Gaussian 09 GINC-KIMIK2030 CBGUSER 000249956 EM64L-G09RevD.01 2-Feb-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 323.6651999999998 0 1 AuxInfo=1/0/N:17,18,15,16,14,13,24,23,22,21,20,19,7,5,12,8,6,10,9,11,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,15.3,18.3,19.3,20.3/rA:57ClOOOCCCCC3C3C3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5;s7;s2s9;s10s11;s9;s10s13;s6;s6;s8;s8;s2;s3s19;s3;s4s21;s4;s1s23;s5;s5;s6;s7;s7;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9594.inp" -scrdir="/scratch/" chk=000249956.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249956 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 35 16 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 11 19 20 21 22 23 6 9 25 26 15 16 27 8 10 28 29 17 18 30 11 13 12 14 12 31 14 32 33 34 35 36 37 38 39 40 41 42 43 44 45 20 46 47 48 49 22 50 51 52 53 24 54 55 56 57 1.7927 1.3838 1.4507 1.4375 1.4509 1.4391 1.4474 1.5472 1.4999 1.1118 1.1084 1.5344 1.5332 1.1184 1.5477 1.5033 1.1093 1.1076 1.5326 1.5318 1.1269 1.4175 1.3963 1.4047 1.399 1.3952 1.088 1.4015 1.0905 1.0866 1.0953 1.0945 1.0954 1.0951 1.0972 1.0953 1.0957 1.0955 1.0949 1.0947 1.0975 1.0952 1.5309 1.106 1.1048 1.1066 1.1071 1.5284 1.1127 1.1049 1.1072 1.1059 1.5209 1.1066 1.1072 1.1046 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 20 22 6 6 6 9 9 25 5 5 5 15 15 16 8 8 8 10 10 28 7 7 7 17 17 18 5 5 11 7 7 12 2 2 9 10 10 11 9 9 14 10 10 13 6 6 6 34 34 35 6 6 6 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 2 2 2 20 20 46 3 3 3 19 19 48 3 3 3 22 22 50 4 4 4 21 21 52 4 4 4 24 24 54 1 1 1 23 23 56 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 21 23 9 25 26 25 26 26 15 16 27 16 27 27 10 28 29 28 29 29 17 18 30 18 30 30 11 13 13 12 14 14 9 12 12 11 31 31 14 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 22 50 51 50 51 51 21 52 53 52 53 53 24 54 55 54 55 55 23 56 57 56 57 57 118.5657 115.7473 115.2194 112.4515 109.4217 109.7662 110.0614 109.5522 105.3433 109.8495 111.0508 108.4498 110.7427 108.373 108.2919 111.4263 109.7889 109.6863 109.5739 111.1103 105.0609 110.2308 110.9381 108.1184 110.8669 108.4544 108.1322 121.0684 121.6946 117.2369 119.344 121.1153 119.5377 114.3418 123.5082 122.1102 119.3071 120.3201 120.3716 121.4676 119.3131 119.2162 120.31 120.2291 119.4606 111.0969 111.64 111.6429 107.4847 107.1899 107.5575 111.4267 110.5905 111.5711 107.7116 107.6964 107.6678 111.6973 111.2386 111.689 107.0737 107.4664 107.4295 111.574 111.1697 111.8356 107.5491 107.3484 107.1223 109.324 100.9725 111.7772 112.654 111.9187 109.7237 110.1981 102.2805 111.7406 111.6606 111.2358 109.4134 104.6251 107.3416 111.325 111.856 111.974 109.5518 112.1003 101.1421 109.8959 112.0006 111.1545 110.1357 105.3944 111.4164 105.5545 113.4216 111.3303 109.3975 110.3975 107.4768 107.1618 112.2699 110.3686 108.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 21 21 21 20 20 20 23 23 23 22 22 22 9 9 9 25 25 25 26 26 26 6 6 25 25 26 26 5 5 5 16 16 16 27 27 27 5 5 5 15 15 15 27 27 27 10 10 10 28 28 28 29 29 29 8 8 28 28 29 29 7 7 7 18 18 18 30 30 30 7 7 7 17 17 17 30 30 30 5 5 13 13 5 5 11 11 7 7 14 14 7 7 12 12 2 2 9 9 9 9 32 32 2 2 2 46 46 46 47 47 47 3 3 3 50 50 50 51 51 51 4 4 4 54 54 54 55 55 55 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 11 11 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 9 12 20 46 47 19 48 49 22 50 51 21 52 53 24 54 55 15 16 27 15 16 27 15 16 27 11 13 11 13 11 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 18 30 17 18 30 17 18 30 12 14 12 14 12 14 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 2 12 2 12 14 32 14 32 11 31 11 31 13 33 13 33 10 31 10 31 10 33 10 33 3 48 49 3 48 49 3 48 49 4 52 53 4 52 53 4 52 53 1 56 57 1 56 57 1 56 57 162.114 -20.1409 -86.8646 154.205 37.6122 -95.2193 145.9262 28.9887 -145.6815 95.3357 -24.5496 -68.3115 172.212 55.8264 137.9778 14.5516 -104.1006 -173.9 63.252 -55.6249 63.4674 -59.3805 -178.2574 -51.6728 -174.5208 66.6024 -113.2984 66.5522 8.9731 -171.1763 124.3533 -55.7961 179.3394 59.3713 -61.0645 -57.6311 -177.5992 61.965 61.0167 -58.9514 -179.3872 -178.9285 -59.1566 60.655 58.7403 178.5122 -61.6762 -59.9567 59.8152 179.6269 -166.4038 70.4026 -48.0085 -44.8245 -168.018 73.5708 70.1382 -53.0554 -171.4665 69.7899 -109.5766 -51.9142 128.7193 -167.566 13.0675 -59.8015 -179.3827 60.5895 63.4336 -56.1476 -176.1754 -177.9905 62.4283 -57.5995 -175.5274 -55.4725 64.2167 61.6461 -178.299 -58.6098 -57.1246 62.9303 -177.3805 -2.3594 179.8603 177.7836 0.0033 -178.5997 0.7488 1.2564 -179.3951 -177.6241 2.7904 1.7526 -177.8329 178.829 -0.9691 -0.5363 179.6656 -179.0783 0.507 -1.5039 178.0814 -1.0072 178.7924 179.6436 -0.5567 121.6349 -125.4128 -2.8639 -126.9625 -14.0102 108.5387 -2.7591 110.1932 -127.2579 100.8073 -146.2996 -22.6263 -143.3072 -30.4142 93.2591 -19.8944 92.9986 -143.328 -90.4854 149.6129 27.8001 31.6562 -88.2455 149.9417 155.5541 35.6524 -86.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 342 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 57 57 57 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= 23005 NPrTT= 113177 LenC2= 20278 LenP2D= 61215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.29D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00255 0.00261 0.00295 0.00314 0.00332 0.00338 0.00404 0.00466 0.00513 0.00563 0.00973 0.01023 0.01333 0.01509 0.01611 0.01836 0.01976 0.02083 0.02095 0.02107 0.02123 0.02171 0.02245 0.02854 0.03485 0.03525 0.03934 0.04183 0.04659 0.04741 0.04766 0.04836 0.04868 0.05183 0.05220 0.05409 0.05426 0.05438 0.05445 0.05456 0.05485 0.05521 0.05529 0.05533 0.05558 0.05571 0.05620 0.05730 0.05805 0.05966 0.06011 0.06095 0.06458 0.06673 0.07120 0.09487 0.09620 0.11026 0.11246 0.11679 0.11782 0.12258 0.12970 0.13113 0.13244 0.13528 0.14080 0.14214 0.14827 0.15625 0.15943 0.15976 0.15983 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16019 0.16025 0.16058 0.16123 0.16255 0.16678 0.16860 0.16928 0.17423 0.21583 0.21918 0.22396 0.22554 0.22711 0.22920 0.23747 0.24360 0.24408 0.24712 0.24905 0.25309 0.25812 0.26367 0.27633 0.27966 0.28193 0.28970 0.29142 0.29257 0.29352 0.29469 0.30083 0.30945 0.31373 0.31740 0.32165 0.32356 0.32436 0.32558 0.32662 0.32689 0.32789 0.32832 0.32871 0.32928 0.32969 0.32996 0.33014 0.33079 0.33170 0.33212 0.33526 0.33637 0.33983 0.34157 0.34186 0.34196 0.34203 0.34213 0.34220 0.34243 0.34262 0.34274 0.34296 0.34720 0.34802 0.35074 0.35395 0.35904 0.36979 0.38233 0.39310 0.39944 0.40136 0.41495 0.42605 0.43776 0.45460 0.45753 0.46595 0.47417 0.49853 0.75482 RFO step: Lambda=-5.62489947D-08. 1 2 3 0.00138876 0.00000109 0.00000000 0.00000055 0.00000001 0.00000001 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 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0.00007 0.00003 -0.00003 0.00003 -0.00002 0.00003 0.00009 0.00009 -0.00001 0.00005 0.00005 0.00012 0.00018 0.00019 0.00073 0.00064 0.00052 0.00062 0.00053 0.00041 0.00069 0.00060 0.00047 -0.00012 -0.00027 -0.00011 -0.00007 -0.00022 -0.00006 -0.00008 -0.00023 -0.00007 3.58328 2.67322 2.78506 2.77400 2.79467 2.77374 2.77366 2.95258 2.87256 2.08799 2.09503 2.92241 2.92086 2.09970 2.94805 2.87888 2.09687 2.09454 2.92197 2.92109 2.09943 2.69436 2.67289 2.68084 2.67455 2.67312 2.07118 2.67098 2.07395 2.07157 2.08999 2.09113 2.09247 2.09038 2.08823 2.09070 2.09259 2.08986 2.09098 2.09063 2.08804 2.09312 2.89765 2.09265 2.08979 2.09233 2.09489 2.88937 2.09615 2.09551 2.08706 2.09934 2.87064 2.08792 2.10651 2.08069 2.07852 2.09003 2.00273 2.01149 1.98727 1.89416 1.88353 1.91587 1.90283 1.87690 1.91972 1.95443 1.87552 1.93599 1.88962 1.88611 1.99951 1.88319 1.89127 1.91361 1.91054 1.86051 1.92357 1.94806 1.87810 1.93776 1.88618 1.88774 2.13280 2.10908 2.04124 2.09737 2.12015 2.06562 2.01559 2.14892 2.11844 2.10760 2.08304 2.09192 2.13230 2.06461 2.08622 2.10106 2.08795 2.09417 1.93950 1.94493 1.93099 1.88457 1.87990 1.88146 1.93382 1.94247 1.92963 1.88741 1.88963 1.87895 1.93169 1.94037 1.94440 1.87892 1.88115 1.88475 1.93778 1.94335 1.92923 1.89090 1.87985 1.88046 1.97314 1.83077 1.93390 1.88897 1.93873 1.89306 1.99326 1.84487 1.92529 1.88590 1.92224 1.88760 1.89180 1.91789 1.91969 1.91880 1.90931 1.90631 1.98135 1.81963 1.94436 1.90408 1.91559 1.89461 1.89360 1.93977 1.90409 1.94224 1.87914 1.90371 1.94836 1.83689 1.83472 1.95100 1.94668 1.94003 -2.80636 0.35801 -1.82590 2.40286 0.36345 -1.62842 2.58406 0.54747 -2.76907 1.41689 -0.68234 -1.34535 2.86781 0.82777 2.55946 0.41859 -1.68118 -3.02988 1.09215 -0.97648 1.11404 -1.04712 -3.11575 -0.91500 -3.07616 1.13840 -1.78964 1.33963 0.33767 -2.81624 2.38945 -0.76446 3.11208 1.00938 -1.08363 -0.99926 -3.10196 1.08822 1.06745 -1.03525 -3.12826 -3.12536 -1.02457 1.06275 1.00581 3.10660 -1.08926 -1.06302 1.03777 3.12509 -3.04227 1.07918 -0.98939 -0.90577 -3.06751 1.14711 1.10234 -1.05940 -3.12796 1.09143 -2.04025 -1.02848 2.12303 -3.06366 0.08785 -1.07755 3.11835 1.01518 1.09014 -0.99715 -3.10032 -3.12543 1.07047 -1.03270 -3.10380 -0.99530 1.09424 1.02567 3.13418 -1.05947 -1.04100 1.06750 -3.12615 -0.00407 3.11518 -3.13380 -0.01455 -3.12545 0.02721 0.00445 -3.12608 -3.13342 -0.02981 -0.00144 3.10218 3.12331 -0.01618 -0.00855 3.13515 3.13084 0.02742 0.01334 -3.09009 0.00708 -3.13663 3.13747 -0.00623 1.26265 -2.97327 -0.91487 -3.00049 -0.95323 1.10518 -0.92409 1.12317 -3.10161 1.40072 -2.86171 -0.78786 -2.78581 -0.76505 1.30880 -0.69252 1.32823 -2.88110 -1.28700 2.94385 0.75978 0.85236 -1.19997 2.89914 2.93770 0.88537 -1.29871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.006777 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 11 19 20 21 22 23 6 9 25 26 15 16 27 8 10 28 29 17 18 30 11 13 12 14 12 31 14 32 33 34 35 36 37 38 39 40 41 42 43 44 45 20 46 47 48 49 22 50 51 52 53 24 54 55 56 57 1.8962 1.4146 1.4738 1.4679 1.4788 1.4678 1.4677 1.5624 1.5201 1.1049 1.1086 1.5465 1.5456 1.1111 1.5601 1.5234 1.1096 1.1084 1.5462 1.5458 1.111 1.4258 1.4144 1.4186 1.4153 1.4146 1.096 1.4134 1.0975 1.0962 1.106 1.1066 1.1073 1.1062 1.105 1.1063 1.1073 1.1059 1.1065 1.1063 1.1049 1.1076 1.5333 1.1074 1.1059 1.1072 1.1085 1.529 1.1092 1.1089 1.1044 1.1109 1.5191 1.1049 1.1147 1.1011 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 20 22 6 6 6 9 9 25 5 5 5 15 15 16 8 8 8 10 10 28 7 7 7 17 17 18 5 5 11 7 7 12 2 2 9 10 10 11 9 9 14 10 10 13 6 6 6 34 34 35 6 6 6 37 37 38 8 8 8 40 40 41 8 8 8 43 43 44 2 2 2 20 20 46 3 3 3 19 19 48 3 3 3 22 22 50 4 4 4 21 21 52 4 4 4 24 24 54 1 1 1 23 23 56 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 21 23 9 25 26 25 26 26 15 16 27 16 27 27 10 28 29 28 29 29 17 18 30 18 30 30 11 13 13 12 14 14 9 12 12 11 31 31 14 32 32 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 47 46 47 47 19 48 49 48 49 49 22 50 51 50 51 51 21 52 53 52 53 53 24 54 55 54 55 55 23 56 57 56 57 57 119.7572 114.7461 115.236 113.8627 108.527 107.9181 109.7733 109.0229 107.5372 109.9911 111.9794 107.4615 110.9258 108.2659 108.0654 114.5576 107.8976 108.3664 109.6404 109.4688 106.6008 110.2161 111.6142 107.6043 111.0265 108.071 108.1588 122.1972 120.8431 116.9562 120.168 121.4776 118.3521 115.4834 123.1305 121.3731 120.7595 119.3397 119.8651 122.1725 118.2941 119.5304 120.3803 119.6325 119.9871 111.1258 111.4339 110.6385 107.9776 107.7103 107.8005 110.8009 111.2946 110.561 108.139 108.2682 107.6544 110.6782 111.1732 111.406 107.6539 107.7822 107.9895 111.0285 111.3433 110.5367 108.3383 107.7078 107.7449 113.061 104.8936 110.8081 108.2292 111.0731 108.4623 114.2069 105.706 110.3053 108.0425 110.1486 108.1511 108.3894 109.8912 109.9923 109.944 109.3894 109.2209 113.5057 104.2652 111.4045 109.1038 109.755 108.555 108.4915 111.1409 109.0996 111.2805 107.6669 109.0755 111.6281 105.243 105.1186 111.7811 111.5464 111.1587 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 19 19 11 11 11 21 21 21 20 20 20 23 23 23 22 22 22 9 9 9 25 25 25 26 26 26 6 6 25 25 26 26 5 5 5 16 16 16 27 27 27 5 5 5 15 15 15 27 27 27 10 10 10 28 28 28 29 29 29 8 8 28 28 29 29 7 7 7 18 18 18 30 30 30 7 7 7 17 17 17 30 30 30 5 5 13 13 5 5 11 11 7 7 14 14 7 7 12 12 2 2 9 9 9 9 32 32 2 2 2 46 46 46 47 47 47 3 3 3 50 50 50 51 51 51 4 4 4 54 54 54 55 55 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 11 11 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 9 12 20 46 47 19 48 49 22 50 51 21 52 53 24 54 55 15 16 27 15 16 27 15 16 27 11 13 11 13 11 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 18 30 17 18 30 17 18 30 12 14 12 14 12 14 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 2 12 2 12 14 32 14 32 11 31 11 31 13 33 13 33 10 31 10 31 10 33 10 33 3 48 49 3 48 49 3 48 49 4 52 53 4 52 53 4 52 53 1 56 57 1 56 57 1 56 -160.7839 20.5129 -104.6153 137.6722 20.8242 -93.2953 148.0735 31.3877 -158.6264 81.2046 -39.0727 -77.1481 164.2428 47.3498 146.7149 24.0566 -96.2555 -173.6206 62.5531 -55.9705 63.8058 -60.0206 -178.5441 -52.4482 -176.2745 65.2019 -102.5399 76.76 19.3472 -161.3528 136.9052 -43.7948 178.3002 57.8257 -62.095 -57.2627 -177.7372 62.3421 61.1502 -59.3243 -179.2449 -179.0879 -58.7232 60.8705 57.6113 177.976 -62.4302 -60.9229 59.4417 179.0355 -174.2961 61.8429 -56.6735 -51.891 -175.7519 65.7316 63.1688 -60.6921 -179.2086 62.6048 -116.8271 -58.8499 121.7182 -175.4593 5.1088 -61.7393 178.6695 58.1666 62.4613 -57.13 -177.6329 -179.0731 61.3357 -59.1673 -177.8495 -57.0446 62.6787 58.7481 179.5529 -60.7238 -59.6646 61.1403 -179.1364 -0.2278 178.5002 -179.5535 -0.8255 -179.0859 1.5484 0.2495 -179.1162 -179.5356 -1.7108 -0.0862 177.7386 178.9585 -0.9242 -0.4833 179.6339 179.3895 1.576 0.7606 -177.0528 0.4039 -179.7138 179.762 -0.3556 72.343 -170.3609 -52.4233 -171.9148 -54.6187 63.3189 -52.9537 64.3425 -177.7199 80.2134 -164.0007 -45.1709 -159.6506 -43.8646 74.9651 -39.7179 76.068 -165.1022 -73.733 168.6858 43.5384 48.8406 -68.7406 166.112 168.3222 50.741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:17,18,15,16,14,13,24,23,22,21,20,19,7,5,12,8,6,10,9,11,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,15.3,18.3,19.3,20.3/rA:57ClOOOCCCCC3C3C3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5;s7;s2s9;s10s11;s9;s10s13;s6;s6;s8;s8;s2;s3s19;s3;s4s21;s4;s1s23;s5;s5;s6;s7;s7;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1994300 0.1948597 0.1259110 -9.94920 -9.94909 -9.94871 -9.94255 -9.93855 -9.93481 -9.90066 -9.89964 -9.89433 -9.89067 -9.89030 -9.88936 -9.88800 -9.88405 -9.87705 -9.87521 -9.87161 -9.86713 -9.86206 -9.17313 -6.99843 -6.98521 -6.98478 -0.97436 -0.95257 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-0.01347 -0.00069 0.02444 0.01480 0.00444 -0.02348 0.07759 0.00981 0.00524 0.01269 0.06822 -0.01882 0.00056 -0.01639 0.02234 -0.00274 -0.00297 -0.02773 -0.00292 -0.00372 -0.00065 -0.00234 -0.01541 -0.01347 0.01893 -0.04504 0.03216 0.04164 0.04130 -0.02657 0.05709 -0.12350 -0.10460 0.01226 0.00175 0.03427 0.01348 -0.00136 0.00418 -0.09708 -0.02615 0.35104 -0.31138 -0.08129 0.10704 -0.16590 -0.00933 -0.52083 -0.22340 -0.45048 -0.69488 -0.13545 0.25573 0.11998 -0.21506 0.09324 -0.32117 0.06362 -0.20494 -0.31913 0.21078 0.11933 0.31822 0.24256 0.04340 0.25164 0.22315 -0.87476 0.29373 0.37506 0.26830 0.41075 -1.00188 -0.75055 0.51810 0.17631 -0.17406 -0.21145 0.25112 0.06287 0.35392 -0.03051 0.31056 0.13969 -0.00463 -0.20044 0.17846 0.31425 0.06550 0.22015 -0.38996 0.03403 -0.38534 0.10983 -0.13127 -0.14635 0.41484 -0.11898 -0.31475 0.16561 0.06838 0.29155 0.07757 0.01497 -0.73017 -0.09921 -0.00082 -0.09052 -0.19163 0.18870 0.15113 -0.12200 -0.05850 0.16460 -0.24439 -0.25285 -0.06226 0.15403 0.00035 -0.03830 0.06382 -0.00709 0.05177 -0.00082 0.02896 -0.27710 -0.29060 0.57936 0.00483 0.06089 0.34474 -0.09915 -0.14028 -0.07233 0.13595 0.08556 -0.16646 0.22569 -0.25895 0.15512 -0.17638 0.02730 -0.13431 0.13803 -0.07055 -0.10585 0.02376 0.06159 0.08416 -0.06808 -0.01970 -0.00198 -0.05418 -0.26718 0.00356 -0.03380 -0.06650 -0.07116 0.62412 -0.05459 -0.12276 0.31193 -0.02870 0.21336 -0.53775 0.27655 -0.49776 -0.66059 0.73576 0.60583 -0.63334 0.67962 0.24596 -0.24020 -0.54043 0.22603 0.60748 0.26853 -0.53480 0.34970 -0.46279 0.22049 0.27473 0.02053 1.10667 -0.63420 0.16039 -0.10059 -0.48820 -0.13147 -0.08717 0.16592 1.14267 -0.61973 0.55666 -0.50461 0.10892 0.36246 -0.20623 -0.04141 -0.18824 -0.08583 0.24917 -0.43938 -0.33386 -0.04761 0.17997 -0.13854 -0.10219 0.16676 0.05129 0.01908 -0.25343 0.41101 0.28383 0.25714 0.10403 0.10656 -0.04705 -0.01129 -0.02564 0.01212 0.15556 0.03849 0.10664 -0.05290 0.18989 0.05465 -0.11446 -0.00435 -0.01379 -0.12781 0.04436 0.04017 -0.02521 0.01129 0.01529 0.06663 0.07753 -0.02622 -0.00589 0.00247 -0.00226 -0.00319 0.00175 0.00290 -0.00304 -0.00157 -0.00176 -0.00005 -0.01035 -0.00034 -0.00127 0.00017 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -0.9242 1.5913 -0.2550 1.8578 -144.9859 -155.4176 -154.2138 -2.4314 3.8369 -4.1989 6.5532 -3.8785 -2.6747 -2.4314 3.8369 -4.1989 22.8147 -26.2638 -38.9477 25.0304 39.4625 12.3544 19.0817 -5.6743 -0.5460 -10.5302 -5291.8957 -5452.3633 -1706.1684 -289.0241 7.2422 -163.9838 -392.6088 50.3914 -376.1329 -1816.0435 -1166.3916 -1258.4196 -109.3375 26.7191 -20.9529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:17,18,15,16,14,13,24,23,22,21,20,19,7,5,12,8,6,10,9,11,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,15.3,18.3,19.3,20.3/rA:57ClOOOCCCCC3C3C3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5;s7;s2s9;s10s11;s9;s10s13;s6;s6;s8;s8;s2;s3s19;s3;s4s21;s4;s1s23;s5;s5;s6;s7;s7;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2145122 0.1366078 0.0973837 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= 302 302 303 303 303 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 113177 LenC2= 19679 LenP2D= 58957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.68D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 295 297 298 300 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1465.67392809047 -1465.82483783645 -0.150909745977 -1466.13864645789 -0.313808621442 -1466.14477825502 -0.006131797128 -1466.16256313069 -0.017784875665 -1466.16379669853 -0.001233567841 -1466.16385691944 -0.000060220910 -1466.16386962195 -0.000012702511 -1466.16412470971 -0.000255087762 -1466.16412959146 -0.000004881751 -1466.16412729414 0.000002297319 -1466.16413064113 -0.000003346984 -1466.16413068765 -0.000000046526 -1466.16413068867 -0.000000001022 -1466.16413068885 -0.000000000173 -1466.16413068879 0.000000000061 -1466.16413069 16 1.460924947926e+03 -8.340386125505e+03 2.961875651596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. -3.63613246e-01 6.26078170e-01 -1.00315046e-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 55 56 57 17 8 8 8 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 1 1 1 1 0.006493940 -0.030291072 -0.004962920 -0.001420255 -0.008230173 -0.008810491 -0.010108062 0.010442917 -0.000690976 0.000730058 0.000241754 0.013312851 -0.003211371 -0.006373012 -0.008871486 0.000308561 -0.004812020 0.001642079 0.005914032 0.002635169 -0.003959819 0.000487866 0.005414137 -0.003931153 0.001555377 0.001520123 -0.004439774 0.009815326 0.002952101 0.000245305 0.000167572 -0.009048141 0.003599153 0.000943924 0.000338218 0.001450609 0.001455791 -0.004956603 0.005255412 0.001988113 -0.003445200 0.004110225 -0.000232137 -0.001410859 0.003449383 0.005601622 -0.001323327 0.003086126 -0.001912564 0.003401582 -0.000294933 -0.005901672 -0.003156356 0.000168827 -0.005757035 -0.013012736 -0.013828129 -0.006275341 0.006617227 -0.012607609 0.011857583 0.013104371 -0.005203798 0.014098392 0.003834620 0.014878343 -0.005579727 0.007588562 0.004346084 -0.020694024 0.024751638 0.011410870 0.001090480 -0.000091775 0.005231848 0.000309222 -0.001659002 0.002843001 -0.002252784 0.000938301 -0.004016349 -0.001711032 0.002572676 -0.000491184 -0.001603803 -0.000191310 0.002108306 0.013230899 -0.000771257 0.006488380 0.003058195 0.003913642 -0.000625971 -0.000247586 -0.004279028 0.001753314 0.004970708 0.000708694 0.004091596 -0.004623655 -0.001258199 0.005607138 0.004951554 -0.006248328 -0.001264610 -0.003260131 0.002308542 -0.006604389 -0.003438091 -0.001623915 0.005130406 0.002373274 0.003312672 0.001438639 -0.003363936 -0.000559754 -0.006935847 0.005911482 -0.002570435 0.003941588 -0.003631192 0.005556010 0.003148904 0.001866892 0.001390487 -0.007266725 -0.004108112 0.006033696 0.002504479 -0.003081737 -0.004336881 0.000082826 0.007551568 -0.000338289 0.003000277 -0.001065058 0.007311647 -0.000280279 -0.005138754 0.002339166 -0.002707116 0.000124260 -0.007488732 -0.002611180 0.000588061 -0.001171272 -0.002945544 -0.007444066 -0.000853966 0.005225624 0.000418718 0.000968962 0.003665103 0.003700181 0.000572254 -0.005861269 0.005538323 -0.000496492 -0.004613794 -0.003492953 -0.000965953 0.001418605 -0.007135086 -0.001801937 -0.002140194 0.001250576 -0.000407482 -0.001154168 -0.001662384 0.002404337 -0.007515594 0.030291072 0.006124184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.20155284171 -1466.20156088400 -0.000008042294 -1466.20156080725 0.000000076746 -1466.20156092008 -0.000000112823 -1466.20156092724 -0.000000007166 -1466.20156092826 -0.000000001012 -1466.20156092838 -0.000000000123 -1466.20156093 7 1.459665598857e+03 -8.110095831439e+03 2.847599898850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.680797 -18.784191 -18.767375 -18.760279 -9.955822 -9.955375 -9.954443 -9.949319 -9.948853 -9.944441 -9.939140 -9.906604 -9.902636 -9.901942 -9.896041 -9.894889 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0.879509 0.888824 0.900184 0.909028 0.920029 0.935828 0.940004 0.945467 0.963893 0.971803 0.976998 0.983888 0.994698 1.005027 1.008586 1.023515 1.034766 1.040538 1.048062 1.051099 1.067407 1.070551 1.075573 1.079709 1.087429 1.104228 1.106329 1.116269 1.120390 1.122599 1.131861 1.144115 1.149770 1.151238 1.164729 1.169456 1.178534 1.187110 1.213297 1.220577 1.238921 1.244121 1.250855 1.268093 1.271761 1.279892 1.319322 1.332654 1.354660 1.389584 1.420761 1.434413 1.450431 1.480502 1.512971 1.691121 1.753786 1.867971 5.913526 5.929635 5.957742 8.670949 22.353441 22.453908 22.469412 22.500641 22.524972 22.538663 22.574774 22.597694 22.611321 22.615927 22.626696 22.644861 22.652585 22.669074 22.677683 22.687567 22.697585 22.725941 22.744261 22.818662 41.511511 41.537583 41.594415 217.543535 137.017173 29.116065 29.118501 29.118249 15.955378 15.958077 15.957664 15.958659 15.958694 15.958513 15.958184 15.955331 15.954275 15.960027 15.954393 15.960190 15.952318 15.956493 15.954461 15.956531 15.957050 15.957031 15.957109 15.956959 21.398382 20.479877 20.497196 20.497836 2.488611 2.437151 2.558994 1.503335 2.347588 1.378502 1.358389 1.633613 1.814050 1.596194 1.838328 1.841854 1.418140 1.341257 1.340515 1.633294 1.601098 1.651560 1.501203 1.437479 1.539987 1.282679 1.272495 1.389843 1.351320 1.270552 1.232859 1.231172 1.272418 1.203963 1.050464 1.357419 1.092333 1.135719 1.388044 1.037033 1.184780 1.036847 1.238066 1.245477 1.267002 1.317632 1.498849 1.503805 1.132373 1.094920 1.279672 1.076735 1.205254 1.388014 1.136400 1.353183 1.333459 1.286272 1.539121 1.501985 1.387973 1.364258 1.661067 1.405406 1.252238 2.138896 1.768420 2.310536 2.301728 2.148068 1.312318 2.217049 1.734924 1.407242 2.390972 1.605047 2.067668 1.748893 1.850463 1.388590 1.238457 1.159396 1.200289 1.301719 1.182692 1.315792 1.173471 1.364426 1.304815 1.219116 1.116164 1.135836 1.117461 1.400436 1.219192 1.434700 1.137194 1.247914 1.309414 1.336443 1.217353 1.293279 0.994691 1.172628 1.250022 1.210008 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2.993412 3.001115 2.833111 2.863977 2.759241 2.698479 2.833137 2.675636 2.731994 2.746428 2.875417 2.786217 2.674180 2.719871 2.752230 2.729306 2.737359 2.675046 2.663503 2.710822 2.686629 2.677691 2.817339 2.737306 2.763182 2.783088 2.963493 2.826920 2.981909 2.762145 2.804626 2.915115 2.725991 2.789941 2.769658 2.890324 2.837346 2.948420 2.851500 2.900862 2.960447 3.050890 5.020620 5.309329 5.475593 16.520715 16.564877 16.516238 34.761317 57.408290 57.404315 57.407058 57.408183 57.417315 57.412929 57.404560 57.381823 57.398001 57.391733 57.387105 57.397920 57.397621 57.389250 57.393392 57.375507 57.385133 57.396322 57.401944 57.386846 105.849112 105.843822 105.839252 561.713588 1.459665598857D+03 PT18487.500S Fri Feb 2 18:32:41 2018 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74382 1.22405 0.97388 1.01173 1.08505 0.91649 1.80054 1.78695 1.80092 0.22742 0.22812 0.22753 0.89531 0.72698 0.89893 0.91767 0.62325 0.93229 1.13226 0.85939 0.93896 0.90141 1.18947 1.11271 1.15510 0.37055 0.30274 0.32353 1.13232 0.85943 0.93993 0.89691 1.28846 1.08918 1.06123 0.43367 0.32129 0.25780 1.13233 0.85943 0.94254 0.88849 0.97081 1.33531 1.13108 0.15496 0.47512 0.37425 1.17423 0.81412 0.71902 0.69310 0.89190 0.89281 0.90391 0.15029 0.14726 0.17568 1.17435 0.81412 0.72544 0.54702 0.86745 0.86071 0.87675 0.05526 0.00650 0.11510 1.17425 0.81408 0.72087 0.70140 0.88685 0.87969 0.91726 0.15824 0.10887 0.23375 1.17435 0.81410 0.72789 0.53087 0.88123 0.85332 0.87022 0.09421 0.02044 0.04350 1.17431 0.81384 0.75043 0.42045 0.87120 0.88505 0.85844 0.00905 -0.10569 -0.00181 1.17437 0.81387 0.75579 0.38738 0.84290 0.90341 0.85154 -0.05996 -0.17169 -0.06963 1.17439 0.81372 0.77077 0.32991 0.81439 0.95346 0.79108 0.12597 -0.03493 0.03756 1.17422 0.81390 0.73975 0.54132 0.87358 0.91527 0.88469 0.17991 0.23582 0.23321 1.17435 0.81395 0.75072 0.53916 0.85661 0.91661 0.85827 0.11804 0.20074 0.16149 1.17432 0.81400 0.74603 0.55789 0.87217 0.89935 0.87180 0.24372 0.10199 0.23214 1.17424 0.81427 0.72667 0.68515 0.90729 0.89129 0.91958 0.21265 0.17294 0.22946 1.17423 0.81427 0.72575 0.69224 0.90386 0.89598 0.92090 0.19286 0.15388 0.22238 1.17423 0.81428 0.72646 0.68558 0.90624 0.89136 0.92248 0.19933 0.17232 0.23765 1.17422 0.81429 0.72570 0.68529 0.92138 0.92747 0.87402 0.22173 0.22865 0.14093 1.17441 0.81402 0.75120 0.62773 0.91325 0.77524 0.90828 0.11937 0.09685 0.14939 1.17439 0.81407 0.75139 0.59914 0.90361 0.78222 0.91764 0.13374 0.08902 0.16347 1.17439 0.81402 0.74997 0.61500 0.93101 0.93353 0.73682 0.16192 0.07924 0.03870 1.17439 0.81411 0.74677 0.61719 0.79523 0.90859 0.89582 0.09204 0.11885 0.17023 1.17439 0.81417 0.74802 0.59767 0.77792 0.91398 0.90993 0.04606 0.13911 0.12856 1.17437 0.81411 0.73738 0.75069 0.94111 0.75522 0.93834 0.21591 0.05450 0.20364 0.50778 0.24953 0.51236 0.28433 0.51540 0.28166 0.51282 0.28206 0.51387 0.27720 0.51675 0.29753 0.52013 0.24016 0.51992 0.24437 0.52124 0.23887 0.51560 0.26653 0.51645 0.26858 0.51495 0.27084 0.51532 0.26521 0.51500 0.25520 0.51506 0.28018 0.51466 0.27036 0.51544 0.26766 0.51625 0.26749 0.51576 0.27210 0.51379 0.24511 0.51421 0.27803 0.51501 0.25246 0.51433 0.26460 0.51640 0.26301 0.50992 0.24329 0.51941 0.26600 0.50953 0.26638 0.51449 0.27714 0.51250 0.27321 0.50913 0.22926 0.51557 0.26487 0.50966 0.24325 0.50190 0.21155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl 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-0.02457 0.00244 0.00062 0.00207 0.00012 -0.00245 -0.00181 0.00057 -0.00089 0.00003 0.00684 -0.00353 0.00002 0.00469 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74382 1.22405 0.97385 1.01247 1.08058 0.92663 1.80013 1.78879 1.79855 0.22801 0.22888 0.22820 0.88413 0.74043 0.86386 0.95003 0.70558 0.90431 1.13230 0.85939 0.93755 0.91986 1.09300 1.16617 1.17600 0.30864 0.34637 0.35187 1.13237 0.85944 0.94073 0.91233 1.30287 1.16325 0.94684 0.46874 0.41191 0.17129 1.13238 0.85941 0.94376 0.90537 1.10168 1.15463 1.15696 0.32470 0.32251 0.36968 1.17426 0.81412 0.72008 0.69751 0.91131 0.87386 0.88957 0.19058 0.12146 0.15721 1.17438 0.81416 0.72784 0.53873 0.87511 0.85073 0.86612 0.07168 0.01248 0.09965 1.17428 0.81409 0.72112 0.69908 0.89075 0.87420 0.90479 0.18069 0.11507 0.19551 1.17437 0.81417 0.72669 0.54397 0.88847 0.84912 0.85841 0.12742 0.02107 0.03416 1.17436 0.81387 0.74899 0.44377 0.88768 0.89111 0.81339 -0.06002 -0.16464 0.12298 1.17441 0.81391 0.75428 0.41956 0.87306 0.91077 0.79070 -0.18528 -0.19784 0.10057 1.17445 0.81376 0.76782 0.37606 0.75807 0.96254 0.80818 0.04410 -0.04046 0.15081 1.17427 0.81388 0.73995 0.57693 0.89837 0.92176 0.82907 0.12644 0.20966 0.26589 1.17439 0.81397 0.75060 0.55290 0.88633 0.93123 0.79489 0.07617 0.18728 0.21510 1.17436 0.81403 0.74671 0.56644 0.90032 0.90876 0.81304 0.23313 0.08772 0.25161 1.17427 0.81431 0.72549 0.69279 0.90664 0.87741 0.91426 0.22245 0.15588 0.22746 1.17426 0.81430 0.72500 0.69750 0.89004 0.89980 0.91168 0.18898 0.17977 0.21228 1.17427 0.81430 0.72493 0.69516 0.90129 0.88160 0.91615 0.20266 0.16543 0.23283 1.17426 0.81432 0.72446 0.69662 0.91548 0.91598 0.87047 0.22647 0.21111 0.14889 1.17442 0.81409 0.74836 0.62433 0.93465 0.80819 0.84453 0.12891 0.10808 0.13065 1.17443 0.81416 0.74974 0.58910 0.88998 0.87414 0.82204 0.12306 0.13597 0.09077 1.17443 0.81414 0.74974 0.60546 0.97355 0.89559 0.71667 0.19010 0.09518 0.00541 1.17441 0.81414 0.74527 0.61922 0.77225 0.87069 0.94622 0.09144 0.10411 0.17780 1.17440 0.81421 0.74686 0.59572 0.88608 0.85494 0.85309 0.04085 0.12108 0.12653 1.17448 0.81408 0.73846 0.76550 0.89649 0.76791 0.91964 0.12364 0.13035 0.22711 0.51050 0.25785 0.51297 0.29004 0.51754 0.27816 0.51187 0.28313 0.51353 0.28631 0.51827 0.27516 0.51193 0.22381 0.51651 0.25160 0.51686 0.25087 0.51119 0.27408 0.51166 0.27819 0.51019 0.27983 0.51163 0.28391 0.51262 0.26573 0.50953 0.28155 0.51013 0.28199 0.51107 0.27431 0.51142 0.27608 0.51145 0.28320 0.51057 0.25973 0.50967 0.28739 0.51223 0.26664 0.51310 0.26821 0.51280 0.27461 0.51061 0.28220 0.51354 0.26503 0.50981 0.27261 0.51317 0.27026 0.51155 0.29075 0.50559 0.23200 0.51120 0.28725 0.50914 0.24391 0.50733 0.21559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O O O 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 H H H H -0.082290 -0.291150 -0.309763 -0.271077 -0.549965 -0.030887 -0.569588 -0.037840 0.328496 0.545849 0.184668 -0.556228 -0.382849 -0.496114 -0.710963 -0.693609 -0.708609 -0.698035 -0.316207 -0.263405 -0.220266 -0.315552 -0.213777 -0.557664 0.231643 0.196985 0.204299 0.205001 0.200161 0.206572 0.264256 0.231889 0.232270 0.214735 0.210151 0.209984 0.204467 0.221648 0.208919 0.207879 0.214614 0.212497 0.205343 0.229694 0.202938 0.221123 0.218694 0.212594 0.207188 0.221434 0.217578 0.216574 0.197702 0.262415 0.201553 0.246951 0.277073 0.00000 4.85787015e-01 7.17527058e-01 -3.14938707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2347 1.8238 -0.8005 2.3434 -162.8616 -141.3142 -152.7445 -3.0044 5.7699 -3.1828 -10.5548 10.9926 -0.4378 -3.0044 5.7699 -3.1828 219.5373 -19.8642 -13.7499 7.7207 -18.6695 16.4588 39.5320 -28.8886 10.8695 -5.7914 -7197.7160 -6768.3158 -1471.9826 785.4574 -216.6075 397.6466 -363.0644 -167.5109 -398.3296 -2123.2883 -1415.8633 -1480.9257 -105.6300 -90.0522 310.4271 0 -1466.2015609 9.664E-9 1.212E-5 -7.847239,8.1727193,-0.3254803,-2.2336877,4.2898116,-2.3663618 C01 [X(C20H33Cl1O3)] 0.485787 0.7175271 -0.3149387 @ -0.000005901 -0.000003182 -0.000007041 -0.000033464 -0.000000382 0.000000735 0.000001691 -0.000010686 -0.000033304 0.000034615 0.000005510 0.000035543 -0.000004423 -0.000010839 0.000001584 -0.000003254 -0.000004907 0.000005317 -0.000002994 0.000014022 -0.000002040 -0.000018997 -0.000017512 0.000001224 -0.000023751 0.000012841 -0.000018534 0.000018215 -0.000019969 0.000006731 0.000052374 -0.000012520 0.000013372 -0.000024153 0.000021855 0.000003142 0.000003555 -0.000011520 0.000008116 0.000002854 0.000008759 -0.000001945 0.000003999 0.000006765 -0.000000596 -0.000005938 0.000006874 0.000009885 0.000009537 0.000009124 0.000003132 -0.000007942 0.000006574 -0.000014841 0.000012140 -0.000001642 -0.000025784 0.000012510 0.000040639 0.000001213 0.000016062 -0.000002454 0.000042153 -0.000010857 -0.000011145 -0.000041279 -0.000019643 0.000021573 -0.000028172 -0.000009743 -0.000013206 -0.000015375 0.000006473 0.000002894 0.000004431 0.000004046 -0.000006181 0.000009677 0.000000253 0.000003468 -0.000003120 0.000007453 0.000001084 -0.000003347 -0.000003747 0.000001283 0.000008105 0.000011373 0.000000119 0.000006396 -0.000011618 -0.000003350 -0.000013040 -0.000000463 -0.000003018 -0.000001260 0.000003295 0.000001400 0.000000463 -0.000003233 -0.000001928 0.000007639 0.000001057 -0.000006333 0.000000500 -0.000002093 0.000001120 -0.000002348 0.000000054 -0.000005332 0.000004780 -0.000001252 0.000006423 0.000000593 -0.000003466 -0.000000357 -0.000003569 0.000001962 -0.000002028 0.000001836 -0.000003379 0.000007107 0.000000640 0.000000771 0.000002440 -0.000006319 -0.000001757 0.000006101 0.000001261 0.000000615 -0.000005599 0.000004257 0.000005360 -0.000001985 0.000004677 0.000005178 -0.000009609 -0.000004378 0.000008056 -0.000002443 0.000004694 0.000000578 -0.000007452 0.000018514 -0.000007118 -0.000021494 0.000002291 -0.000004996 0.000010231 0.000002391 -0.000009431 -0.000004874 -0.000007255 -0.000007846 -0.000008480 0.000001658 0.000001704 -0.000001869 0.000007935 -0.000000717 0.000002668 0.000005417 -0.000000720 0.000001035 0.000003075 -0.000001758 0.000000975 0.000001249 0.000008871 0.000009412 -0.000001078 323.6651999999998 AuxInfo=1/0/N:17,18,15,16,14,13,24,23,22,21,20,19,7,5,12,8,6,10,9,11,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,15.3,18.3,19.3,20.3/rA:57ClOOOCCCCC3C3C3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5;s7;s2s9;s10s11;s9;s10s13;s6;s6;s8;s8;s2;s3s19;s3;s4s21;s4;s1s23;s5;s5;s6;s7;s7;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000249956 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H33ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6651999999998 0 1 AuxInfo=1/0/N:17,18,15,16,14,13,24,23,22,21,20,19,7,5,12,8,6,10,9,11,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,15.3,18.3,19.3,20.3/rA:57ClOOOCCCCC3C3C3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5;s7;s2s9;s10s11;s9;s10s13;s6;s6;s8;s8;s2;s3s19;s3;s4s21;s4;s1s23;s5;s5;s6;s7;s7;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10874.inp" -scrdir="/scratch/" chk=000249956-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 000249956 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 35 16 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000338 0.000083 0.098493 0.022968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.759330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2336.6288319735 314 720 314 97 97 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 57 57 57 1.00e+00 60 F C20H33ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:17,18,15,16,14,13,24,23,22,21,20,19,7,5,12,8,6,10,9,11,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,15.3,18.3,19.3,20.3/rA:57ClOOOCCCCC3C3C3C3C3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5;s7;s2s9;s10s11;s9;s10s13;s6;s6;s8;s8;s2;s3s19;s3;s4s21;s4;s1s23;s5;s5;s6;s7;s7;s8;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2145122 0.1366078 0.0973837 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= 23005 NPrTT= 113177 LenC2= 19679 LenP2D= 58957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.68D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 295 295 295 296 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1465.73771339887 -1465.87591799627 -0.138204597392 -1466.17564873959 -0.299730743326 -1466.18255767725 -0.006908937654 -1466.19978499156 -0.017227314312 -1466.20107168064 -0.001286689082 -1466.20113229553 -0.000060614886 -1466.20114563860 -0.000013343078 -1466.20134760899 -0.000201970390 -1466.20135319018 -0.000005581187 -1466.20135101684 0.000002173342 -1466.20135398889 -0.000002972046 -1466.20135401737 -0.000000028482 -1466.20135401805 -0.000000000680 -1466.20135401827 -0.000000000217 -1466.20135401830 -0.000000000034 -1466.20135402 16 1.459666717949e+03 -8.110098433656e+03 2.847601529715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 750000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 3.73D+02 9.29D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.21D+02 2.05D+00. 171 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 3.02D-01 3.61D-02. 171 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 5.73D-05 3.91D-04. 81 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 3.95D-09 2.89D-06. 3 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 2.02D-13 2.51D-08. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.61D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 770 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.147 12.321 273.946 15.713 -6.893 187.001 400.315 9.550 454.513 49.619 -20.356 315.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10844.400S Fri Feb 2 19:18:11 2018 -100.68069 -18.78419 -18.76734 -18.76026 -9.95582 -9.95538 -9.95443 -9.94931 -9.94885 -9.94444 -9.93915 -9.90659 -9.90263 -9.90194 -9.89603 -9.89490 -9.89345 -9.89209 -9.89094 -9.88353 -9.88059 -9.87667 -9.87404 -9.86840 -9.15932 -6.98499 -6.97165 -6.97124 -0.95943 -0.93699 -0.92346 -0.77438 -0.76390 -0.73453 -0.71647 -0.70947 -0.68727 -0.67746 -0.65997 -0.64290 -0.62570 -0.60968 -0.60222 -0.58746 -0.57590 -0.55704 -0.53627 -0.53097 -0.51629 -0.49768 -0.49035 -0.46560 -0.45319 -0.45211 -0.43265 -0.42831 -0.41886 -0.41482 -0.40421 -0.40093 -0.39554 -0.39228 -0.38726 -0.38417 -0.38150 -0.37803 -0.37010 -0.36920 -0.35706 -0.35416 -0.34486 -0.33867 -0.33482 -0.33228 -0.32833 -0.32478 -0.32414 -0.32126 -0.31173 -0.30860 -0.29907 -0.29230 -0.28665 -0.28415 -0.27856 -0.27684 -0.27256 -0.26997 -0.26544 -0.26224 -0.25526 -0.24836 -0.24628 -0.21764 -0.20681 -0.19811 -0.18348 -0.03207 -0.02474 -0.01873 0.04159 0.05796 0.05955 0.06337 0.08345 0.08948 0.09488 0.09823 0.10003 0.10367 0.10604 0.10705 0.11219 0.11521 0.11564 0.12593 0.13287 0.13548 0.13880 0.13949 0.14171 0.14854 0.15047 0.15232 0.15600 0.15836 0.15963 0.16135 0.16858 0.17052 0.17407 0.17825 0.17938 0.18355 0.18747 0.19060 0.19223 0.19755 0.20035 0.20110 0.20305 0.20652 0.20876 0.21104 0.21481 0.22048 0.22634 0.23012 0.24461 0.24680 0.25296 0.25627 0.26654 0.27210 0.27481 0.27879 0.28020 0.28299 0.28499 0.28917 0.29275 0.30160 0.30324 0.30733 0.31153 0.31583 0.32083 0.32386 0.32725 0.33285 0.33407 0.33961 0.34948 0.35152 0.35479 0.35823 0.36772 0.37320 0.37687 0.38472 0.38722 0.39021 0.40199 0.40332 0.41033 0.41931 0.42492 0.42894 0.43643 0.43938 0.44260 0.45092 0.45881 0.46730 0.46802 0.47663 0.48704 0.48801 0.50004 0.50412 0.50718 0.52066 0.52999 0.54647 0.56615 0.57229 0.58715 0.59831 0.61074 0.62901 0.64240 0.65769 0.67498 0.69682 0.70664 0.71070 0.72165 0.73902 0.74247 0.75847 0.76922 0.77537 0.80123 0.83065 0.83786 0.86172 0.86311 0.87308 0.87952 0.88885 0.90018 0.90904 0.92003 0.93584 0.94001 0.94547 0.96391 0.97181 0.97700 0.98388 0.99471 1.00504 1.00858 1.02353 1.03477 1.04054 1.04806 1.05110 1.06741 1.07056 1.07557 1.07971 1.08745 1.10424 1.10633 1.11629 1.12040 1.12261 1.13187 1.14412 1.14977 1.15124 1.16473 1.16946 1.17853 1.18711 1.21331 1.22059 1.23893 1.24413 1.25085 1.26810 1.27181 1.27990 1.31931 1.33265 1.35468 1.38958 1.42078 1.43443 1.45043 1.48050 1.51299 1.69113 1.75380 1.86800 5.91362 5.92970 5.95780 8.67103 22.35345 22.45391 22.46942 22.50064 22.52497 22.53866 22.57478 22.59770 22.61133 22.61593 22.62670 22.64486 22.65257 22.66908 22.67768 22.68757 22.69759 22.72595 22.74427 22.81867 41.51154 41.53761 41.59442 217.54364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O O O 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 H H H H -0.082447 -0.291162 -0.310057 -0.271239 -0.549755 -0.031106 -0.569719 -0.037711 0.328372 0.545845 0.184574 -0.556128 -0.382823 -0.496004 -0.710916 -0.693707 -0.708628 -0.698086 -0.316332 -0.262798 -0.219915 -0.315588 -0.213244 -0.557839 0.231576 0.196984 0.204352 0.205004 0.200176 0.206544 0.264258 0.231915 0.232242 0.214725 0.210153 0.209981 0.204505 0.221699 0.208951 0.207871 0.214632 0.212495 0.205349 0.229707 0.202933 0.221152 0.218714 0.212489 0.207014 0.221456 0.217458 0.216565 0.197681 0.262226 0.201579 0.246950 0.277072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O C C C C C C C C C C C C C C C C C C C C -0.082447 -0.291162 -0.310057 -0.271239 -0.121195 0.173246 -0.164539 0.168832 0.328372 0.545845 0.184574 -0.291870 -0.150908 -0.263762 -0.076057 -0.058552 -0.073630 -0.060097 0.123534 0.156705 0.218999 0.098659 0.250562 -0.033817 0.00000 1.95398520e-01 7.59289161e-01 4.84946278e-01 2.54147254e+02 1.23205537e+01 2.73945669e+02 1.57128742e+01 -6.89260237e+00 1.87000683e+02 -26.2657 -7.2131 0.0012 0.0013 0.0019 4.2538 9.0349 18.4002 19.6554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.2279 17.9237 19.0488 26.5323 32.6373 34.8685 41.8858 51.3817 53.5730 69.7756 72.9067 83.1108 105.8484 119.0533 123.4498 166.1871 184.1845 205.9589 209.9249 215.5180 231.9595 239.4417 241.7969 259.9572 274.7221 281.8408 304.4227 311.9781 326.3331 332.6355 335.3728 362.7676 377.7835 404.9887 413.4395 432.1947 438.6663 454.0747 469.4619 507.7208 522.5181 550.0374 559.0304 592.6196 633.8045 711.0300 719.1483 739.6206 771.0817 794.9378 799.4839 815.4815 841.4099 852.9008 874.5785 877.4058 883.5429 896.7221 900.1149 916.4886 917.5741 931.2143 937.4917 946.9706 952.0273 958.9764 959.6371 963.3699 979.8238 1009.3240 1032.1995 1035.9610 1060.7005 1067.2337 1090.8053 1096.6849 1106.1573 1117.4479 1127.5971 1129.7138 1132.0326 1157.1364 1173.9758 1174.9189 1176.9213 1209.0508 1210.8584 1218.6601 1224.3372 1227.0606 1234.9997 1247.1268 1271.5469 1277.5348 1282.2179 1282.3225 1291.7466 1294.7155 1326.1568 1331.1368 1332.1411 1335.4340 1347.4594 1354.4475 1360.0981 1374.4356 1377.0755 1377.2007 1381.8106 1385.1298 1391.7036 1394.1257 1409.9738 1428.8363 1439.4087 1442.1259 1451.4212 1456.8299 1459.6245 1461.1066 1463.7377 1466.4507 1467.2579 1471.8852 1473.2116 1479.9397 1480.5393 1486.6191 1486.7396 1502.6749 1582.7022 1614.2009 2919.3958 2957.8263 2958.0080 2958.2657 2962.2769 2963.9828 2965.4081 2965.6716 2969.0693 2972.6993 2976.9052 2979.2162 2992.1221 3021.0325 3026.6654 3044.6603 3047.0205 3053.2905 3056.3774 3059.6771 3060.1450 3060.5445 3063.4985 3065.8460 3067.8333 3068.1237 3070.3352 3073.3801 3073.9161 3110.3644 3134.1687 3139.3267 3144.9367 4.1588 4.2212 7.9274 3.5175 7.0058 3.6496 3.1973 2.9362 3.0872 3.4450 3.5942 3.8576 4.0184 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