Gaussian 09 GINC-KIMIK2031 CBGUSER 000100887 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,21,22,19,20,16,17,14,15,10,24,23,18,13,12,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.3,20.3,21.3,22.3,23.1/rA:51ON1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s2s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5489.inp" -scrdir="/scratch/" chk=000100887.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100887 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 10 12 24 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 39 40 41 42 43 14 15 16 17 18 16 44 17 45 46 47 19 20 21 48 22 49 23 50 23 51 24 1.4203 1.3709 1.1606 1.53 1.5318 1.0971 1.097 1.5308 1.0967 1.0966 1.5316 1.0976 1.0975 1.5315 1.0967 1.0967 1.5288 1.0969 1.0972 1.5239 1.0974 1.0972 1.5211 1.0962 1.096 1.0979 1.0963 1.0945 1.0946 1.0947 1.395 1.3949 1.3949 1.395 1.4467 1.3948 1.086 1.3948 1.0866 1.0865 1.0865 1.3949 1.3949 1.3949 1.0865 1.3948 1.0865 1.3948 1.0876 1.3948 1.0876 1.4287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 1 1 1 8 8 39 9 9 9 41 41 42 1 1 14 16 16 17 12 12 16 12 12 17 13 13 14 13 13 15 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 8 39 40 39 40 40 41 42 43 42 43 43 14 15 15 17 18 18 16 44 44 17 45 45 14 46 46 15 47 47 19 20 20 21 48 48 22 49 49 23 50 50 23 51 51 22 24 24 116.8452 113.4699 109.2854 109.3788 108.7978 108.9391 106.7498 111.2247 109.552 109.448 109.7483 109.5941 107.1848 115.8639 108.4247 108.7015 108.5267 108.6111 106.3027 111.2608 109.5194 109.7178 109.6222 109.4144 107.2176 113.4742 109.0941 108.6538 109.4542 109.2249 106.7161 112.2152 110.0647 110.1669 109.1445 109.2423 105.7981 111.3826 109.8188 109.7624 109.06 109.471 107.2513 109.9447 111.538 108.9885 107.3733 109.8213 109.1526 110.238 110.98 111.0283 108.0965 108.0664 108.326 119.9776 120.0206 120.0017 119.9937 119.9451 120.0612 119.9979 122.3227 117.6661 119.9974 120.2762 119.7253 120.0047 122.6109 117.3669 120.0046 122.5927 117.376 119.9886 120.0019 120.0095 119.9894 122.6352 117.3473 119.9931 122.595 117.3856 120.0046 119.1693 120.8247 120.0059 119.1687 120.8242 119.9975 120.0071 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A92 A93 2 2 24 24 23 23 51 51 -1 -2 180.0012 estimate D2E/DX2|estimate D2E/DX2 179.9956 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 12 12 12 10 10 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 1 1 15 15 1 1 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 44 44 12 12 45 45 13 13 20 20 13 13 19 19 18 18 48 48 18 18 49 49 19 19 50 50 20 20 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 39 40 14 15 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 16 44 16 44 17 45 17 45 14 46 14 46 15 47 15 47 19 20 19 20 13 46 13 46 13 47 13 47 21 48 21 48 22 49 22 49 23 50 23 50 23 51 23 51 22 24 22 24 21 24 21 24 150.2122 31.2186 -89.3669 30.0002 -149.8939 -178.7046 59.7897 -57.4622 -57.0968 -178.6025 64.1456 59.438 -62.0677 -179.3196 179.0741 56.8185 -58.3411 57.1943 -65.0613 179.7791 -58.8238 178.9206 63.761 178.8121 -59.8391 57.591 -59.7968 61.552 178.9821 57.6553 179.0042 -63.5658 -177.6744 60.0105 -55.9729 -55.4728 -177.788 66.2287 59.6932 -62.622 -178.6053 178.9254 57.1693 -59.1208 57.6367 -64.1195 179.5904 -59.6761 178.5677 62.2776 176.2808 55.3577 -62.3167 -61.6039 177.473 59.7986 54.8986 -66.0246 176.3011 -179.178 -57.6614 60.9057 -56.8976 64.6189 -176.8139 58.3428 179.8593 -61.5735 179.8073 60.0756 -60.4677 -58.8264 -178.558 60.8987 58.2352 -61.4964 177.9603 -179.8928 1.4658 0.0013 -178.64 179.896 -0.4888 0.0019 179.6171 0.0071 -178.4298 -179.933 1.6301 -0.0039 -178.0725 179.9362 1.8675 30.0046 -150.0221 -149.9355 30.0378 -0.0059 178.5116 178.6978 -2.7847 -0.0007 178.167 -179.618 -1.4503 179.9655 1.9453 -0.0078 -178.0279 -179.9648 1.951 0.0085 -178.0757 0.0008 -179.5768 178.1238 -1.4538 -0.0022 -179.6076 178.18 -1.4254 0.0055 -179.976 179.576 -0.4055 -0.0048 179.9767 179.594 -0.4245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 12941 LenP2D= 39955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.09D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00347 0.00351 0.00357 0.00363 0.00382 0.00401 0.00482 0.00575 0.01474 0.01937 0.01942 0.02048 0.02152 0.02152 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02166 0.02177 0.02249 0.02458 0.03442 0.03464 0.03465 0.03494 0.03544 0.03577 0.03826 0.04727 0.04802 0.04812 0.04816 0.04839 0.04859 0.04879 0.05306 0.05537 0.05603 0.05646 0.06049 0.07745 0.08267 0.08333 0.08430 0.08438 0.08450 0.08460 0.08475 0.10921 0.12079 0.12215 0.12274 0.12278 0.12291 0.12299 0.12316 0.13558 0.13770 0.15931 0.15992 0.15996 0.15999 0.16000 0.16000 0.16005 0.16014 0.16037 0.16104 0.21525 0.21884 0.21905 0.21909 0.21927 0.21967 0.21997 0.22043 0.22242 0.22580 0.22980 0.23218 0.23851 0.23976 0.24723 0.25003 0.25275 0.25749 0.28613 0.29269 0.29282 0.29377 0.29438 0.29474 0.29695 0.30011 0.30449 0.33813 0.33882 0.33962 0.33973 0.33989 0.33997 0.34010 0.34018 0.34032 0.34044 0.34053 0.34065 0.34098 0.34120 0.34153 0.34213 0.34275 0.34288 0.34559 0.35096 0.35105 0.35197 0.35217 0.35219 0.35222 0.35281 0.35706 0.36475 0.39670 0.41042 0.42170 0.42176 0.42819 0.43107 0.44520 0.46455 0.46488 0.46492 0.46517 0.46561 0.46800 0.50073 0.53099 1.25702 RFO step: Lambda=-2.56406908D-08. 1 2 0.00105783 0.00000085 0.00000016 0.00000000 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 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 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 2.79378 2.64173 2.26179 2.91980 2.92048 2.09799 2.09813 2.92042 2.09741 2.09729 2.92023 2.09806 2.09816 2.92182 2.09809 2.09784 2.92135 2.09823 2.09818 2.89004 2.09170 2.09156 2.91782 2.09631 2.09623 2.09795 2.09768 2.08929 2.09095 2.09103 2.68064 2.68125 2.68384 2.69504 2.80912 2.66471 2.06663 2.65139 2.06752 2.07088 2.07027 2.69301 2.69303 2.65572 2.06934 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0.00003 -0.00001 0.00004 0.00000 0.00000 0.00003 -0.00014 -0.00011 0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00006 -0.00001 2.79364 2.64176 2.26181 2.91977 2.92049 2.09801 2.09812 2.92038 2.09743 2.09731 2.92022 2.09806 2.09816 2.92175 2.09809 2.09789 2.92137 2.09822 2.09820 2.89007 2.09172 2.09157 2.91779 2.09631 2.09624 2.09799 2.09772 2.08929 2.09095 2.09104 2.68064 2.68123 2.68386 2.69512 2.80906 2.66467 2.06662 2.65137 2.06753 2.07089 2.07026 2.69306 2.69308 2.65568 2.06935 2.65579 2.06915 2.68919 2.06851 2.68889 2.06849 2.71790 2.06167 1.97548 1.90906 1.90723 1.90724 1.90636 1.85456 1.97729 1.90680 1.90797 1.90576 1.90730 1.85471 1.97906 1.90751 1.90642 1.90669 1.90616 1.85383 1.96511 1.90434 1.90572 1.91299 1.91560 1.85690 1.97718 1.90813 1.90918 1.90551 1.90585 1.85393 1.95748 1.91835 1.92034 1.89856 1.90105 1.86561 1.97248 1.90518 1.90463 1.91172 1.91194 1.85411 1.86878 1.90862 1.90994 1.93810 1.93997 1.89806 1.94674 1.93713 1.93705 1.88120 1.88111 1.87781 2.17839 2.01709 2.08770 2.05052 2.11777 2.11489 2.08621 2.11387 2.08304 2.09563 2.06969 2.11783 2.12634 2.08795 2.06824 2.11996 2.08984 2.07283 2.11630 2.11339 2.05350 2.11985 2.08648 2.07638 2.11987 2.08654 2.07629 2.09764 2.10016 2.08532 2.09764 2.09997 2.08551 2.07786 2.10254 2.10279 3.14182 3.14202 3.13007 1.02868 -1.04872 0.00730 -3.13305 3.13740 1.00866 -1.01422 -1.01475 3.13970 1.11681 1.00880 -1.11993 3.14037 -3.13104 1.02049 -1.00086 1.02009 -1.11156 -3.13292 -1.00196 -3.13361 1.12822 -3.12713 -0.99912 1.02375 -0.99781 1.13020 -3.13011 1.02412 -3.13106 -1.10818 3.13981 1.01050 -1.01287 -1.01127 -3.14058 1.11923 1.00949 -1.11982 3.13999 3.13370 1.01933 -1.03056 1.01060 -1.10377 3.12952 -1.02277 -3.13714 1.09615 -3.13622 1.01502 -1.00439 -1.00545 -3.13739 1.12639 1.01460 -1.11735 -3.13675 -3.12432 -1.04182 1.07369 -0.99859 1.08390 -3.08377 1.02891 3.11140 -1.05627 -3.14001 1.04515 -1.04214 -1.01173 -3.10976 1.08613 1.01544 -1.08258 3.11331 -3.13975 -0.01042 0.00056 3.12989 3.13606 -0.01515 -0.00436 3.12762 -0.00412 -3.10618 3.13394 0.03188 0.00022 -3.10520 -3.13784 0.03992 0.53498 -2.60441 -2.61028 0.53351 0.00376 3.10625 -3.12579 -0.02329 0.00399 3.10975 -3.12772 -0.02196 -3.13639 0.03868 0.00308 -3.10504 3.14004 0.03191 0.00057 -3.10757 -0.00398 -3.13326 3.10432 -0.02495 -0.00329 -3.13269 3.10504 -0.02436 0.00119 -3.14033 3.13057 -0.01096 0.00239 -3.13927 3.13188 -0.00977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.004215 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.592416e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 10 12 24 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 39 40 41 42 43 14 15 16 17 18 16 44 17 45 46 47 19 20 21 48 22 49 23 50 23 51 24 1.4784 1.3979 1.1969 1.5451 1.5454 1.1102 1.1103 1.5454 1.1099 1.1098 1.5453 1.1102 1.1103 1.5462 1.1103 1.1101 1.5459 1.1103 1.1103 1.5293 1.1069 1.1068 1.544 1.1093 1.1093 1.1102 1.11 1.1056 1.1065 1.1065 1.4185 1.4189 1.4202 1.4262 1.4865 1.4101 1.0936 1.4031 1.0941 1.0959 1.0955 1.4251 1.4251 1.4053 1.095 1.4054 1.0949 1.423 1.0946 1.4229 1.0946 1.4383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 7 11 11 37 1 1 1 8 8 39 9 9 9 41 41 42 1 1 14 16 16 17 12 12 16 12 12 17 13 13 14 13 13 15 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 12 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 8 39 40 39 40 40 41 42 43 42 43 43 14 15 15 17 18 18 16 44 44 17 45 45 14 46 46 15 47 47 19 20 20 21 48 48 22 49 49 23 50 50 23 51 51 22 24 24 118.1247 113.1885 109.3814 109.2747 109.2783 109.225 106.2578 113.2882 109.2522 109.3188 109.1902 109.2814 106.2697 113.3931 109.2949 109.2269 109.2446 109.2158 106.215 112.5938 109.1072 109.1915 109.6082 109.7528 106.3938 113.2851 109.3265 109.3902 109.1778 109.1965 106.2212 112.1568 109.9104 110.0291 108.7848 108.9185 106.889 113.0141 109.1606 109.1266 109.5327 109.5456 106.2341 107.0707 109.3505 109.4285 111.0486 111.1538 108.7558 111.539 110.9898 110.9855 107.784 107.779 107.5916 124.8201 115.5681 119.6117 117.4857 121.3415 121.1725 119.5317 121.124 119.3407 120.0747 118.5881 121.3348 121.8316 119.636 118.4951 121.4637 119.7418 118.7629 121.253 121.0878 117.6591 121.4583 119.5493 118.9651 121.4579 119.5537 118.9615 120.1848 120.327 119.4845 120.1855 120.3157 119.4952 119.0539 120.4652 120.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A92 2 24 23 51 -1 180.0064 -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 12 12 12 10 10 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 1 1 15 15 1 1 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 44 44 12 12 45 45 13 13 20 20 13 13 19 19 18 18 48 48 18 18 49 49 19 19 50 50 20 20 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 39 40 14 15 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 16 44 16 44 17 45 17 45 14 46 14 46 15 47 15 47 19 20 19 20 13 46 13 46 13 47 13 47 21 48 21 48 22 49 22 49 23 50 23 50 23 51 23 51 22 24 22 24 21 24 21 179.3868 58.9858 -60.0418 0.3763 -179.5523 179.7599 57.7957 -58.1104 -58.137 179.8988 63.9926 57.8025 -64.1616 179.9322 -179.3733 58.49 -57.3232 58.4661 -63.6706 -179.4838 -57.3881 -179.5248 64.662 -179.1521 -57.2255 58.6775 -57.1534 64.7732 -179.3238 58.6974 -179.376 -63.473 179.9014 57.9014 -58.0283 -57.934 -179.9339 64.1364 57.8451 -64.1548 179.9155 179.5116 58.3611 -59.0852 57.8691 -63.2814 179.2723 -58.6354 -179.7859 62.7678 -179.6852 58.1637 -57.5422 -57.6023 -179.7534 64.5407 58.1364 -64.0147 -179.7205 -179.0522 -59.7396 61.4805 -57.2561 62.0565 -176.7233 58.9093 178.2219 -60.558 -179.899 59.894 -59.7013 -57.9566 -178.1636 62.2411 58.1931 -62.0139 178.3908 -179.8979 -0.5952 0.0281 179.3308 179.6873 -0.8658 -0.2453 179.2015 -0.2294 -177.9761 179.5651 1.8184 0.0065 -177.923 -179.7884 2.2821 30.6664 -149.2177 -149.5466 30.5693 0.2135 177.985 -179.1017 -1.3302 0.2288 178.1781 -179.2025 -1.2532 -179.7081 2.2107 0.1798 -177.9013 179.9183 1.8271 0.0301 -178.0611 -0.23 -179.5221 177.8621 -1.43 -0.1884 -179.4914 177.9138 -1.3892 0.0677 -179.9258 179.3657 -0.6278 0.1383 -179.8682 179.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,21,22,19,20,16,17,14,15,10,24,23,18,13,12,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.3,20.3,21.3,22.3,23.1/rA:51ON1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s2s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9338074 0.0406605 0.0400281 -9.93952 -9.92826 -9.92539 -9.92534 -9.91771 -9.91762 -9.91604 -9.91422 -9.91391 -9.91044 -9.91001 -9.89529 -9.89492 -9.88905 -9.88489 -9.88327 -9.88177 -9.88137 -9.87446 -0.99562 -0.84915 -0.81933 -0.79604 -0.74819 -0.73788 -0.72507 -0.70563 -0.70206 -0.69437 -0.67871 -0.65439 -0.61839 -0.59373 -0.58824 -0.56852 -0.55417 -0.53889 -0.53092 -0.51987 -0.51713 -0.51340 -0.49732 -0.46451 -0.45236 -0.45145 -0.43191 -0.42317 -0.41802 -0.41221 -0.40929 -0.40077 -0.39249 -0.38525 -0.38323 -0.37602 -0.37192 -0.36815 -0.36695 -0.35611 -0.34376 -0.34130 -0.33998 -0.32721 -0.32244 -0.31823 -0.31410 -0.30988 -0.30878 -0.29867 -0.29539 -0.29476 -0.29388 -0.28787 -0.28181 -0.27858 -0.27370 -0.27336 -0.26220 -0.24956 -0.24310 -0.24107 -0.19745 -0.08289 -0.05770 -0.04582 -0.02312 0.00203 0.04250 0.06072 0.07329 0.07547 0.08188 0.08497 0.09082 0.09553 0.09705 0.10451 0.10987 0.11398 0.12408 0.12549 0.12962 0.13555 0.14072 0.14358 0.14709 0.15210 0.15766 0.15882 0.16541 0.16847 0.17193 0.17368 0.18056 0.18192 0.18461 0.18595 0.19395 0.19653 0.19744 0.20089 0.20235 0.20591 0.20712 0.21321 0.22301 0.22677 0.23017 0.23569 0.23991 0.24251 0.24688 0.25413 0.25551 0.25867 0.26264 0.27354 0.27799 0.27893 0.28040 0.28343 0.29433 0.29687 0.30282 0.30768 0.30887 0.31060 0.31525 0.31677 0.32151 0.32293 0.32732 0.33299 0.34338 0.34393 0.35209 0.35731 0.36124 0.36348 0.36851 0.37106 0.37377 0.37778 0.37872 0.38939 0.39484 0.39918 0.40491 0.40673 0.41423 0.41688 0.42577 0.42956 0.43434 0.44298 0.44736 0.45189 0.45725 0.46201 0.46856 0.47074 0.48172 0.49074 0.49720 0.50336 0.50451 0.51063 0.51636 0.52073 0.53282 0.53459 0.54059 0.54957 0.57762 0.58473 0.59743 0.62625 0.63151 0.63319 0.64265 0.65088 0.66216 0.66415 0.67135 0.68757 0.70139 0.74134 0.75081 0.76833 0.80360 0.80731 0.83789 0.85402 0.85613 0.87306 0.88623 0.89526 0.90286 0.91734 0.92862 0.94042 0.95059 0.96748 0.96997 0.97595 0.97939 0.99203 0.99424 1.00918 1.01124 1.01775 1.02511 1.03514 1.03976 1.04400 1.05514 1.08196 1.09296 1.10033 1.12530 1.13229 1.13844 1.14570 1.16153 1.16819 1.17221 1.17636 1.18460 1.19636 1.20153 1.20552 1.21326 1.22215 1.27107 1.28894 1.31032 1.35517 1.35707 1.36078 1.37209 1.44616 1.45972 1.48161 1.53298 1.79527 22.25481 22.41746 22.48363 22.51767 22.53320 22.55899 22.56927 22.57088 22.57530 22.60374 22.61406 22.63694 22.66579 22.66810 22.68178 22.69046 22.70125 22.72012 22.72404 22.72737 22.78357 22.82046 31.50233 41.56894 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 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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 1 -6.7410 -0.4809 0.5738 6.7824 -209.7199 -151.3070 -134.5934 -15.1002 0.7290 5.8360 -44.5131 13.8998 30.6133 -15.1002 0.7290 5.8360 -662.5454 -15.1121 -0.1085 29.1724 -183.9306 23.6700 96.9506 -1.9497 -5.9432 34.8362 -43368.7518 -1174.8968 -613.3776 -1371.8954 321.2717 77.0758 -0.0498 -50.8763 0.8715 -6280.0568 -5482.3552 -293.6383 95.9943 15.4533 66.2509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,21,22,19,20,16,17,14,15,10,24,23,18,13,12,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.3,20.3,21.3,22.3,23.1/rA:51ON1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s2s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5014277 0.0373290 0.0366187 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= 254 254 254 254 254 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 12655 LenP2D= 39064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.82D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 251 251 251 251 251 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.680232373396 -982.821310204439 -0.141077831043 -983.040428640750 -0.219118436311 -982.109464391854 0.930964248896 -983.014692738101 -0.905228346247 -983.140795632274 -0.126102894173 -983.141250574282 -0.000454942008 -983.141516288244 -0.000265713961 -983.141568136509 -0.000051848265 -983.141461648590 0.000106487919 -983.141465505983 -0.000003857393 -983.141462324548 0.000003181435 -983.141466625715 -0.000004301167 -983.141466806084 -0.000000180369 -983.141466807519 -0.000000001435 -983.141466807609 -0.000000000090 -983.141466807643 -0.000000000034 -983.141466808 17 9.794735347517e+02 -5.676064484309e+03 2.017315987772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65210264e+00 -1.89195074e-01 2.25740516e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000138036 -0.028045917 -0.020433809 0.074965061 0.024761233 -0.004590050 -0.006560332 0.000924464 -0.001596854 -0.001321647 0.006680226 0.004835032 -0.000046328 -0.002488725 -0.002437037 0.002823215 -0.007767918 -0.004075639 0.006833713 -0.003230080 0.000422135 0.002897346 -0.005021600 0.000903815 0.003057010 0.001884655 0.002369889 -0.025190079 0.012438394 0.006223036 -0.005773561 0.000017164 -0.001988101 -0.001316411 0.003836648 0.005836872 0.008450440 0.004501525 0.000415743 0.007204712 0.013254012 0.011585438 0.000945611 -0.012440647 -0.009794068 -0.013455430 0.001445375 0.007273884 -0.012301877 -0.011924631 -0.005695057 -0.009351816 -0.003235895 0.000348835 0.014689204 0.007919792 0.011479214 0.014824301 0.001845349 -0.013222061 -0.005267369 0.003123871 0.017413474 -0.004243148 -0.006237136 -0.016915612 0.019201439 0.006327093 -0.001184073 -0.064882632 -0.021415386 0.003979614 0.000099602 0.000825786 0.008409652 0.002987842 0.007895660 -0.001230215 0.001006265 -0.000898598 -0.007686532 -0.001955508 -0.007576824 0.001331150 -0.002413642 -0.008131844 0.001316715 0.000580719 -0.001202184 -0.008537366 0.001765667 0.007919069 -0.001530827 -0.001641492 0.001211672 0.007875282 0.001098183 0.008317275 -0.001552933 -0.001430011 0.001368428 0.008319674 0.001726725 0.000990329 -0.006514826 -0.002441395 -0.005901481 0.002785721 -0.000363155 -0.008162564 0.000866239 0.001003206 -0.001340269 -0.008007637 0.005727669 0.006773539 -0.000237930 -0.001772823 0.003154736 0.009443431 -0.007925185 0.000141218 -0.001728294 0.000614510 0.007359439 -0.001098043 -0.000993532 0.000639344 0.007116180 -0.005852222 0.000661759 0.002012438 -0.004488955 -0.003819623 -0.001869219 0.005395135 0.003788683 0.001235673 0.005993522 -0.000014921 -0.002070333 -0.005753311 -0.001844475 0.002523597 -0.005911103 -0.002139489 -0.001792547 0.004310217 0.001927635 0.002579449 0.004313614 0.000905839 -0.003113119 0.074965061 0.010917284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.165121910205 -983.165150109916 -0.000028199711 -983.165150085942 0.000000023974 -983.165150165338 -0.000000079396 -983.165150221194 -0.000000055856 -983.165150226653 -0.000000005460 -983.165150227076 -0.000000000422 -983.165150227086 -0.000000000010 -983.165150227119 -0.000000000033 -983.165150227 9 9.778634515676e+02 -5.603127947214e+03 1.981824744348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799825 -14.013341 -9.975669 -9.961648 -9.952990 -9.946534 -9.938316 -9.931070 -9.930949 -9.925138 -9.923479 -9.923287 -9.920951 -9.919018 -9.918353 -9.913892 -9.903857 -9.902562 -9.895313 -9.891917 -9.889357 -9.889340 -9.887763 -9.880546 -0.976189 -0.835474 -0.806067 -0.785884 -0.743081 -0.729960 -0.720081 -0.699337 -0.696884 -0.689120 -0.673852 -0.651352 -0.614542 -0.591878 -0.581791 -0.566510 -0.550745 -0.536452 -0.531109 -0.518260 -0.512364 -0.510140 -0.490498 -0.462076 -0.448317 -0.443771 -0.427157 -0.418479 -0.413022 -0.409318 -0.406395 -0.395995 -0.388731 -0.384107 -0.378730 -0.377508 -0.369681 -0.366753 -0.361904 -0.353810 -0.342784 -0.338025 -0.336270 -0.328641 -0.322739 -0.316881 -0.312335 -0.311217 -0.308326 -0.298693 -0.293469 -0.292302 -0.291892 -0.286588 -0.284915 -0.281272 -0.280934 -0.274687 -0.264202 -0.247767 -0.242851 -0.238935 -0.196602 -0.089146 -0.058631 -0.048354 -0.029838 -0.012011 0.032507 0.042078 0.069942 0.073202 0.078066 0.081084 0.087004 0.087675 0.091179 0.099346 0.106336 0.108275 0.118579 0.120059 0.123913 0.130087 0.134894 0.136969 0.145329 0.149645 0.150606 0.150674 0.155668 0.160192 0.164648 0.166431 0.172758 0.173439 0.177373 0.180250 0.186967 0.187311 0.189415 0.192233 0.192635 0.196021 0.201530 0.207477 0.214063 0.214851 0.226730 0.227622 0.229552 0.233170 0.238989 0.250861 0.253404 0.254352 0.258874 0.265772 0.266865 0.277340 0.278721 0.281776 0.289843 0.293023 0.295475 0.299290 0.302783 0.307412 0.311293 0.312971 0.314937 0.320815 0.325678 0.328679 0.339688 0.343095 0.349033 0.349963 0.358167 0.359305 0.362761 0.365490 0.369070 0.373095 0.375298 0.378871 0.383585 0.389970 0.398796 0.403946 0.404762 0.412367 0.414948 0.418582 0.424537 0.427393 0.436008 0.443601 0.447754 0.450432 0.456034 0.460881 0.467920 0.477223 0.480991 0.489558 0.494776 0.499630 0.503106 0.505939 0.524416 0.528510 0.531081 0.545730 0.565743 0.570475 0.576870 0.600444 0.613269 0.616694 0.623935 0.634393 0.641069 0.648341 0.665326 0.683955 0.698570 0.734994 0.748252 0.765153 0.788939 0.796598 0.825295 0.830017 0.846077 0.858591 0.881858 0.891721 0.906203 0.911492 0.927088 0.934643 0.940839 0.956529 0.968918 0.969035 0.969782 0.983683 0.985965 1.001659 1.007154 1.010644 1.027086 1.030083 1.037999 1.044611 1.065895 1.073882 1.078847 1.084423 1.109469 1.112203 1.116590 1.131454 1.153246 1.159505 1.162109 1.166495 1.168042 1.177979 1.195826 1.199824 1.204387 1.216476 1.258071 1.270120 1.279004 1.342674 1.349068 1.354795 1.357477 1.438339 1.447342 1.473695 1.539906 1.795866 22.247940 22.406607 22.475101 22.510159 22.524806 22.553125 22.559194 22.564703 22.566841 22.598262 22.601977 22.629000 22.650750 22.654144 22.670114 22.678647 22.686669 22.701434 22.709220 22.712574 22.757981 22.785008 31.485637 41.556920 29.115933 22.048183 15.956705 15.958672 15.955406 15.947674 15.954452 15.954450 15.954720 15.953971 15.954083 15.954210 15.954323 15.954541 15.954267 15.954129 15.956899 15.958252 15.958099 15.958114 15.958802 15.958305 15.958264 15.957720 2.530068 2.159919 1.548005 1.550399 1.400611 1.530296 1.438308 1.564471 1.493905 1.600973 1.621055 1.519520 1.515782 1.659535 1.397016 1.499197 1.534022 1.566605 1.291032 1.280583 1.206120 1.204199 1.373905 1.598833 0.919952 1.354088 0.866297 1.389620 1.320954 1.311122 0.934290 1.178765 1.178180 1.146853 1.039998 1.374155 1.200955 1.272737 1.112965 1.069091 1.258683 1.075125 1.298242 1.585019 1.400432 1.304477 1.258116 1.366022 1.161607 1.956280 1.246193 1.110322 1.498114 1.899504 1.387041 1.178841 1.053818 1.014394 1.543768 1.140817 1.378717 1.236116 1.635526 1.549083 1.354921 1.407908 1.679289 1.871321 1.780034 2.004099 1.109126 1.210612 1.075756 1.105791 1.002730 1.735075 1.089200 1.095865 1.162370 1.602659 1.151439 1.096957 1.464591 1.238235 1.263607 1.362518 1.230151 1.290941 1.114579 1.291737 1.378266 1.150440 1.396420 1.314572 1.251268 1.356260 0.876303 1.203004 1.223713 1.156979 1.200542 1.097864 1.056656 1.285287 1.282073 1.443842 1.416868 1.504309 1.457497 1.571933 1.465221 1.415772 1.654620 1.480913 1.446846 1.516847 1.229785 1.858576 1.522617 1.254742 1.350206 1.253466 1.695653 1.127704 1.683710 1.337109 1.086860 1.193957 1.454020 1.442574 1.678224 1.337307 1.415421 1.428457 1.646551 1.217326 1.470988 1.437454 1.468211 1.722261 1.820349 1.657615 1.676802 1.639653 1.819418 1.748853 1.969351 1.933823 2.235312 1.712972 1.777074 2.034616 1.987381 1.962287 1.980092 1.639913 2.092289 2.049975 2.143572 1.871546 1.874854 1.637007 1.749243 1.980647 2.125881 2.567169 1.387197 2.530734 2.496454 1.972034 2.255940 1.581513 1.775558 1.253988 2.218469 2.147360 2.338509 3.075928 2.841830 2.108423 2.776013 2.286345 2.520185 2.248303 1.935377 2.091448 1.746323 1.919532 2.044803 2.272584 2.317237 2.330997 2.809787 2.986244 3.509661 3.144323 2.811872 2.775627 2.829924 2.933449 2.885816 3.091428 3.026047 3.036209 2.852367 3.087067 2.692004 3.027293 2.993165 3.134786 3.085979 3.089943 2.783175 2.747369 2.995145 3.061725 3.220445 2.677429 2.726053 2.661778 2.570256 2.600271 2.745324 2.605636 2.676873 2.548465 2.561272 2.619104 2.564753 2.594869 2.663712 2.685516 2.787629 2.922187 2.681313 2.851520 2.735518 3.774392 2.798802 2.751946 2.820290 2.819243 2.914040 2.953717 2.847214 5.345009 57.412205 57.408070 57.414272 57.413897 57.412646 57.408272 57.407189 57.410933 57.409958 57.408977 57.402111 57.401015 57.396141 57.388514 57.377394 57.375255 57.372157 57.396574 57.399002 57.398666 57.383794 57.378444 80.059559 105.841839 9.778634515676D+02 PT5412.500S 2017-07-25T03:55:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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0.51160 0.23515 0.51664 0.24876 0.51658 0.24517 0.51591 0.24144 0.51574 0.24089 0.51365 0.23229 0.51360 0.23200 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258301 -0.025604 -0.381210 -0.378914 -0.371886 -0.375346 -0.353576 -0.406857 -0.356352 -0.318988 -0.695919 0.352853 0.354529 -0.362533 -0.393795 -0.390633 -0.366654 0.355976 -0.378812 -0.381492 -0.384297 -0.382409 0.392720 -0.262463 0.192942 0.191891 0.195820 0.196924 0.190889 0.190179 0.191810 0.193225 0.187787 0.188291 0.216733 0.217408 0.195287 0.195124 0.209069 0.209610 0.216091 0.209776 0.209751 0.250793 0.253254 0.234602 0.238247 0.242643 0.243366 0.254054 0.254397 0.00000 -2.99203396e+00 8.87699978e-02 1.60054643e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6050 0.2256 0.0407 7.6084 -217.6297 -145.0578 -139.8750 -8.6185 -8.4142 5.1804 -50.1089 22.4630 27.6459 -8.6185 -8.4142 5.1804 -862.7469 -6.6673 -0.3334 45.3967 -97.0207 -97.9372 73.2724 0.0672 -6.8004 32.1276 -49049.3144 -698.6886 -576.7579 -317.0129 -1206.1531 453.2033 -161.8742 -262.0156 -148.6868 -6468.3584 -6134.3158 -206.5780 -9.7914 -98.0534 161.4871 0 -983.1651502 3.809E-9 1.252E-5 -37.2547182,16.7006866,20.5540315,-6.407659,-6.2557313,3.8514954 C01 [X(C22H27N1O1)] -2.992034 0.08877 0.0160055 @ -0.000035873 0.000018425 0.000016058 0.000007694 0.000001395 0.000008445 0.000014833 0.000005718 -0.000008999 0.000004669 0.000013403 0.000012866 -0.000006343 -0.000005863 -0.000005112 0.000004857 -0.000008595 -0.000020537 0.000006031 0.000011153 -0.000004462 -0.000022299 0.000009944 0.000004171 -0.000012427 0.000010653 0.000000340 0.000030475 -0.000026800 -0.000025454 0.000004421 -0.000006419 -0.000007772 0.000030623 -0.000007296 -0.000013520 0.000036437 0.000022339 0.000002692 0.000013163 0.000007864 0.000017618 0.000017791 -0.000002724 -0.000010053 -0.000024663 -0.000005807 0.000016207 -0.000027266 -0.000013298 -0.000019004 -0.000050274 -0.000013593 0.000001943 0.000027117 0.000010395 0.000016370 0.000034358 -0.000003043 -0.000002111 -0.000031525 -0.000006998 0.000005515 -0.000027955 -0.000005883 -0.000009995 0.000028736 0.000004281 0.000007267 -0.000018362 -0.000014459 -0.000009493 -0.000002528 -0.000002630 0.000006884 -0.000000244 -0.000005578 0.000003908 -0.000002999 0.000002312 -0.000005028 0.000000270 -0.000005451 -0.000005105 0.000005093 0.000002170 -0.000001766 -0.000004275 0.000007288 -0.000000354 0.000004921 -0.000005466 0.000001759 -0.000002487 0.000004189 0.000013061 -0.000002185 -0.000003628 0.000004204 0.000002870 -0.000004937 0.000004278 0.000010664 0.000006149 -0.000007664 -0.000008484 -0.000002168 -0.000000914 0.000003081 0.000001270 -0.000002934 -0.000001435 0.000001080 -0.000002332 -0.000001315 0.000014426 0.000004619 -0.000002320 -0.000001528 0.000009699 0.000000976 0.000003325 -0.000001276 0.000001644 0.000001751 0.000005729 0.000000668 -0.000001525 0.000003478 -0.000010492 -0.000011775 -0.000008400 -0.000014030 0.000004161 -0.000004815 0.000011888 -0.000001947 -0.000001240 0.000000045 0.000004005 0.000002202 -0.000005647 -0.000006996 0.000001045 -0.000002406 0.000009247 0.000001989 0.000007050 -0.000006433 0.000002300 0.000007459 0.000003899 0.000003694 294.2414999999998 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,21,22,19,20,16,17,14,15,10,24,23,18,13,12,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.3,20.3,21.3,22.3,23.1/rA:51ON1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s2s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000100887 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,21,22,19,20,16,17,14,15,10,24,23,18,13,12,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.3,20.3,21.3,22.3,23.1/rA:51ON1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s2s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17370.inp" -scrdir="/scratch/" chk=000100887-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 000100887 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000042 0.098005 0.024202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.2746061791 294 684 294 87 87 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 51 51 51 1.00e+00 60 F C22H27NO 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 0 294.2414999999998 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,21,22,19,20,16,17,14,15,10,24,23,18,13,12,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.3,20.3,21.3,22.3,23.1/rA:51ON1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s1;;s12;s12;s13s14;s13s15;s13;s18;s18;s19;s20;s21s22;s2s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5014277 0.0373290 0.0366187 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= 19701 NPrTT= 99375 LenC2= 12655 LenP2D= 39064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.82D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 251 251 251 251 251 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.740833774425 -982.896272824748 -0.155439050323 -983.049319024680 -0.153046199932 -981.982905790986 1.066413233694 -983.018168498436 -1.035262707450 -983.163875605000 -0.145707106563 -983.164607170058 -0.000731565059 -983.165063795283 -0.000456625225 -983.165164535435 -0.000100740152 -983.165093010810 0.000071524624 -983.165093121496 -0.000000110686 -983.165091396379 0.000001725117 -983.165096628438 -0.000005232059 -983.165097272899 -0.000000644461 -983.165097278460 -0.000000005560 -983.165097278676 -0.000000000216 -983.165097278692 -0.000000000015 -983.165097278687 0.000000000004 -983.165097279 18 9.778637093041e+02 -5.603128564257e+03 1.981825151495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 530000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.07D+03 2.59D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 4.25D+02 6.17D+00. 153 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.81D+00 1.75D-01. 152 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.53D-03 4.43D-03. 83 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 4.05D-07 6.73D-05. 8 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.92D-11 1.01D-06. 1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.50D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 703 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 484.206 -25.070 214.026 9.778 7.885 143.573 754.438 -58.698 431.030 24.784 24.166 245.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4638.300S 2017-07-25T04:15:06.000+02:00 -18.79983 -14.01334 -9.97567 -9.96165 -9.95299 -9.94653 -9.93831 -9.93107 -9.93095 -9.92513 -9.92348 -9.92328 -9.92094 -9.91901 -9.91835 -9.91389 -9.90385 -9.90256 -9.89531 -9.89191 -9.88935 -9.88934 -9.88776 -9.88054 -0.97619 -0.83547 -0.80607 -0.78588 -0.74308 -0.72996 -0.72008 -0.69933 -0.69688 -0.68912 -0.67385 -0.65135 -0.61454 -0.59188 -0.58179 -0.56651 -0.55074 -0.53645 -0.53111 -0.51826 -0.51236 -0.51014 -0.49049 -0.46207 -0.44831 -0.44377 -0.42715 -0.41848 -0.41302 -0.40932 -0.40639 -0.39599 -0.38873 -0.38411 -0.37873 -0.37751 -0.36968 -0.36675 -0.36190 -0.35380 -0.34278 -0.33802 -0.33627 -0.32864 -0.32274 -0.31688 -0.31233 -0.31122 -0.30832 -0.29869 -0.29347 -0.29230 -0.29189 -0.28659 -0.28491 -0.28127 -0.28093 -0.27469 -0.26420 -0.24776 -0.24285 -0.23893 -0.19660 -0.08914 -0.05863 -0.04835 -0.02984 -0.01201 0.03251 0.04207 0.06994 0.07321 0.07807 0.08109 0.08701 0.08768 0.09118 0.09935 0.10634 0.10828 0.11858 0.12006 0.12392 0.13009 0.13490 0.13696 0.14533 0.14964 0.15060 0.15067 0.15567 0.16019 0.16464 0.16643 0.17276 0.17344 0.17738 0.18026 0.18697 0.18731 0.18942 0.19224 0.19264 0.19603 0.20153 0.20750 0.21406 0.21486 0.22674 0.22762 0.22955 0.23318 0.23899 0.25086 0.25341 0.25436 0.25889 0.26577 0.26687 0.27735 0.27872 0.28178 0.28985 0.29303 0.29547 0.29929 0.30279 0.30743 0.31130 0.31299 0.31495 0.32083 0.32569 0.32868 0.33971 0.34311 0.34903 0.34996 0.35816 0.35931 0.36279 0.36550 0.36910 0.37310 0.37533 0.37888 0.38361 0.38998 0.39880 0.40395 0.40476 0.41239 0.41495 0.41860 0.42456 0.42740 0.43601 0.44361 0.44774 0.45042 0.45606 0.46088 0.46793 0.47724 0.48099 0.48956 0.49478 0.49963 0.50311 0.50596 0.52442 0.52851 0.53110 0.54573 0.56574 0.57048 0.57688 0.60045 0.61327 0.61668 0.62394 0.63440 0.64109 0.64830 0.66535 0.68395 0.69859 0.73501 0.74827 0.76514 0.78894 0.79662 0.82528 0.83001 0.84608 0.85859 0.88186 0.89174 0.90622 0.91150 0.92709 0.93465 0.94084 0.95653 0.96892 0.96904 0.96979 0.98369 0.98598 1.00167 1.00716 1.01065 1.02710 1.03010 1.03799 1.04461 1.06587 1.07388 1.07885 1.08442 1.10947 1.11220 1.11659 1.13145 1.15327 1.15951 1.16212 1.16651 1.16805 1.17798 1.19584 1.19984 1.20440 1.21647 1.25807 1.27012 1.27903 1.34269 1.34909 1.35483 1.35748 1.43834 1.44737 1.47370 1.53989 1.79587 22.24794 22.40661 22.47510 22.51016 22.52481 22.55313 22.55920 22.56471 22.56685 22.59827 22.60198 22.62900 22.65075 22.65415 22.67012 22.67865 22.68667 22.70144 22.70922 22.71258 22.75799 22.78501 31.48564 41.55692 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258255 -0.025588 -0.381211 -0.378926 -0.371880 -0.375345 -0.353593 -0.406856 -0.356262 -0.319104 -0.695972 0.352719 0.354640 -0.362411 -0.393808 -0.390603 -0.366733 0.356012 -0.378741 -0.381548 -0.384338 -0.382426 0.392766 -0.262511 0.192931 0.191903 0.195810 0.196939 0.190899 0.190165 0.191825 0.193217 0.187795 0.188283 0.216728 0.217414 0.195276 0.195098 0.209107 0.209636 0.216096 0.209786 0.209755 0.250784 0.253230 0.234597 0.238245 0.242622 0.243365 0.254073 0.254396 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.258255 -0.025588 0.003624 0.013823 0.009184 0.009696 0.022485 0.027286 0.034112 0.099639 -0.060335 0.352719 0.354640 -0.111628 -0.140577 -0.156006 -0.128488 0.356012 -0.136119 -0.138183 -0.130265 -0.128029 0.392766 -0.262511 0.00000 -2.99270552e+00 -4.82813981e-02 -3.74629533e-02 4.84206231e+02 -2.50700341e+01 2.14026260e+02 9.77843651e+00 7.88512725e+00 1.43572808e+02 -17.9974 -1.6320 -0.0018 -0.0010 0.0014 2.6842 7.0031 10.0260 18.2564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7296 9.9155 18.2331 28.2324 47.1723 56.5321 62.3135 73.6019 78.5173 91.4352 112.4818 121.3100 122.9768 135.1473 145.3901 150.3935 156.8180 181.1110 224.2926 231.6732 239.9045 259.0198 320.3518 347.4531 354.9645 404.0574 408.3515 414.8965 446.6748 459.3670 472.7135 500.9939 528.9039 531.5577 550.2082 571.5120 629.4429 644.9507 650.5632 720.7168 724.2694 726.1052 743.6980 748.0146 769.3743 777.4488 806.4662 813.7071 829.9132 832.1391 847.2702 859.8844 887.2321 890.1788 942.3963 958.3041 960.1672 963.4822 970.7006 978.3818 988.8886 992.5792 1008.0292 1010.4826 1019.7105 1024.1465 1041.7177 1065.6235 1076.9403 1080.9254 1093.1030 1123.2829 1123.8683 1126.2940 1148.4542 1183.7486 1185.8218 1191.6133 1213.0654 1215.1952 1218.1045 1237.6806 1251.9754 1255.1944 1278.0929 1282.9420 1287.1299 1290.7318 1295.3571 1296.8070 1297.8142 1304.9607 1308.3495 1324.2956 1336.1217 1347.7493 1354.7681 1358.7425 1368.0075 1383.4898 1386.7041 1420.4084 1427.7137 1460.6562 1460.9922 1465.1497 1467.3913 1471.0156 1476.0129 1477.1199 1480.9978 1485.0017 1487.8110 1490.6716 1520.8148 1547.5838 1575.0201 1612.3497 1624.5456 2172.6596 2947.5313 2950.0734 2950.5963 2953.8427 2956.5216 2963.7438 2968.2025 2971.3026 2983.9894 2990.1513 2994.3847 2998.3946 3006.2946 3012.1817 3027.4640 3040.1625 3063.0788 3067.9529 3070.6422 3133.2170 3136.7141 3141.2972 3143.1750 3162.9220 3165.9721 3167.4373 3169.7797 2.1786 2.9651 4.5375 4.3660 5.7030 4.1949 2.7780 2.5007 2.7461 4.4916 2.5476 2.6277 3.6619 3.5258 2.1343 4.2194 2.5325 4.7692 6.4017 1.1074 4.5327 4.7887 5.2495 4.4572 3.8333 2.8870 4.6722 2.9749 3.7819 3.9159 4.3374 3.8827 4.8777 3.2266 6.0954 2.6852 6.8972 7.2407 6.5114 1.0608 3.6440 1.0777 1.1070 3.5317 6.5019 1.1434 5.0066 1.3844 1.2009 1.4960 1.2568 1.7462 1.8081 1.2493 1.3662 1.2122 4.1429 1.5439 1.3836 1.3884 5.3641 4.5119 3.0904 3.9466 1.1022 2.3999 3.3998 2.8364 2.5642 2.0932 2.3028 1.5938 1.4133 2.3192 1.4129 1.2994 1.7219 1.5666 2.0511 1.3008 1.4235 2.4343 1.3058 1.3024 1.1352 1.0891 1.0701 1.3006 2.8014 1.1102 1.1181 1.4154 1.3371 1.3690 2.7930 1.4876 1.6720 1.6171 5.0490 1.5976 1.2170 3.6635 4.0963 1.0732 1.0715 1.0712 1.0801 1.1077 1.1347 1.0481 1.2235 1.3607 1.1395 1.2201 2.8819 6.3288 7.3256 6.0446 6.3900 12.6297 1.0552 1.0586 1.0588 1.0588 1.0592 1.0589 1.0587 1.0363 1.0966 1.0984 1.0592 1.1011 1.1059 1.1040 1.1050 1.1049 1.1051 1.1007 1.0993 1.0888 1.0886 1.0876 1.0878 1.0964 1.0943 1.0975 1.0962 0.0001 0.0002 0.0009 0.0021 0.0075 0.0079 0.0064 0.0080 0.0100 0.0221 0.0190 0.0228 0.0326 0.0379 0.0266 0.0562 0.0367 0.0922 0.1897 0.0350 0.1537 0.1893 0.3174 0.3170 0.2846 0.2777 0.4590 0.3017 0.4446 0.4869 0.5711 0.5742 0.8039 0.5372 1.0872 0.5168 1.6100 1.7745 1.6237 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