.01849 0.44669 -0.64070 1.63763 -0.91631 0.81606 -0.82023 -0.70498 -0.37997 -0.05081 0.00860 -0.07238 0.02858 -0.14915 -0.06930 0.00458 0.00581 -0.12218 0.08386 -0.04140 0.00324 0.01236 0.01344 0.04923 0.00613 -0.02226 0.02498 0.00439 -0.00607 0.00162 -0.01738 0.00594 0.03676 0.00789 -0.01062 -0.04148 0.00287 -0.03337 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.0683 1.8002 -3.0420 4.6807 -151.3037 -151.3259 -148.1700 -11.1287 -0.1484 6.5786 -1.0372 -1.0593 2.0965 -11.1287 -0.1484 6.5786 71.1637 -27.6122 7.2519 37.7512 61.2629 -34.7677 25.2712 -5.8122 -1.8268 -28.9337 -5143.5454 -5373.5409 -1558.7588 175.9440 405.7863 113.6957 269.0676 407.4656 292.7456 -1811.6798 -1101.0014 -1196.1782 105.1853 200.8430 30.3199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6797999999998 AuxInfo=1/0/N:14,15,18,24,23,16,17,22,21,11,12,6,7,9,8,20,19,10,13,5,1,4,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:51ClO1NNCCCC3CC3CCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s3s8;s4s6s8;s3;s3;s2s7s8;s5;s5;s11;s12;s16s17;s4;s1s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2406202 0.1924793 0.1280036 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= 296 296 296 297 297 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 102059 LenC2= 18089 LenP2D= 55648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.24D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1421.19792812814 -1420.48092665837 0.717001469763 -1421.12223184985 -0.641305191471 -1419.04992066000 2.072311189845 -1421.63874262702 -2.588821967021 -1421.64801343123 -0.009270804205 -1421.72091454689 -0.072901115666 -1421.72253871610 -0.001624169205 -1421.72323620849 -0.000697492392 -1421.72335026799 -0.000114059505 -1421.72335622836 -0.000005960362 -1421.72376119196 -0.000404963600 -1421.72376877144 -0.000007579487 -1421.72376327454 0.000005496906 -1421.72377164793 -0.000008373389 -1421.72377216477 -0.000000516846 -1421.72377217909 -0.000000014320 -1421.72377217954 -0.000000000443 -1421.72377217952 0.000000000013 -1421.72377217956 -0.000000000040 -1421.72377218 20 1.416252325517e+03 -7.937675591732e+03 2.795579555789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 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. 1.20717717e+00 7.08240479e-01 -1.19680095e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011707796 0.019311613 0.043381680 -0.072705216 -0.012505588 0.038085714 -0.007855973 0.000009425 0.008658465 0.005308187 0.005196407 -0.000032257 0.001194268 -0.000490960 -0.007617378 0.004543772 -0.007882043 -0.003031391 0.003940427 -0.008897942 -0.002091047 -0.016651820 -0.006451124 0.009594318 0.001323201 0.009054433 0.001991733 0.009029599 0.013234690 -0.006778457 0.011331746 0.002506007 -0.002713008 0.011547889 -0.000441929 -0.003956265 0.061893979 0.007450516 -0.032412505 -0.001880708 0.002366276 0.004894419 0.000924967 -0.000997967 0.002141224 0.000395553 0.004635926 0.004310848 -0.000593003 -0.002478060 -0.005259475 -0.002107528 0.005193059 -0.003162785 -0.012583090 -0.004885330 0.008594189 0.006917374 -0.011758045 -0.029570454 -0.002364317 -0.003009860 -0.003874008 0.006049333 0.006054543 0.001219025 0.002635558 -0.005767265 -0.010521218 0.009452421 0.003511526 -0.005118142 -0.000171709 -0.002844943 0.000988352 -0.003121572 0.001702543 -0.000107929 -0.000425101 0.002895106 0.001279263 0.001139941 0.001830020 -0.003119500 -0.001777275 0.002844298 -0.002352862 0.003719584 0.000704787 -0.003566713 -0.001274236 -0.001786000 -0.001835118 -0.003563830 -0.003376091 -0.000558569 -0.002533222 0.000169555 0.004125049 -0.001399305 0.002321015 0.002624573 -0.001668077 -0.006657982 0.001870304 0.007870142 0.000982595 -0.001827824 -0.001952890 0.003436964 0.002119773 0.007844758 0.002113948 -0.000089196 -0.001596782 -0.005211453 0.003795049 -0.003751331 0.000772740 -0.007442409 0.000475459 -0.001702802 -0.000042476 -0.001237289 0.000695118 0.001517142 -0.001529715 -0.001237248 -0.000962934 0.000856240 -0.000351391 0.001399470 -0.001303895 -0.001596972 0.001335239 0.000027179 0.001147086 -0.000753703 -0.005549576 -0.011223188 -0.001525002 -0.001751953 -0.000377917 -0.000514493 0.000780397 0.001382602 0.001530914 0.000544251 -0.001182125 -0.002998448 0.003310986 0.001591429 -0.001621179 0.072705216 0.010938605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.74343533784 -1421.74347036878 -0.000035030940 -1421.74346865923 0.000001709550 -1421.74347083840 -0.000002179175 -1421.74347088294 -0.000000044541 -1421.74347092975 -0.000000046808 -1421.74347093583 -0.000000006079 -1421.74347093605 -0.000000000220 -1421.74347093603 0.000000000018 -1421.74347094 9 1.415408200752e+03 -7.948899961144e+03 2.801650278773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 402653184 MDV= 402465443 LenX= 402465443 LenY= 402373798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710376 -18.714883 -14.021284 -14.008763 -9.972114 -9.969330 -9.960469 -9.955424 -9.926636 -9.922584 -9.922096 -9.921544 -9.920214 -9.920186 -9.919800 -9.918980 -9.909936 -9.895468 -9.894482 -9.893873 -9.893501 -9.887819 -9.885576 -9.878653 -9.189293 -7.014942 -7.001487 -7.000987 -0.906813 -0.880123 -0.848159 -0.808428 -0.766640 -0.762580 -0.729566 -0.710173 -0.684152 -0.683344 -0.671385 -0.653903 -0.639132 -0.615826 -0.599565 -0.581135 -0.565767 -0.559878 -0.546016 -0.524775 -0.510102 -0.495326 -0.474644 -0.466880 -0.448059 -0.439356 -0.433614 -0.420585 -0.417885 -0.410893 -0.408309 -0.402103 -0.398677 -0.391352 -0.388939 -0.381723 -0.378155 -0.372712 -0.362313 -0.356134 -0.350114 -0.342244 -0.338884 -0.336928 -0.333738 -0.329369 -0.328039 -0.324766 -0.312996 -0.309116 -0.307649 -0.297352 -0.289168 -0.287378 -0.284295 -0.279036 -0.277315 -0.275109 -0.273116 -0.271730 -0.240165 -0.229221 -0.193278 -0.172557 -0.169042 -0.070031 -0.053367 -0.033246 -0.024328 0.028895 0.067637 0.078081 0.086281 0.089890 0.092853 0.095673 0.101546 0.107395 0.108937 0.114163 0.116560 0.119940 0.123216 0.127370 0.130952 0.134258 0.138706 0.140376 0.143120 0.152018 0.153611 0.158543 0.159605 0.163176 0.169417 0.171750 0.177406 0.179317 0.183065 0.187618 0.193435 0.194852 0.198119 0.202068 0.207903 0.211064 0.213687 0.217001 0.221589 0.225504 0.229451 0.235596 0.238829 0.244632 0.248179 0.250188 0.257184 0.262037 0.269200 0.272792 0.278437 0.282999 0.291405 0.294283 0.298363 0.304335 0.315484 0.318448 0.328986 0.333168 0.337388 0.341050 0.341841 0.347994 0.354606 0.357175 0.358798 0.364999 0.366513 0.370479 0.373847 0.383252 0.388088 0.389287 0.395230 0.400301 0.403658 0.415362 0.418592 0.421760 0.429723 0.433918 0.437635 0.445934 0.454081 0.460919 0.468437 0.474112 0.476600 0.493293 0.494931 0.503988 0.507767 0.520672 0.524522 0.531928 0.540937 0.551898 0.553105 0.565825 0.568049 0.573605 0.589769 0.597412 0.609332 0.619181 0.622356 0.637375 0.642913 0.660306 0.678652 0.703988 0.717965 0.726233 0.745861 0.754955 0.774681 0.789530 0.822842 0.827311 0.839716 0.855778 0.862611 0.871952 0.895279 0.903679 0.912850 0.918115 0.926777 0.943655 0.949531 0.959704 0.966384 0.969832 0.974506 0.985044 0.996470 1.008835 1.019469 1.034252 1.041750 1.055446 1.068337 1.083838 1.097712 1.104350 1.111719 1.119083 1.127315 1.138188 1.150968 1.165185 1.168269 1.172278 1.180512 1.193662 1.194278 1.202525 1.205117 1.217000 1.242870 1.250941 1.263372 1.284714 1.310468 1.332312 1.348857 1.389656 1.418178 1.428729 1.446691 1.462486 1.530318 1.569535 1.593142 1.732957 5.889998 5.908683 5.958525 8.836405 22.282290 22.417415 22.493962 22.521527 22.558392 22.568498 22.586353 22.597156 22.621072 22.636081 22.647135 22.651642 22.654654 22.668536 22.670178 22.676475 22.693207 22.698828 22.763567 22.779966 31.550268 31.576169 41.593950 217.741257 137.016887 29.117537 22.043623 22.049009 15.955435 15.956430 15.955570 15.955853 15.954842 15.958203 15.954535 15.955669 15.957965 15.956107 15.960348 15.956814 15.955340 15.957714 15.958500 15.957396 15.952896 15.955018 15.956256 15.956274 21.398284 20.479394 20.497356 20.497669 2.560971 1.816439 1.731344 1.975503 2.164784 1.504030 1.424474 1.578316 1.475609 1.749399 1.859445 1.539799 1.453125 1.328146 1.539288 1.542089 1.409650 1.546768 1.539884 1.539799 1.314116 1.328303 1.391828 1.325155 1.266354 1.422845 1.267771 1.224335 1.193683 1.102041 1.183090 1.256744 1.155212 1.447061 1.151604 1.138603 1.106126 1.218074 1.199331 1.253322 1.231639 1.477521 1.426904 1.324839 1.330127 1.319688 1.399219 1.412287 1.305259 1.357628 1.176152 1.687758 1.458646 1.386327 1.277413 1.417664 1.385872 2.003374 1.530913 1.682323 1.275913 1.597001 1.810015 1.674723 2.303511 1.705215 1.476946 1.777390 2.631376 1.687023 1.112750 1.531293 1.242966 1.377349 1.265269 1.301034 1.212576 1.198549 1.285025 1.184116 1.207595 1.177475 1.254987 1.091658 1.259997 1.074809 1.397956 1.170616 1.363956 1.291354 1.346643 1.119453 1.434274 1.193961 1.544654 1.262165 1.363504 1.349201 1.288715 1.419392 1.307663 1.310767 1.376025 1.333585 1.158241 1.371963 1.272983 1.471823 1.658832 1.424998 1.398734 1.384416 1.446627 1.771726 1.435680 1.769570 1.568017 1.464212 1.433653 1.430043 1.392746 1.321749 1.617861 1.676417 1.617196 1.527202 1.618927 1.809327 1.548065 1.698264 1.686235 1.891802 1.764967 1.645599 1.562900 1.628126 1.612193 1.623064 1.623525 1.927922 1.820125 1.792636 2.089337 1.954970 1.769452 1.883949 2.145486 1.783214 2.370171 2.533634 2.295602 2.042172 2.269542 2.073300 2.064515 1.944895 2.087292 2.323304 1.991038 2.257122 2.064252 2.062042 1.853870 2.181324 2.480769 2.117607 2.063523 2.208382 2.411340 2.611492 2.283976 2.093971 2.199297 2.179066 2.857149 2.033842 2.220583 2.137240 2.092285 2.116141 3.009953 2.795535 2.412637 2.299401 2.446880 2.326741 2.378208 2.376672 2.618065 2.647678 3.035337 2.791206 2.637299 2.646828 2.735605 2.615901 2.780593 2.939552 2.886660 3.001520 2.739495 2.958773 2.946864 2.994217 2.914139 3.003112 3.048531 2.863303 3.041034 3.095680 2.906672 2.910082 2.784926 2.745812 2.704970 2.688336 2.731130 2.663838 2.641241 2.631716 2.861738 2.846975 2.856496 2.852214 2.726916 2.747710 2.836603 2.854206 2.953643 2.850461 2.868454 2.766633 2.844317 2.914213 2.972597 3.006865 2.835263 2.978976 2.836170 2.882481 2.901188 2.948840 3.156736 4.090141 4.069264 5.153204 16.518161 16.565187 16.513966 34.877015 57.408352 57.414706 57.412540 57.407466 57.407574 57.407246 57.411259 57.399594 57.410836 57.394235 57.401321 57.398906 57.398783 57.392259 57.388034 57.380409 57.389999 57.381050 57.382312 57.393549 80.071631 80.070280 105.842984 561.963171 1.415408200752D+03 PT13707S 2017-10-11T19:39:07.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97442 1.00959 1.08873 0.91982 1.80208 1.79972 1.78722 0.22709 0.22741 0.22811 0.91793 0.88696 0.73114 0.92565 0.88340 0.61493 1.13241 0.85926 0.96856 0.83988 1.06805 1.32950 1.01750 0.24045 0.42343 0.32793 1.15951 0.83076 0.83299 0.79567 1.11763 0.92715 0.93092 0.33952 0.11454 0.09331 1.15909 0.83110 0.81309 0.79231 1.01658 0.98743 1.11893 0.20829 0.17235 0.39158 1.17436 0.81400 0.72395 0.48773 0.86403 0.84855 0.86200 -0.00891 -0.00800 -0.06229 1.17424 0.81403 0.72059 0.67618 0.90961 0.87338 0.90417 0.21665 0.09072 0.16568 1.17426 0.81403 0.72346 0.66051 0.87032 0.89775 0.92029 0.04927 0.19372 0.24532 1.17420 0.81385 0.73161 0.44310 0.88526 0.89754 0.86683 0.00101 -0.01132 0.19021 1.17429 0.81409 0.72381 0.69220 0.94497 0.83030 0.87036 0.24749 0.08805 0.13253 1.17443 0.81370 0.76341 0.35900 0.89956 0.83331 0.81453 -0.02622 -0.07599 0.11411 1.17435 0.81419 0.73150 0.62617 0.91455 0.83188 0.87755 0.21073 0.04819 0.12853 1.17434 0.81419 0.73038 0.63272 0.88869 0.90965 0.82935 0.17064 0.11752 0.07867 1.17451 0.81372 0.78603 0.34148 0.83887 0.93475 0.73904 0.10074 0.12447 0.14665 1.17421 0.81424 0.72372 0.70539 0.91746 0.93132 0.87697 0.21812 0.23988 0.14943 1.17424 0.81421 0.72591 0.70767 0.91375 0.89751 0.90858 0.21799 0.19370 0.21477 1.17428 0.81422 0.72342 0.62146 0.90838 0.88116 0.87622 0.16687 0.13423 0.10034 1.17427 0.81422 0.72361 0.62140 0.91541 0.86209 0.88911 0.18438 0.07014 0.15283 1.17428 0.81428 0.72433 0.60655 0.89364 0.89263 0.87803 0.15876 0.14956 0.10814 1.17433 0.81403 0.76067 0.28553 0.82675 0.87036 0.89433 -0.04976 -0.01062 -0.09759 1.17433 0.81385 0.74351 0.69837 0.92117 0.88817 0.80124 0.17668 0.16610 0.03243 1.17434 0.81402 0.75469 0.50971 0.89924 0.86260 0.87533 0.13583 0.20061 0.09112 1.17436 0.81405 0.75413 0.50393 0.87351 0.86067 0.89528 0.08667 0.19047 0.05871 1.17437 0.81412 0.75448 0.51984 0.87531 0.84064 0.90920 0.06266 0.12515 0.16902 1.17437 0.81416 0.75448 0.52200 0.89628 0.84211 0.88735 0.16639 0.12114 0.05987 0.51138 0.27332 0.50878 0.24215 0.50821 0.25290 0.50981 0.25958 0.51084 0.26706 0.50358 0.22926 0.51536 0.27209 0.51370 0.29711 0.51300 0.28698 0.51407 0.26454 0.51475 0.26382 0.51596 0.27139 0.51349 0.24483 0.51551 0.26657 0.51446 0.25785 0.51628 0.27054 0.51237 0.28582 0.51492 0.28881 0.51483 0.28825 0.51254 0.28556 0.51421 0.28972 0.51634 0.26940 0.46036 0.17620 0.51776 0.23247 0.51347 0.23216 0.51768 0.24716 0.51764 0.24405 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 Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.007932 -0.206987 -0.142021 -0.490737 0.304586 -0.545243 -0.548929 0.007707 -0.518097 0.330153 -0.357640 -0.346145 -0.000260 -0.750745 -0.768317 -0.400563 -0.407467 -0.400201 0.531952 -0.415842 -0.317498 -0.211788 -0.244798 -0.238149 0.215296 0.249073 0.238892 0.230602 0.222100 0.267158 0.212549 0.189191 0.200028 0.221390 0.221433 0.212645 0.241676 0.217920 0.227690 0.213179 0.201806 0.196276 0.196913 0.201907 0.196074 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-0.03459 0.00347 -0.02896 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97471 1.01003 1.08825 0.92926 1.80020 1.79899 1.78826 0.22750 0.22774 0.22865 0.89015 0.87398 0.73645 0.92112 0.89408 0.70074 1.13252 0.85919 0.97175 0.86706 1.03599 1.32698 1.00551 0.27295 0.44487 0.34015 1.15944 0.83084 0.82281 0.79651 1.14068 0.92095 0.93792 0.37703 0.11257 0.10392 1.15912 0.83102 0.81489 0.80731 1.01764 0.99605 1.10337 0.22154 0.14375 0.39146 1.17439 0.81401 0.72332 0.50019 0.85720 0.84536 0.85683 -0.00314 -0.01026 -0.05162 1.17425 0.81404 0.72111 0.67612 0.90811 0.87190 0.90125 0.21545 0.09009 0.16922 1.17428 0.81405 0.72301 0.66757 0.86280 0.89453 0.91952 0.04714 0.19361 0.24163 1.17424 0.81390 0.73137 0.45902 0.87703 0.89167 0.86135 0.00129 -0.02122 0.20284 1.17430 0.81408 0.72552 0.68120 0.95559 0.81296 0.87438 0.24778 0.06865 0.13158 1.17447 0.81373 0.76242 0.37277 0.88890 0.83537 0.80448 -0.01065 -0.10198 0.12136 1.17435 0.81419 0.73201 0.62492 0.92464 0.82146 0.87824 0.20818 0.03920 0.13303 1.17433 0.81419 0.73033 0.62821 0.88304 0.92036 0.82449 0.16643 0.11813 0.08496 1.17459 0.81377 0.78207 0.38259 0.81595 0.92419 0.73248 0.10036 0.12637 0.14648 1.17425 0.81426 0.72264 0.71413 0.90943 0.92573 0.87101 0.21190 0.23597 0.15034 1.17427 0.81423 0.72438 0.71597 0.90639 0.89144 0.90295 0.21235 0.18968 0.21398 1.17428 0.81421 0.72205 0.63401 0.91342 0.87677 0.87274 0.17607 0.12488 0.09852 1.17428 0.81423 0.72313 0.62855 0.91903 0.85451 0.88857 0.19454 0.05816 0.14853 1.17430 0.81428 0.72353 0.61725 0.89401 0.88868 0.87182 0.15994 0.14716 0.10394 1.17435 0.81408 0.76178 0.30687 0.82779 0.87673 0.87782 0.03285 -0.11041 -0.04187 1.17448 0.81384 0.74028 0.74373 0.88345 0.88242 0.76971 0.16964 0.11017 0.06894 1.17436 0.81406 0.75334 0.52539 0.87273 0.89632 0.85383 0.12675 0.19535 0.09882 1.17439 0.81408 0.75524 0.51484 0.84655 0.89734 0.87137 0.08924 0.17203 0.07750 1.17441 0.81414 0.75452 0.53018 0.85253 0.87041 0.88475 0.11978 0.06640 0.17385 1.17440 0.81419 0.75363 0.53326 0.87120 0.87321 0.86513 0.18868 0.07660 0.09569 0.51033 0.27486 0.51060 0.23802 0.50904 0.25101 0.50859 0.26593 0.51142 0.25796 0.50605 0.22512 0.51610 0.26287 0.51185 0.29356 0.51140 0.28625 0.51581 0.25254 0.51075 0.27287 0.51126 0.28275 0.51068 0.24984 0.51064 0.27591 0.51054 0.26488 0.51133 0.28152 0.51146 0.27458 0.51345 0.28819 0.51338 0.28571 0.51217 0.28267 0.51292 0.29544 0.51521 0.26814 0.43906 0.15880 0.51699 0.23275 0.51146 0.23357 0.51523 0.25360 0.51461 0.24888 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 Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.057938 -0.256968 -0.202664 -0.486156 0.293723 -0.541553 -0.538134 0.008522 -0.486038 0.339114 -0.350201 -0.344485 0.001155 -0.729656 -0.745622 -0.406943 -0.403531 -0.394908 0.480009 -0.356651 -0.310946 -0.212582 -0.240973 -0.245978 0.214807 0.251383 0.239944 0.225482 0.230618 0.268836 0.221025 0.194585 0.202347 0.231645 0.216373 0.205996 0.239475 0.213456 0.224573 0.207141 0.213963 0.198358 0.200911 0.205153 0.191643 0.216643 0.402145 0.250257 0.254971 0.231165 0.236508 0.00000 1.06603341e+00 9.02640892e-01 -1.37442307e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7096 2.2943 -3.4934 4.9809 -152.9724 -151.3117 -149.7088 -14.4354 0.5262 7.2214 -1.6414 0.0192 1.6222 -14.4354 0.5262 7.2214 94.4248 -23.1559 13.7174 60.3475 65.1567 -37.8606 39.5061 -3.8179 -9.6939 -36.4391 -4434.1073 -5994.1694 -1583.7725 75.9456 461.0492 65.5014 354.2462 447.7795 385.1133 -1789.4924 -968.7027 -1309.3128 140.8311 211.7155 6.6428 0 -1421.7434709 9.739E-9 5.658E-5 -1.2203779,0.0142976,1.2060802,-10.7323614,0.3911837,5.3689261 C01 [X(C20H27Cl1N2O1)] 1.0660334 0.9026409 -1.3744231 @ -0.000009240 0.000005989 0.000003111 -0.000176684 -0.000100046 0.000057704 -0.000012773 -0.000037078 0.000073667 -0.000170391 0.000033603 0.000183217 -0.000041980 0.000039812 0.000024578 0.000046510 -0.000003413 -0.000020884 -0.000059626 -0.000030615 0.000007556 -0.000135652 -0.000119044 0.000067024 0.000015822 0.000106229 -0.000021589 -0.000021079 0.000008099 -0.000074306 0.000069873 -0.000060585 -0.000082063 0.000092013 0.000013651 0.000015459 0.000355257 0.000160519 -0.000132797 0.000026600 0.000016891 0.000073017 0.000027173 -0.000068659 -0.000006098 -0.000013679 0.000060720 0.000043851 0.000009532 -0.000011389 -0.000045405 -0.000018914 0.000031155 -0.000025972 0.000040743 0.000034819 -0.000075232 0.000058691 -0.000000895 -0.000024224 0.000033765 0.000048175 0.000024812 -0.000035059 -0.000042183 0.000001901 0.000027972 0.000016033 0.000014013 -0.000065944 -0.000033776 0.000016313 -0.000016292 -0.000012395 0.000020346 -0.000002316 -0.000003179 0.000010650 0.000013376 0.000013612 -0.000003350 -0.000005411 0.000022557 0.000002394 -0.000008362 -0.000009627 -0.000034706 -0.000000216 -0.000035322 -0.000006778 -0.000034287 0.000006404 -0.000003504 -0.000043509 0.000013924 0.000017831 -0.000038699 -0.000003232 -0.000004032 -0.000012153 0.000010705 0.000001910 0.000005311 0.000017371 -0.000030008 -0.000025387 -0.000011892 -0.000001510 0.000007853 -0.000027052 -0.000034947 -0.000015474 -0.000001211 0.000000699 0.000001500 0.000038923 -0.000021027 0.000015239 0.000007563 0.000031952 -0.000000609 -0.000012409 -0.000006458 -0.000010113 -0.000013326 -0.000036039 -0.000006394 0.000010137 0.000008728 -0.000003932 0.000001903 0.000010533 0.000000424 -0.000011137 0.000007322 0.000012130 -0.000025806 0.000011397 0.000143438 -0.000074021 -0.000126114 -0.000016926 0.000011543 0.000025150 0.000000481 -0.000002657 0.000002356 -0.000000728 0.000013740 0.000028670 -0.000001873 0.000006873 0.000030884 319.6797999999998 AuxInfo=1/0/N:14,15,18,24,23,16,17,22,21,11,12,6,7,9,8,20,19,10,13,5,1,4,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:51ClO1NNCCCC3CC3CCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s3s8;s4s6s8;s3;s3;s2s7s8;s5;s5;s11;s12;s16s17;s4;s1s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000187754 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6797999999998 0 1 AuxInfo=1/0/N:14,15,18,24,23,16,17,22,21,11,12,6,7,9,8,20,19,10,13,5,1,4,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:51ClO1NNCCCC3CC3CCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s3s8;s4s6s8;s3;s3;s2s7s8;s5;s5;s11;s12;s16s17;s4;s1s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18476.inp" -scrdir="/scratch/" chk=000187754-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 000187754 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 35 16 14 14 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 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 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 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 (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| 0.000668 0.000108 0.062692 0.024084 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.351195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2310.0980515031 302 696 302 93 93 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 51 51 51 1.00e+00 60 F C20H27ClN2O 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 0 319.6797999999998 AuxInfo=1/0/N:14,15,18,24,23,16,17,22,21,11,12,6,7,9,8,20,19,10,13,5,1,4,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:51ClO1NNCCCC3CC3CCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s3s8;s4s6s8;s3;s3;s2s7s8;s5;s5;s11;s12;s16s17;s4;s1s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s4;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2406202 0.1924793 0.1280036 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= 20503 NPrTT= 102059 LenC2= 18089 LenP2D= 55648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.24D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 297 297 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1421.24358399910 -1420.47423077692 0.769353222185 -1421.12242153358 -0.648190756662 -1421.48638358792 -0.363962054340 -1421.66689170016 -0.180508112238 -1421.72721249568 -0.060320795520 -1421.74065078808 -0.013438292399 -1421.74279386850 -0.002143080423 -1421.74311284779 -0.000318979289 -1421.74316415224 -0.000051304445 -1421.74318434985 -0.000020197609 -1421.74343954189 -0.000255192046 -1421.74344540548 -0.000005863588 -1421.74343819493 0.000007210548 -1421.74344791701 -0.000009722079 -1421.74344856216 -0.000000645155 -1421.74344857276 -0.000000010599 -1421.74344857359 -0.000000000824 -1421.74344857370 -0.000000000113 -1421.74344857373 -0.000000000033 -1421.74344857 20 1.415408372204e+03 -7.948899985769e+03 2.801650113488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523280 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= 790000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.83D+02 1.56D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.24D+02 2.18D+00. 153 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.76D-01 6.10D-02. 153 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.37D-04 8.06D-04. 83 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.76D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.73D-12 9.59D-08. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.61D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 700 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.064 -43.051 304.754 -15.740 -28.071 187.780 456.669 -156.552 636.177 -45.872 -84.663 349.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10220.200S 2017-10-11T20:22:04.000+02:00 -100.71040 -18.71489 -14.02129 -14.00877 -9.97211 -9.96932 -9.96047 -9.95542 -9.92663 -9.92258 -9.92208 -9.92153 -9.92022 -9.92018 -9.91979 -9.91899 -9.90992 -9.89547 -9.89447 -9.89387 -9.89350 -9.88782 -9.88557 -9.87866 -9.18931 -7.01496 -7.00151 -7.00101 -0.90682 -0.88012 -0.84816 -0.80843 -0.76664 -0.76257 -0.72956 -0.71017 -0.68415 -0.68334 -0.67139 -0.65390 -0.63913 -0.61583 -0.59957 -0.58113 -0.56577 -0.55987 -0.54602 -0.52477 -0.51010 -0.49532 -0.47464 -0.46688 -0.44806 -0.43936 -0.43361 -0.42059 -0.41788 -0.41089 -0.40831 -0.40210 -0.39868 -0.39135 -0.38894 -0.38172 -0.37816 -0.37271 -0.36231 -0.35613 -0.35012 -0.34224 -0.33889 -0.33693 -0.33374 -0.32937 -0.32804 -0.32477 -0.31300 -0.30912 -0.30765 -0.29736 -0.28917 -0.28738 -0.28429 -0.27904 -0.27732 -0.27512 -0.27312 -0.27173 -0.24016 -0.22922 -0.19328 -0.17256 -0.16905 -0.07004 -0.05336 -0.03325 -0.02432 0.02889 0.06764 0.07807 0.08628 0.08988 0.09285 0.09567 0.10154 0.10741 0.10893 0.11416 0.11656 0.11993 0.12321 0.12737 0.13095 0.13426 0.13870 0.14037 0.14313 0.15202 0.15362 0.15853 0.15961 0.16317 0.16941 0.17175 0.17741 0.17931 0.18305 0.18761 0.19343 0.19485 0.19811 0.20207 0.20790 0.21105 0.21368 0.21699 0.22159 0.22550 0.22945 0.23559 0.23883 0.24464 0.24819 0.25019 0.25716 0.26204 0.26920 0.27280 0.27843 0.28300 0.29139 0.29428 0.29836 0.30432 0.31546 0.31844 0.32897 0.33317 0.33738 0.34105 0.34184 0.34800 0.35459 0.35719 0.35880 0.36501 0.36654 0.37047 0.37386 0.38326 0.38811 0.38932 0.39526 0.40032 0.40367 0.41536 0.41862 0.42177 0.42972 0.43392 0.43763 0.44594 0.45408 0.46094 0.46844 0.47412 0.47660 0.49327 0.49494 0.50398 0.50774 0.52068 0.52451 0.53191 0.54092 0.55189 0.55309 0.56581 0.56804 0.57359 0.58978 0.59741 0.60932 0.61918 0.62236 0.63739 0.64290 0.66027 0.67866 0.70398 0.71796 0.72622 0.74585 0.75495 0.77466 0.78955 0.82286 0.82730 0.83972 0.85577 0.86261 0.87194 0.89528 0.90368 0.91288 0.91812 0.92678 0.94366 0.94952 0.95971 0.96639 0.96985 0.97451 0.98505 0.99648 1.00880 1.01947 1.03425 1.04176 1.05545 1.06833 1.08384 1.09772 1.10436 1.11172 1.11909 1.12731 1.13819 1.15097 1.16518 1.16827 1.17227 1.18051 1.19365 1.19427 1.20252 1.20511 1.21700 1.24286 1.25094 1.26337 1.28470 1.31045 1.33232 1.34886 1.38963 1.41818 1.42872 1.44669 1.46248 1.53035 1.56953 1.59313 1.73295 5.89000 5.90867 5.95852 8.83640 22.28230 22.41742 22.49396 22.52153 22.55840 22.56850 22.58635 22.59716 22.62107 22.63609 22.64714 22.65164 22.65466 22.66853 22.67018 22.67648 22.69321 22.69883 22.76357 22.77997 31.55026 31.57616 41.59394 217.74124 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 Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.057842 -0.256961 -0.202689 -0.485943 0.293724 -0.541152 -0.538199 0.008584 -0.486365 0.339141 -0.350278 -0.344366 0.001079 -0.729833 -0.745655 -0.406761 -0.403604 -0.394818 0.479900 -0.356819 -0.310986 -0.212467 -0.240985 -0.246033 0.214697 0.251292 0.239949 0.225474 0.230677 0.268894 0.221048 0.194614 0.202330 0.231596 0.216401 0.206047 0.239512 0.213474 0.224578 0.207144 0.213904 0.198315 0.200940 0.205174 0.191598 0.216604 0.402146 0.250268 0.254948 0.231177 0.236527 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 Cl O N N C C C C C C C C C C C C C C C C C C C C -0.057842 -0.256961 -0.202689 -0.083797 0.293724 -0.075164 -0.072775 0.008584 0.013206 0.339141 0.065385 0.089560 0.001079 -0.067874 -0.100459 0.005459 0.002509 0.013385 0.479900 -0.356819 -0.060718 0.042480 -0.009808 -0.009506 0.00000 -9.81874027e-01 1.46161578e+00 -8.59385700e-01 2.76064059e+02 -4.30506109e+01 3.04753908e+02 -1.57396346e+01 -2.80710430e+01 1.87779716e+02 -4.1186 -2.9540 -0.0023 -0.0022 -0.0004 10.1945 31.0249 39.6116 44.3272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4066 39.4323 44.2718 57.9916 64.6125 82.6970 93.8796 108.7930 132.0527 143.7176 160.4514 197.2655 198.0447 212.5334 227.6914 238.8627 253.4817 265.9562 279.7104 294.3874 311.4845 316.7653 339.3764 353.9451 387.1936 389.3529 413.7064 424.1640 440.3613 444.1301 451.9378 479.2996 495.6231 525.0416 536.5494 551.6722 590.3180 592.4841 616.8750 647.7511 666.8777 716.6263 749.4101 757.0151 767.8493 800.9024 804.0362 816.3112 847.1264 853.0524 856.0398 893.3529 897.2454 926.9770 928.7626 932.9792 936.4535 952.7552 961.5905 969.6963 972.8340 985.2158 1009.4622 1013.3064 1030.3937 1039.3752 1046.1139 1062.9446 1079.5397 1104.1562 1108.0851 1120.0478 1124.1346 1126.8254 1145.6312 1155.2037 1160.4760 1171.9503 1177.8991 1192.1711 1225.4135 1247.9418 1260.5770 1264.4759 1271.4052 1274.7531 1281.6399 1295.7446 1301.8482 1316.2856 1326.1491 1333.2110 1342.2217 1352.9988 1357.9318 1360.3173 1367.8046 1376.7240 1379.7022 1395.1967 1404.7932 1431.1584 1436.7022 1444.9535 1456.9762 1459.9569 1463.5113 1463.7871 1468.2610 1470.5773 1471.3694 1474.8192 1480.8123 1481.0703 1488.4254 1522.3708 1542.4259 1563.7164 1601.8305 1653.5230 2526.1086 2888.6211 2902.7405 2947.5055 2949.9407 2960.2656 2963.7327 2970.8822 2976.7726 2982.7695 2988.7593 2999.6654 3022.5247 3031.4794 3036.4876 3041.6767 3045.7346 3050.9502 3055.6819 3057.1210 3065.6477 3070.5932 3081.5426 3138.1742 3155.4972 3172.4852 3181.5031 5.1647 5.4908 4.3789 5.3131 3.2352 4.4296 3.5953 3.6344 4.8102 3.8355 3.3992 2.4212 1.4110 3.0857 2.2471 1.5493 2.9445 1.6117 3.2498 3.7257 2.9032 2.1978 2.8053 3.2016 2.5010 4.9942 2.5348 2.7830 3.0870 3.1091 2.9631 4.3406 3.6618 3.3084 3.0505 3.0818 3.5758 5.1344 3.2433 4.9495 5.7847 4.0275 1.4458 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