Gaussian 09 GINC-KIMIK2070 CBGUSER 000232406 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.6764999999998 0 1 AuxInfo=1/0/N:24,19,15,18,14,12,13,20,11,17,8,21,23,16,22,6,4,7,10,9,5,1,3,2/CRV:4.3,12.3,13.3,14.3,15.3,23.1/rA:53ClOO1CCCCCCCCCCCCC3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s2s5;s7s8;s4;s10s12;s6;s5;s9;s9;s14s16;s9;s17;s16;s1s20s21;s2s3;s23;s4;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7762.inp" -scrdir="/scratch/" chk=000232406.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 000232406 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 35 16 16 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 15.9949146 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 23 24 24 24 22 10 23 23 5 6 12 25 8 10 15 7 14 26 9 11 27 11 28 29 16 17 19 13 30 31 32 13 33 34 35 36 18 37 38 39 40 41 18 21 20 42 43 44 45 46 47 22 48 49 22 50 24 51 52 53 1.7383 1.4658 1.3738 1.2093 1.5625 1.5334 1.5392 1.1219 1.5357 1.559 1.5336 1.556 1.5405 1.1167 1.5643 1.5453 1.1185 1.5373 1.1059 1.1086 1.5294 1.5536 1.5392 1.544 1.1063 1.1084 1.1072 1.5463 1.1003 1.1028 1.1061 1.1011 1.4945 1.1091 1.1119 1.0951 1.0957 1.0961 1.3429 1.4711 1.5359 1.1082 1.1059 1.0905 1.0945 1.0959 1.0967 1.4898 1.1108 1.1122 1.3379 1.091 1.4906 1.1011 1.1009 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 A112 10 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 11 5 5 5 11 11 28 7 7 7 16 16 17 2 2 2 5 5 13 7 7 7 8 8 31 4 4 4 13 13 33 10 10 10 12 12 35 6 6 6 18 18 37 5 5 5 39 39 40 9 9 18 9 9 9 20 20 42 14 14 16 9 9 9 45 45 46 17 17 17 22 22 48 16 16 22 1 1 20 2 2 3 23 23 23 51 51 52 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 6 12 25 12 25 25 8 10 15 10 15 15 7 14 26 14 26 26 9 11 27 11 27 27 11 28 29 28 29 29 16 17 19 17 19 19 5 13 30 13 30 30 8 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 18 21 21 20 42 43 42 43 43 16 44 44 45 46 47 46 47 47 22 48 49 48 49 49 22 50 50 20 21 21 3 24 24 51 52 53 52 53 53 118.3618 110.9137 104.0192 107.896 119.3748 107.1449 106.984 107.0952 100.0546 113.8506 115.2798 110.8386 109.4029 108.2947 110.7987 109.9302 110.2059 108.9699 108.6212 109.8856 112.6889 107.2704 111.7322 107.4273 107.5696 109.9467 110.6283 110.4346 110.3099 110.4955 104.9331 109.6634 108.5164 111.4978 108.9809 107.6072 110.5426 112.3329 103.9766 107.4557 106.0696 112.8758 113.8706 114.0741 109.7748 109.1785 108.9203 108.8477 105.7065 104.1585 111.9908 111.3812 111.727 111.1274 106.5645 106.6549 109.9555 110.9719 111.3893 111.6031 106.3204 113.2746 109.3207 110.2296 109.9308 108.329 105.4606 110.9067 111.6675 111.4499 107.7367 107.1325 107.7404 123.0918 116.6265 120.2718 113.2879 108.8751 109.8811 109.0627 109.2813 106.204 124.2571 114.3978 121.3262 111.7111 111.3429 110.9917 107.7101 107.8034 107.0724 110.8548 109.7217 110.527 110.8997 109.2632 105.444 121.1645 116.9149 121.9195 114.0585 120.0624 125.8705 122.3578 109.0323 128.6091 111.4476 111.4607 110.8982 106.5445 108.1007 108.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 23 23 23 10 10 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 5 5 5 28 28 28 29 29 29 7 7 17 17 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 17 17 17 2 2 2 5 5 5 30 30 30 4 4 4 33 33 33 34 34 34 6 6 37 37 38 38 9 9 21 21 9 9 18 18 9 9 9 42 42 42 43 43 43 17 17 48 48 49 49 16 16 50 50 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 10 10 10 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 5 13 30 3 24 8 10 15 8 10 15 8 10 15 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 11 28 29 11 28 29 11 28 29 2 13 30 2 13 30 2 13 30 39 40 41 39 40 41 39 40 41 9 11 27 9 11 27 9 11 27 18 37 38 18 37 38 18 37 38 16 17 19 16 17 19 16 17 19 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 18 21 18 21 18 21 20 42 43 20 42 43 20 42 43 45 46 47 45 46 47 45 46 47 12 35 36 12 35 36 12 35 36 10 35 36 10 35 36 10 35 36 16 44 16 44 16 44 14 44 14 44 22 50 22 50 22 48 49 22 48 49 22 48 49 1 21 1 21 1 21 1 20 1 20 51 52 53 51 52 53 -81.5543 164.2015 43.1764 -0.3826 179.9157 -66.2372 173.2136 56.6441 164.2203 43.6711 -72.8983 50.8291 -69.7201 173.7105 61.0745 -177.9467 -57.8769 -178.0819 -57.1031 62.9667 -56.4513 64.5275 -175.4027 -36.1533 -157.0581 83.713 -160.3993 78.6958 -40.533 77.89 -43.0148 -162.2436 59.7892 -62.2946 -178.0221 170.1082 48.0243 -67.7031 -64.9414 172.9747 57.2473 -147.7844 -34.8259 90.5272 97.7655 -149.276 -23.9229 -27.9273 85.0312 -149.6157 -174.9574 -54.7805 65.7746 -54.1478 66.0291 -173.4159 74.0593 -165.7638 -45.2088 -176.6547 -51.3448 66.8593 61.9998 -172.6902 -54.4862 -57.0979 68.212 -173.5839 -161.6368 75.4043 -40.0795 -41.7951 -164.754 79.7622 77.5149 -45.444 -160.9278 -50.6869 -169.6291 68.3897 -176.5428 64.515 -57.4662 65.7005 -53.2417 -175.2229 48.9553 -73.5941 170.962 173.2556 50.7062 -64.7376 -69.0731 168.3775 52.9337 -53.2464 69.7689 -175.4349 69.0264 -167.9583 -53.1621 -175.399 -52.3837 62.4125 22.3491 -158.801 141.0044 -40.1457 -99.0964 79.7535 174.8639 53.3347 -62.5934 55.4928 -66.0364 178.0355 -62.5737 175.8971 59.969 64.7097 -174.8181 -55.6397 -174.9972 -54.5249 64.6535 -56.0937 64.3786 -176.443 132.2785 11.374 -105.9706 13.6454 -107.2591 135.3963 -111.0947 128.0007 10.6561 13.8036 133.7877 -107.5467 134.8846 -105.1313 13.5343 -106.2341 13.75 132.4157 12.9603 -168.6039 135.5815 -45.9828 -109.6573 68.7784 -3.1484 178.5193 178.0421 -0.2902 14.0008 -166.378 -167.1149 12.5063 -43.1073 -165.9337 78.1989 78.3166 -44.5098 -160.3772 -165.9822 71.1914 -44.676 -165.5814 15.4983 -43.4398 137.6399 72.3713 -106.5491 -179.4731 -0.6121 0.9249 179.7858 59.2277 -59.6653 179.7126 -120.4499 120.6571 0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 105701 LenC2= 18400 LenP2D= 57671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00243 0.00279 0.00418 0.00480 0.00516 0.00548 0.00586 0.00672 0.00890 0.01042 0.01143 0.01446 0.01570 0.01581 0.01712 0.01777 0.02109 0.02160 0.02290 0.02441 0.03052 0.03310 0.03428 0.03518 0.03643 0.03780 0.03965 0.04358 0.04378 0.04551 0.04647 0.04678 0.04710 0.04777 0.04797 0.04866 0.04935 0.05004 0.05195 0.05318 0.05363 0.05396 0.05470 0.05532 0.05566 0.05603 0.05604 0.05723 0.05780 0.05976 0.06259 0.06861 0.07090 0.07131 0.07381 0.07507 0.07539 0.07995 0.08066 0.08220 0.08303 0.08410 0.08624 0.09140 0.09644 0.10285 0.10499 0.11064 0.11361 0.12033 0.12708 0.13932 0.14262 0.14741 0.15165 0.15911 0.15949 0.15990 0.15995 0.16000 0.16005 0.16009 0.16029 0.16055 0.16149 0.16649 0.17444 0.18185 0.19200 0.19517 0.20845 0.21514 0.22284 0.22726 0.24336 0.24985 0.25056 0.25373 0.26131 0.26323 0.26591 0.26800 0.27241 0.27410 0.27576 0.27768 0.28183 0.28255 0.28653 0.28796 0.28972 0.29212 0.29550 0.30625 0.31370 0.31731 0.31908 0.32282 0.32360 0.32380 0.32458 0.32539 0.32702 0.32798 0.32829 0.32898 0.33012 0.33028 0.33052 0.33141 0.33189 0.33449 0.33481 0.33562 0.33606 0.33619 0.33654 0.33712 0.34068 0.34126 0.34161 0.34180 0.34260 0.34475 0.34686 0.34750 0.35283 0.37457 0.49939 0.53810 0.55522 0.94511 RFO step: Lambda=-1.02471557D-07. 1 2 3 0.00102074 0.00000161 0.00000000 0.00000170 0.00000122 0.00000122 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 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 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 3.47429 2.81998 2.64639 2.36621 2.95064 2.91054 2.93448 2.10929 2.92171 2.94112 2.93155 2.95703 2.92631 2.09590 2.97571 2.94305 2.10725 2.93311 2.09624 2.09267 2.91392 2.95463 2.94929 2.94014 2.09116 2.09052 2.09062 2.96235 2.08619 2.09069 2.08644 2.08562 2.85079 2.09611 2.10578 2.08688 2.08394 2.08615 2.58506 2.78202 2.93215 2.09401 2.08895 2.08007 2.08954 2.08625 2.08633 2.84282 2.09097 2.09598 2.56860 2.07163 2.86220 2.08578 2.08594 2.07743 2.05842 1.98465 1.81804 1.84873 2.08290 1.85190 1.86236 1.88269 1.71806 1.97857 2.01841 1.93925 1.91801 1.91182 1.93130 1.90175 1.93308 1.90076 1.88446 1.94629 1.96104 1.85026 1.97331 1.85411 1.86932 1.93509 1.90450 1.93832 1.91504 1.91091 1.85837 1.91067 1.91772 1.95582 1.88060 1.89140 1.90594 1.98521 1.89660 1.87366 1.84155 1.91028 1.95834 1.98904 1.91444 1.91049 1.90113 1.88950 1.85430 1.81155 1.95967 1.93172 1.95597 1.93719 1.86911 1.84038 1.90767 1.93638 1.95116 1.95832 1.87049 1.98303 1.91861 1.90627 1.92021 1.89449 1.83516 1.91727 1.95200 1.95650 1.88344 1.87143 1.87989 2.14334 2.05011 2.08969 1.98213 1.89517 1.91947 1.89957 1.89085 1.87359 2.17309 2.03854 2.07055 1.94439 1.93429 1.94228 1.88131 1.89071 1.86793 1.92296 1.91793 1.93615 1.91760 1.91664 1.85137 2.12204 2.05986 2.10127 2.01205 2.09053 2.18059 2.16160 1.92064 2.20093 1.92164 1.92283 1.91479 1.87158 1.91611 1.91650 -1.75192 2.48582 0.36409 0.00633 -3.12813 -1.06617 3.11387 1.08880 2.92161 0.81846 -1.20661 0.96067 -1.14247 3.11565 0.99627 3.13238 -1.08142 -3.12952 -0.99341 1.07597 -1.02872 1.10739 -3.10641 -0.60105 -2.71716 1.47836 -2.83762 1.32944 -0.75822 1.35005 -0.76607 -2.85373 0.99516 -1.11602 3.12383 2.89783 0.78665 -1.25668 -1.18351 2.98849 0.94516 -2.80726 -0.73011 1.38048 1.47682 -2.72923 -0.61863 -0.73578 1.34136 -2.83122 3.09446 -1.09779 1.01570 -1.06509 1.02584 3.13933 1.19127 -3.00098 -0.88748 -3.10187 -0.86559 1.17075 1.04626 -3.00064 -0.96430 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-0.00006 0.00000 0.00005 0.00003 -0.00013 0.00001 -0.00001 -0.00003 0.00002 -0.00008 -0.00008 0.00003 0.00012 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00022 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00006 -0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00006 0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00007 -0.00009 0.00008 0.00003 0.00000 0.00009 -0.00011 0.00004 -0.00006 0.00002 -0.00008 0.00010 -0.00005 0.00003 0.00000 -0.00019 0.00000 0.00011 0.00004 -0.00005 0.00001 0.00007 -0.00017 0.00008 0.00009 0.00020 -0.00011 0.00004 -0.00014 -0.00008 0.00008 0.00007 0.00008 -0.00015 0.00004 0.00005 -0.00008 -0.00015 0.00027 -0.00002 -0.00008 0.00000 -0.00002 0.00007 -0.00001 0.00001 0.00004 -0.00006 -0.00007 -0.00008 0.00022 -0.00022 0.00011 -0.00002 -0.00002 0.00000 0.00021 -0.00026 0.00019 -0.00022 0.00008 -0.00003 0.00006 -0.00008 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00006 -0.00007 0.00005 -0.00006 0.00007 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00007 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00007 -0.00008 0.00000 0.00000 0.00003 0.00005 -0.00008 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00002 -0.00008 -0.00007 -0.00001 0.00003 0.00007 0.00006 -0.00335 -0.00334 -0.00346 0.00031 -0.00005 0.00003 0.00012 0.00020 0.00003 0.00013 0.00021 0.00011 0.00020 0.00028 0.00028 0.00031 0.00024 0.00031 0.00033 0.00026 0.00023 0.00026 0.00019 0.00007 -0.00012 -0.00010 0.00013 -0.00007 -0.00004 0.00010 -0.00009 -0.00007 -0.00036 -0.00024 -0.00029 -0.00045 -0.00032 -0.00037 -0.00049 -0.00037 -0.00042 -0.00038 -0.00018 -0.00025 -0.00037 -0.00017 -0.00024 -0.00040 -0.00020 -0.00027 -0.00013 -0.00007 -0.00004 0.00001 0.00008 0.00010 -0.00005 0.00002 0.00004 0.00010 -0.00017 -0.00001 0.00008 -0.00019 -0.00003 -0.00005 -0.00031 -0.00015 -0.00026 -0.00029 -0.00031 -0.00021 -0.00025 -0.00027 -0.00004 -0.00008 -0.00010 0.00003 -0.00011 0.00005 0.00021 0.00006 0.00022 0.00013 -0.00001 0.00015 -0.00031 -0.00041 -0.00033 -0.00051 -0.00061 -0.00053 -0.00045 -0.00055 -0.00047 0.00052 0.00059 0.00051 0.00042 0.00049 0.00040 0.00039 0.00046 0.00037 0.00000 0.00015 0.00015 0.00031 0.00011 0.00026 -0.00001 0.00000 0.00000 -0.00016 -0.00015 -0.00015 -0.00021 -0.00020 -0.00020 -0.00052 -0.00051 -0.00052 -0.00049 -0.00048 -0.00049 -0.00045 -0.00045 -0.00046 0.00019 -0.00014 -0.00021 0.00027 -0.00007 -0.00014 0.00032 -0.00002 -0.00008 -0.00021 0.00014 0.00023 0.00006 0.00041 0.00050 0.00010 0.00045 0.00054 0.00023 0.00008 0.00029 0.00015 0.00033 0.00019 -0.00011 0.00003 -0.00027 -0.00013 -0.00036 -0.00037 -0.00020 -0.00022 0.00001 0.00011 0.00008 0.00000 0.00009 0.00007 -0.00001 0.00008 0.00005 0.00005 -0.00004 -0.00001 -0.00010 -0.00006 -0.00015 0.00013 0.00022 0.00014 0.00023 -0.00004 0.00002 -0.00001 -0.00042 -0.00036 -0.00038 3.47424 2.81999 2.64654 2.36625 2.95064 2.91048 2.93448 2.10933 2.92174 2.94099 2.93156 2.95702 2.92628 2.09592 2.97563 2.94297 2.10728 2.93323 2.09624 2.09267 2.91397 2.95465 2.94931 2.94036 2.09112 2.09054 2.09061 2.96234 2.08616 2.09068 2.08641 2.08565 2.85077 2.09608 2.10580 2.08686 2.08395 2.08612 2.58512 2.78194 2.93214 2.09401 2.08894 2.08007 2.08956 2.08625 2.08631 2.84288 2.09098 2.09597 2.56863 2.07164 2.86224 2.08576 2.08593 2.07741 2.05849 1.98456 1.81812 1.84877 2.08290 1.85199 1.86225 1.88273 1.71800 1.97859 2.01833 1.93935 1.91796 1.91186 1.93130 1.90155 1.93308 1.90087 1.88450 1.94623 1.96104 1.85033 1.97314 1.85419 1.86942 1.93529 1.90438 1.93836 1.91490 1.91084 1.85845 1.91074 1.91779 1.95567 1.88065 1.89146 1.90585 1.98506 1.89686 1.87364 1.84148 1.91028 1.95832 1.98911 1.91443 1.91050 1.90117 1.88944 1.85423 1.81147 1.95989 1.93151 1.95608 1.93717 1.86909 1.84039 1.90788 1.93613 1.95135 1.95810 1.87057 1.98300 1.91867 1.90619 1.92021 1.89451 1.83519 1.91729 1.95196 1.95648 1.88350 1.87136 1.87994 2.14328 2.05017 2.08968 1.98216 1.89515 1.91948 1.89956 1.89084 1.87359 2.17308 2.03861 2.07049 1.94436 1.93429 1.94229 1.88133 1.89072 1.86792 1.92298 1.91790 1.93622 1.91753 1.91664 1.85137 2.12207 2.05990 2.10119 2.01207 2.09056 2.18054 2.16162 1.92060 2.20094 1.92156 1.92276 1.91478 1.87160 1.91618 1.91656 -1.75527 2.48247 0.36063 0.00664 -3.12818 -1.06615 3.11399 1.08900 2.92164 0.81859 -1.20640 0.96078 -1.14227 3.11593 0.99656 3.13269 -1.08118 -3.12921 -0.99307 1.07624 -1.02848 1.10765 -3.10622 -0.60098 -2.71729 1.47826 -2.83750 1.32938 -0.75826 1.35015 -0.76616 -2.85380 0.99480 -1.11626 3.12354 2.89738 0.78632 -1.25705 -1.18400 2.98813 0.94475 -2.80763 -0.73030 1.38023 1.47645 -2.72940 -0.61887 -0.73618 1.34116 -2.83149 3.09433 -1.09786 1.01566 -1.06508 1.02592 3.13944 1.19122 -3.00096 -0.88744 -3.10178 -0.86575 1.17074 1.04634 -3.00083 -0.96433 -1.02362 1.21240 -3.03429 -2.80984 1.31296 -0.69213 -0.68615 -2.84653 1.43156 1.39370 -0.76668 -2.77177 -0.86843 -2.93058 1.23056 -3.09796 1.12308 -0.99896 1.13986 -0.92229 -3.04433 0.86755 -1.26908 2.98605 3.08931 0.95268 -1.07537 -1.15748 2.98907 0.96102 -0.93965 1.20424 -3.06979 1.16519 -2.97411 -0.96496 -3.08440 -0.94051 1.06864 0.38890 -2.76333 2.47406 -0.67816 -1.74887 1.38208 3.07706 0.96137 -1.08401 0.99638 -1.11930 3.11850 -1.05457 3.11293 1.06754 1.23469 -2.95382 -0.87739 -2.93832 -0.84364 1.23279 -0.89420 1.20048 -3.00627 2.51676 0.41638 -1.64265 0.38171 -1.71867 2.50548 -1.69720 2.48561 0.42658 0.13351 2.20509 -1.97597 2.25238 -1.95923 0.14290 -1.94184 0.12974 2.23187 0.20903 -2.98169 2.36857 -0.82216 -1.91520 1.17726 -0.06007 3.13148 3.09239 0.00076 0.18747 -2.96110 -2.96442 0.17020 -0.79568 -2.91094 1.33054 1.31754 -0.79772 -2.83943 -2.93369 1.23423 -0.80747 -2.87142 0.26557 -0.75594 2.38105 1.27397 -1.87222 -3.10503 0.04135 0.04370 -3.09310 1.02788 -1.03276 3.13854 -2.10676 2.11579 0.00390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.007181 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.238092e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 23 24 24 24 22 10 23 23 5 6 12 25 8 10 15 7 14 26 9 11 27 11 28 29 16 17 19 13 30 31 32 13 33 34 35 36 18 37 38 39 40 41 18 21 20 42 43 44 45 46 47 22 48 49 22 50 24 51 52 53 1.8385 1.4923 1.4004 1.2521 1.5614 1.5402 1.5529 1.1162 1.5461 1.5564 1.5513 1.5648 1.5485 1.1091 1.5747 1.5574 1.1151 1.5521 1.1093 1.1074 1.542 1.5635 1.5607 1.5559 1.1066 1.1063 1.1063 1.5676 1.104 1.1063 1.1041 1.1037 1.5086 1.1092 1.1143 1.1043 1.1028 1.1039 1.368 1.4722 1.5516 1.1081 1.1054 1.1007 1.1057 1.104 1.104 1.5044 1.1065 1.1091 1.3592 1.0963 1.5146 1.1037 1.1038 1.0993 -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 = 0.0001|-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 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 A110 A111 A112 10 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 11 5 5 5 11 11 28 7 7 7 16 16 17 2 2 2 5 5 13 7 7 7 8 8 31 4 4 4 13 13 33 10 10 10 12 12 35 6 6 6 18 18 37 5 5 5 39 39 40 9 9 18 9 9 9 20 20 42 14 14 16 9 9 9 45 45 46 17 17 17 22 22 48 16 16 22 1 1 20 2 2 3 23 23 23 51 51 52 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 6 12 25 12 25 25 8 10 15 10 15 15 7 14 26 14 26 26 9 11 27 11 27 27 11 28 29 28 29 29 16 17 19 17 19 19 5 13 30 13 30 30 8 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 18 21 21 20 42 43 42 43 43 16 44 44 45 46 47 46 47 47 22 48 49 48 49 49 22 50 50 20 21 21 3 24 24 51 52 53 52 53 53 117.9386 113.7119 104.166 105.9247 119.3414 106.1061 106.7053 107.8703 98.4375 113.3635 115.6464 111.111 109.894 109.5393 110.6552 108.9621 110.757 108.9053 107.9715 111.5141 112.3591 106.0123 113.0622 106.2329 107.1044 110.8725 109.1197 111.0575 109.724 109.4873 106.477 109.4731 109.8772 112.0604 107.7506 108.3695 109.2022 113.744 108.667 107.3529 105.5132 109.4511 112.2044 113.9636 109.6893 109.4631 108.9265 108.2605 106.2435 103.794 112.2809 110.6796 112.0688 110.9926 107.0921 105.4462 109.3015 110.9465 111.7931 112.2034 107.1713 113.6192 109.9281 109.2212 110.0198 108.5462 105.1472 109.8516 111.8412 112.0992 107.9131 107.2251 107.7097 122.8044 117.4624 119.7303 113.5677 108.5853 109.9773 108.8375 108.338 107.3489 124.5089 116.7996 118.6339 111.4051 110.8269 111.2843 107.7912 108.3298 107.0246 110.1774 109.889 110.9333 109.8706 109.8155 106.0757 121.5839 118.021 120.3938 115.2822 119.7787 124.9385 123.8503 110.0444 126.1039 110.102 110.1702 109.7094 107.2334 109.7849 109.8071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 23 23 23 10 10 6 6 6 12 12 12 25 25 25 5 5 5 12 12 12 25 25 25 5 5 5 6 6 6 25 25 25 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 5 5 5 28 28 28 29 29 29 7 7 17 17 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 17 17 17 2 2 2 5 5 5 30 30 30 4 4 4 33 33 33 34 34 34 6 6 37 37 38 38 9 9 21 21 9 9 18 18 9 9 9 42 42 42 43 43 43 17 17 48 48 49 49 16 16 50 50 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 10 10 10 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 5 13 30 3 24 8 10 15 8 10 15 8 10 15 7 14 26 7 14 26 7 14 26 13 33 34 13 33 34 13 33 34 11 28 29 11 28 29 11 28 29 2 13 30 2 13 30 2 13 30 39 40 41 39 40 41 39 40 41 9 11 27 9 11 27 9 11 27 18 37 38 18 37 38 18 37 38 16 17 19 16 17 19 16 17 19 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 18 21 18 21 18 21 20 42 43 20 42 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.6764999999998 AuxInfo=1/0/N:24,19,15,18,14,12,13,20,11,17,8,21,23,16,22,6,4,7,10,9,5,1,3,2/CRV:4.3,12.3,13.3,14.3,15.3,23.1/rA:53ClOO1CCCCCCCCCCCCC3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s2s5;s7s8;s4;s10s12;s6;s5;s9;s9;s14s16;s9;s17;s16;s1s20s21;s2s3;s23;s4;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6270334 0.0959682 0.0878275 -9.94561 -9.91192 -9.90621 -9.90439 -9.90392 -9.90094 -9.89846 -9.89590 -9.89579 -9.89567 -9.89473 -9.89302 -9.89115 -9.89085 -9.88852 -9.88294 -9.87868 -9.87817 -9.87793 -9.17572 -7.00064 -6.98799 -6.98720 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0.00016 0.00000 -0.00031 0.00049 0.00016 0.00000 0.00003 0.00003 0.00001 -0.00009 0.00330 0.00001 0.00002 0.00004 0.00014 0.00009 0.00005 0.00005 0.00007 0.00004 0.00001 0.00004 -0.00026 0.00000 -0.00012 0.00003 0.00001 0.00000 0.00000 -0.01069 0.01454 -0.00025 -0.00017 0.00010 0.00021 -0.00096 0.00320 0.00281 -0.00418 -0.00364 0.00532 0.01001 0.00172 -0.00307 0.00001 0.01230 0.00974 -0.02290 -0.00867 0.02232 -0.00003 -0.00571 0.01516 0.00150 -0.01614 0.00645 -0.00046 0.00552 0.00640 -0.00703 0.01279 -0.03402 -0.02715 0.00005 -0.01431 0.04909 -0.10817 -0.08885 -0.09656 0.03619 0.00858 0.01401 -0.02411 0.02620 -0.01778 0.05887 0.03703 -0.00588 -0.03615 0.00775 0.00131 0.01622 -0.01001 0.02050 0.01917 -0.03133 0.01139 0.00508 0.00362 -0.00386 -0.00010 -0.00412 -0.00870 -0.00164 -0.00090 -0.00221 -0.00089 -0.00890 0.00976 -0.38427 -0.02221 0.21691 0.05105 -0.19962 -0.26419 -0.28317 0.25435 0.24794 0.10834 0.13644 -0.24412 -0.17006 -0.02456 -0.00154 0.23713 0.11322 0.31197 0.28292 -0.75817 0.09120 -0.24962 -0.13950 1.38124 -0.55328 0.28931 -0.30119 0.28752 -0.33980 0.48588 0.28209 0.43540 -0.05788 -0.04283 0.56133 0.00291 -0.30722 -0.15874 0.15643 0.02265 -0.02435 -0.31546 0.12240 0.25071 -0.23647 0.16312 0.40771 -0.01254 0.64265 -0.29397 0.27964 -0.20529 -0.33692 0.21136 0.07603 0.02572 -0.38811 0.13279 0.05068 0.08656 0.02321 -0.09151 -0.07179 -0.06076 -0.01258 0.15140 0.06334 0.09357 0.27479 0.14333 0.06139 -0.12111 -0.10858 -0.08575 0.30857 -0.43403 0.12436 0.02480 -0.00114 -0.00461 -0.07407 0.11631 0.06355 0.06470 0.02631 0.07722 0.08646 0.04835 0.04805 -0.06883 -0.09779 0.01293 -0.15656 -0.03284 -0.10497 0.06956 -0.03343 -0.30718 0.13067 -0.24553 -0.53701 0.08737 -0.04849 0.04470 -0.04744 -0.15447 0.03973 -0.19746 0.08863 -0.01716 0.39904 0.15223 0.02182 -0.14381 -0.00796 -0.27505 -0.08886 -0.35524 0.01498 -0.00718 0.20963 -0.09002 0.69635 -0.52975 0.91917 0.33692 0.38815 -0.32565 -0.83854 -0.00746 0.39832 0.12662 -0.09156 -0.40822 -0.22608 -0.26197 -0.23878 0.27443 0.06343 0.10120 -0.04451 -0.00422 0.48786 -0.27943 0.27402 -0.85974 1.76031 -0.36955 0.25097 -0.05476 -0.12291 -0.03675 -0.01553 -0.03665 -0.05530 0.12463 -0.11851 0.25971 0.09127 0.24798 0.01976 -0.38978 0.09472 -0.15147 0.08505 -0.22373 0.05908 0.28910 0.15449 0.08978 0.00132 0.02955 0.05673 0.05438 0.07446 0.05354 -0.04683 0.09691 0.25889 -0.12195 -0.00006 -0.00012 -0.00076 -0.00211 -0.01389 -0.06489 -0.00003 -0.00089 -0.00021 -0.00952 -0.02425 -0.12069 -0.02077 0.00683 -0.00706 0.00618 0.00385 0.00263 -0.00544 -0.00061 0.00451 0.00731 0.00481 0.00045 0.00069 -0.03857 0.01214 -0.00040 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 52 H 1S 2S 53 H 1S 2S 1 2.5676 1.1060 -1.0649 2.9916 -167.3749 -148.4479 -152.2873 3.0492 -7.5638 4.4497 -11.3382 7.5888 3.7494 3.0492 -7.5638 4.4497 375.9849 70.3369 23.1348 25.8795 24.4787 -26.2933 48.7080 22.8594 -3.4432 31.4222 -13431.8406 -1950.7328 -659.0659 -241.2981 -167.1436 -12.5944 70.0743 -1.2961 52.0268 -2412.9919 -2292.9267 -444.4273 106.9826 -42.6485 27.6592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6764999999998 AuxInfo=1/0/N:24,19,15,18,14,12,13,20,11,17,8,21,23,16,22,6,4,7,10,9,5,1,3,2/CRV:4.3,12.3,13.3,14.3,15.3,23.1/rA:53ClOO1CCCCCCCCCCCCC3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s2s5;s7s8;s4;s10s12;s6;s5;s9;s9;s14s16;s9;s17;s16;s1s20s21;s2s3;s23;s4;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6158813 0.0904452 0.0836528 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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 21321 NPrTT= 105701 LenC2= 18214 LenP2D= 56927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.59D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 283 283 284 285 285 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1426.15231982407 -1426.21244159280 -0.060121768735 -1426.60853906670 -0.396097473901 -1426.52992179232 0.078617274383 -1426.73289786799 -0.202976075665 -1426.73965499084 -0.006757122857 -1426.74061982107 -0.000964830223 -1426.74094820470 -0.000328383635 -1426.74096864173 -0.000020437027 -1426.74151538345 -0.000546741718 -1426.74152425688 -0.000008873437 -1426.74152294248 0.000001314402 -1426.74152471106 -0.000001768576 -1426.74152475172 -0.000000040660 -1426.74152475517 -0.000000003455 -1426.74152475571 -0.000000000535 -1426.74152475575 -0.000000000040 -1426.74152475564 0.000000000109 -1426.74152476 18 1.421500985076e+03 -8.006321728195e+03 2.826276492402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 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. 1.01016238e+00 4.35131207e-01 -4.18970287e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 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 -0.044515045 -0.003153420 -0.002919354 0.010092924 0.008452961 -0.011155259 -0.021136276 -0.040139793 0.051411118 0.001215412 -0.002701846 -0.005087683 0.002810246 0.003858601 0.016759963 0.000435078 0.003243214 0.005015910 -0.002209397 0.000181975 -0.003564340 0.004583433 -0.009628191 0.000947066 0.002949333 0.001077360 0.008689753 -0.001521109 0.003157685 -0.003949426 -0.001627932 -0.006656760 0.001185413 -0.004536494 0.006495257 -0.000805498 0.003384094 0.008899001 0.001014673 0.006114094 0.002139338 -0.003056438 -0.001674945 0.003980958 -0.004693406 -0.015662409 -0.016713445 0.000964465 0.002091047 -0.002293890 0.002809760 0.009994176 0.018671215 -0.001712263 -0.001326203 -0.002053137 -0.004306151 0.004314691 -0.010927148 0.001836171 0.018358371 0.017232971 -0.002461520 0.013961410 -0.010353208 0.003672212 0.019529374 0.026406346 -0.037504900 0.015348756 -0.012059022 -0.006961810 0.001044407 -0.002612282 -0.004073464 0.000397681 0.003649956 0.006644437 0.000190403 0.000407836 -0.003032303 -0.000484025 0.003397680 0.001499702 -0.002707181 0.000815278 -0.000524357 -0.004255481 0.000068902 0.000364193 0.000938373 0.000824517 0.002040568 0.001118928 0.000197025 0.000081222 -0.001172101 0.002802791 0.000575850 -0.000724480 -0.001223159 -0.002602044 -0.000346033 -0.002078326 0.001902707 0.000228917 0.001105835 0.002184385 0.000070334 0.001102743 0.000528581 0.002027829 0.000093787 0.000916214 0.002433679 -0.005354643 0.000049558 -0.002313981 -0.001906635 -0.002021316 0.002038697 0.003240682 -0.003669389 -0.000297520 0.001540888 -0.000356809 -0.001104576 -0.000077213 -0.001119315 -0.008106234 0.002688549 0.000001334 0.001670629 -0.006688730 -0.000377922 -0.004854592 -0.000095595 -0.002015068 0.001426594 0.002587131 -0.003375835 -0.000188124 0.002241794 -0.002053304 -0.000352878 0.000659218 0.000737094 -0.003899605 0.001877857 0.000641211 -0.000181250 0.002755046 0.000984734 -0.002477017 0.001252250 -0.001405538 -0.001094022 -0.000390200 0.001346416 0.051411118 0.009188144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.75939031541 -1426.75942465218 -0.000034336772 -1426.75942349591 0.000001156267 -1426.75942494753 -0.000001451616 -1426.75942498162 -0.000000034088 -1426.75942499114 -0.000000009527 -1426.75942499217 -0.000000001024 -1426.75942499234 -0.000000000175 -1426.75942499232 0.000000000019 -1426.75942499 9 1.420423244785e+03 -7.921311426912e+03 2.784307466285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V -100.691996 -18.800263 -18.758631 -10.029147 -9.955444 -9.952307 -9.919971 -9.911585 -9.910660 -9.909398 -9.908224 -9.906559 -9.902312 -9.901768 -9.900797 -9.900723 -9.900109 -9.899753 -9.898157 -9.896146 -9.890243 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2.703795 2.653102 2.857421 2.645161 2.728905 2.795030 2.923128 2.824504 2.806269 2.996189 3.043571 2.849503 2.999721 2.922193 3.003333 3.258394 2.981820 2.986183 3.188481 3.525187 3.519598 4.636379 5.164476 16.519659 16.517756 16.581101 34.850437 57.409673 57.406607 57.411547 57.406447 57.406239 57.411038 57.408251 57.389094 57.408451 57.406656 57.402008 57.398117 57.395510 57.396954 57.375426 57.389300 57.398831 57.397121 57.392233 57.386121 57.409353 105.845786 105.843667 561.904267 1.420423244785D+03 PT10218S 2017-12-20T06:41:32.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|52 H 1S|2S|53 H 1S|2S 0.74381 1.22406 0.97424 1.01023 1.08364 0.92932 1.78393 1.80312 1.80199 0.22834 0.22709 0.22770 0.68925 0.93046 0.91033 0.54570 0.95415 0.96395 1.13235 0.85929 0.94661 0.89867 1.13396 1.09444 1.21643 0.33296 0.23910 0.40830 1.13244 0.85923 0.97157 0.84063 1.15632 1.19956 1.05978 0.35835 0.36903 0.26844 1.17433 0.81390 0.71594 0.62880 0.87632 0.85074 0.89010 0.07257 0.03358 0.11670 1.17434 0.81384 0.72252 0.50391 0.84786 0.87616 0.86471 -0.06046 -0.01653 -0.15557 1.17428 0.81391 0.71726 0.59703 0.86839 0.86340 0.89693 0.04927 0.04362 0.11652 1.17433 0.81396 0.71593 0.61722 0.86032 0.86689 0.88471 0.01054 0.05617 0.13101 1.17426 0.81407 0.71864 0.66893 0.87444 0.90419 0.89365 0.10388 0.19902 0.19718 1.17431 0.81374 0.71387 0.61986 0.87120 0.86199 0.85934 0.01181 -0.08315 -0.10608 1.17447 0.81386 0.74304 0.61200 0.78338 0.86240 0.89443 0.03545 0.03361 0.19875 1.17424 0.81409 0.71573 0.67073 0.87123 0.88459 0.91862 0.09442 0.17851 0.22278 1.17425 0.81416 0.72036 0.64250 0.85326 0.90494 0.91574 0.07685 0.20107 0.25422 1.17426 0.81415 0.72148 0.63823 0.88983 0.86171 0.92244 0.13514 0.12026 0.20892 1.17423 0.81411 0.72035 0.68203 0.88057 0.89697 0.91227 0.05635 0.16332 0.22202 1.17418 0.81420 0.72083 0.73535 0.93303 0.92388 0.87766 0.23613 0.26173 0.15976 1.17437 0.81384 0.75442 0.36111 0.89476 0.93005 0.77775 -0.17610 -0.26795 0.19921 1.17427 0.81411 0.72000 0.65993 0.86343 0.90590 0.89658 0.08088 0.21477 0.19626 1.17435 0.81396 0.74172 0.60327 0.90877 0.94166 0.76770 0.15810 0.10833 0.26830 1.17420 0.81416 0.72115 0.73670 0.93263 0.92019 0.87610 0.25969 0.23579 0.16604 1.17423 0.81413 0.72141 0.65051 0.88341 0.88302 0.92294 0.09161 0.13298 0.21071 1.17432 0.81391 0.74506 0.55227 0.91366 0.92953 0.80051 0.11083 0.08911 0.23343 1.17442 0.81392 0.74852 0.63065 0.77017 0.95725 0.84484 -0.07805 0.04195 0.25847 1.17456 0.81398 0.81148 0.18992 0.84431 0.79674 0.83850 0.08367 0.08899 0.09045 1.17414 0.81430 0.72567 0.71307 0.89827 0.94381 0.91737 0.18031 0.21857 0.20117 0.51345 0.26720 0.51645 0.23999 0.51331 0.26170 0.51595 0.27811 0.51228 0.24059 0.51572 0.20927 0.51772 0.26130 0.51745 0.26564 0.51870 0.26257 0.51742 0.25482 0.51042 0.25010 0.51735 0.26102 0.51301 0.26728 0.51053 0.26724 0.51594 0.25700 0.51791 0.25011 0.51579 0.24341 0.51402 0.25796 0.51624 0.25688 0.52018 0.25880 0.51720 0.26054 0.51539 0.24191 0.51601 0.25741 0.50810 0.25140 0.50891 0.24740 0.51430 0.23513 0.50421 0.24431 0.50459 0.24529 0.50587 0.25333 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 Cl O O 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 -0.031310 -0.262103 -0.215344 -0.172987 0.429227 -0.140632 -0.131074 -0.548257 0.263108 -0.151398 -0.544937 -0.557363 -0.486414 -0.522219 -0.836750 0.538542 -0.526130 -0.486161 -0.836653 -0.484942 -0.362618 -0.162141 0.267412 -0.786687 0.219345 0.243559 0.224986 0.205941 0.247132 0.275005 0.220987 0.216904 0.218734 0.227758 0.239478 0.221629 0.219704 0.222224 0.227064 0.231977 0.240797 0.228012 0.226877 0.221021 0.222258 0.242704 0.226584 0.240507 0.243692 0.250572 0.251475 0.250111 0.240794 0.00000 -9.95231 -9.91997 -9.91158 -9.91066 -9.90940 -9.90822 -9.90656 -9.90231 -9.90177 -9.90080 -9.90072 -9.90011 -9.89975 -9.89816 -9.89615 -9.89024 -9.88894 -9.88435 -9.88182 -9.17099 -6.99633 -6.98339 -6.98286 -1.00207 -0.92741 -0.79930 -0.78831 -0.76571 -0.72688 -0.71846 -0.69515 -0.69174 -0.67830 -0.65837 -0.64679 -0.62257 -0.61505 -0.60864 -0.57816 -0.55138 -0.54426 -0.53537 -0.50791 -0.49075 -0.48173 -0.47422 -0.44788 -0.44375 -0.43620 -0.42807 -0.42233 -0.41792 -0.41260 -0.40482 -0.39570 -0.38939 -0.38556 -0.38189 -0.37696 -0.36967 -0.36319 -0.36108 -0.35555 -0.35129 -0.34619 -0.33979 -0.33800 -0.33466 -0.32804 -0.32474 -0.31806 -0.31690 -0.31180 -0.31011 -0.30110 -0.29358 -0.29233 -0.28574 -0.27914 -0.27646 -0.27352 -0.26770 -0.25813 -0.25730 -0.25113 -0.24582 -0.23557 -0.22487 -0.18567 -0.05254 -0.04413 -0.00641 0.02719 0.04931 0.06667 0.07355 0.07734 0.08397 0.09178 0.09666 0.09877 0.10535 0.10932 0.11394 0.11577 0.12189 0.12674 0.12746 0.13035 0.13209 0.13445 0.13938 0.14242 0.14555 0.14978 0.15213 0.15716 0.15786 0.16193 0.16442 0.16832 0.17334 0.17855 0.17991 0.18258 0.18893 0.19472 0.19832 0.20125 0.20393 0.20907 0.21484 0.21689 0.22234 0.22529 0.22977 0.23569 0.24100 0.24342 0.24940 0.25452 0.25625 0.26052 0.26312 0.27005 0.27269 0.28121 0.28650 0.29186 0.29892 0.30997 0.31024 0.31337 0.32013 0.32428 0.33525 0.33664 0.34512 0.35183 0.35495 0.36211 0.36993 0.37335 0.37749 0.38385 0.38589 0.39150 0.39479 0.40197 0.40720 0.41651 0.41876 0.42177 0.43276 0.43704 0.44759 0.45537 0.46031 0.46295 0.47051 0.48232 0.48875 0.49690 0.50457 0.50730 0.51571 0.52332 0.52610 0.52761 0.54030 0.55642 0.55741 0.56506 0.57449 0.58352 0.59831 0.60314 0.61597 0.62346 0.63427 0.63596 0.65264 0.66003 0.67529 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0.86477 0.25917 0.23994 0.16141 1.17425 0.81414 0.72271 0.66140 0.87055 0.87839 0.93142 0.08085 0.13168 0.21311 1.17435 0.81394 0.74687 0.56395 0.90920 0.93236 0.78642 0.09001 0.08052 0.24575 1.17456 0.81393 0.74571 0.67368 0.72248 0.94783 0.82728 -0.05095 0.01525 0.26724 1.17469 0.81403 0.81254 0.22931 0.83272 0.76096 0.82865 0.08348 0.11591 0.07476 1.17417 0.81431 0.72665 0.71617 0.88455 0.92875 0.93089 0.17304 0.20483 0.20719 0.51547 0.27717 0.51868 0.23641 0.51397 0.28075 0.51328 0.27577 0.51443 0.27242 0.51283 0.21479 0.51767 0.25957 0.51698 0.26997 0.51690 0.26864 0.51578 0.25365 0.51179 0.25098 0.51567 0.26316 0.51245 0.26415 0.50914 0.27149 0.51020 0.26190 0.51428 0.26203 0.51349 0.25641 0.51339 0.25870 0.51593 0.26060 0.51531 0.27190 0.51242 0.26909 0.51199 0.24667 0.51284 0.26142 0.50891 0.25077 0.50974 0.24711 0.51131 0.24027 0.50335 0.24849 0.50358 0.25162 0.50573 0.24901 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 Cl O O 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 -0.077102 -0.275245 -0.252449 -0.137766 0.395457 -0.173456 -0.103570 -0.512483 0.254667 -0.129555 -0.545278 -0.538652 -0.482122 -0.506854 -0.811100 0.526134 -0.530918 -0.466312 -0.824497 -0.478498 -0.343371 -0.137019 0.272953 -0.760554 0.207357 0.244913 0.205285 0.210948 0.213155 0.272386 0.222758 0.213050 0.214463 0.230578 0.237230 0.221177 0.223408 0.219374 0.227899 0.223688 0.230099 0.227904 0.223468 0.212788 0.218483 0.241339 0.225734 0.240324 0.243143 0.248415 0.248162 0.244798 0.245263 0.00000 1.04744238e+00 2.86333041e-01 -6.77267004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6623 0.7278 -1.7214 3.2529 -173.1069 -144.5577 -157.2222 1.7215 -8.2416 4.5135 -14.8113 13.7379 1.0734 1.7215 -8.2416 4.5135 416.0660 54.6946 -10.9681 38.1710 15.5384 -51.0715 30.5645 25.3345 -6.8335 25.2734 -14424.5365 -1885.1699 -757.0801 -269.4114 -66.3903 -30.7917 107.0393 21.5741 101.7659 -2452.7712 -2553.5138 -454.9311 127.9136 -18.7676 63.9703 0 -1426.759425 6.916E-9 1.747E-5 -11.0118365,10.213817,0.7980194,1.2799094,-6.1274406,3.3557004 C01[X(C21H29Cl1O2)] 1.0474424 0.286333 -0.677267 @ 0.000015038 -0.000007005 -0.000001236 -0.000035129 -0.000024047 -0.000044162 -0.000002146 -0.000018081 0.000011423 -0.000021876 0.000011370 -0.000025541 0.000033682 0.000012893 -0.000006925 -0.000002726 -0.000016651 -0.000005682 0.000003545 -0.000009247 0.000016393 0.000026737 0.000014065 0.000002782 0.000024688 0.000007717 0.000031461 -0.000019341 -0.000019775 0.000036301 -0.000051878 -0.000004586 0.000002435 0.000001998 0.000028564 0.000061544 -0.000013969 0.000041865 -0.000076709 -0.000008009 0.000001942 -0.000005855 -0.000004069 0.000005472 -0.000010650 -0.000050349 -0.000005988 -0.000016462 0.000004761 -0.000019699 -0.000011328 0.000026956 0.000011724 -0.000005785 0.000019446 0.000000859 0.000000328 0.000018708 -0.000007988 -0.000006715 0.000045138 0.000025013 0.000006623 -0.000060656 -0.000022519 0.000004029 0.000041551 0.000021104 0.000037943 0.000009721 -0.000000918 -0.000007602 0.000006257 0.000001614 0.000003332 0.000013687 0.000005222 -0.000003253 -0.000005308 -0.000006164 0.000011850 -0.000002319 -0.000004607 -0.000010259 0.000002542 -0.000009332 -0.000002191 -0.000006202 -0.000009686 -0.000017579 -0.000015455 -0.000011672 -0.000009216 0.000001201 -0.000002087 -0.000008926 0.000002021 0.000011745 -0.000012803 -0.000014260 -0.000010384 -0.000001459 -0.000000269 0.000014554 0.000011343 -0.000009718 0.000001180 0.000021606 -0.000002001 -0.000002157 0.000006822 0.000002969 -0.000000623 0.000009882 0.000004710 0.000010518 -0.000003679 0.000001629 0.000011307 0.000001521 0.000009154 -0.000004027 0.000004863 0.000002582 -0.000006207 0.000004204 0.000002290 0.000000649 0.000002063 -0.000005880 0.000001719 0.000004760 0.000018956 -0.000015023 -0.000001485 -0.000003511 -0.000001259 0.000000145 0.000001370 0.000001102 0.000000908 -0.000000236 -0.000002398 0.000000595 0.000000499 -0.000002979 0.000004328 -0.000005858 -0.000005169 0.000009438 -0.000006187 0.000005669 -0.000004487 0.000001674 0.000001945 -0.000003942 0.000003842 0.000000464 -0.000004986 319.6764999999998 AuxInfo=1/0/N:24,19,15,18,14,12,13,20,11,17,8,21,23,16,22,6,4,7,10,9,5,1,3,2/CRV:4.3,12.3,13.3,14.3,15.3,23.1/rA:53ClOO1CCCCCCCCCCCCC3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s2s5;s7s8;s4;s10s12;s6;s5;s9;s9;s14s16;s9;s17;s16;s1s20s21;s2s3;s23;s4;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232406 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H29ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6764999999998 0 1 AuxInfo=1/0/N:24,19,15,18,14,12,13,20,11,17,8,21,23,16,22,6,4,7,10,9,5,1,3,2/CRV:4.3,12.3,13.3,14.3,15.3,23.1/rA:53ClOO1CCCCCCCCCCCCC3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s2s5;s7s8;s4;s10s12;s6;s5;s9;s9;s14s16;s9;s17;s16;s1s20s21;s2s3;s23;s4;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8610.inp" -scrdir="/scratch/" chk=000232406-Freq.chk nprocshared=4 mem=3GB #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 000232406 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 35 16 16 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 15.9949146 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 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 (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| 0.000717 0.000117 0.123119 0.023633 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.859181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2289.8212634538 306 704 306 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H29ClO2 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 0 319.6764999999998 AuxInfo=1/0/N:24,19,15,18,14,12,13,20,11,17,8,21,23,16,22,6,4,7,10,9,5,1,3,2/CRV:4.3,12.3,13.3,14.3,15.3,23.1/rA:53ClOO1CCCCCCCCCCCCC3CC3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s2s5;s7s8;s4;s10s12;s6;s5;s9;s9;s14s16;s9;s17;s16;s1s20s21;s2s3;s23;s4;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6158814 0.0904452 0.0836527 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= 21321 NPrTT= 105701 LenC2= 18214 LenP2D= 56927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.59D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 282 282 282 282 282 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1426.19420294646 -1426.19455459191 -0.000351645455 -1426.56694184109 -0.372387249176 -1424.95234043811 1.614601402980 -1426.57218478623 -1.619844348122 -1426.75460764045 -0.182422854220 -1426.75765414003 -0.003046499578 -1426.75831798051 -0.000663840482 -1426.75851105107 -0.000193070553 -1426.75853460705 -0.000023555983 -1426.75924411183 -0.000709504777 -1426.75925132527 -0.000007213444 -1426.75924473402 0.000006591255 -1426.75925414350 -0.000009409486 -1426.75925438268 -0.000000239180 -1426.75925438769 -0.000000005008 -1426.75925438794 -0.000000000248 -1426.75925438815 -0.000000000218 -1426.75925438805 0.000000000100 -1426.75925439 19 1.420423956457e+03 -7.921312169061e+03 2.784307694761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 402653184 MDV= 402460019 LenX= 402460019 LenY= 402365942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652344 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= 760000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.76D+02 1.24D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 8.37D+01 2.97D+00. 159 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 4.17D-01 7.98D-02. 159 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 2.13D-04 2.03D-03. 83 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.79D-08 1.06D-05. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.55D-12 8.80D-08. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.80D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.70D-14 Solved reduced A of dimension 725 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.499 -17.595 229.489 -2.188 -2.244 167.572 454.754 -72.905 447.636 0.491 2.112 324.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12441.500S 2017-12-20T07:33:42.000+01:00 -100.69199 -18.80025 -18.75861 -10.02914 -9.95545 -9.95232 -9.91994 -9.91158 -9.91066 -9.90937 -9.90822 -9.90656 -9.90231 -9.90178 -9.90081 -9.90071 -9.90010 -9.89976 -9.89816 -9.89615 -9.89024 -9.88893 -9.88433 -9.88182 -9.17099 -6.99633 -6.98338 -6.98285 -1.00207 -0.92740 -0.79929 -0.78831 -0.76570 -0.72688 -0.71846 -0.69515 -0.69173 -0.67829 -0.65837 -0.64679 -0.62257 -0.61505 -0.60864 -0.57816 -0.55138 -0.54426 -0.53537 -0.50791 -0.49075 -0.48173 -0.47422 -0.44788 -0.44375 -0.43619 -0.42807 -0.42233 -0.41792 -0.41259 -0.40482 -0.39569 -0.38939 -0.38556 -0.38188 -0.37696 -0.36967 -0.36319 -0.36108 -0.35555 -0.35129 -0.34619 -0.33979 -0.33800 -0.33466 -0.32804 -0.32474 -0.31806 -0.31690 -0.31180 -0.31011 -0.30110 -0.29358 -0.29233 -0.28574 -0.27914 -0.27646 -0.27352 -0.26770 -0.25813 -0.25730 -0.25113 -0.24582 -0.23557 -0.22486 -0.18566 -0.05254 -0.04413 -0.00641 0.02721 0.04932 0.06666 0.07355 0.07733 0.08397 0.09177 0.09666 0.09877 0.10535 0.10931 0.11394 0.11577 0.12189 0.12674 0.12746 0.13035 0.13208 0.13446 0.13938 0.14242 0.14555 0.14977 0.15213 0.15717 0.15785 0.16194 0.16442 0.16832 0.17334 0.17855 0.17990 0.18258 0.18893 0.19473 0.19832 0.20124 0.20392 0.20907 0.21484 0.21689 0.22234 0.22529 0.22977 0.23567 0.24101 0.24341 0.24940 0.25452 0.25624 0.26053 0.26312 0.27004 0.27269 0.28122 0.28650 0.29186 0.29893 0.30998 0.31023 0.31335 0.32012 0.32430 0.33524 0.33664 0.34511 0.35183 0.35494 0.36211 0.36992 0.37335 0.37747 0.38386 0.38588 0.39150 0.39477 0.40198 0.40720 0.41651 0.41877 0.42177 0.43276 0.43705 0.44757 0.45536 0.46031 0.46296 0.47052 0.48235 0.48877 0.49690 0.50457 0.50731 0.51574 0.52333 0.52610 0.52762 0.54030 0.55643 0.55742 0.56507 0.57449 0.58353 0.59831 0.60316 0.61600 0.62347 0.63427 0.63601 0.65264 0.66001 0.67529 0.68191 0.69615 0.70491 0.71902 0.73675 0.74100 0.77236 0.77574 0.78648 0.80198 0.81387 0.84918 0.85410 0.86031 0.88163 0.88617 0.89348 0.91267 0.91956 0.92708 0.94198 0.96098 0.96925 0.97938 0.98344 0.99751 1.00778 1.01942 1.02081 1.02317 1.03974 1.05585 1.06368 1.07979 1.08632 1.09319 1.09828 1.10454 1.11308 1.11755 1.11851 1.13436 1.14554 1.15296 1.16630 1.17799 1.19052 1.20243 1.21313 1.22238 1.23398 1.25348 1.26353 1.27697 1.30212 1.31957 1.32767 1.33939 1.34631 1.38593 1.41593 1.45727 1.46806 1.49095 1.54386 1.61696 1.64330 1.68387 1.81627 5.89088 5.91544 5.92490 8.80720 22.36916 22.38125 22.48115 22.51745 22.59060 22.60000 22.60544 22.60981 22.62273 22.63289 22.64820 22.65921 22.68223 22.69039 22.70779 22.71421 22.73522 22.74979 22.75910 22.77324 22.79672 41.53239 41.54977 217.70569 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 Cl O O 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 -0.077068 -0.275209 -0.252488 -0.137830 0.395732 -0.174115 -0.103175 -0.512581 0.254933 -0.129853 -0.545498 -0.538657 -0.481887 -0.506780 -0.811002 0.526171 -0.530848 -0.466297 -0.824536 -0.478560 -0.343304 -0.137145 0.273110 -0.760610 0.207278 0.245182 0.205297 0.210933 0.213153 0.272396 0.222791 0.213073 0.214471 0.230576 0.237170 0.221137 0.223419 0.219380 0.227871 0.223679 0.230078 0.227846 0.223452 0.212783 0.218440 0.241313 0.225690 0.240312 0.243167 0.248371 0.248163 0.244804 0.245271 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 O C C C C C C C C C C C C C C C C C C C C C -0.077068 -0.275209 -0.252488 0.069448 0.395732 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8480 26.6206 31.6166 47.7476 52.9521 68.2297 89.5841 108.2737 121.3394 164.0197 168.0036 174.7665 191.1469 196.1730 219.3523 245.3088 250.5175 260.3813 266.1721 278.8352 288.1800 301.3852 319.3073 321.3921 360.1857 384.7301 394.3688 409.7265 423.9733 442.9969 445.6690 468.8205 487.8933 521.6861 538.7662 556.6909 573.2892 600.1851 602.4065 640.0456 645.7507 693.8935 717.6065 728.6624 754.3746 791.1890 814.9716 823.9303 826.9221 836.0032 859.6161 882.1948 894.9047 906.6620 914.7425 941.6211 949.2979 960.3309 964.7708 970.0544 981.3018 990.6552 997.9695 1004.8065 1023.6890 1031.5444 1032.6664 1039.9500 1043.3202 1058.0239 1075.1995 1085.1681 1098.1170 1121.5145 1133.3721 1137.9429 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