Gaussian 09 GINC-KIMIK2070 CBGUSER 000228542 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 377.7372999999997 0 1 AuxInfo=1/0/N:29,28,26,27,17,18,19,20,21,22,10,11,13,14,15,16,23,24,9,12,25,5,6,7,8,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:49ClONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s6;s3;s7;s8;s9;s9;s10;s11;s13s17;s14s18;s12;s12;s15;s16;s2s23s24;s21;s22;s26s27;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30193.inp" -scrdir="/scratch/" chk=000228542.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228542 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 4 25 29 7 8 12 5 6 9 7 10 8 11 13 14 15 16 17 30 18 31 21 22 19 32 20 33 23 34 24 35 19 36 20 37 38 39 26 40 27 41 25 42 25 43 28 44 28 45 46 47 48 49 1.845 1.3764 1.4481 1.4214 1.4206 1.4563 1.5024 1.503 1.516 1.4128 1.4053 1.4122 1.4058 1.415 1.4152 1.4136 1.3968 1.3918 1.0927 1.3915 1.0935 1.404 1.4034 1.3897 1.0886 1.3897 1.0885 1.3861 1.0926 1.4015 1.0923 1.4023 1.0869 1.4026 1.087 1.0904 1.0905 1.3967 1.0904 1.3972 1.0897 1.4125 1.0874 1.3974 1.0843 1.3993 1.09 1.3989 1.0899 1.0891 1.0979 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 7 7 8 1 1 1 5 5 6 4 4 7 4 4 8 3 3 5 3 3 6 4 4 15 5 5 17 6 6 18 3 3 21 7 7 19 8 8 20 9 9 23 9 9 24 10 10 19 11 11 20 13 13 17 14 14 18 12 12 26 12 12 27 15 15 25 16 16 25 2 2 23 21 21 28 22 22 28 26 26 27 2 2 2 47 47 48 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 8 12 12 5 6 9 6 9 9 7 10 10 8 11 11 5 13 13 6 14 14 15 16 16 17 30 30 18 31 31 21 22 22 19 32 32 20 33 33 23 34 34 24 35 35 19 36 36 20 37 37 17 38 38 18 39 39 26 40 40 27 41 41 25 42 42 25 43 43 23 24 24 28 44 44 28 45 45 27 46 46 47 48 49 48 49 49 117.8813 121.5443 119.0797 119.0643 105.3531 104.5546 109.013 114.3259 111.2228 111.8196 121.8225 119.2417 118.9318 121.9588 118.9749 119.0578 120.0994 119.9867 119.906 119.9922 120.1416 119.8539 117.0648 123.6899 119.2238 121.0923 118.9483 119.959 120.9948 118.8523 120.1527 119.7449 119.0647 121.1904 119.8096 120.5395 119.6504 119.7818 120.5282 119.6894 121.0352 119.4321 119.5327 120.8944 121.4334 117.6722 119.6069 120.2885 120.1042 119.6092 120.2889 120.1013 120.6452 119.6523 119.7023 120.6946 119.6381 119.6671 118.9991 120.2477 120.7532 118.9756 120.2902 120.7341 118.558 121.9034 119.5387 118.7235 119.5784 121.698 112.6495 125.7886 121.5619 120.321 119.69 119.989 120.3429 119.6737 119.9834 120.1709 119.9059 119.9232 101.77 110.3234 110.335 111.0034 110.9988 111.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 25 25 25 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 9 9 1 1 5 5 9 9 1 1 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 3 3 5 5 3 3 6 6 4 4 16 16 4 4 15 15 5 5 30 30 6 6 31 31 3 3 22 22 3 3 21 21 7 7 32 32 8 8 33 33 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 40 40 12 12 41 41 15 15 42 42 16 16 43 43 21 21 44 44 22 22 45 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 29 29 29 7 7 7 7 8 8 8 8 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 23 24 47 48 49 5 13 5 13 6 14 6 14 21 22 21 22 7 10 7 10 7 10 8 11 8 11 8 11 15 16 15 16 15 16 3 13 3 13 17 30 17 30 3 14 3 14 18 31 18 31 19 32 19 32 20 33 20 33 23 34 23 34 24 35 24 35 19 36 19 36 20 37 20 37 26 40 26 40 27 41 27 41 17 38 17 38 18 39 18 39 25 42 25 42 25 43 25 43 13 38 13 38 14 39 14 39 28 44 28 44 28 45 28 45 2 24 2 24 2 23 2 23 27 46 27 46 26 46 26 46 179.8988 -0.1842 -179.8489 62.2725 -61.9705 -4.9674 176.0555 -178.4936 2.5293 5.2611 -176.0167 178.7883 -2.4895 87.4999 -92.5069 -86.1888 93.8045 117.1604 -62.1078 2.9484 -176.3198 -124.8676 55.8643 -117.3345 61.6004 -2.6533 176.2816 124.8577 -56.2074 -164.4774 17.2227 79.7862 -98.5137 -49.3727 132.3274 0.6793 179.6572 179.9496 -1.0724 -179.777 0.4584 0.9335 -178.831 -1.2737 -179.9996 179.7922 1.0663 -179.9127 -0.0702 -0.9465 178.8961 179.5504 -0.7099 0.5713 -179.689 -179.3274 0.9826 -0.6034 179.7066 -178.9482 1.0849 -0.569 179.464 178.9232 -1.0648 0.658 -179.33 -0.2794 179.9141 179.4828 -0.3238 0.3493 -179.9266 -179.4912 0.2329 179.9734 -0.0254 -0.0196 179.9816 -179.9794 0.0563 0.0137 -179.9506 0.0941 179.9094 -179.6479 0.1674 -0.0024 -179.8375 179.6902 -0.1449 0.1238 -179.888 -179.9093 0.0789 -0.3011 179.6696 179.6873 -0.3419 -0.2438 179.941 179.5631 -0.2521 0.1331 179.9681 -179.5915 0.2435 0.0103 -179.9979 -179.9908 0.001 0.0015 -179.9973 179.9657 -0.0331 -179.8352 0.2438 0.1763 -179.7447 179.9325 -0.1574 -0.0376 179.8725 0.0045 179.9983 -179.9873 0.0065 -0.0105 179.9957 179.9883 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 294 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 20130 LenP2D= 62038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.34D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00334 0.00461 0.00663 0.00807 0.01401 0.01415 0.01453 0.01519 0.01567 0.01668 0.01702 0.01820 0.01967 0.01976 0.02005 0.02038 0.02054 0.02055 0.02067 0.02070 0.02078 0.02082 0.02086 0.02092 0.02094 0.02101 0.02103 0.02105 0.02108 0.02115 0.02116 0.02118 0.02128 0.02133 0.02140 0.02163 0.02164 0.02171 0.02253 0.02304 0.02488 0.03054 0.08638 0.09629 0.09806 0.10598 0.11922 0.14324 0.14641 0.15934 0.15954 0.15977 0.15989 0.15997 0.16000 0.16001 0.16001 0.16004 0.16008 0.16017 0.16031 0.16038 0.16066 0.16083 0.16151 0.16203 0.16532 0.18477 0.19876 0.21114 0.21978 0.21994 0.22017 0.22079 0.22104 0.22643 0.22769 0.23061 0.23510 0.23787 0.24399 0.24500 0.24645 0.25219 0.25465 0.28025 0.29128 0.29824 0.32181 0.32927 0.33364 0.33946 0.34227 0.34393 0.34502 0.34538 0.34638 0.34753 0.34764 0.34774 0.34812 0.34824 0.34849 0.34865 0.34933 0.35087 0.35104 0.35134 0.35163 0.35307 0.35642 0.37125 0.38258 0.38848 0.40129 0.40451 0.41091 0.41256 0.41491 0.41735 0.41884 0.42260 0.42882 0.43249 0.44600 0.44634 0.44856 0.45066 0.45131 0.45580 0.45758 0.45893 0.46061 0.46296 0.46622 0.46893 0.47794 0.48450 0.49548 0.55216 RFO step: Lambda=-2.56177968D-08. 1 2 0.00095344 0.00000040 0.00000016 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 4.05943 2.65201 2.76824 2.67082 2.67074 2.74783 2.81708 2.81882 2.88701 2.70521 2.68456 2.70546 2.68392 2.69147 2.69126 2.69555 2.66469 2.65252 2.06774 2.65277 2.06764 2.67041 2.67170 2.65305 2.06513 2.65339 2.06514 2.65218 2.07094 2.67459 2.06578 2.68086 2.06844 2.68078 2.06851 2.07064 2.07063 2.67103 2.06893 2.67074 2.06976 2.68078 2.06776 2.67355 2.06773 2.67367 2.06978 2.67404 2.06993 2.07016 2.07842 2.09277 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1.83498 1.94281 1.94318 1.91515 1.91487 1.91151 -3.13894 0.00155 3.13961 1.06708 -1.07118 0.18095 -2.95260 -3.02538 0.12426 -0.18036 2.95058 3.02594 -0.12630 1.60532 -1.53574 -1.59976 1.54237 1.51463 -1.53934 -0.37881 2.85040 -2.76625 0.46296 -1.51132 1.55481 0.37937 -2.83769 2.77062 -0.44644 3.04157 -0.13571 1.09149 -2.08579 -1.29045 1.81546 0.11344 -3.03614 -3.11365 0.01996 3.04865 -0.07071 -0.00658 -3.12594 -0.11439 3.03776 3.10084 -0.03019 -3.05180 0.07074 0.01540 3.13794 3.11754 -0.02214 -0.01602 3.12749 -3.11021 0.02758 0.02075 -3.12465 3.11116 -0.02980 0.00257 -3.13839 -3.10965 0.03992 -0.00418 -3.13779 -0.01092 -3.13489 3.10802 -0.01595 0.00922 3.13577 -3.11297 0.01358 -3.14070 0.00073 0.00036 -3.14140 3.14035 -0.00146 -0.00070 3.14067 -0.00170 -3.14127 3.13798 -0.00160 0.00422 3.14042 -3.13357 0.00263 -0.00026 3.14084 3.14070 -0.00139 0.00347 -3.13642 3.13697 -0.00292 0.01514 -3.12848 3.13909 -0.00453 -0.01922 3.12781 3.13742 0.00127 0.00033 3.14131 -3.14110 -0.00012 0.00035 3.14155 -3.14101 0.00018 3.14002 -0.00054 -0.00108 3.14154 -3.14148 -0.00103 -0.00163 3.13882 -0.00067 3.14106 3.14153 0.00008 0.00033 -3.14140 -3.14087 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.003869 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.210123e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 4 25 29 7 8 12 5 6 9 7 10 8 11 13 14 15 16 17 30 18 31 21 22 19 32 20 33 23 34 24 35 19 36 20 37 38 39 26 40 27 41 25 42 25 43 28 44 28 45 46 47 48 49 2.1482 1.4034 1.4649 1.4133 1.4133 1.4541 1.4907 1.4917 1.5277 1.4315 1.4206 1.4317 1.4203 1.4243 1.4242 1.4264 1.4101 1.4037 1.0942 1.4038 1.0941 1.4131 1.4138 1.4039 1.0928 1.4041 1.0928 1.4035 1.0959 1.4153 1.0932 1.4186 1.0946 1.4186 1.0946 1.0957 1.0957 1.4135 1.0948 1.4133 1.0953 1.4186 1.0942 1.4148 1.0942 1.4148 1.0953 1.415 1.0954 1.0955 1.0999 1.1074 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 7 7 8 1 1 1 5 5 6 4 4 7 4 4 8 3 3 5 3 3 6 4 4 15 5 5 17 6 6 18 3 3 21 7 7 19 8 8 20 9 9 23 9 9 24 10 10 19 11 11 20 13 13 17 14 14 18 12 12 26 12 12 27 15 15 25 16 16 25 2 2 23 21 21 28 22 22 28 26 26 27 2 2 2 47 47 48 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 8 12 12 5 6 9 6 9 9 7 10 10 8 11 11 5 13 13 6 14 14 15 16 16 17 30 30 18 31 31 21 22 22 19 32 32 20 33 33 23 34 34 24 35 35 19 36 36 20 37 37 17 38 38 18 39 39 26 40 40 27 41 41 25 42 42 25 43 43 23 24 24 28 44 44 28 45 45 27 46 46 47 48 49 48 49 49 117.3645 121.2279 119.3493 119.3204 101.4089 101.6658 106.5624 114.2778 115.4852 115.0008 120.1038 121.0723 118.6395 120.111 121.0936 118.6582 119.8526 120.4771 119.6686 119.8155 120.5089 119.6729 116.6596 125.2805 118.0303 121.6019 118.2272 120.1586 121.573 118.2505 120.1675 119.0885 120.3368 120.5747 120.3084 119.8849 119.8066 120.2838 119.8602 119.8556 121.3114 119.5075 119.1811 121.4016 118.5805 120.0163 119.2586 120.3276 120.4061 119.2744 120.3314 120.3886 120.5098 119.3436 120.1465 120.5126 119.3395 120.1472 119.5962 119.1989 121.2049 119.6275 119.4614 120.9111 119.859 121.366 118.775 119.6981 119.0646 121.2372 115.3865 124.9143 119.6992 120.1424 119.7254 120.1322 120.098 119.7746 120.1274 119.9612 120.0264 120.0124 105.1377 111.3146 111.3349 109.7299 109.7139 109.522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 25 25 25 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 9 9 1 1 5 5 9 9 1 1 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 3 3 5 5 3 3 6 6 4 4 16 16 4 4 15 15 5 5 30 30 6 6 31 31 3 3 22 22 3 3 21 21 7 7 32 32 8 8 33 33 9 9 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 40 40 12 12 41 41 15 15 42 42 16 16 43 43 21 21 44 44 22 22 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 25 25 29 29 29 7 7 7 7 8 8 8 8 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 23 24 47 48 49 5 13 5 13 6 14 6 14 21 22 21 22 7 10 7 10 7 10 8 11 8 11 8 11 15 16 15 16 15 16 3 13 3 13 17 30 17 30 3 14 3 14 18 31 18 31 19 32 19 32 20 33 20 33 23 34 23 34 24 35 24 35 19 36 19 36 20 37 20 37 26 40 26 40 27 41 27 41 17 38 17 38 18 39 18 39 25 42 25 42 25 43 25 43 13 38 13 38 14 39 14 39 28 44 28 44 28 45 28 45 2 24 2 24 2 23 2 23 27 46 27 46 26 46 26 -179.8462 0.0856 179.8843 61.1367 -61.3765 10.3689 -169.1706 -173.3358 7.1247 -10.3384 169.0636 173.3652 -7.2328 91.9685 -87.9919 -91.6647 88.3748 86.8057 -88.1914 -21.6947 163.3082 -158.4645 26.5384 -86.6197 89.0647 21.7232 -162.5924 158.7069 -25.6087 174.3082 -7.7176 62.5695 -119.4563 -73.8868 104.0874 6.4953 -173.9614 -178.3868 1.1565 174.6829 -4.0414 -0.3858 -179.1101 -6.5437 174.0492 177.6676 -1.7395 -174.8595 4.0489 0.8862 179.7946 178.6123 -1.2736 -0.928 179.1861 -178.2039 1.5781 1.199 -179.019 178.2716 -1.6916 0.145 -179.8182 -178.1844 2.2782 -0.2353 -179.7727 -0.6244 -179.6177 178.0756 -0.9176 0.5295 179.6669 -178.3583 0.7791 -179.9446 0.0474 0.0158 -179.9922 179.9243 -0.0878 -0.0356 179.9523 -0.0946 -179.9799 179.7914 -0.094 0.2365 179.9303 -179.5455 0.1483 -0.0148 179.9542 179.9486 -0.0825 0.1952 -179.7032 179.7261 -0.1723 0.8694 -179.2462 179.8618 -0.2538 -1.1019 179.2068 179.7612 0.0698 0.021 179.9853 -179.9708 -0.0066 0.0186 179.9964 -179.9692 0.0087 179.9058 -0.0298 -0.0639 180.0004 -179.9873 -0.0582 -0.0912 179.8379 -0.0379 179.9684 179.998 0.0043 0.018 -179.9883 -179.9598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 377.7372999999997 AuxInfo=1/0/N:29,28,26,27,17,18,19,20,21,22,10,11,13,14,15,16,23,24,9,12,25,5,6,7,8,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:49ClONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s6;s3;s7;s8;s9;s9;s10;s11;s13s17;s14s18;s12;s12;s15;s16;s2s23s24;s21;s22;s26s27;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.616293 0.000000 4.182808 7.747020 0.000000 1.844987 5.671564 2.918332 0.000000 2.670051 6.340725 2.455787 1.502441 0.000000 2.656474 6.336626 2.453122 1.503035 2.525251 0.000000 3.747220 7.338688 1.421427 2.547950 1.412849 2.872304 0.000000 3.735789 7.339281 1.420556 2.549571 2.875105 1.412172 2.480156 0.000000 2.743141 4.160809 4.059543 1.516038 2.490939 2.500275 3.632760 3.641773 0.000000 3.129938 6.351154 3.731132 2.509023 1.405347 3.823201 2.427392 4.279478 3.008525 0.000000 3.102055 6.339020 3.730440 2.506525 3.821492 1.405828 4.277306 2.428795 3.019430 5.003332 0.000000 5.546607 8.980859 1.456319 4.374264 3.778537 3.776317 2.480628 2.479684 5.478945 4.907532 4.908128 0.000000 4.859532 8.198633 2.456273 3.838931 2.447846 4.286854 1.415020 3.765064 4.785505 2.798307 5.691272 2.837388 0.000000 4.840086 8.198207 2.457623 3.839841 4.289880 2.446806 3.766703 1.415240 4.797582 5.693592 2.799557 2.839610 4.910697 0.000000 4.059288 3.602235 4.170025 2.499365 3.198066 2.937866 3.968638 3.770739 1.413600 3.832303 3.391920 5.432964 5.056186 4.746000 0.000000 2.980558 3.711058 5.353213 2.568770 3.439435 3.687983 4.759075 4.940160 1.396777 3.469867 3.937778 6.790785 5.785897 6.077029 2.424299 0.000000 4.385512 7.317380 4.229421 3.799023 2.435641 4.959887 2.808021 5.121118 4.316631 1.391813 6.238543 5.095646 2.425778 6.495833 4.937984 4.767672 0.000000 4.353732 7.305331 4.229185 3.796623 4.958886 2.434657 5.119792 2.808679 4.329361 6.238521 1.391545 5.097257 6.494033 2.426608 4.439974 5.278287 7.391578 0.000000 5.108820 8.180581 3.724322 4.312485 2.810394 5.138254 2.426696 4.906102 5.049896 2.414941 6.519618 4.226973 1.389743 6.159246 5.454476 5.779773 1.402263 7.493213 0.000000 5.080149 8.174666 3.724610 4.311122 5.138843 2.808539 4.906007 2.426479 5.063118 6.520258 2.415035 4.229184 6.158169 1.389667 5.016255 6.206196 7.493659 1.402608 7.330612 0.000000 5.998668 10.212920 2.474031 5.195915 4.581935 4.573927 3.314183 3.302873 6.484675 5.619988 5.611112 1.403969 3.445563 3.427529 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10.631204 2.450271 0.000000 7.475007 12.688131 4.275869 7.140931 6.514104 6.514718 5.118594 5.119366 8.613085 7.494873 7.497351 2.821837 4.921811 4.924448 9.033517 9.723887 7.367874 7.371501 6.173969 6.178113 2.451129 2.450616 10.417662 11.036467 11.350841 1.414843 1.415039 0.000000 7.364105 1.464889 9.471280 6.667356 7.511727 7.430579 8.897405 8.830498 5.152124 7.225157 7.051501 10.923568 9.851072 9.729435 4.891524 4.304388 8.358951 8.137125 9.612259 9.423006 11.722115 11.654474 3.725388 2.889906 2.450570 13.123869 13.063572 13.743893 0.000000 3.669551 5.379433 4.622057 2.726652 2.164668 4.155589 3.437577 4.918439 2.560461 1.094201 5.127671 5.895267 3.911500 6.319644 2.912897 3.188913 2.170425 6.470142 3.431132 6.973638 6.611965 6.687116 3.739571 3.964448 4.199738 7.921519 7.984127 8.531230 6.251419 0.000000 3.693698 5.284691 4.621448 2.727717 4.152766 2.164579 4.915625 3.437760 2.542487 5.126157 1.094146 5.895474 6.316348 3.912090 3.088592 2.923637 6.467963 2.170596 6.970534 3.431402 6.615094 6.685631 3.833323 3.707655 4.102500 7.925402 7.984419 8.534000 6.046194 5.018328 0.000000 5.408484 9.826605 2.699309 4.711989 3.459787 4.919433 2.184911 4.098782 5.979557 3.910338 6.300266 2.488341 1.092819 5.014707 6.289800 7.127579 3.438868 6.924724 2.165766 6.366574 3.081157 2.806125 7.607805 8.327676 8.539408 3.802401 3.583623 4.017485 10.897719 5.004270 7.037881 0.000000 5.413435 9.783438 2.699436 4.712634 4.920033 3.459683 4.098975 2.184550 5.974628 6.302412 3.910904 2.488151 5.014883 1.092827 6.379424 7.015048 6.926939 3.439331 6.367477 2.166462 3.075289 2.813328 7.662406 8.212935 8.499041 3.798921 3.591168 4.020296 10.788735 7.040819 5.004895 4.883501 0.000000 4.760914 4.545778 4.364542 2.683636 2.940519 3.134465 3.869576 4.017149 2.185304 3.245715 3.578652 5.688628 4.810181 5.043853 1.095895 3.426946 4.310070 4.685946 4.989813 5.319816 6.833048 6.078581 2.161147 3.914198 3.431411 8.105917 7.482283 8.389223 5.850634 3.161240 3.495085 5.687557 5.886897 0.000000 2.486703 4.668331 5.563367 2.830390 3.918339 3.753132 5.155472 5.033331 2.158293 4.162937 3.851687 6.934358 6.273998 6.073288 3.420797 1.093166 5.482488 5.133786 6.406285 6.110935 7.355676 8.034155 3.911964 2.178561 3.438737 8.759902 9.335777 9.658032 4.965869 3.593664 3.231739 7.226054 7.052500 4.328096 0.000000 5.433198 7.502578 5.350610 4.705035 3.454984 5.937008 3.937500 6.198799 4.970448 2.172534 7.156755 6.196721 3.442268 7.582425 5.084711 5.686008 1.094570 8.368712 2.186889 8.548401 6.826907 6.755632 5.870141 6.406098 6.489901 7.881911 7.820188 8.331437 8.402278 2.506114 7.276209 4.342182 8.018741 4.927792 5.974043 0.000000 5.456123 7.382625 5.350026 4.706099 5.934971 3.454590 6.196398 3.937178 4.955175 7.156685 2.172725 6.196966 7.579528 3.442343 5.280062 5.414274 8.367971 1.094606 8.546057 2.186696 6.828901 6.755903 5.988864 6.115290 6.378437 7.885626 7.822934 8.335876 8.122689 7.278060 2.506436 8.015914 4.342637 5.338158 5.573131 9.300979 0.000000 6.099882 9.504082 4.623815 5.424025 3.937307 6.208996 3.441933 5.874509 6.267953 3.430271 7.599291 4.882770 2.163187 7.057841 6.438706 7.254694 2.185073 8.535025 1.095736 8.290635 5.397210 5.192668 7.519958 8.241231 8.360892 6.127745 5.948561 6.378556 10.519908 4.341199 8.061703 2.484115 7.149018 5.960362 7.433760 2.522937 9.587089 0.000000 6.113236 9.415146 4.624064 5.424864 6.208707 3.936953 5.873928 3.441722 6.257355 7.601178 3.430506 4.883548 7.057224 2.163302 6.597828 7.044971 8.536819 2.185041 8.290846 1.095731 5.395547 5.197807 7.618057 8.020037 8.279172 6.128462 5.955934 6.383968 10.302866 8.065015 4.341417 7.148365 2.485044 6.307993 7.115089 9.589775 2.522633 9.200513 0.000000 4.335227 10.513248 2.672771 4.744833 4.404204 4.400389 3.390507 3.385451 6.262474 5.462720 5.463054 2.169119 3.767501 3.760328 7.128967 7.065557 5.712419 5.711627 4.963171 4.958531 1.094829 3.439657 8.511431 8.468754 9.112633 2.190890 3.925975 3.450751 11.330536 6.326377 6.330861 3.524558 3.514733 6.862865 6.735810 6.713226 6.714996 5.557516 5.552498 0.000000 6.452803 9.983871 2.703773 5.174415 4.544930 4.547474 3.371198 3.375086 6.362252 5.519427 5.518517 2.172937 3.507805 3.514554 6.333366 7.695256 5.601661 5.601699 4.711929 4.716475 3.441796 1.095268 7.615724 8.797794 8.764036 3.925548 2.188008 3.448896 11.211001 6.468712 6.464230 3.095781 3.105388 5.473582 7.991454 6.588575 6.586293 5.205222 5.210791 4.333365 0.000000 6.431433 2.565640 6.843655 4.697663 5.162086 5.248038 6.287867 6.358008 3.464504 5.034369 5.197780 8.190119 7.135568 7.256672 2.183049 3.912917 6.044027 6.247426 7.028506 7.207337 9.305990 8.554226 1.094209 3.433691 2.168909 10.600642 9.948556 10.890084 4.027070 4.451796 4.627561 8.072417 8.180486 2.507443 5.006073 6.300341 6.540950 7.910377 8.109521 9.258161 7.879634 0.000000 4.971331 2.793742 7.658364 4.776039 5.770538 5.633315 7.146617 7.038392 3.443312 5.666179 5.383652 9.093702 8.190161 8.000840 3.912319 2.169122 6.926966 6.584759 8.093151 7.804169 9.687262 10.035525 3.450941 1.094197 2.191906 11.099965 11.404545 11.888808 2.590938 4.765971 4.426172 9.217248 9.049934 5.008213 2.493761 7.147534 6.729349 9.070278 8.746889 9.152995 9.797018 4.347991 0.000000 6.849162 12.927760 4.644958 7.163423 6.670830 6.668944 5.424144 5.421653 8.691100 7.638368 7.640582 3.434838 5.343921 5.340709 9.426303 9.567256 7.591080 7.593301 6.519338 6.518722 2.175485 3.925651 10.826989 10.961801 11.535974 1.095280 3.443693 2.181114 13.805106 8.602497 8.607969 4.615135 4.609577 9.006292 9.258435 8.531309 8.536108 6.777482 6.777008 2.523812 5.020812 11.481059 11.669371 0.000000 8.354850 12.495957 4.660814 7.453207 6.762096 6.764737 5.409540 5.413013 8.760485 7.676218 7.678035 3.436038 5.161127 5.168403 8.834378 10.040010 7.504965 7.508616 6.326975 6.334298 3.926661 2.175940 10.131891 11.215721 11.258231 3.443706 1.095362 2.181307 13.703375 8.705009 8.704254 4.293571 4.303531 7.991068 10.208982 8.430361 8.432876 6.488440 6.497849 5.021314 2.519908 10.393678 12.179814 4.350269 0.000000 8.509165 13.778580 5.371343 8.234210 7.591676 7.592605 6.187356 6.188442 9.708441 8.535062 8.538284 3.917318 5.895630 5.898959 10.119605 10.813335 8.332646 8.337389 7.083215 7.088490 3.443267 3.442788 11.500189 12.130105 12.444243 2.180144 2.180171 1.095481 14.838952 9.583024 9.586581 4.928698 4.932260 9.456765 10.729055 9.259641 9.265471 7.177298 7.184215 4.358252 4.355665 11.953470 12.977017 2.512848 2.512775 0.000000 8.445734 2.048673 10.415345 7.658374 8.454899 8.387632 9.828716 9.772247 6.132876 8.118638 7.973012 11.862291 10.745955 10.641764 5.715122 5.370972 9.194498 9.004755 10.462044 10.298992 12.712069 12.528203 4.433634 3.962448 3.327681 14.106120 13.940943 14.676427 1.099855 7.140940 6.970554 11.791014 11.697083 6.594432 6.062273 9.176080 8.934666 11.336596 11.147696 12.357744 12.026065 4.495036 3.684770 14.815516 14.535466 15.769676 0.000000 7.153551 2.133471 9.520275 6.672189 7.412539 7.610126 8.834100 8.998043 5.199172 6.978490 7.388128 10.971367 9.706589 10.001186 5.118494 4.226369 8.044782 8.569478 9.358393 9.810207 11.692682 11.777022 4.092213 2.874219 2.772906 13.101124 13.176233 13.788324 1.107446 5.940583 6.417141 10.778678 11.043701 6.118053 4.755713 7.993015 8.650682 10.225470 10.742951 11.238184 11.396839 4.522456 2.382528 13.734651 13.861846 14.882389 1.805130 0.000000 7.202609 2.133750 9.478474 6.666181 7.687761 7.284593 9.043931 8.709961 5.203884 7.579178 6.734582 10.922236 10.107012 9.504015 5.122634 4.229385 8.807320 7.725289 10.000094 9.070560 11.659780 11.706934 4.095192 2.876669 2.774933 13.061632 13.103650 13.730146 1.107481 6.657940 5.671915 11.127844 10.585828 6.122083 4.760350 8.957834 7.599145 10.961885 9.896452 11.223595 11.314073 4.524888 2.385412 13.705680 13.776840 14.821670 1.804983 1.809047 0.000000 0.3179106 0.0950656 0.0842978 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= 319 319 319 319 321 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 121946 LenC2= 19844 LenP2D= 60997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.96D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 316 316 318 318 318 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1590.76432870657 -1590.85047713353 -0.086148426957 -1591.04192560838 -0.191448474849 -1590.42077949533 0.621146113051 -1591.12893099997 -0.708151504639 -1591.18439652808 -0.055465528110 -1591.18707545316 -0.002678925086 -1591.18733569978 -0.000260246614 -1591.18736244905 -0.000026749276 -1591.18736571246 -0.000003263409 -1591.18760297653 -0.000237264074 -1591.18761972912 -0.000016752587 -1591.18761935590 0.000000373218 -1591.18761980335 -0.000000447450 -1591.18761981556 -0.000000012210 -1591.18761981662 -0.000000001057 -1591.18761981683 -0.000000000206 -1591.18761981684 -0.000000000018 -1591.18761982 18 1.585298415772e+03 -9.295032767300e+03 3.332929179317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 402653184 MDV= 402418971 LenX= 402418971 LenY= 402304286 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. 3.45737901e-01 1.48837105e-01 -7.39527943e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008269930 0.001750310 0.046133079 -0.006601235 -0.002078830 -0.010317512 0.003190955 0.000265095 0.002492005 0.006648021 -0.001270952 -0.017589640 0.002786671 0.001738558 -0.003872248 0.002206348 -0.000598269 -0.004204989 0.006548728 -0.012759193 -0.003965510 0.005556413 0.012472334 -0.004640697 0.000358183 -0.002213387 0.002277524 -0.006264357 -0.000689828 0.000324247 -0.006484415 0.000822342 0.000027079 -0.017116988 -0.000049715 0.004573575 0.005470267 -0.002459496 -0.002132101 0.005690287 0.002532801 -0.002211949 0.009092030 -0.001099064 -0.001743822 -0.004097832 0.004227643 0.006869255 -0.004964898 0.008683544 0.002400663 -0.004775074 -0.008938504 0.002843367 0.004289180 0.009646123 -0.001944201 0.004537281 -0.009725577 -0.001225535 -0.004473298 0.000115595 0.004949289 -0.005162800 -0.000067714 -0.000548347 0.000313732 0.001179793 0.002329136 -0.003068121 0.000912262 0.000654841 0.005350594 -0.003589236 -0.011127398 0.009858656 0.000254850 0.007378067 0.002710657 -0.000284262 -0.012340769 0.010362061 -0.000009464 -0.003774913 -0.000177793 -0.003562891 -0.013076176 -0.001056804 -0.000265026 -0.000183821 -0.000942447 0.000646081 -0.000044831 0.002543633 -0.000965097 -0.000968694 0.002563757 0.000910940 -0.001059094 0.001832061 -0.001058712 -0.000391679 0.003414538 -0.001612963 0.001122990 -0.002552928 0.004732945 0.001109055 -0.002414883 -0.004629210 0.001368952 0.002248145 0.002871445 -0.000939452 0.002303255 -0.002859120 -0.000719661 -0.002081609 0.000052074 0.002498901 -0.003489033 -0.000054664 -0.000632611 -0.001488680 -0.000887393 -0.003802590 -0.005980527 0.001526829 0.002426496 0.003055189 0.000081209 0.002326435 0.000872006 -0.000080041 -0.003835802 0.004134726 0.000001131 -0.001540339 -0.007430320 0.001912900 0.003124290 -0.003832192 0.007281154 0.004442704 -0.005211208 -0.002809354 0.007162429 0.046133079 0.006219802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1591.20832689223 -1591.20876441064 -0.000437518416 -1591.20876779914 -0.000003388498 -1591.20876402798 0.000003771161 -1591.20876914128 -0.000005113304 -1591.20875278464 0.000016356643 -1591.20876952382 -0.000016739177 -1591.20876940395 0.000000119864 -1591.20876954295 -0.000000138994 -1591.20876954795 -0.000000004999 -1591.20876954906 -0.000000001116 -1591.20876954925 -0.000000000192 -1591.20876954919 0.000000000060 -1591.20876955 13 1.584052003013e+03 -9.205354508479e+03 3.288882183192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 402653184 MDV= 402418971 LenX= 402418971 LenY= 402304286 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. (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 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22.599675 22.620473 22.653507 22.659175 22.678305 22.682829 22.708257 22.713796 22.728820 22.755583 22.766299 22.789376 22.791559 22.811146 31.580878 41.563567 217.677838 137.017084 29.116455 22.044590 15.958087 15.956989 15.955374 15.954215 15.954268 15.958329 15.955428 15.954484 15.956205 15.955862 15.954521 15.952894 15.952887 15.954014 15.955503 15.955529 15.954167 15.953648 15.953715 15.954389 15.953721 15.953680 15.954250 15.955321 15.955363 15.954056 21.398655 20.482918 20.495460 20.496136 2.540140 1.831366 1.495682 1.535441 1.516114 1.562265 1.582565 1.670874 1.613467 1.639361 1.648132 1.653558 1.817782 2.374588 2.018148 1.745163 1.726497 1.523908 1.588134 1.456887 1.500788 1.561536 1.517177 1.529991 1.481053 1.240511 1.251587 1.368473 1.264446 1.489187 1.333232 1.441954 1.370415 1.291513 1.168989 1.327981 1.325897 1.253788 1.184010 1.198605 1.418249 1.277787 1.288762 1.419687 1.233875 1.348272 1.030762 1.449085 1.396542 1.070566 1.434909 1.039618 1.398599 1.461813 1.399221 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57.408024 57.405785 57.406325 57.408657 57.391157 57.406856 57.411914 57.406406 57.408136 57.403219 57.407269 57.401679 57.411100 57.393790 57.397883 57.400898 57.399182 57.398247 57.407154 57.405934 57.399350 57.382772 57.391939 57.384549 57.384896 57.378251 80.069815 105.841086 561.805483 1.584052003013D+03 PT38468.900S 2017-12-14T13:13:35.000+01:00 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.008315 -0.258210 -0.327349 -0.688117 0.471455 0.419481 0.045413 0.045979 0.613482 -0.325571 -0.325807 0.310159 -0.328675 -0.336847 -0.348647 -0.427236 -0.282956 -0.278450 -0.255283 -0.256004 -0.344729 -0.353999 -0.379252 -0.389333 0.322096 -0.219888 -0.217540 -0.242366 -0.540553 0.256370 0.262738 0.261849 0.261949 0.246804 0.261752 0.229331 0.230550 0.228953 0.228765 0.272656 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74383 1.22403 0.97440 1.01182 1.07296 0.94296 1.80061 1.80106 1.78540 0.22850 0.22862 0.23049 0.88392 0.88850 0.68054 1.00556 1.01379 0.70246 1.13233 0.85936 0.94533 0.90251 0.96136 1.31088 1.15649 0.15840 0.48056 0.35864 1.15907 0.83106 0.80711 0.78552 0.95593 0.96808 1.18607 0.08081 0.11158 0.43227 1.17460 0.81351 0.72937 0.80487 0.91243 0.91609 0.65096 0.04809 0.03581 0.23228 1.17429 0.81381 0.74817 0.39685 0.89273 0.90874 0.81715 -0.16171 -0.08777 0.15366 1.17430 0.81381 0.74889 0.39124 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0.11583 0.25080 1.17442 0.81408 0.75497 0.56081 0.92018 0.92646 0.75411 0.00534 0.10299 0.23922 1.17442 0.81409 0.75498 0.56023 0.91981 0.93448 0.74649 0.00108 0.10581 0.24081 1.17440 0.81401 0.75577 0.54259 0.92478 0.75049 0.93449 0.04422 0.21747 0.17810 1.17439 0.81401 0.75381 0.53829 0.92643 0.75772 0.92959 0.04432 0.23369 0.17823 1.17434 0.81409 0.74752 0.56157 0.91181 0.78529 0.93379 0.03191 0.25030 0.15885 1.17431 0.81410 0.74374 0.54231 0.93124 0.80217 0.90559 0.10347 0.29336 0.05550 1.17448 0.81401 0.77590 0.33171 0.77887 0.80396 0.94268 -0.07276 0.20301 -0.06143 1.17442 0.81413 0.75597 0.53440 0.91791 0.75013 0.93468 0.01594 0.24332 0.07409 1.17442 0.81413 0.75543 0.53396 0.91559 0.75248 0.93551 0.00914 0.24401 0.08657 1.17443 0.81416 0.75628 0.54398 0.94368 0.74775 0.90794 0.13455 0.23939 -0.02670 1.17435 0.81432 0.74834 0.68710 0.80714 0.96426 0.86356 0.13665 0.18838 0.15396 0.51421 0.22386 0.51436 0.22687 0.51450 0.22534 0.51450 0.22529 0.51536 0.23328 0.50826 0.21380 0.51576 0.25415 0.51573 0.25484 0.51592 0.25584 0.51593 0.25605 0.51124 0.21524 0.51287 0.21957 0.51164 0.23765 0.51536 0.24409 0.51462 0.25085 0.51488 0.25115 0.51497 0.25121 0.51312 0.24201 0.51166 0.26629 0.51171 0.26672 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.219450 -0.265846 -0.317497 -0.318012 0.344057 0.356248 0.122329 0.124063 0.399571 -0.326027 -0.328465 0.305946 -0.324864 -0.323422 -0.339239 -0.404059 -0.285359 -0.282174 -0.252588 -0.252193 -0.336329 -0.350487 -0.369474 -0.365798 0.309556 -0.214989 -0.221242 -0.235446 -0.538057 0.261926 0.258769 0.260154 0.260211 0.251354 0.277939 0.230085 0.229432 0.228240 0.228017 0.273514 0.267553 0.250714 0.240544 0.234525 0.233964 0.233819 0.244870 0.222047 0.221570 0.00000 7.43493766e-01 -1.65155102e-01 -7.98061199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8898 -0.4198 -2.0285 2.8040 -124.8139 -167.2690 -180.4817 0.8023 -9.4700 -2.0772 32.7076 -9.7475 -22.9601 0.8023 -9.4700 -2.0772 -28.1853 -28.7771 -41.6696 7.2485 -15.9382 53.8164 37.6917 -10.5315 -14.3915 4.3220 -9908.0300 -2867.4914 -1319.9226 30.1781 -434.2739 -4.0485 37.2066 -18.3358 103.3240 -2775.5502 -2283.2175 -845.6974 39.9480 -37.0937 1.4415 0 -1591.2087695 8.217E-9 1.016E-5 24.3173017,-7.2470094,-17.0702924,0.5964543,-7.0407314,-1.5443225 C01 [X(C26H20Cl1N1O1)] 0.7434938 -0.1651551 -0.7980612 @ 0.000004175 -0.000002680 0.000014425 -0.000038345 0.000009170 -0.000012849 -0.000008902 -0.000001323 -0.000005987 0.000000503 0.000018053 -0.000007456 0.000015180 -0.000019397 -0.000011334 -0.000016157 -0.000003516 -0.000015674 0.000000292 -0.000001638 0.000018619 0.000005108 -0.000005444 0.000028354 0.000026752 -0.000009930 -0.000050218 0.000007406 -0.000007975 0.000013515 0.000008007 0.000035311 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0.000000970 -0.000000011 0.000002957 -0.000001808 -0.000000046 -0.000004569 0.000000858 -0.000003221 0.000001167 -0.000002384 0.000000222 -0.000000393 -0.000002990 0.000002382 0.000000980 0.000005293 -0.000000634 0.000000355 -0.000000062 -0.000004219 -0.000000493 0.000001303 0.000000828 -0.000001762 0.000000842 -0.000003040 -0.000003093 -0.000000981 0.000003185 0.000001053 -0.000001220 0.000004651 0.000003759 0.000000880 0.000002047 0.000002790 377.7372999999997 AuxInfo=1/0/N:29,28,26,27,17,18,19,20,21,22,10,11,13,14,15,16,23,24,9,12,25,5,6,7,8,4,3,2;1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3;/rA:49Cl0ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s5;s6;s3;s7;s8;s9;s9;s10;s11;s13s17;s14s18;s12;s12;s15;s16;s2s23s24;s21;s22;s26s27;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000228542 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H20ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.7372999999997 0 1 AuxInfo=1/0/N:29,28,26,27,17,18,19,20,21,22,10,11,13,14,15,16,23,24,9,12,25,5,6,7,8,4,3,2;1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3;/rA:49Cl0ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s5;s6;s3;s7;s8;s9;s9;s10;s11;s13s17;s14s18;s12;s12;s15;s16;s2s23s24;s21;s22;s26s27;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8859.inp" -scrdir="/scratch/" chk=000228542-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 000228542 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000036 0.110965 0.024630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.509691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2741.2115271879 338 788 338 104 104 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.7372999999997 AuxInfo=1/0/N:29,28,26,27,17,18,19,20,21,22,10,11,13,14,15,16,23,24,9,12,25,5,6,7,8,4,3,2;1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3;/rA:49Cl0ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s5;s6;s3;s7;s8;s9;s9;s10;s11;s13s17;s14s18;s12;s12;s15;s16;s2s23s24;s21;s22;s26s27;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.844185 0.000000 3.773204 8.446895 0.000000 2.148160 5.772556 2.886982 0.000000 2.846714 6.529283 2.461917 1.490733 0.000000 2.852274 6.495755 2.461532 1.491655 2.505171 0.000000 3.551533 7.868305 1.413334 2.532255 1.431537 2.866579 0.000000 3.555916 7.841392 1.413296 2.533261 2.867377 1.431665 2.462938 0.000000 2.969783 4.251289 4.337849 1.527739 2.552674 2.546616 3.850655 3.847148 0.000000 3.573416 6.276117 3.747275 2.535039 1.420606 3.814306 2.452930 4.282435 2.946485 0.000000 3.590889 6.199750 3.746704 2.535822 3.812403 1.420269 4.280250 2.452987 2.932697 4.999294 0.000000 4.934296 9.884454 1.454087 4.329836 3.785722 3.785298 2.475164 2.474766 5.791775 4.926642 4.926659 0.000000 4.642043 8.801520 2.463327 3.832474 2.469062 4.287425 1.424267 3.756217 5.008054 2.817543 5.696364 2.852904 0.000000 4.649520 8.752337 2.463586 3.833499 4.287999 2.469130 3.756241 1.424154 5.001995 5.698705 2.818094 2.852989 4.905070 0.000000 4.337907 3.683539 4.839227 2.514805 3.122009 3.213392 4.310116 4.376221 1.426424 3.310788 3.472038 6.251075 5.334393 5.439270 0.000000 3.097826 3.766587 5.491542 2.609760 3.682569 3.570231 5.015351 4.935130 1.410093 3.850972 3.634047 6.926304 6.135336 6.003970 2.431770 0.000000 4.660650 7.398586 4.256049 3.828588 2.465393 4.962269 2.842934 5.130141 4.341764 1.403651 6.242135 5.129819 2.450694 6.505420 4.551561 5.218423 0.000000 4.678940 7.303774 4.255477 3.829399 4.960654 2.464868 5.128110 2.842573 4.328363 6.242614 1.403787 5.129893 6.503148 2.450849 4.727504 4.982634 7.400408 0.000000 5.100996 8.595113 3.744966 4.328866 2.841602 5.144392 2.453111 4.909190 5.199866 2.435013 6.528064 4.256258 1.403933 6.162944 5.430097 6.215311 1.418649 7.504867 0.000000 5.113827 8.516796 3.744993 4.329715 5.144000 2.841260 4.908379 2.452867 5.189743 6.529792 2.435293 4.256687 6.162088 1.404114 5.580438 6.019893 7.506417 1.418609 7.340433 0.000000 5.073241 10.795091 2.471683 5.057678 4.580987 4.578931 3.343292 3.340456 6.581411 5.661431 5.662188 1.413122 3.563401 3.559682 7.259923 7.546176 5.800872 5.801238 4.878830 4.877130 0.000000 6.217371 10.504106 2.487948 5.288510 4.655656 4.657286 3.329555 3.332132 6.632960 5.690074 5.690473 1.413802 3.407605 3.412683 6.826702 7.885062 5.737116 5.738437 4.733523 4.737671 2.455245 0.000000 5.416217 2.385161 6.240198 3.827197 4.450731 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6.316348 3.912090 3.088592 2.923637 6.467963 2.170597 6.970534 3.431402 6.615094 6.685631 3.833322 3.707656 4.102501 7.925402 7.984418 8.534000 6.046194 5.018328 0.000000 5.408484 9.826605 2.699309 4.711989 3.459787 4.919433 2.184911 4.098783 5.979558 3.910338 6.300266 2.488341 1.092818 5.014707 6.289800 7.127579 3.438869 6.924725 2.165767 6.366574 3.081158 2.806125 7.607805 8.327676 8.539408 3.802401 3.583623 4.017486 10.897719 5.004270 7.037881 0.000000 5.413435 9.783438 2.699436 4.712634 4.920033 3.459683 4.098975 2.184550 5.974629 6.302412 3.910905 2.488151 5.014883 1.092827 6.379424 7.015048 6.926940 3.439331 6.367477 2.166462 3.075289 2.813328 7.662405 8.212935 8.499041 3.798922 3.591168 4.020296 10.788735 7.040820 5.004895 4.883501 0.000000 4.760914 4.545778 4.364542 2.683636 2.940519 3.134465 3.869577 4.017150 2.185304 3.245715 3.578652 5.688629 4.810182 5.043854 1.095895 3.426946 4.310071 4.685947 4.989813 5.319817 6.833049 6.078582 2.161147 3.914198 3.431411 8.105918 7.482283 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6.926965 6.584760 8.093151 7.804170 9.687262 10.035525 3.450941 1.094199 2.191906 11.099965 11.404546 11.888808 2.590938 4.765972 4.426173 9.217248 9.049934 5.008214 2.493761 7.147534 6.729350 9.070278 8.746889 9.152995 9.797018 4.347992 0.000000 6.849162 12.927761 4.644958 7.163423 6.670830 6.668943 5.424144 5.421653 8.691101 7.638368 7.640582 3.434838 5.343922 5.340709 9.426303 9.567256 7.591081 7.593300 6.519338 6.518722 2.175485 3.925651 10.826989 10.961801 11.535975 1.095280 3.443693 2.181114 13.805107 8.602497 8.607969 4.615136 4.609577 9.006293 9.258435 8.531310 8.536108 6.777483 6.777007 2.523812 5.020812 11.481059 11.669372 0.000000 8.354850 12.495958 4.660814 7.453207 6.762096 6.764736 5.409540 5.413014 8.760485 7.676218 7.678035 3.436039 5.161127 5.168403 8.834378 10.040010 7.504966 7.508616 6.326975 6.334298 3.926661 2.175940 10.131891 11.215720 11.258231 3.443706 1.095361 2.181307 13.703375 8.705009 8.704254 4.293571 4.303531 7.991069 10.208982 8.430361 8.432877 6.488440 6.497849 5.021314 2.519909 10.393679 12.179814 4.350268 0.000000 8.509165 13.778580 5.371343 8.234210 7.591676 7.592604 6.187355 6.188442 9.708441 8.535062 8.538284 3.917318 5.895630 5.898959 10.119604 10.813335 8.332646 8.337388 7.083215 7.088490 3.443267 3.442788 11.500188 12.130104 12.444243 2.180144 2.180170 1.095481 14.838952 9.583023 9.586580 4.928698 4.932260 9.456765 10.729056 9.259640 9.265471 7.177298 7.184214 4.358252 4.355665 11.953470 12.977017 2.512848 2.512774 0.000000 8.445734 2.048673 10.415346 7.658375 8.454899 8.387632 9.828716 9.772247 6.132875 8.118638 7.973012 11.862291 10.745955 10.641764 5.715122 5.370972 9.194498 9.004756 10.462044 10.298993 12.712070 12.528204 4.433634 3.962449 3.327681 14.106120 13.940943 14.676427 1.099854 7.140940 6.970555 11.791014 11.697083 6.594432 6.062273 9.176080 8.934666 11.336596 11.147697 12.357745 12.026065 4.495036 3.684770 14.815516 14.535466 15.769676 0.000000 7.153551 2.133471 9.520275 6.672189 7.412539 7.610126 8.834101 8.998043 5.199171 6.978490 7.388127 10.971367 9.706589 10.001187 5.118494 4.226369 8.044782 8.569479 9.358393 9.810207 11.692683 11.777022 4.092213 2.874219 2.772906 13.101124 13.176233 13.788324 1.107445 5.940583 6.417141 10.778678 11.043701 6.118053 4.755713 7.993016 8.650682 10.225469 10.742951 11.238184 11.396839 4.522456 2.382528 13.734652 13.861846 14.882389 1.805130 0.000000 7.202608 2.133750 9.478473 6.666180 7.687761 7.284593 9.043931 8.709961 5.203883 7.579177 6.734581 10.922236 10.107012 9.504015 5.122634 4.229384 8.807320 7.725289 10.000093 9.070560 11.659780 11.706934 4.095192 2.876669 2.774934 13.061632 13.103650 13.730145 1.107482 6.657940 5.671915 11.127844 10.585828 6.122083 4.760349 8.957835 7.599145 10.961885 9.896452 11.223595 11.314073 4.524889 2.385412 13.705679 13.776839 14.821670 1.804983 1.809047 0.000000 C26H20ClNO 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 0 377.7372999999997 AuxInfo=1/0/N:29,28,26,27,17,18,19,20,21,22,10,11,13,14,15,16,23,24,9,12,25,5,6,7,8,4,3,2;1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3;/rA:49Cl0ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s5;s6;s3;s7;s8;s9;s9;s10;s11;s13s17;s14s18;s12;s12;s15;s16;s2s23s24;s21;s22;s26s27;s2;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3179106 0.0950656 0.0842978 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= 23871 NPrTT= 121946 LenC2= 19844 LenP2D= 60997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.96D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 317 318 318 318 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1590.82524058554 -1590.86316708130 -0.037926495754 -1591.05665509243 -0.193488011134 -1590.55869516825 0.497959924176 -1591.16647583383 -0.607780665571 -1591.20534798311 -0.038872149284 -1591.20850121033 -0.003153227221 -1591.20897317313 -0.000471962801 -1591.20899212185 -0.000018948723 -1591.20899781572 -0.000005693865 -1591.20875318698 0.000244628738 -1591.20877212015 -0.000018933173 -1591.20877004789 0.000002072267 -1591.20877233848 -0.000002290589 -1591.20877240404 -0.000000065563 -1591.20877240588 -0.000000001837 -1591.20877240609 -0.000000000218 -1591.20877240609 0.000000000007 -1591.20877240611 -0.000000000025 -1591.20877241 19 1.584052082567e+03 -9.205354392262e+03 3.288882010101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523264 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 9.00D+02 1.54D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.85D+02 2.00D+00. 147 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 9.26D-01 2.00D-01. 147 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 7.47D-04 2.40D-03. 120 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.48D-07 2.55D-05. 23 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.75D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 5.78D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 734 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.103 2.004 297.500 -16.284 -1.953 224.176 741.353 4.758 569.411 -58.571 -8.701 521.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11716S Sat Jan 6 15:54:56 2018 -100.63016 -18.79184 -14.05502 -9.97166 -9.96336 -9.96235 -9.95775 -9.95762 -9.95031 -9.92677 -9.92634 -9.92605 -9.92549 -9.92440 -9.91892 -9.91885 -9.91275 -9.91000 -9.90984 -9.90603 -9.90592 -9.90586 -9.90419 -9.90360 -9.90344 -9.90180 -9.90119 -9.90115 -9.90079 -9.10866 -6.93228 -6.92226 -6.92195 -0.96717 -0.90772 -0.80285 -0.78653 -0.78249 -0.76841 -0.73769 -0.70141 -0.69525 -0.69333 -0.68195 -0.67862 -0.67578 -0.66541 -0.65209 -0.63513 -0.59802 -0.58621 -0.57592 -0.56790 -0.55003 -0.54335 -0.53901 -0.52027 -0.49743 -0.49595 -0.49171 -0.47810 -0.45849 -0.44045 -0.43250 -0.43002 -0.42775 -0.41678 -0.41202 -0.41047 -0.40943 -0.39751 -0.39326 -0.38933 -0.38605 -0.38316 -0.37900 -0.37650 -0.37218 -0.36441 -0.34121 -0.33916 -0.33709 -0.33472 -0.33277 -0.32873 -0.32599 -0.31633 -0.31177 -0.30476 -0.30313 -0.29267 -0.28457 -0.27752 -0.27257 -0.24804 -0.24544 -0.23768 -0.23064 -0.22352 -0.22267 -0.21233 -0.20419 -0.19057 -0.17529 -0.08592 -0.06151 -0.05947 -0.04694 -0.03462 -0.02860 -0.02734 -0.01923 0.00813 0.04483 0.07224 0.07300 0.09157 0.09377 0.09594 0.09888 0.09904 0.10750 0.11495 0.11923 0.12802 0.13046 0.13106 0.13302 0.13504 0.13968 0.14202 0.14306 0.14454 0.15002 0.15623 0.16063 0.16413 0.16878 0.17559 0.18052 0.19235 0.19644 0.19800 0.20598 0.20781 0.21271 0.21515 0.21937 0.22565 0.22797 0.23197 0.24263 0.24823 0.24906 0.25107 0.25196 0.26320 0.26468 0.26971 0.27202 0.27900 0.28469 0.29116 0.29449 0.29656 0.29934 0.30141 0.30320 0.31230 0.31441 0.32350 0.32685 0.33159 0.33532 0.33927 0.34765 0.34953 0.35153 0.35339 0.35483 0.36019 0.36586 0.37002 0.37472 0.37608 0.37702 0.37979 0.38638 0.38824 0.39329 0.39902 0.40163 0.40484 0.40678 0.41679 0.41830 0.42215 0.42942 0.43254 0.43489 0.43685 0.44168 0.44362 0.45033 0.45894 0.47197 0.47655 0.48074 0.48894 0.49205 0.49901 0.50144 0.51268 0.51700 0.52183 0.54093 0.54625 0.55253 0.56131 0.57101 0.57853 0.58589 0.59131 0.59502 0.59961 0.60342 0.60438 0.60828 0.61290 0.62397 0.64036 0.64501 0.64694 0.65299 0.65849 0.66552 0.67076 0.67749 0.69559 0.70589 0.71117 0.71958 0.73063 0.73848 0.74108 0.76222 0.77105 0.77757 0.80776 0.81156 0.82058 0.85325 0.86665 0.87359 0.88046 0.88808 0.90120 0.90541 0.91905 0.91987 0.93458 0.94154 0.94789 0.96154 0.96390 0.98164 0.98789 1.00501 1.01146 1.01389 1.02330 1.03477 1.04175 1.04955 1.06036 1.06440 1.07650 1.09233 1.10127 1.11862 1.13770 1.14192 1.15332 1.17377 1.17671 1.19406 1.20097 1.22369 1.22987 1.25284 1.26541 1.29604 1.30134 1.30385 1.32780 1.33394 1.36200 1.37179 1.43387 1.48673 1.50533 1.51463 1.53694 1.60231 1.80372 5.97927 6.01027 6.01532 8.79702 22.26383 22.34147 22.39019 22.40919 22.51283 22.52122 22.53978 22.54382 22.57195 22.57994 22.58555 22.59041 22.59968 22.62047 22.65351 22.65918 22.67830 22.68283 22.70826 22.71380 22.72882 22.75558 22.76630 22.78938 22.79156 22.81115 31.58088 41.56357 217.67782 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 Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.219452 -0.265864 -0.317389 -0.318219 0.344148 0.356497 0.122178 0.124156 0.399757 -0.326101 -0.328509 0.305946 -0.324782 -0.323555 -0.339366 -0.404146 -0.285365 -0.282215 -0.252538 -0.252197 -0.336274 -0.350483 -0.369425 -0.365860 0.309620 -0.215003 -0.221205 -0.235481 -0.538066 0.261956 0.258747 0.260136 0.260194 0.251362 0.277939 0.230083 0.229449 0.228223 0.228018 0.273484 0.267550 0.250687 0.240555 0.234522 0.233959 0.233831 0.244870 0.222053 0.221574 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 O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.219452 -0.265864 -0.317389 -0.318219 0.344148 0.356497 0.122178 0.124156 0.399757 -0.064145 -0.069762 0.305946 -0.064646 -0.063361 -0.088005 -0.126207 -0.055282 -0.052766 -0.024315 -0.024179 -0.062789 -0.082932 -0.118738 -0.125305 0.309620 0.019519 0.012754 -0.001650 0.150431 0.00000 7.37601385e-01 -9.06289455e-02 -8.15096080e-01 4.27103182e+02 2.00424039e+00 2.97500334e+02 -1.62842864e+01 -1.95311333e+00 2.24176357e+02 -4.8580 -0.0008 -0.0005 0.0009 2.6123 6.6688 14.0261 16.0927 36.4024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8426 15.7292 36.4015 45.4613 67.9137 69.6236 79.5217 90.0826 107.5797 128.8388 138.7818 171.0086 175.5256 187.0218 198.0565 202.5749 241.3538 258.1637 265.5853 277.6855 295.6868 364.6780 372.7158 382.7313 408.3467 411.4144 417.6482 426.6442 439.6064 468.6784 475.9951 499.9460 527.9786 534.4564 557.7614 567.7853 616.0480 616.9597 617.7015 627.8071 629.1628 649.5135 672.0834 703.0088 716.5494 733.8883 736.9959 761.2625 761.9492 769.7600 773.9883 783.0926 822.0935 832.2216 853.6632 864.3703 865.6277 887.2286 897.3528 917.5145 927.8795 944.8279 954.5381 955.4835 961.6324 973.3946 982.1527 983.4969 984.9247 987.6680 989.9436 1001.3248 1004.7961 1023.0732 1043.3795 1052.4123 1074.5464 1104.6121 1112.4396 1114.3566 1120.1089 1157.7391 1167.2618 1172.9664 1175.9975 1177.4364 1178.1740 1181.2251 1193.3028 1230.9321 1238.0505 1259.0076 1281.5440 1289.6026 1301.4962 1308.4666 1321.7338 1342.2014 1362.3241 1374.3637 1387.0566 1401.3918 1413.3701 1435.8280 1436.2499 1444.7059 1457.3518 1465.4644 1466.6689 1473.3165 1479.5951 1488.8811 1498.6678 1565.2144 1575.1408 1588.4701 1592.7385 1605.6208 1607.1365 1620.8413 1622.4738 2959.8769 3047.6017 3125.2161 3131.8301 3132.9729 3133.3364 3134.0041 3140.7173 3148.0778 3149.0176 3151.5390 3152.0398 3160.1997 3164.5781 3165.3856 3165.6225 3171.7862 3172.4717 3174.4594 3175.4680 3.9407 5.5446 4.1934 4.5081 4.6112 4.8313 5.2072 4.5798 4.6081 10.1300 5.0293 4.2581 3.6743 5.1998 14.4090 5.5718 1.2252 4.0662 4.9915 4.8078 4.3108 5.5257 5.6899 6.5271 2.8397 3.0711 3.8593 5.4466 5.2339 3.1730 4.2972 4.1140 3.3560 3.1066 4.9021 4.7141 5.8293 6.0634 6.4592 4.1745 6.6295 5.7147 5.4769 1.8838 6.1030 3.4884 4.0685 1.4473 1.3608 4.5646 1.9862 3.1947 1.2685 1.6838 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