Gaussian 09 GINC-KIMIK2080 CBGUSER 000291220 EM64L-G09RevD.01 11-Apr-2018 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 327.6984999999998 0 1 AuxInfo=1/0/N:22,23,25,11,12,24,18,19,20,21,14,15,16,17,7,8,13,4,5,9,10,3,6,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:54ClOCC3C3CCCC3C3CCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s3;s3;s4s6;s5s6;s7;s8;s1s6;s4;s5;s9;s10;s14;s15;s16s18;s17s19;s11;s12;s2;s24;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24569.inp" -scrdir="/scratch/" chk=000291220.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 000291220 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 13 6 24 4 5 7 8 9 14 10 15 9 10 13 11 26 27 12 28 29 16 17 22 30 31 23 32 33 34 35 18 36 19 37 20 38 21 39 20 40 21 41 42 43 44 45 46 47 48 49 25 50 51 52 53 54 1.7782 1.4543 1.454 1.5236 1.5241 1.5623 1.556 1.4004 1.4107 1.4001 1.4106 1.5147 1.5149 1.5486 1.5337 1.1065 1.1069 1.5329 1.1072 1.1073 1.408 1.408 1.5259 1.1155 1.1091 1.5268 1.1093 1.1094 1.1066 1.1068 1.3919 1.0899 1.392 1.09 1.3914 1.0919 1.3915 1.0919 1.4011 1.0887 1.401 1.0887 1.0876 1.0875 1.0962 1.0959 1.0959 1.0954 1.0954 1.0964 1.5178 1.1107 1.1042 1.0948 1.0988 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 7 3 3 9 3 3 10 2 2 2 9 9 10 3 3 3 11 11 26 3 3 3 12 12 28 4 4 6 5 5 6 7 7 7 22 22 30 8 8 8 23 23 32 1 1 1 6 6 34 4 4 18 5 5 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 11 11 11 44 44 45 12 12 12 47 47 48 2 2 2 25 25 50 24 24 24 52 52 53 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 5 7 8 7 8 8 9 14 14 10 15 15 9 10 13 10 13 13 11 26 27 26 27 27 12 28 29 28 29 29 6 16 16 6 17 17 22 30 31 30 31 31 23 32 33 32 33 33 6 34 35 34 35 35 18 36 36 19 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 25 50 51 50 51 51 52 53 54 53 54 54 116.274 113.8243 107.891 109.5772 107.7511 109.4529 108.1752 122.9694 118.3388 118.6467 122.9358 118.4519 118.5779 110.1373 109.5678 99.2069 114.5917 111.1348 111.1248 113.1989 109.5615 109.3569 109.305 109.7463 105.376 113.0589 109.5229 109.5634 109.544 109.4639 105.4035 122.5732 119.8938 117.5296 122.61 119.9564 117.4325 111.7734 110.067 109.61 109.8318 109.8006 105.5716 111.6095 109.7986 109.8338 109.8362 109.8289 105.7677 109.8916 108.6155 108.6274 111.0312 110.9286 107.6658 121.1584 119.4943 119.3472 121.1847 119.5094 119.3059 120.9014 119.0312 120.0653 120.878 118.9663 120.1523 119.9338 120.1118 119.9539 119.9433 120.101 119.955 119.4128 120.3864 120.2002 119.3878 120.4042 120.2075 111.6708 111.6872 111.1504 107.4441 107.3196 107.3313 111.7675 111.7645 110.8252 107.6202 107.3156 107.3174 104.6034 110.4694 106.3379 112.5319 112.861 109.7403 111.5006 110.8384 111.2969 108.0957 108.2697 106.6491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 6 6 6 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 14 14 3 3 9 9 3 3 15 15 3 3 10 10 2 2 10 10 13 13 2 2 9 9 13 13 2 2 2 9 9 9 10 10 10 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 6 6 5 5 6 6 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 4 4 36 36 5 5 37 37 9 9 38 38 10 10 39 39 14 14 40 40 15 15 41 41 2 2 2 50 50 50 51 51 51 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 6 6 6 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 9 10 13 25 50 51 9 14 9 14 9 14 10 15 10 15 10 15 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 6 16 6 16 18 36 18 36 6 17 6 17 19 37 19 37 4 16 4 16 4 16 5 17 5 17 5 17 1 34 35 1 34 35 1 34 35 22 30 31 22 30 31 22 30 31 23 32 33 23 32 33 23 32 33 20 38 20 38 21 39 21 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43 52 53 54 52 53 54 52 53 54 -60.7708 66.1529 -177.4175 -150.1664 -28.8386 90.1813 3.6024 -178.8759 -115.9197 61.602 126.5195 -55.9588 -3.5311 178.6339 116.0703 -61.7647 -126.5161 55.6489 54.0322 -68.2436 176.727 -69.2675 168.4567 53.4273 172.4941 50.2183 -64.8111 -63.0583 174.4829 59.327 62.4119 -60.0469 -175.2028 179.5589 57.1001 -58.0558 -5.8169 174.8689 176.6687 -2.6456 -176.2236 3.769 1.4073 -178.6002 5.6762 -174.7199 -176.4914 3.1125 176.2369 -3.8011 -1.694 178.268 131.1445 -49.5259 7.0796 -173.5908 -119.9229 59.4067 -131.3798 49.0069 -7.0126 173.3741 119.9951 -59.6182 -178.9919 60.8217 -58.8565 65.1226 -55.0638 -174.742 -63.755 176.0586 56.3804 167.5856 45.2521 -70.44 -69.9957 167.6708 51.9787 45.1071 -77.2263 167.0815 -179.9681 57.9915 -57.9127 -57.5211 -179.5615 64.5343 57.5911 -64.4493 179.6465 1.9617 -177.5085 -177.3866 3.1431 -2.3277 177.005 177.2963 -3.3709 -62.2909 58.0518 177.8934 60.177 -179.4803 -59.6387 175.8442 -63.813 56.0285 -60.3338 60.3561 -179.9887 61.6848 -177.6252 -57.97 177.6079 -61.7021 57.9531 0.5754 -179.7015 -179.4172 0.306 -0.5799 179.7256 179.4581 -0.2365 0.0425 179.7683 179.5073 -0.7669 0.0245 -179.7234 -179.3003 0.9517 -1.3024 178.9713 178.974 -0.7523 1.4185 -178.8331 -178.8865 0.8619 -171.1163 -50.6429 67.8734 68.9275 -170.5991 -52.0827 -55.9453 64.5282 -176.9555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112239 LenC2= 20591 LenP2D= 64349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.43D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00232 0.00249 0.00324 0.00333 0.00407 0.00412 0.00454 0.00699 0.00908 0.01067 0.01167 0.01371 0.01471 0.01604 0.01875 0.02046 0.02052 0.02062 0.02075 0.02088 0.02121 0.02129 0.02134 0.02134 0.02157 0.02161 0.02185 0.02767 0.03103 0.03294 0.03596 0.03634 0.04145 0.04675 0.04704 0.04759 0.04849 0.05178 0.05311 0.05485 0.05510 0.05518 0.05521 0.05545 0.05636 0.05698 0.05838 0.05884 0.07719 0.07979 0.08196 0.08221 0.08616 0.08857 0.08962 0.09095 0.11054 0.12113 0.12121 0.12606 0.12666 0.13361 0.13575 0.15031 0.15671 0.15710 0.15970 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16014 0.16046 0.16065 0.16124 0.19397 0.20675 0.21374 0.21887 0.21960 0.22001 0.22005 0.22166 0.22272 0.22621 0.22763 0.23869 0.24485 0.24619 0.25032 0.26553 0.27119 0.27689 0.28552 0.28963 0.29243 0.29278 0.29757 0.29971 0.30143 0.30530 0.30792 0.30958 0.32161 0.32534 0.32670 0.32757 0.32882 0.32912 0.32943 0.32984 0.32993 0.33047 0.33170 0.33270 0.33823 0.33969 0.34083 0.34096 0.34127 0.34147 0.34171 0.34198 0.34278 0.34582 0.34592 0.34794 0.34826 0.34957 0.34963 0.35088 0.35102 0.36266 0.37681 0.39526 0.40313 0.41022 0.41159 0.42376 0.43943 0.44659 0.44966 0.45960 0.45991 0.46569 0.46784 0.48977 RFO step: Lambda=-2.01757426D-07. 1 2 0.00092352 0.00000053 0.00000030 0.00000006 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 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 3.54613 2.84914 2.79033 2.91152 2.90951 2.98959 2.97657 2.68342 2.68933 2.68336 2.68986 2.88608 2.88844 2.93817 2.91559 2.09478 2.09449 2.91303 2.09559 2.09556 2.68610 2.68590 2.91745 2.09215 2.09230 2.91786 2.08992 2.09011 2.07477 2.07482 2.65784 2.06969 2.65772 2.06997 2.65517 2.07050 2.65524 2.07041 2.67439 2.07060 2.67448 2.07064 2.06993 2.06993 2.09127 2.09141 2.08924 2.09232 2.09230 2.08880 2.88738 2.09574 2.09559 2.08929 2.08642 2.08638 2.01558 1.96596 1.89076 1.92820 1.89371 1.92769 1.85332 2.15772 2.06747 2.05713 2.15717 2.06795 2.05742 1.92987 1.92705 1.69401 1.98732 1.95236 1.95222 2.02987 1.88784 1.88763 1.90008 1.90018 1.85008 2.03248 1.88942 1.88900 1.90043 1.90170 1.84145 2.14543 2.09147 2.04626 2.14630 2.09129 2.04559 1.95201 1.91143 1.91192 1.91145 1.90983 1.86516 1.94999 1.91629 1.91555 1.91427 1.91486 1.85027 1.97810 1.84494 1.84460 1.93021 1.93079 1.93202 2.13095 2.08210 2.07013 2.13069 2.08331 2.06919 2.12074 2.07079 2.09132 2.12082 2.07065 2.09134 2.08802 2.09437 2.10076 2.08800 2.09403 2.10112 2.07750 2.10118 2.10450 2.07764 2.10150 2.10404 1.93958 1.93905 1.94372 1.87860 1.88008 1.87994 1.94104 1.94172 1.93985 1.87852 1.87996 1.87987 1.86250 1.91240 1.91321 1.94120 1.94223 1.89214 1.92291 1.93324 1.93306 1.89224 1.89217 1.88903 -1.11463 1.10064 3.13406 -3.13083 -1.02730 1.04713 0.03693 3.13297 -2.05795 1.03809 2.20192 -0.98522 -0.03142 -3.13362 2.06176 -1.04045 -2.19669 0.98429 1.06004 -1.08335 -3.07979 -1.07944 3.06035 1.06392 3.13144 0.98804 -1.00839 -1.09870 3.03749 1.04963 1.08813 -1.05886 -3.04672 3.13792 0.99093 -0.99693 -0.08643 3.06332 3.10047 -0.03298 -3.08570 0.05166 0.01299 -3.13283 0.07532 -3.07061 -3.10544 0.03182 3.09165 -0.04773 -0.01282 3.13098 2.29782 -0.85172 0.11637 -3.03318 -2.11820 1.01544 -2.29392 0.85190 -0.11096 3.03486 2.12368 -1.01368 3.13450 1.06638 -1.08060 1.11786 -0.95025 -3.09723 -1.13527 3.07979 0.93282 3.14009 1.01780 -1.02252 -1.00610 -3.12838 1.11447 1.00331 -1.11898 3.12388 3.14005 1.01219 -1.01504 -1.00186 -3.12973 1.12623 0.99833 -1.12954 3.12642 0.02665 -3.08682 -3.10725 0.06247 -0.02559 3.08661 3.11191 -0.05907 -1.04525 1.04599 -3.14149 1.07703 -3.11491 -1.01921 3.11616 -1.07579 1.01992 -1.04409 1.04981 -3.13856 1.08494 -3.10435 -1.00953 3.11061 -1.07868 1.01614 0.01441 -3.13680 -3.12298 0.00900 -0.01345 3.13683 3.12595 -0.00696 0.00113 -3.14115 3.11427 -0.02801 -0.00104 3.14112 -3.11290 0.02925 -0.02140 3.12088 3.12985 -0.01106 0.02032 -3.12184 -3.12999 0.01103 -3.14080 -1.04721 1.04900 1.05741 -3.13219 -1.03598 -1.05426 1.03933 3.13554 -0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 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-0.00012 0.00001 -0.00004 -0.00005 0.00006 -0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00010 -0.00003 0.00004 -0.00014 0.00007 0.00016 -0.00015 0.00003 0.00013 -0.00003 -0.00004 0.00006 0.00027 -0.00006 -0.00001 -0.00018 -0.00021 0.00021 0.00005 0.00005 -0.00010 0.00010 -0.00004 -0.00005 0.00005 -0.00009 0.00004 0.00006 -0.00007 0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00005 -0.00006 0.00000 0.00006 -0.00016 0.00004 0.00003 0.00001 0.00010 -0.00001 -0.00006 -0.00004 0.00004 -0.00001 0.00004 0.00003 -0.00001 0.00030 -0.00027 -0.00014 0.00015 -0.00003 -0.00031 0.00034 -0.00022 0.00002 0.00005 0.00012 0.00076 0.00087 0.00072 0.00088 0.00087 0.00085 0.00016 0.00035 0.00028 0.00048 0.00034 0.00053 -0.00028 0.00016 -0.00037 0.00008 -0.00037 0.00007 0.00033 0.00025 0.00022 0.00042 0.00034 0.00031 0.00030 0.00023 0.00019 -0.00048 -0.00061 -0.00045 -0.00041 -0.00053 -0.00038 -0.00045 -0.00057 -0.00042 0.00006 -0.00020 -0.00014 -0.00039 0.00004 0.00000 0.00022 0.00018 0.00018 -0.00002 -0.00025 -0.00046 -0.00006 0.00002 0.00035 0.00044 0.00028 0.00053 -0.00016 0.00009 0.00016 0.00041 0.00010 0.00031 0.00005 0.00026 -0.00005 0.00016 -0.00130 -0.00128 -0.00128 -0.00094 -0.00092 -0.00092 -0.00075 -0.00073 -0.00073 0.00007 0.00033 0.00013 0.00004 0.00030 0.00010 0.00010 0.00036 0.00016 -0.00015 -0.00004 -0.00021 -0.00007 0.00004 -0.00013 -0.00014 -0.00003 -0.00020 0.00030 0.00046 0.00006 0.00022 0.00026 0.00021 0.00006 0.00001 -0.00133 -0.00140 -0.00137 -0.00152 -0.00160 -0.00156 -0.00137 -0.00144 -0.00141 0.00023 0.00015 0.00019 0.00014 0.00006 0.00011 0.00019 0.00011 0.00015 0.00007 -0.00004 0.00010 0.00000 -0.00001 -0.00002 -0.00010 -0.00011 -0.00001 -0.00003 -0.00018 -0.00020 0.00008 -0.00006 0.00014 -0.00001 -0.00017 -0.00015 -0.00006 -0.00004 -0.00021 -0.00006 -0.00020 -0.00005 -0.00101 -0.00096 -0.00073 -0.00129 -0.00124 -0.00101 -0.00125 -0.00120 -0.00097 3.54590 2.84892 2.79035 2.91153 2.90947 2.98961 2.97659 2.68337 2.68932 2.68333 2.68984 2.88627 2.88833 2.93835 2.91562 2.09475 2.09449 2.91293 2.09555 2.09559 2.68613 2.68591 2.91756 2.09215 2.09227 2.91793 2.08989 2.09008 2.07477 2.07479 2.65780 2.06972 2.65772 2.06997 2.65514 2.07048 2.65522 2.07045 2.67441 2.07058 2.67446 2.07062 2.06991 2.06991 2.09124 2.09139 2.08919 2.09230 2.09227 2.08876 2.88741 2.09563 2.09574 2.08930 2.08633 2.08635 2.01537 1.96594 1.89075 1.92820 1.89363 1.92784 1.85328 2.15767 2.06755 2.05712 2.15727 2.06792 2.05734 1.92951 1.92762 1.69401 1.98728 1.95250 1.95192 2.02975 1.88780 1.88771 1.90023 1.90011 1.85009 2.03274 1.88935 1.88888 1.90044 1.90166 1.84141 2.14548 2.09143 2.04625 2.14626 2.09131 2.04560 1.95192 1.91140 1.91196 1.91131 1.90990 1.86531 1.94984 1.91631 1.91568 1.91425 1.91482 1.85033 1.97838 1.84488 1.84459 1.93003 1.93058 1.93223 2.13100 2.08215 2.07003 2.13078 2.08326 2.06914 2.12078 2.07070 2.09136 2.12088 2.07058 2.09136 2.08799 2.09432 2.10083 2.08798 2.09399 2.10118 2.07747 2.10116 2.10456 2.07758 2.10150 2.10410 1.93941 1.93909 1.94375 1.87861 1.88019 1.87993 1.94098 1.94168 1.93989 1.87851 1.88000 1.87991 1.86249 1.91270 1.91294 1.94105 1.94238 1.89211 1.92261 1.93358 1.93284 1.89227 1.89222 1.88915 -1.11387 1.10151 3.13478 -3.12995 -1.02642 1.04798 0.03709 3.13333 -2.05766 1.03857 2.20226 -0.98469 -0.03170 -3.13346 2.06139 -1.04037 -2.19707 0.98436 1.06037 -1.08310 -3.07957 -1.07902 3.06069 1.06422 3.13174 0.98827 -1.00820 -1.09919 3.03688 1.04918 1.08773 -1.05939 -3.04710 3.13748 0.99036 -0.99734 -0.08637 3.06312 3.10033 -0.03337 -3.08566 0.05166 0.01321 -3.13265 0.07551 -3.07063 -3.10569 0.03135 3.09159 -0.04771 -0.01247 3.13142 2.29811 -0.85119 0.11620 -3.03309 -2.11804 1.01585 -2.29382 0.85221 -0.11091 3.03512 2.12364 -1.01352 3.13320 1.06510 -1.08187 1.11692 -0.95118 -3.09815 -1.13602 3.07906 0.93209 3.14016 1.01813 -1.02239 -1.00605 -3.12809 1.11458 1.00341 -1.11862 3.12404 3.13990 1.01215 -1.01525 -1.00193 -3.12968 1.12610 0.99818 -1.12957 3.12622 0.02695 -3.08635 -3.10719 0.06269 -0.02534 3.08682 3.11197 -0.05906 -1.04658 1.04459 3.14033 1.07551 -3.11651 -1.02078 3.11479 -1.07723 1.01851 -1.04386 1.04996 -3.13836 1.08508 -3.10428 -1.00942 3.11079 -1.07857 1.01629 0.01448 -3.13684 -3.12288 0.00899 -0.01346 3.13680 3.12585 -0.00707 0.00112 -3.14118 3.11409 -0.02821 -0.00096 3.14106 -3.11277 0.02925 -0.02157 3.12073 3.12979 -0.01110 0.02011 -3.12190 -3.13019 0.01098 3.14138 -1.04817 1.04827 1.05612 -3.13342 -1.03699 -1.05551 1.03813 3.13457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.004824 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.383379e-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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 13 6 24 4 5 7 8 9 14 10 15 9 10 13 11 26 27 12 28 29 16 17 22 30 31 23 32 33 34 35 18 36 19 37 20 38 21 39 20 40 21 41 42 43 44 45 46 47 48 49 25 50 51 52 53 54 1.8765 1.5077 1.4766 1.5407 1.5396 1.582 1.5751 1.42 1.4231 1.42 1.4234 1.5272 1.5285 1.5548 1.5429 1.1085 1.1084 1.5415 1.1089 1.1089 1.4214 1.4213 1.5438 1.1071 1.1072 1.5441 1.1059 1.106 1.0979 1.0979 1.4065 1.0952 1.4064 1.0954 1.4051 1.0957 1.4051 1.0956 1.4152 1.0957 1.4153 1.0957 1.0954 1.0954 1.1067 1.1067 1.1056 1.1072 1.1072 1.1053 1.5279 1.109 1.1089 1.1056 1.1041 1.1041 -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 = 0.0001|-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 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 6 4 4 4 5 5 7 3 3 9 3 3 10 2 2 2 9 9 10 3 3 3 11 11 26 3 3 3 12 12 28 4 4 6 5 5 6 7 7 7 22 22 30 8 8 8 23 23 32 1 1 1 6 6 34 4 4 18 5 5 19 9 9 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 11 11 11 44 44 45 12 12 12 47 47 48 2 2 2 25 25 50 24 24 24 52 52 53 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 5 7 8 7 8 8 9 14 14 10 15 15 9 10 13 10 13 13 11 26 27 26 27 27 12 28 29 28 29 29 6 16 16 6 17 17 22 30 31 30 31 31 23 32 33 32 33 33 6 34 35 34 35 35 18 36 36 19 37 37 20 38 38 21 39 39 20 40 40 21 41 41 18 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 25 50 51 50 51 51 52 53 54 53 54 54 115.4843 112.6415 108.3327 110.4778 108.5014 110.4484 106.1874 123.6282 118.4576 117.865 123.5969 118.4846 117.8816 110.5731 110.4118 97.0596 113.8653 111.8622 111.8538 116.3032 108.1654 108.153 108.8665 108.8722 106.0015 116.4528 108.2561 108.2317 108.8867 108.9592 105.5076 122.9238 119.8323 117.2423 122.9738 119.8218 117.204 111.8421 109.5171 109.545 109.518 109.425 106.8656 111.7259 109.7952 109.7528 109.6797 109.7131 106.0126 113.3369 105.7072 105.6879 110.5932 110.6262 110.6964 122.0945 119.2954 118.6097 122.0793 119.3646 118.556 121.5093 118.6475 119.8237 121.5141 118.6393 119.8252 119.6345 119.9986 120.3646 119.6336 119.9793 120.3853 119.0322 120.3885 120.5792 119.04 120.4072 120.5528 111.1296 111.0996 111.3669 107.6361 107.7207 107.7125 111.2133 111.2525 111.1452 107.6312 107.7138 107.7088 106.7132 109.5724 109.6187 111.2225 111.2819 108.4119 110.1748 110.7663 110.7564 108.4175 108.4135 108.2335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 6 6 6 5 5 7 7 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 14 14 3 3 9 9 3 3 15 15 3 3 10 10 2 2 10 10 13 13 2 2 9 9 13 13 2 2 2 9 9 9 10 10 10 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 6 6 5 5 6 6 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 4 4 36 36 5 5 37 37 9 9 38 38 10 10 39 39 14 14 40 40 15 15 41 41 2 2 2 50 50 50 51 51 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 6 6 6 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 9 10 13 25 50 51 9 14 9 14 9 14 10 15 10 15 10 15 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 6 16 6 16 18 36 18 36 6 17 6 17 19 37 19 37 4 16 4 16 4 16 5 17 5 17 5 17 1 34 35 1 34 35 1 34 35 22 30 31 22 30 31 22 30 31 23 32 33 23 32 33 23 32 33 20 38 20 38 21 39 21 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 20 40 20 40 21 41 21 41 18 42 18 42 19 43 19 43 16 42 16 42 17 43 17 43 52 53 54 52 53 54 52 53 -63.8634 63.0621 179.5684 -179.3833 -58.8597 59.9961 2.1161 179.5062 -117.9117 59.4784 126.1606 -56.4492 -1.8004 -179.5435 118.1299 -59.6131 -125.8612 56.3957 60.736 -62.0716 -176.4587 -61.8474 175.345 60.9579 179.4182 56.6105 -57.7765 -62.951 174.0352 60.1394 62.3455 -60.6683 -174.5641 179.7898 56.776 -57.1198 -4.9519 175.5152 177.6436 -1.8894 -176.7976 2.9599 0.7444 -179.4981 4.3158 -175.9328 -177.9285 1.8229 177.1386 -2.7349 -0.7346 179.3919 131.6556 -48.8001 6.6674 -173.7883 -121.364 58.1803 -131.432 48.8106 -6.3577 173.8848 121.678 -58.0795 179.5935 61.099 -61.9137 64.0488 -54.4456 -177.4583 -65.0464 176.4592 53.4464 179.9141 58.3159 -58.5862 -57.6451 -179.2433 63.8547 57.4851 -64.113 178.9849 179.9119 57.9941 -58.1575 -57.4025 -179.3202 64.5282 57.1998 -64.7179 179.1305 1.5268 -176.8616 -178.0322 3.5794 -1.4663 176.8498 178.2992 -3.3847 -59.8885 59.931 180.0059 61.7091 -178.4714 -58.3965 178.5425 -61.638 58.4369 -59.8218 60.1499 -179.826 62.1624 -177.8659 -57.8418 178.2247 -61.8036 58.2205 0.8256 -179.7255 -178.9334 0.5155 -0.7706 179.7268 179.1038 -0.3987 0.0648 -179.9744 178.4346 -1.6046 -0.0597 179.9727 -178.3562 1.6762 -1.2259 178.8134 179.3272 -0.6335 1.1642 -178.8682 -179.3353 0.6322 180.0455 -60.0007 60.1031 60.5852 -179.461 -59.3573 -60.4044 59.5494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6984999999998 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-0.05961 -0.12485 -0.02999 0.03106 0.02841 0.02416 0.01396 -0.00359 0.00686 -0.02200 -0.02566 -0.00134 -0.00565 0.00483 -0.00556 -0.00617 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 1 0.5338 -0.2416 -2.3148 2.3878 -150.3092 -149.5902 -163.0006 3.2704 4.9570 -4.0730 3.9908 4.7098 -8.7006 3.2704 4.9570 -4.0730 -16.2062 -29.9252 -79.0162 -5.1155 -10.7727 -25.7245 2.3288 -16.9378 -25.7633 4.3282 -3325.1663 -3507.7489 -3264.2354 188.2310 144.5553 203.8792 -163.3887 84.1640 -119.9508 -1129.7067 -1086.2249 -1140.7603 7.8193 7.3196 0.9952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6984999999998 AuxInfo=1/0/N:22,23,25,11,12,24,18,19,20,21,14,15,16,17,7,8,13,4,5,9,10,3,6,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:54ClOCC3C3CCCC3C3CCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s3;s3;s4s6;s5s6;s7;s8;s1s6;s4;s5;s9;s10;s14;s15;s16s18;s17s19;s11;s12;s2;s24;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2126671 0.1967012 0.1965455 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= 305 305 306 307 307 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 22578 NPrTT= 112239 LenC2= 20430 LenP2D= 63482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.71D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 304 305 305 307 307 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1427.22996729899 -1427.39337680456 -0.163409505567 -1427.69297939124 -0.299602586685 -1427.69248955096 0.000489840281 -1427.70526025456 -0.012770703599 -1427.70566977244 -0.000409517878 -1427.70573484271 -0.000065070275 -1427.70574841559 -0.000013572877 -1427.70527427592 0.000474139665 -1427.70528035304 -0.000006077116 -1427.70527781258 0.000002540462 -1427.70528093411 -0.000003121536 -1427.70528099808 -0.000000063967 -1427.70528099875 -0.000000000674 -1427.70528099882 -0.000000000069 -1427.70528099890 -0.000000000079 -1427.70528099894 -0.000000000038 -1427.70528100 17 1.422391784236e+03 -8.511292519085e+03 3.076602346820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09995540e-01 -9.50551747e-02 -9.10705306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022331650 0.019162654 0.022596172 0.007136565 -0.012512108 0.011370088 -0.005991713 0.004981199 -0.002658526 -0.006821780 0.000472281 -0.002406263 0.000441478 0.007204750 -0.002275217 0.000652348 0.001690306 0.004693879 0.000025130 0.000915688 -0.002774546 -0.001851784 0.001642308 0.000979390 -0.001907248 -0.003098798 0.003000245 0.003391523 0.000821678 0.002674316 0.002616815 -0.002348849 0.000877197 0.000170330 -0.000472445 0.001972788 0.022264392 -0.020621846 -0.004607852 -0.003812580 0.001684763 -0.003235194 -0.001917114 0.003702677 -0.003425549 0.004038212 -0.004999280 0.004945928 0.004728674 -0.004358713 0.005262992 0.002601656 0.009941486 -0.002451378 -0.009572044 -0.002498122 -0.003346373 0.008734375 0.001732179 0.002920193 -0.001439081 -0.008885445 0.002119286 0.002708197 -0.002600963 -0.002960467 -0.001068334 0.000658270 0.004846326 0.003029438 -0.002654498 0.000238606 0.002649170 -0.003891154 -0.003611682 0.000857419 0.001686111 0.000461390 -0.000385775 -0.001224610 0.000581357 -0.000568109 -0.000208025 -0.000238353 0.000357717 0.000371123 -0.000180796 -0.005025731 0.007066210 -0.006612364 -0.000995016 -0.000505204 -0.000031833 -0.002510827 -0.000257675 -0.001854416 0.000152822 0.002722069 -0.001399300 -0.003616139 0.000725269 -0.003635130 -0.000605544 0.003874056 -0.003297804 -0.001230425 0.002154695 -0.002291782 -0.002206496 0.001156375 -0.002141113 0.001541144 -0.001721932 0.001004028 0.001573138 -0.001365240 0.000929379 0.001361902 0.004541039 -0.001271501 -0.004425428 -0.001342660 -0.001702787 0.005003491 0.001405214 0.001563085 -0.001361354 -0.005198515 0.001120454 -0.005841373 -0.003154028 -0.000875426 -0.000261311 0.006506238 -0.002824282 0.005215781 -0.003316252 -0.002940428 0.002079116 0.006734948 -0.002785083 -0.006409506 -0.002055997 -0.003586468 -0.001232308 0.000644244 0.006198775 0.006687504 -0.004655655 0.003265239 0.001758519 0.000680803 -0.007652529 0.002897425 -0.001297260 -0.006755270 0.003630762 0.001458622 0.002335239 -0.004916373 -0.001091983 -0.000126639 0.022596172 0.005269143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.72497631908 -1427.72500115678 -0.000024837699 -1427.72500085137 0.000000305407 -1427.72500128994 -0.000000438570 -1427.72500130071 -0.000000010769 -1427.72500130287 -0.000000002166 -1427.72500130321 -0.000000000338 -1427.72500130314 0.000000000072 -1427.72500130 8 1.421218384350e+03 -8.397469206353e+03 3.020403638863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 V V V V V V V V -100.679335 -18.763143 -9.974895 -9.948551 -9.936584 -9.924413 -9.916542 -9.916392 -9.914515 -9.914313 -9.907427 -9.907288 -9.905840 -9.905666 -9.903843 -9.903690 -9.903158 -9.902944 -9.894317 -9.889862 -9.887158 -9.885525 -9.881074 -9.874733 -9.872440 -9.158146 -6.983924 -6.970314 -6.969953 -0.928901 -0.800628 -0.775648 -0.766218 -0.743054 -0.716197 -0.699004 -0.684334 -0.679769 -0.673874 -0.672692 -0.645234 -0.631298 -0.600571 -0.577862 -0.571415 -0.555098 -0.547186 -0.535395 -0.534550 -0.509123 -0.504448 -0.486149 -0.478053 -0.455279 -0.427310 -0.418364 -0.416373 -0.412218 -0.409232 -0.401945 -0.401857 -0.399391 -0.386974 -0.386550 -0.379844 -0.373424 -0.366494 -0.359482 -0.352911 -0.350083 -0.341718 -0.340104 -0.333941 -0.327923 -0.323995 -0.323684 -0.318724 -0.317535 -0.312928 -0.310526 -0.306384 -0.304826 -0.289817 -0.285053 -0.276529 -0.273786 -0.269371 -0.269350 -0.260791 -0.243576 -0.242870 -0.226575 -0.224766 -0.222558 -0.214271 -0.208026 -0.054819 -0.041031 -0.038015 -0.033872 -0.015098 0.065173 0.073176 0.076953 0.092018 0.095047 0.096116 0.096300 0.098837 0.101977 0.105538 0.108175 0.116414 0.123137 0.129918 0.131637 0.136304 0.137549 0.142038 0.142532 0.145107 0.154518 0.160018 0.162316 0.166599 0.167152 0.171643 0.175361 0.177075 0.181453 0.182158 0.186912 0.192504 0.196978 0.197436 0.200733 0.206647 0.209176 0.211193 0.211275 0.218750 0.222351 0.227191 0.233205 0.233982 0.237941 0.246993 0.252050 0.259944 0.265864 0.266871 0.268100 0.270095 0.273577 0.275702 0.280063 0.284287 0.287036 0.291239 0.293780 0.298511 0.303947 0.307384 0.311119 0.322784 0.327214 0.329721 0.342494 0.343502 0.351206 0.359826 0.369947 0.371491 0.373143 0.389355 0.393512 0.395206 0.399282 0.400004 0.403190 0.409581 0.409823 0.420665 0.421966 0.431275 0.433802 0.436623 0.438153 0.451850 0.455762 0.459890 0.468146 0.477218 0.477663 0.488883 0.496292 0.497306 0.510470 0.516370 0.525443 0.533147 0.537641 0.546026 0.554487 0.567230 0.582408 0.589228 0.598529 0.600945 0.605091 0.629033 0.630040 0.639267 0.641803 0.650947 0.666021 0.669440 0.685291 0.697114 0.704525 0.724484 0.729067 0.741343 0.748297 0.754618 0.771148 0.824977 0.861464 0.864412 0.877475 0.883080 0.888300 0.900652 0.918507 0.925492 0.926375 0.928774 0.940668 0.948943 0.955012 0.971869 0.980960 0.982681 0.998565 1.002112 1.017669 1.024900 1.043742 1.053901 1.054538 1.057939 1.072199 1.079529 1.081566 1.089989 1.098951 1.104014 1.104858 1.117268 1.119872 1.133604 1.145274 1.172680 1.180275 1.186013 1.200267 1.209765 1.235971 1.252679 1.260824 1.267305 1.275699 1.276606 1.322600 1.333616 1.344503 1.363460 1.370907 1.392732 1.395666 1.402215 1.440950 1.454653 1.528770 1.539868 1.587123 1.791199 5.928741 5.946005 5.996201 8.742811 22.320081 22.441219 22.510192 22.538292 22.567036 22.583643 22.590764 22.596182 22.601855 22.610278 22.638096 22.657270 22.662862 22.685011 22.691393 22.696540 22.697969 22.761178 22.761928 22.777359 22.804569 22.807645 22.834037 41.577095 217.625002 137.017050 29.117350 15.957758 15.955628 15.959223 15.957453 15.953240 15.953257 15.952498 15.952477 15.955126 15.955134 15.955217 15.955219 15.953446 15.953470 15.953508 15.953500 15.956781 15.956828 15.957760 15.956472 15.957520 15.957804 15.957604 21.398219 20.479449 20.497104 20.497731 2.396561 1.505099 1.489384 2.160441 1.481841 1.939104 1.341948 1.476460 1.582810 1.568975 1.654123 1.561218 1.823689 1.397416 1.535482 1.509647 1.462646 1.563711 1.366726 1.469509 1.357971 1.348510 1.490172 1.048025 1.355608 1.247902 1.236605 1.104140 1.307326 0.984190 1.241427 1.095620 1.064506 1.124453 1.185427 1.302115 1.172422 1.180705 1.623197 1.340928 1.061239 1.258295 1.270362 1.005070 1.557113 1.168793 1.350052 1.358184 1.102060 1.196890 1.191976 1.286877 1.246325 1.238013 1.221884 1.326328 1.646383 1.320165 1.197594 1.782091 2.308486 2.212140 1.377748 1.248372 1.215017 1.298153 2.081716 1.462936 1.562100 1.459065 1.433664 2.500996 1.747402 1.169388 1.138175 1.585088 1.164819 1.220089 1.119581 1.091033 1.277130 1.797705 1.246591 1.255266 1.293468 1.156646 1.189714 1.053714 1.212727 1.190695 1.365793 1.204025 1.196725 1.226673 1.470940 1.242310 1.229917 1.142046 1.015400 1.172911 0.976915 1.563263 1.036174 1.439700 1.224494 1.299168 1.548973 1.250611 1.448513 1.259376 1.535189 1.224015 1.586900 1.256147 1.214110 1.560424 1.386613 1.426955 1.285219 1.467294 1.379455 1.586849 1.616386 1.555362 1.240487 1.448238 1.261675 1.179157 1.656531 1.179390 1.270062 1.447529 1.551445 1.446465 1.590744 1.632935 1.965046 1.918528 1.807618 1.403162 2.021195 1.970895 1.591960 1.935170 1.798072 1.848329 2.394954 2.547486 1.811817 1.717729 2.291778 1.651039 1.734810 2.320988 1.765569 1.678833 2.139488 1.635500 2.439511 2.093505 1.552369 2.391804 2.086056 1.880394 2.168259 2.092130 1.764443 1.800211 2.265717 2.062597 2.220683 1.998817 2.289169 1.904605 2.150874 1.836878 1.818745 2.457976 1.928314 2.146012 1.900004 2.670473 2.897105 3.116630 2.457893 2.316893 1.918293 2.110078 2.304827 2.270810 3.078148 2.696877 2.655722 2.321815 2.829918 2.294351 2.329369 2.568575 2.967922 2.598839 2.469219 3.054787 2.986215 3.102929 3.086519 2.652412 2.742684 2.660340 2.916982 3.045205 2.802578 2.637746 2.966066 3.004543 2.989707 2.786694 2.883272 3.013921 3.002531 2.821549 2.632502 3.038944 2.594992 2.651826 2.621520 2.760215 2.826723 2.641865 2.610531 2.740974 2.846771 2.671363 2.804128 2.970350 2.542074 2.672833 2.646537 2.873281 2.594178 2.696459 2.723574 2.740608 2.660605 2.680203 3.303496 2.839561 3.169467 3.063197 2.797315 2.884048 2.864411 3.286217 3.530695 3.500061 2.925586 3.072993 3.368400 5.337413 16.517253 16.567586 16.514336 34.797803 57.407885 57.407477 57.407981 57.409480 57.410785 57.411678 57.396479 57.401791 57.410091 57.397080 57.382183 57.400161 57.392504 57.394761 57.382203 57.401354 57.385556 57.410149 57.404593 57.401314 57.394441 57.420315 57.389586 105.843233 561.801428 1.421218384350D+03 PT12051.100S 2018-04-11T13:25:30.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S 0.74381 1.22406 0.97392 1.01122 1.08327 0.91736 1.79336 1.79518 1.80023 0.22783 0.22769 0.22750 0.80657 0.82966 0.89098 0.74314 0.78063 0.91980 1.13233 0.85936 0.93520 0.93586 1.18209 1.19824 1.05285 0.35798 0.39469 0.24088 1.17427 0.81364 0.71164 0.68041 0.87222 0.87053 0.87045 0.02119 0.02261 -0.05953 1.17434 0.81361 0.74828 0.47428 0.88614 0.90755 0.81030 -0.10069 -0.10190 0.06200 1.17434 0.81360 0.74910 0.45867 0.89585 0.89486 0.81182 -0.06583 -0.11393 0.03977 1.17439 0.81349 0.72805 0.69435 0.82528 0.83769 0.87935 0.04805 0.05688 -0.01006 1.17432 0.81401 0.72145 0.67901 0.89741 0.91029 0.84557 0.15319 0.18536 0.08569 1.17431 0.81403 0.72150 0.67760 0.88343 0.88626 0.88601 0.15670 0.15964 0.11429 1.17429 0.81362 0.74680 0.44443 0.90617 0.88598 0.83124 -0.06820 -0.06896 0.04085 1.17430 0.81362 0.74669 0.44650 0.87892 0.91527 0.82771 -0.02586 -0.08849 0.05802 1.17425 0.81417 0.72172 0.61860 0.89275 0.90325 0.87367 0.14013 0.14836 0.04113 1.17425 0.81421 0.72120 0.62171 0.90260 0.90700 0.86280 0.12278 0.13380 0.09002 1.17437 0.81387 0.72520 0.84856 0.86939 0.89085 0.86821 0.19810 0.21668 0.13908 1.17431 0.81392 0.75076 0.53588 0.90993 0.91388 0.81966 0.11035 0.13757 0.23883 1.17431 0.81392 0.75104 0.53506 0.90333 0.92055 0.81916 0.14763 0.10146 0.25052 1.17433 0.81390 0.75158 0.54602 0.91000 0.91829 0.80957 0.14571 0.09402 0.24212 1.17433 0.81389 0.75240 0.54368 0.90675 0.92012 0.81051 0.08186 0.13711 0.24020 1.17437 0.81406 0.75258 0.54677 0.90189 0.92143 0.80278 0.04993 0.15520 0.17206 1.17437 0.81406 0.75266 0.54548 0.91016 0.91224 0.80374 0.16190 0.03510 0.18050 1.17436 0.81409 0.75168 0.54439 0.91724 0.90590 0.80725 0.15520 0.02493 0.17996 1.17436 0.81408 0.75156 0.54660 0.89588 0.92779 0.80724 0.04189 0.15247 0.16920 1.17422 0.81431 0.72466 0.69085 0.92271 0.92173 0.87770 0.23548 0.22998 0.14246 1.17422 0.81431 0.72519 0.68582 0.89851 0.90088 0.92100 0.18638 0.19163 0.23119 1.17438 0.81412 0.74883 0.59946 0.94750 0.92541 0.72570 0.14621 0.05543 0.05378 1.17420 0.81429 0.72684 0.68796 0.92771 0.87333 0.92889 0.22635 0.13715 0.22273 0.51636 0.27482 0.51572 0.27812 0.51684 0.28350 0.51669 0.28551 0.51744 0.28556 0.51338 0.26699 0.51214 0.26365 0.51215 0.26362 0.50904 0.20468 0.50884 0.20462 0.52115 0.23311 0.52116 0.23229 0.51828 0.20989 0.51791 0.21013 0.51985 0.25009 0.51992 0.25001 0.51999 0.24817 0.52009 0.24735 0.51486 0.26974 0.51499 0.27123 0.51528 0.26542 0.51575 0.27586 0.51577 0.27566 0.51490 0.26163 0.51815 0.28421 0.51805 0.26802 0.51276 0.28088 0.51046 0.26115 0.51297 0.25550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.003780 -0.289475 0.022578 0.326093 0.341760 -0.047462 -0.466290 -0.473761 0.293797 0.253309 -0.328027 -0.350367 -0.744315 -0.405088 -0.416980 -0.405530 -0.380858 -0.291066 -0.290213 -0.275003 -0.281086 -0.734105 -0.729125 -0.190820 -0.719460 0.208827 0.206164 0.199666 0.197799 0.197002 0.219630 0.224213 0.224234 0.286274 0.286540 0.245740 0.246556 0.271831 0.271958 0.230059 0.230070 0.231833 0.232552 0.215404 0.213777 0.219298 0.208388 0.208564 0.223477 0.197642 0.213934 0.206358 0.228392 0.231537 0.00000 -9.92441 -9.91654 -9.91639 -9.91452 -9.91431 -9.90743 -9.90729 -9.90584 -9.90567 -9.90384 -9.90369 -9.90316 -9.90294 -9.89432 -9.88986 -9.88716 -9.88552 -9.88107 -9.87473 -9.87244 -9.15815 -6.98392 -6.97031 -6.96995 -0.92890 -0.80063 -0.77565 -0.76622 -0.74305 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0.26687 0.26810 0.27010 0.27358 0.27570 0.28006 0.28429 0.28704 0.29124 0.29378 0.29851 0.30395 0.30738 0.31112 0.32278 0.32721 0.32972 0.34249 0.34350 0.35121 0.35983 0.36995 0.37149 0.37314 0.38935 0.39351 0.39521 0.39928 0.40000 0.40319 0.40958 0.40982 0.42067 0.42197 0.43128 0.43380 0.43662 0.43815 0.45185 0.45576 0.45989 0.46815 0.47722 0.47766 0.48888 0.49629 0.49731 0.51047 0.51637 0.52544 0.53315 0.53764 0.54603 0.55449 0.56723 0.58241 0.58923 0.59853 0.60095 0.60509 0.62903 0.63004 0.63927 0.64180 0.65095 0.66602 0.66944 0.68529 0.69711 0.70453 0.72448 0.72907 0.74134 0.74830 0.75462 0.77115 0.82498 0.86146 0.86441 0.87748 0.88308 0.88830 0.90065 0.91851 0.92549 0.92638 0.92877 0.94067 0.94894 0.95501 0.97187 0.98096 0.98268 0.99857 1.00211 1.01767 1.02490 1.04374 1.05390 1.05454 1.05794 1.07220 1.07953 1.08157 1.08999 1.09895 1.10401 1.10486 1.11727 1.11987 1.13360 1.14527 1.17268 1.18028 1.18601 1.20027 1.20976 1.23597 1.25268 1.26082 1.26731 1.27570 1.27661 1.32260 1.33362 1.34450 1.36346 1.37091 1.39273 1.39567 1.40221 1.44095 1.45465 1.52877 1.53987 1.58712 1.79120 5.92874 5.94601 5.99620 8.74281 22.32008 22.44122 22.51019 22.53829 22.56704 22.58364 22.59076 22.59618 22.60185 22.61028 22.63810 22.65727 22.66286 22.68501 22.69139 22.69654 22.69797 22.76118 22.76193 22.77736 22.80457 22.80765 22.83404 41.57710 217.62500 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 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0.24094 1.17434 0.81395 0.75043 0.55046 0.89534 0.91162 0.81906 0.13927 0.11017 0.24382 1.17436 0.81393 0.75123 0.55966 0.90418 0.91090 0.80633 0.13171 0.08625 0.24315 1.17436 0.81393 0.75120 0.55911 0.90016 0.91161 0.80982 0.08311 0.13524 0.24266 1.17440 0.81409 0.75267 0.55389 0.89572 0.91213 0.79996 0.05549 0.15304 0.17217 1.17440 0.81409 0.75268 0.55379 0.90322 0.90178 0.80280 0.16279 0.03917 0.17817 1.17439 0.81411 0.75148 0.55642 0.91325 0.89555 0.80355 0.15505 0.03128 0.18091 1.17439 0.81411 0.75145 0.55659 0.88805 0.91963 0.80463 0.05010 0.14748 0.17042 1.17426 0.81434 0.72346 0.69775 0.91656 0.91588 0.86764 0.23042 0.22942 0.13955 1.17426 0.81434 0.72417 0.69314 0.89115 0.89087 0.91646 0.18492 0.18492 0.23256 1.17441 0.81420 0.74594 0.61070 0.93114 0.93570 0.71844 0.10614 0.10465 0.05404 1.17422 0.81433 0.72509 0.69338 0.89836 0.89581 0.92231 0.18467 0.18036 0.21550 0.51524 0.28785 0.51529 0.28738 0.51563 0.29315 0.51565 0.29316 0.51483 0.27479 0.51460 0.27454 0.51300 0.26277 0.51304 0.26330 0.51160 0.20286 0.51170 0.20269 0.51882 0.24375 0.51873 0.24355 0.51629 0.21912 0.51633 0.21904 0.51645 0.25696 0.51644 0.25699 0.51624 0.25515 0.51624 0.25502 0.51083 0.28003 0.51079 0.28012 0.51120 0.27129 0.51111 0.28436 0.51112 0.28436 0.51105 0.26693 0.51566 0.27807 0.51575 0.27793 0.50786 0.28575 0.50906 0.26645 0.50908 0.26653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.050601 -0.295012 -0.007102 0.336141 0.336957 -0.040153 -0.415527 -0.419051 0.262824 0.258579 -0.356664 -0.373803 -0.689902 -0.407068 -0.408474 -0.381697 -0.381188 -0.283557 -0.282911 -0.275987 -0.276837 -0.709286 -0.706807 -0.195358 -0.704029 0.196910 0.197323 0.191216 0.191196 0.210381 0.210865 0.224237 0.223658 0.285534 0.285612 0.237436 0.237729 0.264592 0.264638 0.226592 0.226579 0.228607 0.228741 0.209140 0.209091 0.217513 0.204529 0.204517 0.222013 0.206265 0.206323 0.206394 0.224494 0.224390 0.00000 2.22001481e-01 -1.55514630e-01 -1.07991694e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5643 -0.3953 -2.7449 2.8300 -149.4709 -148.9371 -164.8139 3.1238 4.8248 -3.7777 4.9364 5.4702 -10.4066 3.1238 4.8248 -3.7777 -12.8649 -23.3062 -99.9190 -4.3104 -7.8732 -30.3988 2.4216 -15.1541 -30.2365 4.2791 -3568.8171 -3560.9787 -3529.8919 254.1562 125.6232 268.0973 -113.5234 52.0169 -57.3944 -1179.5938 -1165.2584 -1182.8368 28.8526 -15.9838 16.7497 0 -1427.7250013 9.246E-9 2.59E-5 3.6700798,4.0669717,-7.7370515,2.3224966,3.587094,-2.808597 C01 [X(C23H29Cl1O1)] 0.2220015 -0.1555146 -1.0799169 @ 0.000052076 -0.000026180 0.000005451 0.000028328 0.000095315 0.000039838 -0.000012197 -0.000028454 -0.000001921 0.000026852 0.000003428 -0.000027404 0.000024344 0.000023866 0.000025572 -0.000009317 -0.000144618 -0.000079770 -0.000015326 0.000016693 -0.000018590 -0.000013706 -0.000001064 0.000036121 -0.000000827 0.000046337 -0.000037904 0.000003786 0.000017003 0.000028776 0.000027993 -0.000029997 0.000058486 0.000015174 -0.000028650 -0.000035889 -0.000036866 0.000010242 0.000069217 -0.000003303 -0.000006784 0.000017160 0.000012866 -0.000022714 0.000021765 0.000025478 0.000040236 -0.000006444 -0.000019160 0.000010505 0.000005896 -0.000018722 0.000017655 -0.000019997 0.000001923 -0.000015188 0.000011392 -0.000000157 -0.000001439 -0.000012533 0.000006972 -0.000011513 0.000020573 -0.000008203 -0.000018109 -0.000055644 -0.000034911 0.000021604 0.000007625 -0.000047646 -0.000034673 -0.000032768 0.000053496 0.000002786 0.000053998 -0.000024309 -0.000014886 -0.000002414 -0.000004492 -0.000017768 -0.000001183 0.000005266 -0.000005832 0.000005697 -0.000003715 0.000004542 -0.000011463 -0.000020659 -0.000013212 -0.000006643 -0.000023740 -0.000006566 -0.000008762 -0.000012839 0.000004689 -0.000010398 -0.000002984 0.000012785 0.000005827 0.000014406 0.000030977 -0.000010745 -0.000001432 0.000018782 -0.000014213 -0.000009959 0.000011271 -0.000008861 0.000001752 -0.000018377 0.000005416 -0.000000923 0.000008881 -0.000020520 0.000024872 0.000003249 0.000021397 -0.000022866 0.000001844 -0.000021188 0.000013158 -0.000004861 0.000018444 -0.000011047 0.000011590 -0.000016048 0.000022027 0.000003235 0.000020781 -0.000004330 -0.000019871 0.000017902 -0.000024546 -0.000020578 -0.000001892 -0.000011614 0.000008045 0.000007319 -0.000009933 -0.000017449 -0.000005068 0.000007551 -0.000008386 0.000005951 0.000000310 -0.000002602 -0.000016070 0.000039573 0.000004224 -0.000006819 0.000008968 0.000049986 0.000007081 -0.000007368 0.000017095 -0.000004506 -0.000004426 -0.000004164 -0.000026810 0.000004355 0.000027069 0.000004780 327.6984999999998 AuxInfo=1/0/N:22,23,25,11,12,24,18,19,20,21,14,15,16,17,7,8,13,4,5,9,10,3,6,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:54ClOCC3C3CCCC3C3CCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s3;s3;s4s6;s5s6;s7;s8;s1s6;s4;s5;s9;s10;s14;s15;s16s18;s17s19;s11;s12;s2;s24;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000291220 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H29ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.6984999999998 0 1 AuxInfo=1/0/N:22,23,25,11,12,24,18,19,20,21,14,15,16,17,7,8,13,4,5,9,10,3,6,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:54ClOCC3C3CCCC3C3CCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s3;s3;s4s6;s5s6;s7;s8;s1s6;s4;s5;s9;s10;s14;s15;s16s18;s17s19;s11;s12;s2;s24;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25408.inp" -scrdir="/scratch/" chk=000291220-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 000291220 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000416 0.000093 0.061082 0.014003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.184859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2528.1221110887 316 728 316 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H29ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6984999999998 AuxInfo=1/0/N:22,23,25,11,12,24,18,19,20,21,14,15,16,17,7,8,13,4,5,9,10,3,6,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:54ClOCC3C3CCCC3C3CCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s3;s3;s4s6;s5s6;s7;s8;s1s6;s4;s5;s9;s10;s14;s15;s16s18;s17s19;s11;s12;s2;s24;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2126670 0.1967012 0.1965455 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= 22578 NPrTT= 112239 LenC2= 20430 LenP2D= 63482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.71D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 304 304 305 306 307 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1427.27276208022 -1427.42244706031 -0.149684980091 -1427.70551922827 -0.283072167957 -1427.70363093583 0.001888292433 -1427.72407355865 -0.020442622820 -1427.72492794610 -0.000854387451 -1427.72502494246 -0.000096996357 -1427.72504162823 -0.000016685767 -1427.72504538495 -0.000003756721 -1427.72505159355 -0.000006208604 -1427.72505091343 0.000000680120 -1427.72505184524 -0.000000931812 -1427.72505186565 -0.000000020405 -1427.72505186665 -0.000000000998 -1427.72505186667 -0.000000000025 -1427.72505186677 -0.000000000103 -1427.72505187 16 1.421218250680e+03 -8.397468903397e+03 3.020403489762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652324 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= 830000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 4.44D+02 7.58D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 9.32D+01 1.42D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 3.59D-01 5.47D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.28D-04 7.41D-04. 92 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 2.08D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.52D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 6.10D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 748 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.453 22.432 220.489 1.559 -4.552 276.563 442.109 98.749 383.177 7.453 -9.490 505.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16549.700S 2018-04-11T14:34:48.000+02:00 -100.67938 -18.76314 -9.97489 -9.94856 -9.93658 -9.92442 -9.91654 -9.91639 -9.91451 -9.91431 -9.90741 -9.90729 -9.90582 -9.90567 -9.90383 -9.90369 -9.90315 -9.90294 -9.89432 -9.88986 -9.88716 -9.88552 -9.88107 -9.87472 -9.87243 -9.15818 -6.98396 -6.97035 -6.96999 -0.92890 -0.80062 -0.77564 -0.76623 -0.74305 -0.71620 -0.69900 -0.68433 -0.67976 -0.67387 -0.67269 -0.64523 -0.63130 -0.60057 -0.57786 -0.57141 -0.55510 -0.54719 -0.53539 -0.53455 -0.50912 -0.50444 -0.48615 -0.47805 -0.45528 -0.42731 -0.41837 -0.41637 -0.41221 -0.40923 -0.40194 -0.40185 -0.39939 -0.38698 -0.38655 -0.37984 -0.37342 -0.36649 -0.35949 -0.35291 -0.35008 -0.34171 -0.34010 -0.33394 -0.32793 -0.32399 -0.32368 -0.31872 -0.31753 -0.31292 -0.31052 -0.30638 -0.30483 -0.28982 -0.28505 -0.27653 -0.27378 -0.26937 -0.26935 -0.26079 -0.24361 -0.24289 -0.22657 -0.22477 -0.22256 -0.21427 -0.20803 -0.05481 -0.04103 -0.03801 -0.03387 -0.01511 0.06518 0.07318 0.07695 0.09202 0.09506 0.09612 0.09629 0.09884 0.10198 0.10553 0.10817 0.11642 0.12314 0.12992 0.13164 0.13630 0.13755 0.14204 0.14253 0.14512 0.15452 0.16002 0.16232 0.16660 0.16717 0.17164 0.17538 0.17708 0.18146 0.18216 0.18691 0.19251 0.19698 0.19744 0.20074 0.20665 0.20918 0.21117 0.21128 0.21875 0.22236 0.22720 0.23320 0.23399 0.23794 0.24701 0.25205 0.25995 0.26585 0.26688 0.26810 0.27010 0.27358 0.27571 0.28004 0.28425 0.28703 0.29123 0.29373 0.29853 0.30395 0.30739 0.31114 0.32280 0.32721 0.32970 0.34250 0.34350 0.35122 0.35981 0.36997 0.37148 0.37313 0.38935 0.39352 0.39520 0.39927 0.40001 0.40319 0.40961 0.40984 0.42065 0.42197 0.43124 0.43379 0.43663 0.43817 0.45187 0.45576 0.45988 0.46817 0.47722 0.47765 0.48889 0.49627 0.49731 0.51046 0.51633 0.52545 0.53315 0.53762 0.54604 0.55450 0.56722 0.58237 0.58922 0.59850 0.60095 0.60506 0.62904 0.63004 0.63926 0.64177 0.65095 0.66599 0.66943 0.68525 0.69712 0.70452 0.72449 0.72906 0.74135 0.74831 0.75458 0.77111 0.82494 0.86148 0.86441 0.87746 0.88307 0.88829 0.90066 0.91851 0.92549 0.92638 0.92876 0.94067 0.94895 0.95501 0.97187 0.98092 0.98267 0.99857 1.00211 1.01768 1.02490 1.04375 1.05391 1.05453 1.05794 1.07220 1.07954 1.08157 1.08999 1.09895 1.10402 1.10486 1.11727 1.11987 1.13359 1.14527 1.17267 1.18028 1.18604 1.20026 1.20978 1.23597 1.25267 1.26084 1.26732 1.27570 1.27660 1.32256 1.33362 1.34448 1.36344 1.37090 1.39272 1.39567 1.40221 1.44095 1.45463 1.52875 1.53984 1.58712 1.79117 5.92872 5.94594 5.99612 8.74278 22.32009 22.44123 22.51020 22.53829 22.56704 22.58365 22.59077 22.59619 22.60186 22.61028 22.63810 22.65727 22.66287 22.68501 22.69139 22.69654 22.69797 22.76118 22.76193 22.77736 22.80457 22.80764 22.83404 41.57710 217.62496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.050426 -0.294958 -0.007068 0.336060 0.336954 -0.040050 -0.415679 -0.419230 0.262476 0.258648 -0.356524 -0.373801 -0.689908 -0.406989 -0.408394 -0.381631 -0.381245 -0.283536 -0.282939 -0.276001 -0.276817 -0.709210 -0.706738 -0.195577 -0.703881 0.196953 0.197366 0.191209 0.191256 0.210341 0.210841 0.224213 0.223687 0.285548 0.285640 0.237436 0.237720 0.264586 0.264650 0.226590 0.226602 0.228627 0.228711 0.209107 0.209063 0.217495 0.204512 0.204488 0.221993 0.206276 0.206330 0.206376 0.224478 0.224370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C C C C C C C C C C C C C C -0.050426 -0.294958 -0.007068 0.336060 0.336954 -0.040050 -0.021360 -0.036765 0.262476 0.258648 0.064658 0.074099 -0.118720 -0.169553 -0.170675 -0.117045 -0.116594 -0.056946 -0.056338 -0.047374 -0.048106 -0.073545 -0.075745 0.217028 -0.048657 0.00000 -4.21506676e-01 1.02611566e+00 9.29203650e-02 2.51452522e+02 2.24318724e+01 2.20488682e+02 1.55920524e+00 -4.55179564e+00 2.76562833e+02 -8.5022 -0.0008 0.0008 0.0019 2.9711 10.0536 37.4983 52.2441 55.2663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4034 52.2102 55.2106 57.2960 59.4275 62.2845 84.7492 87.4434 89.5060 93.1247 99.8957 103.4952 111.3299 170.9342 206.2367 219.5930 223.4053 226.3970 233.5254 237.7903 265.0650 279.5393 280.6444 299.6256 309.6018 312.0983 323.6499 351.7685 357.0139 361.6981 402.0425 435.7864 465.4060 500.2994 516.2629 539.4043 591.3997 601.7101 621.6308 625.7987 650.0340 663.3912 700.3130 732.0699 736.9535 742.7939 764.5494 768.0186 770.3254 778.6875 796.7860 817.3116 838.3147 857.1630 863.4640 867.2837 880.3917 884.9330 918.1236 918.8884 932.8838 955.7931 958.5114 972.3140 989.1374 990.6018 992.0747 1019.6104 1038.3134 1041.3787 1047.6072 1049.4201 1050.4923 1068.5310 1087.1281 1093.0374 1110.6709 1115.4481 1116.2467 1130.1749 1140.7074 1144.3749 1152.7476 1175.7500 1178.9358 1180.0171 1198.2062 1212.9258 1234.8532 1244.6103 1252.2708 1263.3729 1277.5926 1283.2870 1285.7283 1295.0507 1299.6158 1307.9104 1330.3796 1344.2235 1362.3521 1363.2546 1369.5677 1385.0225 1386.3613 1388.2586 1393.0044 1434.0451 1439.0596 1447.8291 1459.3870 1461.6447 1467.1699 1471.1929 1474.9855 1475.6262 1477.2433 1479.3447 1480.2590 1484.8862 1486.2226 1489.1272 1494.1511 1577.1581 1597.3874 1609.7894 1616.2777 2958.3764 2965.7911 2968.5165 2970.0287 2974.5455 2984.5244 2990.1040 2999.0422 3010.9075 3013.9993 3018.0111 3039.5921 3042.1144 3069.2222 3070.4358 3070.8079 3071.5782 3076.8381 3087.3842 3095.4994 3121.2643 3122.8432 3130.5061 3131.6125 3142.7562 3144.5711 3160.9200 3161.7190 3162.3409 5.1221 3.6086 4.0313 3.8827 4.5033 3.2084 1.8982 3.2490 1.9900 3.5416 1.8644 4.6712 2.5607 4.3694 1.8952 1.2736 3.3006 1.3013 3.5120 1.5249 3.2399 3.9749 3.4566 2.3594 3.8236 4.6206 2.6185 2.9690 5.6836 3.6814 6.1254 3.6675 3.9538 3.0896 4.3116 3.5268 4.4755 3.6031 5.9467 4.1217 2.9651 5.8156 6.3228 1.2639 1.3375 4.8611 2.0901 1.8968 1.3837 2.1663 1.8060 1.1046 2.3076 2.7137 1.2446 1.9221 1.4876 1.8089 1.6314 1.5984 4.0660 1.4565 1.4257 2.1809 1.3325 1.3416 5.5514 3.0233 3.3599 4.6764 2.1268 2.5433 2.6948 2.9281 2.6247 1.3719 2.5476 1.9203 1.9711 2.5111 1.3981 1.2647 1.6572 3.3038 1.0822 1.0662 3.6391 1.6942 1.2906 1.3039 1.2145 1.2108 1.3067 1.5270 1.4682 1.1196 1.3809 1.9832 1.4772 1.4752 1.2973 1.5103 10.4780 4.4179 1.3379 1.2542 1.2595 2.1918 2.4002 1.0974 1.0413 1.0754 1.0684 1.0668 1.0545 1.0958 1.0621 2.1018 1.0886 1.1191 1.5267 1.3665 1.0844 7.1698 7.8122 6.0050 6.1838 1.0553 1.0398 1.0489 1.0435 1.0571 1.0589 1.0359 1.0605 1.0992 1.1061 1.0989 1.1021 1.1003 1.1017 1.0990 1.0986 1.1024 1.0558 1.0988 1.1011 1.0846 1.0843 1.0881 1.0883 1.0940 1.0937 1.1016 1.1007 1.1092 0.0042 0.0058 0.0072 0.0075 0.0094 0.0073 0.0080 0.0146 0.0094 0.0181 0.0110 0.0295 0.0187 0.0752 0.0475 0.0362 0.0971 0.0393 0.1128 0.0508 0.1341 0.1830 0.1604 0.1248 0.2159 0.2652 0.1616 0.2165 0.4268 0.2838 0.5833 0.4104 0.5046 0.4556 0.6771 0.6046 0.9223 0.7686 1.3539 0.9510 0.7382 1.5080 1.8270 0.3991 0.4280 1.5802 0.7198 0.6592 0.4838 0.7739 0.6755 0.4348 0.9555 1.1747 0.5467 0.8518 0.6794 0.8346 0.8102 0.7952 2.0849 0.7840 0.7717 1.2148 0.7681 0.7757 3.2191 1.8518 2.1342 2.9880 1.3752 1.6503 1.7521 1.9697 1.8276 0.9657 1.8516 1.4077 1.4470 1.8898 1.0719 0.9759 1.2975 2.6909 0.8862 0.8747 3.0783 1.4685 1.1595 1.1900 1.1221 1.1387 1.2566 1.4816 1.4300 1.1064 1.3741 1.9988 1.5405 1.5706 1.4186 1.6538 11.5796 4.9932 1.5150 1.4242 1.4399 2.6557 2.9285 1.3553 1.3066 1.3537 1.3551 1.3604 1.3517 1.4059 1.3656 2.7100 1.4054 1.4538 1.9869 1.7853 1.4263 10.5077 11.7448 9.1686 9.5178 5.4415 5.3885 5.4460 5.4234 5.5106 5.5573 5.4568 5.6197 5.8709 5.9202 5.8975 5.9991 5.9994 6.1148 6.1044 6.1038 6.1280 5.8891 6.1709 6.2164 6.2257 6.2303 6.2825 6.2886 6.3665 6.3722 6.4846 6.4831 6.5355 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14.3627 14.9316 0.6772 48.2686 43.3179 37.9046 103.8871 12.2191 28.7557 36.2320 2.3810 1.0969 7.7870 2.9822 18.7486 36.9259 42.3962 1.5794 27.2800 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.23 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.05 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.11 0.01 0.01 -0.13 0.00 0.00 0.02 -0.03 0.04 -0.01 0.04 -0.05 -0.01 0.02 -0.02 -0.01 -0.03 0.03 -0.01 -0.02 0.03 -0.01 0.02 -0.03 -0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.20 0.01 0.02 -0.24 0.00 0.01 -0.11 0.00 0.02 -0.22 -0.04 0.02 0.02 0.04 -0.02 0.02 0.02 -0.04 -0.03 -0.02 0.05 -0.03 0.03 -0.06 0.10 -0.04 0.03 0.11 -0.05 0.04 -0.12 0.06 -0.02 -0.13 0.10 -0.02 -0.02 -0.10 0.02 -0.02 -0.05 0.06 0.00 0.06 -0.07 -0.01 0.04 -0.04 -0.02 -0.05 0.05 -0.01 -0.03 0.04 -0.01 0.04 -0.06 -0.01 0.02 -0.02 -0.01 -0.03 0.02 -0.01 0.03 -0.08 0.21 -0.04 0.03 0.21 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