Gaussian 09 GINC-KIMIK2019 CBGUSER 000065987 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 415.1416999999997 0 1 AuxInfo=1/0/N:14,15,20,21,10,11,12,13,16,17,25,26,29,24,28,27,19,23,22,18,9,2,1,8,7,5,6,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1,29.1/rA:55ClClO1O1OO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s11s14;s7s12;s7s13;s3s7;s8s18;s19;s20;s4s8;s5s6s21;s22;s24;s24;s1s26;s2s25;s27s28;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s8;s21;s21;s25;s26;s5;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22667.inp" -scrdir="/scratch/" chk=000065987.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 35 35 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 24 24 25 25 26 26 27 28 29 27 28 18 22 23 54 23 16 17 18 19 22 49 10 11 12 13 14 30 31 15 32 33 16 34 35 17 36 37 15 38 39 40 41 42 43 44 45 19 20 46 21 47 48 23 50 51 24 25 26 28 52 27 53 29 29 55 1.721 1.7211 1.2337 1.2282 1.359 0.981 1.2231 1.463 1.4667 1.3949 1.4353 1.3912 1.0149 1.538 1.5396 1.5401 1.5488 1.5259 1.095 1.0977 1.5274 1.0977 1.0935 1.5267 1.0968 1.0983 1.5303 1.0959 1.0985 1.5274 1.096 1.0947 1.0949 1.0959 1.0961 1.0947 1.0863 1.0961 1.5078 1.5255 1.0874 1.5313 1.0979 1.0974 1.5129 1.096 1.0955 1.4857 1.3949 1.3949 1.3948 1.0878 1.3948 1.0868 1.395 1.3948 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 16 16 17 19 19 22 10 10 10 11 11 12 9 9 9 14 14 30 9 9 9 15 15 32 9 9 9 16 16 34 9 9 9 17 17 36 10 10 10 15 15 38 11 11 11 14 14 40 7 7 7 12 12 42 7 7 7 13 13 44 3 3 7 8 8 8 18 18 20 19 19 19 21 21 47 20 20 20 23 23 50 4 4 8 5 5 6 22 22 25 24 24 28 24 24 27 1 1 26 2 2 25 27 27 28 5 7 7 7 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 54 17 18 18 22 49 49 11 12 13 12 13 13 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 7 19 19 18 20 46 20 46 46 21 47 48 47 48 48 23 50 51 50 51 51 8 24 24 6 21 21 25 26 26 28 52 52 27 53 53 26 29 29 25 29 29 28 55 55 111.8634 114.8766 119.7856 125.2792 122.757 116.9071 119.916 100.9149 111.096 110.989 112.3095 112.3021 109.0671 105.1057 113.1143 110.455 111.7808 109.0173 107.3428 105.1838 110.3033 114.0555 108.7666 111.4081 107.0623 112.1709 110.7528 109.0513 109.2949 108.7812 106.6156 112.8127 111.4037 108.848 108.9013 108.1635 106.4651 105.9964 110.5096 111.3033 109.9323 111.8196 107.315 106.1646 111.1325 110.6014 111.7205 109.9773 107.2834 110.8935 107.5317 110.7348 110.9788 109.4843 107.1404 111.1001 114.4918 106.4567 108.8726 110.2956 105.4219 124.1361 119.2182 116.6455 103.8767 113.4122 104.9517 109.832 112.7309 111.7551 113.1304 110.0094 109.5149 108.2559 109.4064 106.2885 113.1589 109.7288 109.6672 109.0509 107.3719 107.6967 124.5547 119.2433 116.1923 123.0109 111.4123 125.5685 119.9955 120.0018 120.0027 119.9969 120.3027 119.6999 119.9989 121.4594 118.515 119.9675 120.0338 119.9987 119.9782 120.0183 120.0034 119.9994 119.9982 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 22 22 22 49 49 49 19 19 49 49 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 3 3 3 7 7 7 8 8 8 18 18 18 46 46 46 19 19 19 47 47 47 48 48 48 20 20 50 50 51 51 4 4 8 8 22 22 26 26 22 22 25 25 24 24 52 52 24 24 53 53 1 1 26 26 2 2 25 25 5 5 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 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 23 23 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 29 29 29 29 6 21 12 42 43 12 42 43 13 44 45 13 44 45 3 19 3 19 18 20 46 18 20 46 4 24 4 24 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 15 38 39 15 38 39 15 38 39 14 40 41 14 40 41 14 40 41 7 42 43 7 42 43 7 42 43 7 44 45 7 44 45 7 44 45 11 40 41 11 40 41 11 40 41 8 20 46 8 20 46 21 47 48 21 47 48 21 47 48 23 50 51 23 50 51 23 50 51 5 6 5 6 5 6 25 26 25 26 28 52 28 52 27 53 27 53 2 29 2 29 1 29 1 29 28 55 28 55 27 55 27 55 -0.4121 -179.4206 55.9318 -65.5671 177.685 -126.7058 111.7954 -4.9526 -54.444 -178.2772 65.6656 128.3602 4.527 -111.5302 2.9288 -177.221 179.9974 -0.1523 84.54 -156.2651 -34.011 -88.0056 31.1893 153.4435 0.0011 -178.8484 172.3305 -6.519 39.211 161.4259 -78.2348 158.4707 -79.3144 41.0249 -79.9935 42.2213 162.5607 -38.502 78.6172 -160.8681 -156.8839 -39.7647 80.7499 79.7519 -163.1289 -42.6143 175.6892 -61.9005 55.1234 -72.1213 50.289 167.3129 53.0364 175.4467 -67.5294 -174.5177 62.6396 -54.4562 73.3612 -49.4814 -166.5772 -51.8007 -174.6434 68.2608 -25.4562 93.6141 -147.246 -148.531 -29.4607 89.6791 92.9625 -147.9672 -28.8274 23.6685 145.3454 -95.6045 -94.4919 27.185 146.2351 147.729 -90.5941 28.456 -55.039 64.4132 -177.5216 -178.2731 -58.8209 59.2443 65.6831 -174.8647 -56.7995 52.1718 179.1498 -65.6326 176.4002 -56.6219 58.5958 -68.2825 58.6955 173.9132 1.0733 -120.227 120.7544 -118.3766 120.3232 1.3046 122.5318 1.2315 -117.7871 35.1325 -86.4812 148.1891 -144.7254 93.6609 -31.6689 61.6974 -59.5063 -175.9774 177.4183 56.2145 -60.2565 -56.6947 -177.8985 65.6305 62.8593 -59.1836 -177.2902 -174.9518 63.0053 -55.1013 -59.5264 178.4307 60.3242 -151.3516 29.6705 -28.9303 152.0919 87.4926 -91.4852 -25.8545 154.0849 153.0596 -27.001 179.9482 -0.3353 0.0088 179.7253 -179.9438 -1.8521 -0.0044 178.0873 -179.9889 -0.0072 0.2929 -179.7255 -179.9526 -0.0016 1.9 -178.149 179.9541 -0.04 0.0032 -179.991 179.9829 -0.023 0.0012 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 137188 LenC2= 21463 LenP2D= 63951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 5.98D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00219 0.00423 0.00483 0.00522 0.00544 0.00591 0.00766 0.00887 0.01050 0.01159 0.01276 0.01397 0.01799 0.01942 0.02012 0.02121 0.02151 0.02155 0.02157 0.02157 0.02158 0.02160 0.02165 0.02234 0.02272 0.02289 0.02761 0.03065 0.03646 0.03874 0.03899 0.04116 0.04138 0.04175 0.04296 0.04420 0.04590 0.04739 0.04885 0.04925 0.04956 0.05100 0.05109 0.05336 0.05386 0.05430 0.05609 0.05770 0.05919 0.05986 0.06060 0.06233 0.07180 0.07198 0.07213 0.07296 0.07362 0.07491 0.07671 0.08352 0.08398 0.08551 0.08892 0.09164 0.09272 0.09470 0.09557 0.09946 0.10515 0.11389 0.12358 0.12511 0.12645 0.13329 0.14494 0.15533 0.15805 0.15835 0.16001 0.16040 0.16356 0.18658 0.19303 0.19912 0.20309 0.20998 0.21901 0.23425 0.23499 0.24045 0.24667 0.24848 0.24905 0.24989 0.25003 0.25119 0.26568 0.26685 0.26806 0.27056 0.27310 0.27648 0.27907 0.28165 0.28387 0.28689 0.29199 0.29435 0.29621 0.29879 0.30565 0.32120 0.33147 0.33464 0.33861 0.33870 0.33886 0.33899 0.33937 0.34007 0.34030 0.34075 0.34126 0.34135 0.34140 0.34178 0.34223 0.34237 0.34249 0.34273 0.34325 0.34413 0.34540 0.34878 0.35042 0.35072 0.35088 0.35224 0.35384 0.35965 0.36263 0.39000 0.41642 0.42456 0.42775 0.44780 0.45222 0.46308 0.46362 0.46610 0.46697 0.47809 0.50951 0.51385 0.53548 0.85142 0.89477 0.93693 RFO step: Lambda=-1.89796330D-08. 1 2 0.00106388 0.00000066 0.00000038 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 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1.91620 1.95544 1.90308 1.98290 1.88800 1.90112 1.90914 1.90678 1.87272 1.96356 1.95324 1.92655 1.87986 1.88064 1.85513 2.13393 2.10757 2.04168 2.12678 1.94643 2.20972 2.03112 2.15737 2.09466 2.07854 2.06768 2.13695 2.07225 2.13288 2.07787 2.07515 2.06734 2.14069 2.08106 2.06491 2.13722 2.04298 2.11905 2.12114 -0.06942 3.09497 0.99179 -1.12079 3.11709 -2.06657 2.10403 0.05872 -0.98630 -3.13086 1.11138 2.06548 -0.07908 -2.12003 -0.01098 -3.12230 -3.05818 0.11369 2.54213 -1.65282 0.44718 -0.32815 1.76009 -2.42310 0.11376 -3.02931 2.95398 -0.18909 0.69319 2.84515 -1.36756 2.80472 -1.32650 0.74397 -1.36583 0.78613 2.85661 -0.65542 1.40529 -2.80523 -2.74733 -0.68661 1.38605 1.39353 -2.82895 -0.75629 3.04521 -1.11268 0.93536 -1.25511 0.87019 2.91823 0.91321 3.03851 -1.19664 -3.05475 1.10207 -0.94580 1.28085 -0.84552 -2.89339 -0.90902 -3.03538 1.19993 -0.47071 1.61247 -2.59870 -2.61816 -0.53499 1.53703 1.57552 -2.62449 -0.55247 0.37779 2.49957 -1.71710 -1.66820 0.45359 2.52010 2.54388 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-0.00022 -0.00025 -0.00025 -0.00002 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 0.00010 0.00014 0.00012 0.00006 0.00010 0.00008 0.00007 0.00012 0.00009 0.00024 0.00027 0.00029 0.00027 0.00030 0.00032 0.00027 0.00030 0.00032 0.00041 0.00040 0.00041 0.00029 0.00029 0.00030 0.00001 0.00006 0.00013 -0.00006 -0.00002 0.00006 -0.00001 0.00003 0.00011 0.00067 0.00086 0.00089 0.00063 0.00081 0.00084 0.00057 0.00076 0.00079 -0.00118 -0.00133 -0.00142 -0.00157 -0.00148 -0.00164 0.00131 0.00138 0.00129 0.00136 -0.00002 -0.00007 -0.00009 -0.00014 0.00002 0.00024 0.00010 0.00032 0.00002 0.00001 0.00006 0.00006 0.00001 -0.00002 -0.00020 -0.00023 -0.00009 -0.00005 -0.00006 -0.00002 0.00006 0.00002 0.00007 0.00002 3.44223 3.44021 2.42428 2.41336 2.63214 1.88131 2.37159 2.80492 2.80286 2.59577 2.77923 2.59865 1.94754 2.94222 2.95096 2.93177 2.94625 2.93709 2.09033 2.09520 2.94866 2.09448 2.08929 2.91967 2.09368 2.09468 2.92195 2.09081 2.09448 2.96317 2.08879 2.08686 2.08728 2.08891 2.09535 2.08168 2.07957 2.09707 2.92942 2.94894 2.08523 2.91022 2.08968 2.08896 2.86472 2.08502 2.09305 2.86132 2.67867 2.68170 2.65182 2.06644 2.65825 2.06615 2.66182 2.66412 2.06463 1.91057 1.98871 2.08693 2.20412 2.13495 1.96055 2.15322 1.76604 1.95121 1.92854 1.97887 1.94235 1.89498 1.84084 1.96168 1.89950 1.96877 1.92104 1.87161 1.84361 1.89834 1.98155 1.92025 1.95578 1.86411 1.97123 1.91643 1.91133 1.90090 1.89165 1.86939 1.97291 1.92796 1.90211 1.89428 1.89519 1.86825 1.83950 1.92912 1.94827 1.92785 1.95639 1.86402 1.84829 1.93783 1.93632 1.95157 1.93007 1.86124 1.92779 1.89173 1.87733 1.92647 1.94430 1.89462 1.92720 1.94206 1.88515 1.92570 1.91796 1.86427 2.14142 2.06953 2.07185 1.84262 1.96094 1.88567 1.91613 1.95552 1.90306 1.98285 1.88799 1.90118 1.90914 1.90687 1.87263 1.96361 1.95307 1.92675 1.87978 1.88069 1.85509 2.13391 2.10754 2.04174 2.12676 1.94636 2.20981 2.03105 2.15746 2.09463 2.07857 2.06762 2.13698 2.07225 2.13298 2.07777 2.07514 2.06734 2.14070 2.08106 2.06491 2.13722 2.04296 2.11907 2.12114 -0.06936 3.09488 0.99188 -1.12067 3.11718 -2.06643 2.10420 0.05887 -0.98644 -3.13106 1.11119 2.06528 -0.07935 -2.12028 -0.01132 -3.12252 -3.05845 0.11354 2.54238 -1.65266 0.44736 -0.32859 1.75955 -2.42361 0.11389 -3.02916 2.95488 -0.18817 0.69325 2.84521 -1.36750 2.80477 -1.32646 0.74403 -1.36575 0.78621 2.85669 -0.65532 1.40540 -2.80514 -2.74724 -0.68652 1.38612 1.39363 -2.82883 -0.75619 3.04526 -1.11260 0.93541 -1.25504 0.87028 2.91829 0.91324 3.03856 -1.19661 -3.05483 1.10204 -0.94584 1.28076 -0.84556 -2.89344 -0.90907 -3.03539 1.19992 -0.47089 1.61227 -2.59890 -2.61833 -0.53517 1.53684 1.57534 -2.62469 -0.55267 0.37757 2.49933 -1.71734 -1.66843 0.45333 2.51984 2.54366 -1.61776 0.44875 -0.95782 1.13394 -3.04309 -3.09186 -1.00011 1.10605 1.16318 -3.02825 -0.92209 0.94686 3.10100 -1.13095 3.09199 -1.03705 1.01419 -1.16605 0.98809 3.03933 0.05562 -2.05728 2.15462 -2.02838 2.14191 0.07061 2.17837 0.06547 -2.00582 0.35388 -1.76360 2.40235 -2.81684 1.34887 -0.76837 1.19615 -0.92706 -2.95719 -3.04223 1.11774 -0.91239 -0.89378 -3.01699 1.23606 1.16026 -0.95898 -3.02134 -3.01154 1.15241 -0.90995 -0.96643 -3.08567 1.13516 -3.07561 0.08994 -0.91510 2.25045 1.07964 -2.03799 -0.15437 2.97708 2.98865 -0.16308 3.14092 0.00491 0.00907 -3.12693 -3.13708 -0.01636 -0.00598 3.11475 3.13759 -0.00553 -0.00983 3.13024 3.13677 -0.00087 0.01537 -3.12227 -3.13328 0.00345 0.00438 3.14111 3.13897 0.00225 -0.00112 -3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.008366 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.034747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 24 24 25 25 26 26 27 28 29 27 28 18 22 23 54 23 16 17 18 19 22 49 10 11 12 13 14 30 31 15 32 33 16 34 35 17 36 37 15 38 39 40 41 42 43 44 45 19 20 46 21 47 48 23 50 51 24 25 26 28 52 27 53 29 29 55 1.8216 1.8205 1.2829 1.2771 1.3928 0.9955 1.255 1.4843 1.4832 1.3736 1.4707 1.3752 1.0306 1.557 1.5616 1.5514 1.5591 1.5542 1.1062 1.1087 1.5604 1.1083 1.1056 1.545 1.1079 1.1085 1.5462 1.1064 1.1083 1.568 1.1053 1.1043 1.1045 1.1054 1.1088 1.1016 1.1005 1.1097 1.5501 1.5605 1.1035 1.54 1.1058 1.1054 1.516 1.1033 1.1076 1.5141 1.4175 1.4191 1.4033 1.0935 1.4067 1.0934 1.4086 1.4098 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 16 16 17 19 19 22 10 10 10 11 11 12 9 9 9 14 14 30 9 9 9 15 15 32 9 9 9 16 16 34 9 9 9 17 17 36 10 10 10 15 15 38 11 11 11 14 14 40 7 7 7 12 12 42 7 7 7 13 13 44 3 3 7 8 8 8 18 18 20 19 19 19 21 21 47 20 20 20 23 23 50 4 4 8 5 5 6 22 22 25 24 24 28 24 24 27 1 1 26 2 2 25 27 27 28 5 7 7 7 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 54 17 18 18 22 49 49 11 12 13 12 13 13 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 7 19 19 18 20 46 20 46 46 21 47 48 47 48 48 23 50 51 50 51 51 8 24 24 6 21 21 25 26 26 28 52 52 27 53 53 26 29 29 25 29 29 28 55 55 109.4693 113.9463 119.5735 126.2844 122.3161 112.3308 123.3682 101.1855 111.7955 110.4967 113.3822 111.2901 108.5736 105.4741 112.3959 108.8327 112.8014 110.0671 107.2353 105.6308 108.7665 113.5349 110.0218 112.0578 106.8063 112.9437 109.8034 109.5108 108.9124 108.3834 107.1093 113.0421 110.4638 108.9815 108.5345 108.5845 107.0432 105.3962 110.5316 111.6263 110.4578 112.0919 106.8007 105.8986 111.031 110.9411 111.818 110.5842 106.6419 110.4563 108.3885 107.5626 110.3789 111.3992 108.5526 110.422 111.2709 108.0098 110.3306 109.8932 106.8169 122.6943 118.5778 118.7058 105.5773 112.3498 108.0413 109.7901 112.0384 109.0382 113.612 108.1746 108.9261 109.3854 109.2506 107.2987 112.5039 111.9125 110.3833 107.7078 107.753 106.2913 122.2654 120.7551 116.9794 121.8553 111.5223 126.6077 116.3744 123.6081 120.0149 119.0917 118.4692 122.4383 118.731 122.205 119.0532 118.8973 118.4497 122.6526 119.236 118.3105 122.4535 117.0543 121.4128 121.5323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 17 17 17 18 18 18 16 16 16 18 18 18 16 16 17 17 22 22 22 49 49 49 19 19 49 49 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 3 3 3 7 7 7 8 8 8 18 18 18 46 46 46 19 19 19 47 47 47 48 48 48 20 20 50 50 51 51 4 4 8 8 22 22 26 26 22 22 25 25 24 24 52 52 24 24 53 53 1 1 26 26 2 2 25 5 5 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 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 23 23 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 29 29 29 6 21 12 42 43 12 42 43 13 44 45 13 44 45 3 19 3 19 18 20 46 18 20 46 4 24 4 24 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 15 38 39 15 38 39 15 38 39 14 40 41 14 40 41 14 40 41 7 42 43 7 42 43 7 42 43 7 44 45 7 44 45 7 44 45 11 40 41 11 40 41 11 40 41 8 20 46 8 20 46 21 47 48 21 47 48 21 47 48 23 50 51 23 50 51 23 50 51 5 6 5 6 5 6 25 26 25 26 28 52 28 52 27 53 27 53 2 29 2 29 1 29 1 29 28 55 28 55 27 55 27 -3.9773 177.3286 56.8254 -64.2165 178.596 -118.4059 120.5521 3.3646 -56.5109 -179.3848 63.6774 118.343 -4.5308 -121.4686 -0.6289 -178.8946 -175.2205 6.5137 145.6535 -94.6996 25.6216 -18.8014 100.8455 -138.8332 6.5179 -173.5667 169.2505 -10.8341 39.7168 163.0152 -78.3554 160.6986 -76.003 42.6264 -78.2562 45.0422 163.6716 -37.5526 80.5174 -160.7278 -157.4101 -39.3401 79.4147 79.8431 -162.0868 -43.3321 174.4776 -63.7516 53.592 -71.9124 49.8584 167.202 52.3233 174.094 -68.5623 -175.0246 63.1438 -54.1904 73.387 -48.4446 -165.7788 -52.0831 -173.9147 68.751 -26.9694 92.3876 -148.8943 -150.0096 -30.6526 88.0655 90.2709 -150.3721 -31.6539 21.6455 143.215 -98.3824 -95.581 25.9886 144.3912 145.7536 -92.6768 25.7257 -54.878 64.9724 -174.3554 -177.1493 -57.2989 63.3733 66.6465 -173.5031 -52.8309 54.2454 177.6662 -64.8053 177.1549 -59.4243 58.1041 -66.8139 56.6069 174.1353 3.1729 -117.889 123.4338 -116.2331 122.705 4.0278 124.7962 3.7343 -114.9428 20.2524 -101.0698 137.6207 -161.4095 77.2682 -44.0413 68.5338 -53.1196 -169.442 -174.3037 64.0429 -52.2794 -51.2091 -172.8625 70.8151 66.4392 -54.9951 -173.161 -172.5842 65.9815 -52.1844 -55.4049 -176.8392 64.9949 -176.1522 5.2296 -52.3504 129.0314 61.9438 -116.6744 -8.92 170.495 171.1632 -9.4217 179.9625 0.2854 0.5252 -179.1519 -179.7429 -0.951 -0.3482 178.4438 179.7697 -0.3172 -0.5667 179.3465 179.723 -0.0486 0.8923 -178.8793 -179.5181 0.2007 0.2544 179.9732 179.8461 0.1277 -0.0678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.1416999999997 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.9711 -3.4976 -0.0417 4.0150 -177.8130 -176.2296 -188.6025 8.4243 2.0235 0.2961 3.0687 4.6521 -7.7208 8.4243 2.0235 0.2961 227.9067 -118.3934 -36.4536 55.9833 15.4353 22.4596 64.7424 -64.0998 0.8250 -3.8556 -17727.9449 -5045.3009 -1524.4821 205.1692 103.0239 373.4665 188.1360 77.4330 245.1747 -3919.3577 -3281.3031 -977.8172 56.1856 41.7593 141.4214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.1416999999997 AuxInfo=1/0/N:14,15,20,21,10,11,12,13,16,17,25,26,29,24,28,27,19,23,22,18,9,2,1,8,7,5,6,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1,29.1/rA:55ClClO1O1OO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s11s14;s7s12;s7s13;s3s7;s8s18;s19;s20;s4s8;s5s6s21;s22;s24;s24;s1s26;s2s25;s27s28;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s8;s21;s21;s25;s26;s5;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2022864 0.0583332 0.0533707 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= 333 333 333 333 333 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 137188 LenC2= 20993 LenP2D= 62519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 7.08D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 321 321 321 321 323 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -2143.93584320418 -2143.75392702376 0.181916180418 -2144.33597743434 -0.582050410576 -2144.37885244913 -0.042875014788 -2144.61637626857 -0.237523819441 -2144.62439402934 -0.008017760767 -2144.62683784085 -0.002443811516 -2144.62754132078 -0.000703479928 -2144.62760480807 -0.000063487295 -2144.62760939593 -0.000004587853 -2144.62785362552 -0.000244229590 -2144.62787222985 -0.000018604334 -2144.62786724210 0.000004987749 -2144.62787266918 -0.000005427080 -2144.62787292605 -0.000000256867 -2144.62787292723 -0.000000001182 -2144.62787292752 -0.000000000287 -2144.62787292761 -0.000000000090 -2144.62787292771 -0.000000000096 -2144.62787293 19 2.138062330404e+03 -1.123314050187e+04 3.855640329993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 939524096 MDV= 939261811 LenX= 939261811 LenY= 939133206 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. 7.75491767e-01 -1.37607387e+00 -1.63869673e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 17 8 8 8 8 7 7 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 -0.032230919 -0.026295874 0.015275052 -0.010570046 0.039675477 -0.012225315 -0.017299987 0.023167882 0.043471256 0.046913369 0.017757755 -0.038089410 -0.026334281 -0.006415774 -0.006323722 0.044287064 0.006084177 -0.013766086 -0.023429269 -0.002611853 0.003334532 -0.032686499 -0.006786304 -0.014728401 -0.003313827 0.006206391 0.005904281 -0.003307183 0.004675407 -0.002981651 0.000734858 -0.004941226 0.004973659 -0.001314146 -0.001592626 -0.004747613 0.000209374 0.004246714 0.001201269 0.004321613 0.005878991 -0.014104046 0.011130997 -0.010895582 -0.000940616 0.001818018 0.003889411 0.003685571 0.009275415 0.000565211 0.003372364 0.050506308 -0.006678954 -0.029863156 -0.001543534 0.003299319 -0.006033379 0.000091575 -0.008735702 -0.001225492 -0.003083137 0.004192590 -0.000492214 -0.024895329 -0.018714418 0.034828483 -0.019633394 0.001931152 0.025934891 -0.001794354 -0.007538722 0.008712714 0.008699658 0.012974494 -0.006728309 -0.006863410 -0.011993319 0.005349634 0.024892583 0.020267754 -0.011926228 0.010653744 -0.031973219 0.009121797 -0.017997621 0.005258075 0.001664123 -0.006073979 0.003222471 -0.002551381 -0.000504309 0.004607537 0.006140185 -0.000904196 0.004175968 0.006314660 -0.001941009 -0.006352287 0.004071649 0.005725412 0.002997782 0.003367641 -0.005603494 0.003301489 -0.001738302 0.005165718 -0.003267804 -0.003984576 -0.004616923 0.003768112 -0.002432449 -0.000816231 -0.000397631 -0.006425321 0.004245092 0.004123129 -0.003210623 0.006325427 -0.001317968 0.001253874 0.001778687 -0.005980175 -0.002318607 0.008727737 -0.003019150 0.004822445 -0.007764771 -0.002279782 0.001728109 -0.008852943 -0.003394196 -0.001311357 0.009346229 -0.006403919 0.001182322 0.007676313 -0.002098282 -0.007167129 -0.002085669 0.002270861 0.006061280 0.005085493 0.000355794 -0.001184117 -0.002568195 0.005334031 0.005178691 -0.005494924 -0.002140517 -0.001741873 -0.001125727 -0.006799599 0.003442194 0.005095673 0.000027006 -0.001825121 0.001272047 -0.005057458 0.000543812 0.005143536 -0.001968030 -0.011152264 -0.004472635 0.001395387 0.000282269 0.050506308 0.013040034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2144.67014845545 -2144.67016327308 -0.000014817635 -2144.67016329211 -0.000000019029 -2144.67016331833 -0.000000026215 -2144.67016334664 -0.000000028317 -2144.67016335016 -0.000000003515 -2144.67016335024 -0.000000000077 -2144.67016335032 -0.000000000088 -2144.67016335022 0.000000000105 -2144.67016335 9 2.136118875335e+03 -1.111092756312e+04 3.795727567860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407448 IEndB= 407448 NGot= 939524096 MDV= 939261811 LenX= 939261811 LenY= 939133206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.714944 -100.712187 -18.814909 -18.773338 -18.742414 -18.740411 -14.042879 -14.031623 -10.045314 -10.012949 -10.007427 -9.987273 -9.985050 -9.957980 -9.947707 -9.942590 -9.939906 -9.938272 -9.933424 -9.930800 -9.923733 -9.919588 -9.915314 -9.901754 -9.901205 -9.895118 -9.894842 -9.893384 -9.892571 -9.193923 -9.191167 -7.019830 -7.017070 -7.005886 -7.005519 -7.003179 -7.002723 -1.023077 -0.959501 -0.950322 -0.941714 -0.868067 -0.852372 -0.836040 -0.799444 -0.773555 -0.766830 -0.742545 -0.709772 -0.705888 -0.698796 -0.682922 -0.676439 -0.643426 -0.631702 -0.614808 -0.590276 -0.583454 -0.568758 -0.556460 -0.543437 -0.535224 -0.516591 -0.508904 -0.496637 -0.476980 -0.466539 -0.463736 -0.455126 -0.444049 -0.439209 -0.432335 -0.429795 -0.425856 -0.417320 -0.415734 -0.410799 -0.402240 -0.401549 -0.395660 -0.392102 -0.383869 -0.379560 -0.371929 -0.367723 -0.359167 -0.357167 -0.354269 -0.349498 -0.348726 -0.345438 -0.339559 -0.334377 -0.331202 -0.326523 -0.321929 -0.321185 -0.315409 -0.313063 -0.297751 -0.297044 -0.283500 -0.282811 -0.280929 -0.280548 -0.276924 -0.275687 -0.272388 -0.271489 -0.243789 -0.241592 -0.234593 -0.226594 -0.223733 -0.211493 -0.209922 -0.091193 -0.062527 -0.055970 -0.042968 -0.033713 -0.004615 -0.000617 0.035660 0.062682 0.063953 0.073158 0.076360 0.082672 0.083909 0.086161 0.092919 0.094616 0.097627 0.106779 0.108492 0.115918 0.122182 0.125396 0.129119 0.133399 0.134492 0.137244 0.144566 0.146997 0.148691 0.152912 0.153230 0.157674 0.160538 0.162160 0.166923 0.174378 0.176718 0.179681 0.184103 0.190380 0.193061 0.201587 0.204769 0.210080 0.210950 0.213926 0.215824 0.223709 0.229548 0.232996 0.241161 0.247914 0.248596 0.258043 0.260820 0.265503 0.266917 0.270469 0.273131 0.280288 0.284591 0.287502 0.292502 0.297536 0.303565 0.308845 0.311929 0.317093 0.321804 0.328883 0.336469 0.337278 0.341862 0.343868 0.348443 0.353058 0.353934 0.356944 0.361831 0.365398 0.370228 0.373639 0.377724 0.382346 0.389866 0.396237 0.399010 0.404244 0.408479 0.410526 0.416410 0.421471 0.428176 0.434382 0.439117 0.445034 0.449507 0.457082 0.460774 0.463204 0.469879 0.478524 0.480477 0.485894 0.492354 0.504544 0.513241 0.519735 0.526445 0.533580 0.539960 0.545204 0.547132 0.556159 0.567623 0.576619 0.589342 0.599712 0.605205 0.615843 0.618599 0.624083 0.629464 0.636791 0.644863 0.661413 0.669360 0.676049 0.677418 0.679461 0.692671 0.696604 0.704306 0.721971 0.736189 0.744523 0.753833 0.770780 0.777275 0.808449 0.811011 0.823617 0.832936 0.841547 0.857684 0.865214 0.883607 0.888021 0.895695 0.897338 0.899348 0.914861 0.928464 0.929149 0.940073 0.952090 0.955756 0.961744 0.974563 0.980949 0.992558 0.999861 1.012028 1.021958 1.030861 1.038270 1.046726 1.066677 1.068684 1.076544 1.092930 1.100336 1.105823 1.121393 1.126546 1.132143 1.150171 1.159119 1.160135 1.175604 1.196055 1.197120 1.212347 1.217087 1.224262 1.242239 1.260989 1.269722 1.281400 1.310627 1.324315 1.340966 1.375238 1.411264 1.426904 1.439709 1.493892 1.511401 1.523688 1.542807 1.611550 1.695844 1.716432 1.761960 5.860294 5.870818 5.889123 5.898046 5.902529 5.908835 8.771258 8.842741 22.257416 22.362363 22.450951 22.463120 22.486983 22.495897 22.558492 22.580911 22.594970 22.604222 22.615366 22.624365 22.640143 22.650993 22.656454 22.668413 22.671943 22.689513 22.697821 22.702942 22.759205 31.511273 31.534347 41.457604 41.533720 41.556285 41.579182 217.667234 217.752761 137.016870 137.016874 29.115756 29.117014 29.117896 29.117429 22.045832 22.044111 15.958181 15.956782 15.956638 15.956116 15.956214 15.957231 15.953788 15.953995 15.953575 15.957052 15.957384 15.953275 15.955580 15.957200 15.959721 15.956449 15.956662 15.957512 15.958456 15.958610 15.956998 21.398150 21.398139 20.478948 20.478932 20.497686 20.497735 20.497622 20.497791 2.512424 2.327313 2.469561 2.852541 2.006382 2.176933 1.828322 2.567433 1.348844 2.292279 1.586251 1.707610 1.717881 1.475564 1.999169 1.756361 1.393055 1.588606 1.644982 1.598515 1.446048 1.576231 1.833103 1.656962 1.573619 1.417324 1.313629 1.471971 1.282337 1.286139 1.388038 1.423168 1.248589 1.423095 1.389272 1.197446 1.435929 1.652000 1.567740 1.648236 1.277432 1.753763 1.326885 1.412947 1.238544 1.262413 1.825564 1.539131 1.504336 1.317776 1.400284 1.697999 1.372762 1.587204 1.740831 1.915937 1.461788 1.384863 1.759935 1.396790 1.287858 1.519458 1.269255 1.284309 1.990166 2.329738 1.956032 1.848657 1.348665 2.417560 1.316871 1.268032 1.693552 2.350082 1.800546 2.070824 2.194385 2.162685 2.268472 1.668922 1.596689 2.251214 2.732870 2.150704 2.371328 2.380743 1.554844 1.157854 1.410046 1.232258 1.297878 1.306982 1.550905 1.572946 1.164997 1.262199 1.310203 1.226026 1.332739 1.352843 1.499011 1.410365 1.250547 1.533559 1.577512 1.354176 1.339456 1.694202 1.407579 1.469702 1.248504 1.351094 1.318524 1.210341 1.277060 1.510990 1.391748 1.457553 1.372664 1.946493 1.304682 1.587134 2.104239 1.650543 1.311368 1.685030 1.385585 1.564837 1.460509 1.462843 1.539359 1.421381 1.457022 1.296744 1.458831 1.369548 1.506101 1.344885 1.600027 1.285830 1.602765 1.590089 1.597915 1.618545 1.416133 1.605561 1.716603 1.604956 1.481550 1.756292 2.097288 1.770522 1.737702 1.516911 1.716893 1.753623 1.926553 1.832455 2.045568 2.077837 1.946483 2.066949 2.405358 1.959756 1.872388 2.197693 2.277778 2.022083 2.118601 2.119522 2.157343 2.320277 1.844226 2.299759 2.211434 2.561503 2.441086 2.285630 2.689730 1.954199 2.062187 2.503529 2.441941 2.222267 2.918178 2.360991 2.440077 1.975955 2.012355 2.221118 2.439960 2.057200 2.255592 2.669036 2.182823 2.044136 2.084606 2.296286 2.605873 2.457722 2.111436 2.403642 2.530139 2.377435 2.772953 2.244287 2.420253 2.272677 3.016560 2.112481 3.055684 2.812732 2.616147 2.527922 2.548850 2.611838 2.483450 2.693444 2.695198 2.487209 2.664310 2.605352 2.654595 2.827013 2.606916 2.914458 2.750006 2.776234 2.812121 2.823260 2.914434 2.861551 2.741722 3.017699 2.935436 2.883159 2.968813 2.947772 2.911648 2.907238 2.987984 2.974071 2.875383 2.935285 3.025131 2.949114 2.869914 2.912439 2.786278 2.817293 3.265954 2.814740 2.763030 3.004584 3.072496 2.734486 2.830380 2.786782 3.125144 2.843200 2.810420 2.741932 2.803977 2.819835 2.917353 2.824058 2.827819 2.867336 2.929067 2.862119 3.065585 2.861708 2.925577 3.014846 2.954296 3.057278 3.217289 3.670200 3.736876 3.226474 4.826097 5.184708 5.198894 5.144736 16.518831 16.517409 16.536979 16.561694 16.560124 16.530381 34.840271 34.890546 57.408679 57.404974 57.413630 57.410844 57.410004 57.404765 57.410882 57.410256 57.406383 57.405647 57.400902 57.405317 57.395400 57.390234 57.377088 57.388839 57.398539 57.377478 57.378155 57.391670 57.383366 80.072734 80.071933 105.853503 105.841633 105.843780 105.843166 561.885596 561.979622 2.136118875335D+03 PT22411.200S 2017-05-31T03:53:32.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74382 1.22404 0.97444 1.00972 1.08911 0.92501 1.79310 1.79587 1.79993 0.22755 0.22741 0.22759 0.80693 0.84110 0.88723 0.72971 0.79428 0.90338 0.74382 1.22404 0.97446 1.00972 1.09011 0.92284 1.80267 1.78546 1.80070 0.22684 0.22814 0.22753 0.92795 0.71003 0.89704 0.92659 0.57461 0.91893 1.13243 0.85926 0.96746 0.84332 1.22878 1.10876 1.07374 0.39135 0.36687 0.27887 1.13243 0.85925 0.96863 0.84925 1.21258 1.12100 1.07629 0.34275 0.37498 0.30514 1.13230 0.85941 0.95373 0.86741 1.19959 1.24405 1.03097 0.40462 0.48352 0.21525 1.13247 0.85921 0.97339 0.83986 1.08200 1.04113 1.27892 0.22534 0.37800 0.41959 1.15918 0.83106 0.82103 0.68846 0.97533 1.08405 1.02603 0.04546 0.28656 0.17751 1.15910 0.83110 0.81858 0.72989 0.99139 1.08228 1.05685 0.18439 0.31538 0.24869 1.17435 0.81399 0.72567 0.47473 0.86652 0.85822 0.86137 -0.10067 -0.09144 -0.08510 1.17427 0.81410 0.72452 0.64318 0.88824 0.89317 0.89704 0.18877 0.15033 0.17074 1.17426 0.81412 0.72349 0.64012 0.86481 0.92156 0.89477 0.10876 0.24322 0.14924 1.17425 0.81410 0.72318 0.65106 0.91263 0.88298 0.88715 0.20262 0.14431 0.13867 1.17424 0.81410 0.72238 0.64998 0.90640 0.88870 0.88883 0.15188 0.13048 0.15129 1.17425 0.81423 0.72522 0.59161 0.88903 0.88621 0.90590 0.15482 0.15171 0.17912 1.17425 0.81421 0.72488 0.59919 0.91005 0.89922 0.87075 0.18544 0.17633 0.11654 1.17423 0.81417 0.72929 0.64409 0.90098 0.87655 0.89204 0.13940 0.12802 0.13009 1.17423 0.81416 0.72996 0.65738 0.91057 0.90612 0.85289 0.15669 0.12957 0.12076 1.17445 0.81391 0.78666 0.21915 0.85400 0.82371 0.84171 0.05679 0.13496 0.09435 1.17419 0.81398 0.73114 0.59431 0.80371 0.89235 0.96775 0.01473 0.03193 0.13227 1.17422 0.81415 0.72117 0.65595 0.93287 0.84862 0.90719 0.20158 0.07524 0.15375 1.17420 0.81416 0.72779 0.63116 0.93048 0.91810 0.85866 0.16935 0.15792 0.09238 1.17443 0.81397 0.79125 0.19408 0.90955 0.81116 0.81309 0.07578 0.15118 0.10032 1.17461 0.81395 0.81239 0.20522 0.83680 0.72500 0.89418 0.07766 0.16296 0.11148 1.17432 0.81382 0.75955 0.43313 0.91274 0.91421 0.80455 -0.09916 -0.23109 0.15751 1.17432 0.81395 0.75039 0.54835 0.92618 0.92094 0.79329 0.08774 0.15409 0.19901 1.17430 0.81394 0.74757 0.53592 0.90778 0.93487 0.80686 0.01049 0.20582 0.22417 1.17435 0.81393 0.75091 0.61573 0.88111 0.89055 0.83302 -0.02162 0.00181 0.20612 1.17435 0.81396 0.75221 0.60862 0.95810 0.81049 0.83654 -0.01158 -0.03186 0.21271 1.17432 0.81401 0.75129 0.50108 0.94656 0.88930 0.80460 0.16152 -0.01545 0.16901 0.51988 0.24596 0.51926 0.27378 0.51938 0.27099 0.52246 0.25432 0.51753 0.27360 0.51632 0.25067 0.51862 0.26135 0.51504 0.25249 0.52130 0.24359 0.52037 0.26294 0.52032 0.26072 0.52128 0.25323 0.52077 0.25385 0.51161 0.22667 0.52153 0.21993 0.52030 0.26114 0.51897 0.19963 0.51468 0.23953 0.51346 0.23535 0.49757 0.18124 0.51114 0.24706 0.51038 0.23075 0.50920 0.19598 0.51740 0.23785 0.47736 0.14086 0.51126 0.21213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl Cl O O O O N N 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 -0.000234 0.008514 -0.250842 -0.242317 -0.390852 -0.229920 -0.094671 -0.417667 0.502373 -0.544355 -0.534370 -0.530955 -0.478281 -0.472105 -0.470876 -0.428852 -0.452327 0.200294 -0.156366 -0.484749 -0.474206 0.165209 0.185770 0.360430 -0.368246 -0.361711 -0.145911 -0.123539 -0.196226 0.234160 0.206961 0.209634 0.223217 0.208868 0.233009 0.220032 0.232471 0.235111 0.216683 0.218961 0.225492 0.225372 0.261714 0.258540 0.218564 0.281400 0.245790 0.251188 0.321191 0.241804 0.258871 0.294822 0.244751 0.381779 0.276605 0.00000 -18.74041 -14.04288 -14.03162 -10.04531 -10.01295 -10.00743 -9.98727 -9.98505 -9.95798 -9.94771 -9.94259 -9.93991 -9.93827 -9.93342 -9.93080 -9.92373 -9.91959 -9.91531 -9.90175 -9.90120 -9.89512 -9.89484 -9.89338 -9.89257 -9.19392 -9.19117 -7.01983 -7.01707 -7.00589 -7.00552 -7.00318 -7.00272 -1.02308 -0.95950 -0.95032 -0.94171 -0.86807 -0.85237 -0.83604 -0.79944 -0.77356 -0.76683 -0.74255 -0.70977 -0.70589 -0.69880 -0.68292 -0.67644 -0.64343 -0.63170 -0.61481 -0.59028 -0.58345 -0.56876 -0.55646 -0.54344 -0.53522 -0.51659 -0.50890 -0.49664 -0.47698 -0.46654 -0.46374 -0.45513 -0.44405 -0.43921 -0.43233 -0.42980 -0.42586 -0.41732 -0.41573 -0.41080 -0.40224 -0.40155 -0.39566 -0.39210 -0.38387 -0.37956 -0.37193 -0.36772 -0.35917 -0.35717 -0.35427 -0.34950 -0.34873 -0.34544 -0.33956 -0.33438 -0.33120 -0.32652 -0.32193 -0.32119 -0.31541 -0.31306 -0.29775 -0.29704 -0.28350 -0.28281 -0.28093 -0.28055 -0.27692 -0.27569 -0.27239 -0.27149 -0.24379 -0.24159 -0.23459 -0.22659 -0.22373 -0.21149 -0.20992 -0.09119 -0.06253 -0.05597 -0.04297 -0.03371 -0.00461 -0.00062 0.03566 0.06268 0.06395 0.07316 0.07636 0.08267 0.08391 0.08616 0.09292 0.09462 0.09763 0.10678 0.10849 0.11592 0.12218 0.12540 0.12912 0.13340 0.13449 0.13724 0.14457 0.14700 0.14869 0.15291 0.15323 0.15767 0.16054 0.16216 0.16692 0.17438 0.17672 0.17968 0.18410 0.19038 0.19306 0.20159 0.20477 0.21008 0.21095 0.21393 0.21582 0.22371 0.22955 0.23300 0.24116 0.24791 0.24860 0.25804 0.26082 0.26550 0.26692 0.27047 0.27313 0.28029 0.28459 0.28750 0.29250 0.29754 0.30356 0.30884 0.31193 0.31709 0.32180 0.32888 0.33647 0.33728 0.34186 0.34387 0.34844 0.35306 0.35393 0.35694 0.36183 0.36540 0.37023 0.37364 0.37772 0.38235 0.38987 0.39624 0.39901 0.40424 0.40848 0.41053 0.41641 0.42147 0.42818 0.43438 0.43912 0.44503 0.44951 0.45708 0.46077 0.46320 0.46988 0.47852 0.48048 0.48589 0.49235 0.50454 0.51324 0.51973 0.52644 0.53358 0.53996 0.54520 0.54713 0.55616 0.56762 0.57662 0.58934 0.59971 0.60521 0.61584 0.61860 0.62408 0.62946 0.63679 0.64486 0.66141 0.66936 0.67605 0.67742 0.67946 0.69267 0.69660 0.70431 0.72197 0.73619 0.74452 0.75383 0.77078 0.77727 0.80845 0.81101 0.82362 0.83294 0.84155 0.85768 0.86521 0.88361 0.88802 0.89569 0.89734 0.89935 0.91486 0.92846 0.92915 0.94007 0.95209 0.95576 0.96174 0.97456 0.98095 0.99256 0.99986 1.01203 1.02196 1.03086 1.03827 1.04673 1.06668 1.06868 1.07654 1.09293 1.10034 1.10582 1.12139 1.12655 1.13214 1.15017 1.15912 1.16013 1.17560 1.19606 1.19712 1.21235 1.21709 1.22426 1.24224 1.26099 1.26972 1.28140 1.31063 1.32431 1.34097 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74384 1.22401 0.97474 1.01013 1.08998 0.93045 1.80111 1.80116 1.78514 0.22744 0.22780 0.22864 0.90232 0.89916 0.69954 0.92824 0.94598 0.62718 0.74384 1.22401 0.97471 1.01018 1.09020 0.92904 1.79607 1.80190 1.78944 0.22786 0.22774 0.22828 0.83800 0.90858 0.75462 0.83327 0.96020 0.70585 1.13250 0.85923 0.96659 0.87227 1.23143 1.07996 1.07054 0.41868 0.37514 0.30805 1.13250 0.85920 0.96815 0.87464 1.25376 1.07003 1.05546 0.43759 0.37770 0.26388 1.13237 0.85935 0.95537 0.88983 1.21662 1.21622 1.01327 0.44206 0.45883 0.21906 1.13251 0.85920 0.97224 0.86007 1.04416 1.06329 1.27582 0.26183 0.35885 0.43855 1.15921 0.83104 0.82238 0.69391 0.96130 1.10038 1.01409 0.01687 0.32213 0.16366 1.15916 0.83105 0.82070 0.75409 0.97620 1.11441 1.02124 0.17436 0.41070 0.17562 1.17440 0.81400 0.72453 0.49247 0.85807 0.85140 0.85239 -0.08649 -0.08097 -0.06639 1.17433 0.81413 0.72320 0.65881 0.87915 0.88237 0.88846 0.18642 0.14730 0.16117 1.17432 0.81415 0.72185 0.65932 0.85518 0.90976 0.88552 0.11959 0.21763 0.15707 1.17429 0.81413 0.72197 0.66354 0.90247 0.87638 0.88396 0.18711 0.14647 0.14383 1.17429 0.81412 0.72177 0.65498 0.89423 0.88261 0.88590 0.14223 0.13556 0.15352 1.17432 0.81426 0.72388 0.61879 0.88321 0.86734 0.89666 0.16209 0.13678 0.18249 1.17433 0.81425 0.72355 0.62480 0.90055 0.88266 0.86133 0.17736 0.16213 0.12672 1.17429 0.81417 0.72931 0.66099 0.89031 0.88187 0.87062 0.12916 0.14233 0.12417 1.17428 0.81413 0.72679 0.69692 0.90845 0.90005 0.83745 0.16764 0.13489 0.12516 1.17452 0.81402 0.78376 0.27929 0.86086 0.78842 0.83722 0.06093 0.15153 0.08460 1.17429 0.81401 0.72686 0.63147 0.77732 0.87342 0.96212 0.03606 0.03178 0.14663 1.17430 0.81418 0.72396 0.64379 0.92534 0.83364 0.90004 0.15783 0.04272 0.16675 1.17422 0.81417 0.72582 0.65921 0.92905 0.92121 0.84504 0.18914 0.17541 0.07678 1.17450 0.81400 0.78834 0.24382 0.87740 0.78180 0.83951 0.10311 0.14651 0.08327 1.17473 0.81395 0.81564 0.22360 0.80451 0.72517 0.87667 0.09886 0.13621 0.09899 1.17438 0.81385 0.75564 0.47876 0.87628 0.80276 0.91626 0.00236 0.16166 -0.29287 1.17435 0.81397 0.75160 0.56211 0.87012 0.79077 0.96125 0.03850 0.15987 0.20951 1.17433 0.81398 0.74804 0.55796 0.88459 0.80492 0.93828 0.08271 0.18643 0.12814 1.17450 0.81393 0.74896 0.65450 0.90984 0.83834 0.78533 0.01619 0.19049 -0.03795 1.17450 0.81395 0.74905 0.66055 0.86928 0.84507 0.82148 0.00732 0.18708 -0.05271 1.17436 0.81405 0.75348 0.52285 0.92025 0.81829 0.88387 0.18324 0.20361 -0.04647 0.51510 0.25876 0.51436 0.28495 0.51490 0.27874 0.51732 0.26917 0.51253 0.27996 0.51226 0.26235 0.51392 0.26124 0.51259 0.27404 0.51682 0.25254 0.51556 0.27360 0.51567 0.27107 0.51657 0.26279 0.51458 0.26048 0.50742 0.22967 0.51123 0.18771 0.51375 0.27024 0.50745 0.18594 0.51128 0.25666 0.51309 0.25699 0.47694 0.16611 0.50420 0.20266 0.50575 0.23435 0.50263 0.19211 0.51186 0.23648 0.47239 0.14946 0.50642 0.20843 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl Cl O O O O N N 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 -0.046881 -0.043796 -0.314393 -0.292909 -0.402967 -0.266516 -0.084978 -0.437523 0.466595 -0.515337 -0.514391 -0.514163 -0.459204 -0.459806 -0.447679 -0.417219 -0.485765 0.164859 -0.173964 -0.382531 -0.510056 0.147736 0.231663 0.310920 -0.332040 -0.319363 -0.094119 -0.075558 -0.227515 0.226132 0.200692 0.206357 0.213509 0.207508 0.225394 0.224840 0.213376 0.230631 0.210838 0.213264 0.220641 0.224939 0.262915 0.301057 0.216002 0.306615 0.232058 0.229925 0.356956 0.293138 0.259897 0.305255 0.251657 0.378152 0.285148 0.00000 1.95221266e+00 -5.99798010e-01 2.15561371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9620 -1.5245 0.5479 5.2198 -181.4178 -180.1100 -192.0715 2.9978 -1.1896 -1.9395 3.1153 4.4231 -7.5384 2.9978 -1.1896 -1.9395 352.5182 -93.0365 -44.1066 95.2034 6.6284 39.2539 114.9323 -56.6145 -6.4668 8.1289 -20198.5068 -3491.5441 -2823.9430 526.6980 -192.1801 471.5017 -375.5237 -128.1005 -271.6362 -3998.5433 -4053.3184 -982.1722 -132.3129 -67.5414 216.6802 0 -2144.6701634 2.96E-9 1.014E-5 2.3161521,3.2884598,-5.6046119,2.2287796,-0.8844131,-1.4419876 C01[X(C21H26Cl2N2O4)] 1.9522127 -0.599798 0.2155614 @ -0.000000402 -0.000001314 0.000007018 -0.000002654 0.000002156 -0.000002126 0.000008125 -0.000029702 -0.000022627 0.000004136 -0.000000727 0.000004944 -0.000015634 -0.000020100 -0.000019385 -0.000038610 -0.000014485 0.000000769 -0.000002554 0.000004517 -0.000017072 0.000028020 0.000019736 -0.000010380 -0.000003002 -0.000000850 -0.000000274 0.000001062 0.000001234 0.000000592 -0.000002500 -0.000001322 0.000000539 -0.000001329 -0.000008157 0.000001976 0.000000575 -0.000001227 0.000001055 0.000001736 0.000002791 0.000002817 -0.000002929 -0.000001229 -0.000001071 0.000000352 -0.000004610 -0.000000938 -0.000002541 0.000007269 0.000007106 -0.000005212 0.000025198 0.000036097 -0.000032461 0.000008772 -0.000018111 0.000006750 0.000013239 -0.000000069 0.000005611 -0.000006849 -0.000012138 -0.000009309 -0.000021876 -0.000003105 0.000061253 0.000031995 0.000011779 0.000004813 0.000006402 0.000002115 -0.000001667 0.000002817 -0.000000153 0.000002146 -0.000006850 -0.000001287 0.000001217 -0.000002819 -0.000003228 0.000004840 -0.000001509 0.000005280 -0.000005674 0.000003199 0.000005892 -0.000001566 0.000003189 0.000000251 0.000000445 0.000000740 0.000001940 0.000000366 -0.000000482 0.000002011 -0.000000229 -0.000003089 0.000000202 0.000002689 0.000003172 0.000000298 -0.000001870 0.000001983 0.000001772 0.000000493 0.000002267 -0.000001283 -0.000000912 0.000005149 -0.000001900 -0.000002401 0.000001813 -0.000000696 0.000000753 0.000002803 -0.000002594 0.000001630 0.000001289 0.000000793 0.000001879 -0.000000067 -0.000002367 0.000002007 -0.000002028 -0.000000757 -0.000000196 -0.000001405 0.000003186 0.000003220 -0.000008331 0.000006164 0.000006333 -0.000004270 -0.000002214 -0.000003840 -0.000005761 0.000004288 0.000005126 -0.000004799 0.000003775 0.000005366 -0.000002710 0.000003777 -0.000003328 -0.000008435 0.000009405 -0.000006114 0.000008412 0.000004475 -0.000013546 0.000000292 -0.000010680 0.000000444 0.000000220 0.000000223 0.000001560 0.000002435 0.000005252 -0.000001475 0.000003197 -0.000002322 -0.000000995 -0.000001283 0.000000989 415.1416999999997 AuxInfo=1/0/N:14,15,20,21,10,11,12,13,16,17,25,26,29,24,28,27,19,23,22,18,9,2,1,8,7,5,6,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1,29.1/rA:55ClClO1O1OO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s11s14;s7s12;s7s13;s3s7;s8s18;s19;s20;s4s8;s5s6s21;s22;s24;s24;s1s26;s2s25;s27s28;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s8;s21;s21;s25;s26;s5;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000065987 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H26Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.1416999999997 0 1 AuxInfo=1/0/N:14,15,20,21,10,11,12,13,16,17,25,26,29,24,28,27,19,23,22,18,9,2,1,8,7,5,6,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1,29.1/rA:55ClClO1O1OO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s11s14;s7s12;s7s13;s3s7;s8s18;s19;s20;s4s8;s5s6s21;s22;s24;s24;s1s26;s2s25;s27s28;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s8;s21;s21;s25;s26;s5;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14842.inp" -scrdir="/scratch/" chk=000065987-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 35 35 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000384 0.000097 0.068872 0.022974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.896514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3034.4109413720 358 824 358 116 116 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C21H26Cl2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.1416999999997 AuxInfo=1/0/N:14,15,20,21,10,11,12,13,16,17,25,26,29,24,28,27,19,23,22,18,9,2,1,8,7,5,6,4,3/E:(1,2)(5,6)(7,8)(9,10)(11,12)(15,16)(22,23)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,27.1,28.1,29.1/rA:55ClClO1O1OO1NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;s10;s11s14;s7s12;s7s13;s3s7;s8s18;s19;s20;s4s8;s5s6s21;s22;s24;s24;s1s26;s2s25;s27s28;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s8;s21;s21;s25;s26;s5;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2022864 0.0583332 0.0533707 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= 27495 NPrTT= 137188 LenC2= 20993 LenP2D= 62519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 7.08D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 321 321 322 325 325 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -2144.02913101907 -2143.33055882238 0.698572196694 -2144.16048728312 -0.829928460736 -2144.47690249976 -0.316415216641 -2144.60440785497 -0.127505355214 -2144.65327186342 -0.048864008444 -2144.66685100381 -0.013579140392 -2144.66930322758 -0.002452223768 -2144.66963013106 -0.000326903480 -2144.66965683862 -0.000026707559 -2144.66966220554 -0.000005366923 -2144.67021343072 -0.000551225177 -2144.67022419358 -0.000010762862 -2144.67021664744 0.000007546134 -2144.67022553436 -0.000008886919 -2144.67022594438 -0.000000410014 -2144.67022595090 -0.000000006525 -2144.67022595122 -0.000000000320 -2144.67022595150 -0.000000000275 -2144.67022595147 0.000000000028 -2144.67022595 20 2.136118607675e+03 -1.111092749133e+04 3.795727716330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408040 IEndB= 408040 NGot= 939524096 MDV= 939261219 LenX= 939261219 LenY= 939132614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523184 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= 640000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.81D-14 1.00D-09 XBig12= 4.62D+02 8.07D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.81D-14 1.00D-09 XBig12= 1.71D+02 2.58D+00. 165 vectors produced by pass 2 Test12= 2.81D-14 1.00D-09 XBig12= 5.19D-01 1.33D-01. 165 vectors produced by pass 3 Test12= 2.81D-14 1.00D-09 XBig12= 6.76D-04 3.08D-03. 109 vectors produced by pass 4 Test12= 2.81D-14 1.00D-09 XBig12= 1.70D-07 3.18D-05. 13 vectors produced by pass 5 Test12= 2.81D-14 1.00D-09 XBig12= 2.91D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 2.81D-14 1.00D-09 XBig12= 6.50D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 785 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.217 13.736 249.591 -11.653 36.893 227.053 525.146 40.541 456.247 -30.058 113.162 414.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11609.900S 2017-05-31T04:42:13.000+02:00 -100.71494 -100.71218 -18.81491 -18.77334 -18.74242 -18.74041 -14.04289 -14.03162 -10.04532 -10.01295 -10.00743 -9.98727 -9.98505 -9.95799 -9.94770 -9.94259 -9.93990 -9.93828 -9.93344 -9.93080 -9.92374 -9.91959 -9.91531 -9.90177 -9.90122 -9.89511 -9.89483 -9.89338 -9.89256 -9.19392 -9.19116 -7.01983 -7.01706 -7.00588 -7.00552 -7.00317 -7.00272 -1.02308 -0.95950 -0.95032 -0.94172 -0.86808 -0.85237 -0.83604 -0.79944 -0.77356 -0.76683 -0.74255 -0.70977 -0.70589 -0.69880 -0.68292 -0.67644 -0.64341 -0.63170 -0.61481 -0.59028 -0.58345 -0.56876 -0.55646 -0.54344 -0.53522 -0.51659 -0.50890 -0.49664 -0.47698 -0.46655 -0.46374 -0.45513 -0.44405 -0.43921 -0.43234 -0.42979 -0.42587 -0.41732 -0.41574 -0.41080 -0.40224 -0.40154 -0.39566 -0.39210 -0.38387 -0.37956 -0.37193 -0.36772 -0.35917 -0.35717 -0.35427 -0.34950 -0.34873 -0.34544 -0.33956 -0.33438 -0.33120 -0.32652 -0.32193 -0.32119 -0.31541 -0.31306 -0.29774 -0.29703 -0.28350 -0.28281 -0.28093 -0.28054 -0.27692 -0.27569 -0.27238 -0.27148 -0.24379 -0.24160 -0.23459 -0.22659 -0.22373 -0.21150 -0.20992 -0.09119 -0.06253 -0.05597 -0.04297 -0.03372 -0.00461 -0.00061 0.03566 0.06268 0.06395 0.07316 0.07637 0.08267 0.08391 0.08617 0.09291 0.09460 0.09761 0.10678 0.10849 0.11593 0.12219 0.12540 0.12913 0.13340 0.13449 0.13725 0.14458 0.14699 0.14869 0.15291 0.15322 0.15768 0.16053 0.16215 0.16693 0.17437 0.17672 0.17968 0.18410 0.19038 0.19306 0.20158 0.20476 0.21007 0.21096 0.21392 0.21582 0.22372 0.22955 0.23298 0.24116 0.24796 0.24860 0.25806 0.26085 0.26548 0.26692 0.27049 0.27312 0.28029 0.28462 0.28748 0.29249 0.29754 0.30358 0.30883 0.31193 0.31709 0.32180 0.32888 0.33647 0.33728 0.34187 0.34387 0.34845 0.35304 0.35395 0.35694 0.36184 0.36539 0.37025 0.37364 0.37773 0.38235 0.38987 0.39625 0.39902 0.40425 0.40850 0.41053 0.41641 0.42147 0.42820 0.43439 0.43910 0.44503 0.44952 0.45709 0.46077 0.46320 0.46992 0.47854 0.48048 0.48589 0.49236 0.50454 0.51324 0.51974 0.52648 0.53361 0.53996 0.54522 0.54714 0.55619 0.56762 0.57662 0.58935 0.59971 0.60522 0.61585 0.61855 0.62408 0.62946 0.63675 0.64489 0.66138 0.66935 0.67604 0.67744 0.67944 0.69271 0.69661 0.70432 0.72195 0.73619 0.74453 0.75383 0.77079 0.77729 0.80847 0.81099 0.82360 0.83292 0.84155 0.85768 0.86522 0.88362 0.88803 0.89568 0.89734 0.89936 0.91487 0.92844 0.92915 0.94006 0.95209 0.95576 0.96176 0.97457 0.98094 0.99256 0.99985 1.01205 1.02197 1.03087 1.03825 1.04673 1.06669 1.06868 1.07656 1.09292 1.10033 1.10582 1.12139 1.12652 1.13215 1.15016 1.15912 1.16013 1.17560 1.19604 1.19712 1.21234 1.21709 1.22427 1.24224 1.26099 1.26972 1.28139 1.31065 1.32432 1.34095 1.37524 1.41132 1.42691 1.43972 1.49390 1.51140 1.52366 1.54279 1.61154 1.69583 1.71642 1.76195 5.86032 5.87084 5.88912 5.89806 5.90255 5.90885 8.77127 8.84275 22.25742 22.36236 22.45095 22.46312 22.48699 22.49590 22.55849 22.58091 22.59497 22.60422 22.61537 22.62437 22.64014 22.65100 22.65645 22.66841 22.67195 22.68952 22.69783 22.70294 22.75921 31.51126 31.53435 41.45760 41.53372 41.55628 41.57918 217.66724 217.75277 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl Cl O O O O N N 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 -0.046895 -0.043773 -0.314407 -0.292919 -0.402945 -0.266476 -0.085088 -0.437567 0.466292 -0.515049 -0.514202 -0.514349 -0.459204 -0.459948 -0.447667 -0.417152 -0.485545 0.164694 -0.173847 -0.382183 -0.510242 0.147784 0.231601 0.310993 -0.331886 -0.319575 -0.094128 -0.075656 -0.227468 0.226084 0.200700 0.206298 0.213495 0.207516 0.225401 0.224894 0.213397 0.230666 0.210860 0.213280 0.220667 0.224907 0.262941 0.301062 0.215979 0.306562 0.231984 0.229833 0.356956 0.293177 0.259931 0.305210 0.251708 0.378148 0.285153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.046895 -0.043773 -0.314407 -0.292919 -0.024798 -0.266476 -0.085088 -0.080611 0.466292 -0.088265 -0.094409 -0.081433 -0.020913 -0.018422 -0.013720 0.070696 0.031497 0.164694 0.132715 0.079633 0.042865 0.147784 0.231601 0.310993 -0.026676 -0.067868 -0.094128 -0.075656 0.057685 0.00000 1.98698840e+00 2.69599424e-01 -4.42113357e-01 3.46217102e+02 1.37358736e+01 2.49590869e+02 -1.16528963e+01 3.68925389e+01 2.27052671e+02 0.0005 0.0013 0.0025 2.7435 4.5537 6.7575 7.1794 15.2603 25.9537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0156 14.7610 25.9422 39.2132 42.3191 44.4048 57.6876 62.2850 75.8485 85.2888 103.3968 113.6837 121.7745 130.6331 146.2742 157.8600 176.5939 183.4534 192.5355 200.4593 220.7461 239.8072 246.7286 282.9931 299.3682 314.3447 336.7950 357.9072 364.7910 388.1410 392.2321 410.1612 415.4834 425.7290 451.9902 466.4417 474.0487 490.6122 501.0586 513.0725 519.2807 558.0940 589.0348 599.5383 623.7357 633.2261 640.9920 654.1597 669.0117 697.7608 698.6716 714.8127 733.9738 752.3454 781.5477 788.8937 797.5223 805.8086 809.0616 838.5478 870.2709 877.9468 880.7462 892.3415 902.7471 929.4676 934.7506 944.9454 955.9490 969.0752 979.7082 981.4031 994.1371 1001.7303 1013.0057 1034.2741 1044.4341 1048.6488 1055.0535 1067.9491 1085.7676 1091.4978 1109.8283 1110.3646 1114.2291 1143.8200 1154.1429 1157.2210 1177.8296 1186.0367 1194.7923 1196.8353 1211.9461 1223.7889 1234.1904 1239.9381 1246.2025 1260.6508 1266.2807 1272.0624 1276.0165 1279.3996 1296.3848 1302.3768 1314.2015 1325.7125 1328.8246 1337.5059 1344.5931 1347.9380 1350.4493 1373.7787 1377.8929 1378.5237 1403.0039 1418.8691 1435.1820 1435.5182 1450.8229 1456.0579 1460.5455 1463.7024 1470.3064 1474.8170 1475.2451 1479.6148 1493.9392 1505.1138 1551.8464 1576.4809 1591.5760 1596.0098 1649.3931 2967.8688 2973.2499 2975.1995 2979.0860 2981.2689 2984.1145 2996.6462 3002.1094 3012.0311 3012.1494 3033.6395 3035.6590 3043.3023 3044.8729 3047.0933 3053.6799 3065.3635 3077.0289 3079.0189 3090.2611 3093.4228 3168.4762 3175.7568 3185.3010 3415.0926 3517.8055 12.7855 5.9540 7.6528 4.5589 4.9479 4.0087 3.5185 5.0180 9.1660 3.1017 7.4268 5.0189 5.8157 5.6290 5.7172 4.0335 6.6468 4.2546 6.1882 4.5459 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