Gaussian 09 GINC-KIMIK2025 CBGUSER 000264675 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.2388999999998 0 1 AuxInfo=1/0/N:26,24,25,9,10,11,12,22,23,13,14,15,16,21,20,19,17,18,6,5,4,8,7,2,3,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:49O1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s2s9;s2s10;s3s11;s3s12;s2s4s6;s3s4s5;s5s6s7;s1s8;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1576.inp" -scrdir="/scratch/" chk=000264675.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264675 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 16 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 26 20 13 14 17 15 16 18 17 18 18 19 17 19 8 19 43 20 44 10 13 27 28 14 29 30 12 15 31 32 16 33 34 35 36 37 38 39 40 41 42 21 22 23 24 45 25 46 26 47 26 48 49 1.2135 1.4927 1.493 1.3767 1.4906 1.4898 1.3648 1.3859 1.3914 1.4002 1.3701 1.3984 1.3768 1.4078 1.4354 1.0399 1.4314 1.0333 1.541 1.5384 1.105 1.1027 1.5381 1.1049 1.1028 1.5422 1.5379 1.105 1.103 1.5382 1.1049 1.1029 1.1116 1.111 1.1118 1.1114 1.1121 1.112 1.1117 1.1115 1.495 1.4006 1.4015 1.3981 1.0914 1.3971 1.0919 1.3987 1.0892 1.3996 1.0886 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 13 13 14 15 15 16 17 18 17 8 8 19 7 7 20 10 10 10 13 13 27 9 9 9 14 14 29 12 12 12 15 15 31 11 11 11 16 16 33 2 2 2 9 9 35 2 2 2 10 10 37 3 3 3 11 11 39 3 3 3 12 12 41 2 2 4 3 3 4 5 5 6 1 1 8 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 14 17 17 16 18 18 18 19 19 19 43 43 20 44 44 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 4 6 6 4 5 5 6 7 7 8 21 21 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 112.1699 121.8289 122.0689 113.0191 123.3963 123.3929 115.4184 114.8844 114.7254 117.2572 111.4241 113.3775 119.8632 111.0876 118.35 106.7848 110.455 111.2309 110.5908 111.2622 106.5696 106.7459 110.5443 111.2325 110.6402 111.2435 106.4908 107.0392 110.4958 111.1462 110.5746 111.151 106.4825 107.0236 110.4407 111.1288 110.577 111.1889 106.5294 105.3054 110.8788 108.7001 112.0256 112.573 107.3531 105.5035 108.1226 111.3794 112.2863 112.4366 107.0944 104.9799 109.2965 110.3916 112.5188 112.6952 106.9603 104.9507 109.9487 109.7661 112.4029 112.7061 107.0692 117.8973 117.538 124.4847 118.1687 117.5882 124.2429 126.1737 115.2735 118.3667 120.6376 125.4503 113.6254 119.3595 119.9893 120.6267 119.514 119.9656 120.5194 119.5164 120.1092 120.3705 120.0644 119.8518 120.0833 120.0628 119.9607 119.9764 120.2124 119.8996 119.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 18 18 17 17 19 19 18 18 19 19 17 17 19 19 43 43 8 8 43 43 7 7 44 44 13 13 13 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 15 15 15 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 8 8 20 20 23 23 20 20 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 17 17 18 18 18 18 19 19 17 17 19 19 8 8 8 8 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 35 36 9 35 36 10 37 38 10 37 38 4 6 4 6 11 39 40 11 39 40 12 41 42 12 41 42 4 5 4 5 2 6 3 5 3 4 6 7 2 4 5 7 20 44 20 44 5 6 5 6 1 21 1 21 14 29 30 14 29 30 14 29 30 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 16 33 34 16 33 34 16 33 34 3 39 40 3 39 40 3 39 40 3 41 42 3 41 42 3 41 42 22 23 22 23 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 -7.3636 114.0038 -128.2134 -165.4471 -44.0797 73.7031 -4.4727 115.8509 -126.7444 153.5505 -86.126 31.2788 169.1365 -13.9672 13.2096 -169.8941 -5.0438 115.8697 -126.7504 170.0713 -69.0152 48.3647 -5.9189 115.1835 -127.2847 178.9658 -59.9318 57.6001 -177.3057 2.8383 -2.692 177.452 175.148 -1.5131 -178.4889 1.3568 177.9743 -1.8722 2.6881 -172.2422 -174.5172 2.1548 -2.8173 171.9723 75.8035 -68.1244 -57.1679 158.9041 -163.6076 21.0423 -31.5139 153.136 19.9612 -165.8629 161.3348 -24.4893 -19.2208 101.1686 -140.7435 101.0818 -138.5288 -20.4409 -140.7904 -20.4011 97.6868 16.2195 -104.3976 134.4975 -103.996 135.3869 14.282 137.7694 17.1523 -103.9526 14.5221 -103.0293 136.1116 -105.8057 136.6428 15.7837 136.038 18.4865 -102.3726 -17.8983 102.5252 -139.4705 102.5634 -137.0131 -19.0087 -139.4444 -19.021 98.9834 13.9767 -104.7906 134.1665 -106.4349 134.7979 13.755 135.5198 16.7525 -104.2904 14.4829 -104.9916 133.9005 -105.8536 134.6719 13.564 136.0173 16.5427 -104.5652 54.7879 -123.4212 -119.0594 62.7315 -178.8729 0.7703 -0.6754 178.9678 178.5989 -0.688 0.4128 -178.8741 0.4294 -179.8159 -179.2118 0.5429 0.0962 -179.8715 179.3812 -0.5865 0.0739 179.9054 -179.6802 0.1513 -0.3388 179.8296 179.6288 -0.2027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 294 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= 20503 NPrTT= 104811 LenC2= 16612 LenP2D= 50255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.63D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00278 0.00375 0.00417 0.00446 0.00749 0.00852 0.00939 0.01034 0.01181 0.01540 0.01699 0.01779 0.01849 0.01967 0.02004 0.02056 0.02090 0.02097 0.02103 0.02106 0.02108 0.02110 0.02120 0.02155 0.02410 0.02418 0.02444 0.02866 0.02882 0.04038 0.04386 0.04514 0.04737 0.04775 0.04864 0.05048 0.05112 0.05120 0.05412 0.05483 0.05768 0.05769 0.05960 0.06020 0.06078 0.06183 0.06283 0.06796 0.06801 0.06829 0.06857 0.08139 0.08196 0.08206 0.08214 0.08839 0.08965 0.09677 0.09798 0.11175 0.11284 0.13752 0.14988 0.15957 0.15992 0.16000 0.16006 0.16036 0.20866 0.20909 0.21605 0.21665 0.21843 0.22011 0.22031 0.22299 0.23447 0.23550 0.24382 0.24686 0.25001 0.25022 0.25061 0.25111 0.25334 0.25986 0.26180 0.27040 0.27156 0.27239 0.27302 0.28003 0.28099 0.28437 0.31714 0.32004 0.32255 0.32360 0.32397 0.32423 0.32427 0.32444 0.32472 0.32513 0.32599 0.32708 0.32870 0.33134 0.33139 0.33148 0.33188 0.33356 0.33375 0.33382 0.33406 0.34593 0.34657 0.34865 0.34915 0.34993 0.40401 0.41438 0.41686 0.41739 0.41843 0.42337 0.43288 0.44708 0.45511 0.45718 0.45803 0.45972 0.46762 0.47418 0.48133 0.49763 0.50883 0.51539 0.54203 0.84172 RFO step: Lambda=-6.92633915D-08. 1 2 0.00097766 0.00000083 0.00000045 0.00000034 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 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1.80738 1.92025 1.97280 1.91868 1.95771 1.88638 1.80714 1.92119 1.97156 1.91994 1.95719 1.88627 1.80826 1.92066 1.97249 1.91954 1.95642 1.88593 1.80687 1.92065 1.97267 1.91931 1.95741 1.88632 1.79942 1.92746 1.92931 1.95149 1.97839 1.87789 1.79865 1.92461 1.92719 1.95446 1.98649 1.87256 1.79807 1.92419 1.92838 1.95540 1.98584 1.87212 1.79820 1.92530 1.92767 1.95296 1.98678 1.87307 2.05127 2.04833 2.18358 2.04917 2.04281 2.19120 2.22450 2.04523 2.01346 2.09184 2.15572 2.03561 2.04344 2.15900 2.08062 2.10202 2.05773 2.12342 2.09907 2.11281 2.07092 2.09701 2.09143 2.09474 2.09812 2.09068 2.09435 2.08945 2.09816 2.09555 -0.20261 1.88466 -2.32238 2.92268 -1.27323 0.80291 -0.20178 1.88716 -2.32960 2.95601 -1.23823 0.82819 -3.10627 0.03531 0.01741 -3.12420 -0.19610 1.89341 -2.32341 2.94860 -1.24508 0.82128 -0.20849 1.87878 -2.33662 2.93000 -1.26592 0.80186 -3.12790 0.01646 0.01711 -3.12171 3.13168 -0.00989 -3.14127 -0.00270 -3.13391 0.01070 -0.00775 3.13182 -3.12918 0.01239 -0.00285 3.14073 -3.10478 -0.00965 0.01186 3.10699 -3.13689 0.00293 0.03210 -3.11127 0.02042 -3.12679 -3.06525 0.07073 -0.65290 1.39889 -2.77411 1.39712 -2.83427 -0.72408 -2.77557 -0.72378 1.38641 0.52179 -1.54881 2.60797 -1.52933 2.68326 0.55685 2.65454 0.58394 -1.54246 0.52107 -1.54714 2.60838 -1.53160 2.68337 0.55571 2.65189 0.58367 -1.54398 -0.65370 1.39696 -2.77560 1.39799 -2.83453 -0.72391 -2.77519 -0.72452 1.38610 0.51817 -1.54966 2.60621 -1.53429 2.68106 0.55374 2.65040 0.58257 -1.54475 0.52512 -1.54292 2.61287 -1.52648 2.68867 0.56127 2.65724 0.58920 -1.53821 0.19893 -2.92609 -2.93683 0.22134 -3.13849 -0.00269 -0.01269 3.12310 3.13650 0.02538 0.01181 -3.09931 0.00412 -3.13913 -3.13145 0.00848 -0.00239 -3.13489 3.10946 -0.02304 0.00543 3.13928 -3.13450 -0.00065 -0.00628 -3.14015 3.12620 -0.00767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.006122 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 26 20 13 14 17 15 16 18 17 18 18 19 17 19 8 19 43 20 44 10 13 27 28 14 29 30 12 15 31 32 16 33 34 35 36 37 38 39 40 41 42 21 22 23 24 45 25 46 26 47 26 48 49 1.2809 1.4817 1.4829 1.3667 1.4835 1.482 1.3652 1.3742 1.3799 1.3819 1.3634 1.3825 1.3749 1.3955 1.3747 1.0223 1.3775 1.0275 1.5519 1.5478 1.1056 1.103 1.5484 1.1057 1.1029 1.5521 1.5479 1.1057 1.103 1.548 1.1058 1.1031 1.1087 1.1036 1.1081 1.103 1.1079 1.1028 1.1083 1.103 1.499 1.4184 1.4208 1.4102 1.0949 1.4112 1.0968 1.4148 1.0955 1.4149 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 14 15 15 16 17 18 17 8 8 19 7 7 20 10 10 10 13 13 27 9 9 9 14 14 29 12 12 12 15 15 31 11 11 11 16 16 33 2 2 2 9 9 35 2 2 2 10 10 37 3 3 3 11 11 39 3 3 3 12 12 41 2 2 4 3 3 4 5 5 6 1 1 8 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 14 17 17 16 18 18 18 19 19 19 43 43 20 44 44 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 4 6 6 4 5 5 6 7 7 8 21 21 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 113.0799 123.7192 123.194 113.1259 123.3463 123.5275 114.8982 113.3486 113.6362 118.9023 116.0257 125.0557 118.8578 111.6391 129.4358 103.5523 110.0248 113.0315 109.9365 112.168 108.0802 103.5338 110.0793 112.9593 110.0064 112.14 108.0794 103.5991 110.0466 113.0141 109.9823 112.0971 108.0593 103.5213 110.0469 113.0233 109.9705 112.1528 108.08 103.0961 110.4369 110.5433 111.8181 113.348 107.5945 103.0501 110.2757 110.4213 111.9822 113.8165 107.2909 103.0162 110.2532 110.4873 112.0371 113.7791 107.2658 103.0264 110.3126 110.4497 111.9002 113.8294 107.319 117.5296 117.36 125.1104 117.4075 117.0469 125.5452 127.4557 117.1854 115.3588 119.8636 123.5134 116.6222 117.0834 123.6982 119.2113 120.4374 117.9005 121.6612 120.267 121.0544 118.6557 120.1495 119.8307 120.0198 120.2147 119.7852 119.998 119.7154 120.2157 120.0674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 16 16 18 18 17 17 19 19 18 18 19 19 17 17 19 19 43 43 8 8 43 43 7 7 44 44 13 13 13 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 15 15 15 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 8 8 20 20 23 23 20 20 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 17 17 18 18 18 18 19 19 17 17 19 19 8 8 8 8 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 35 36 9 35 36 10 37 38 10 37 38 4 6 4 6 11 39 40 11 39 40 12 41 42 12 41 42 4 5 4 5 2 6 3 5 3 4 6 7 2 4 5 7 20 44 20 44 5 6 5 6 1 21 1 21 14 29 30 14 29 30 14 29 30 2 35 36 2 35 36 2 35 36 2 37 38 2 37 38 2 37 38 16 33 34 16 33 34 16 33 34 3 39 40 3 39 40 3 39 40 3 41 42 3 41 42 3 41 42 22 23 22 23 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 -11.5808 108.0167 -133.0277 167.4864 -72.9161 46.0394 -11.6035 108.083 -133.5152 169.3237 -70.9898 47.412 -177.9839 2.0156 0.9906 -179.0099 -11.2682 108.4528 -133.1494 168.9112 -71.3679 47.03 -11.9288 107.6663 -133.8564 167.8915 -72.5134 45.9639 -179.2426 0.9603 0.9552 -178.8418 179.4368 -0.5626 -179.9515 -0.1737 -179.5852 0.6363 -0.4575 179.4597 -179.2855 0.7139 -0.1622 179.9193 -177.9113 -0.6175 0.6909 177.9847 -179.7408 0.1864 1.7936 -178.2791 1.1433 -179.1884 -175.5991 4.0692 -37.4319 80.1266 -158.9627 80.0304 -162.411 -41.5004 -159.0478 -41.4892 79.4215 29.8949 -88.7444 149.4222 -87.6291 153.7316 31.8982 152.0881 33.4488 -88.3846 29.8937 -88.6077 149.4857 -87.7159 153.7828 31.8761 151.973 33.4717 -88.435 -37.4801 80.0152 -159.053 80.0706 -162.4342 -41.5024 -159.0307 -41.5354 79.3964 29.7236 -88.7578 149.3545 -87.8719 153.6467 31.759 151.8871 33.4057 -88.482 30.0937 -88.3978 149.7117 -87.4549 154.0535 32.1631 152.2493 33.7577 -88.1327 11.4708 -167.5584 -168.1843 12.7865 -179.8086 -0.1463 -0.734 178.9284 179.6923 1.4553 0.6826 -177.5544 0.2387 -179.8595 -179.4108 0.4911 -0.1368 -179.6102 178.142 -1.3313 0.3145 179.8674 -179.5871 -0.0342 -0.3649 -179.9185 179.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2388999999998 AuxInfo=1/0/N:26,24,25,9,10,11,12,22,23,13,14,15,16,21,20,19,17,18,6,5,4,8,7,2,3,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:49O1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s2s9;s2s10;s3s11;s3s12;s2s4s6;s3s4s5;s5s6s7;s1s8;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.830082 0.000000 6.283936 4.727610 0.000000 5.609591 2.366735 2.364589 0.000000 4.182916 4.150537 2.364962 2.467546 0.000000 3.797615 2.372957 4.141667 2.463929 2.449385 0.000000 2.784095 4.777565 4.729617 4.191052 2.370026 2.415361 0.000000 2.300404 5.006455 5.965419 5.034094 3.630278 2.771320 1.407753 0.000000 7.108886 2.409805 7.081874 4.721616 6.450962 4.311765 6.613160 6.398404 0.000000 7.687102 2.412986 6.519808 4.274916 6.410952 4.693255 7.104680 7.157201 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AuxInfo=1/0/N:26,24,25,9,10,11,12,22,23,13,14,15,16,21,20,19,17,18,6,5,4,8,7,2,3,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:49O1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s2s9;s2s10;s3s11;s3s12;s2s4s6;s3s4s5;s5s6s7;s1s8;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075910 0.000000 7.179190 4.687713 0.000000 6.789733 2.343557 2.345628 0.000000 4.869074 4.131080 2.342872 2.455746 0.000000 4.787177 2.348587 4.118113 2.446449 2.455413 0.000000 2.691244 4.670568 4.677099 4.101981 2.336898 2.323537 0.000000 2.301164 4.828927 5.909521 4.916897 3.614773 2.638060 1.395533 0.000000 8.517539 2.372820 7.004303 4.668019 6.417771 4.291067 6.503639 6.233194 0.000000 9.280880 2.373462 6.519120 4.284953 6.423321 4.679089 6.996557 6.987385 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5.034837 7.141902 6.695013 1.103033 2.228080 10.294200 9.682554 2.213724 3.413692 9.370205 8.159949 4.601381 6.884668 6.408832 7.773249 7.695683 8.972547 6.652490 9.313986 7.108572 8.472613 1.787728 0.000000 9.487897 2.856771 6.844327 4.666903 6.729603 4.992599 7.249762 7.207473 2.192972 1.105728 8.924360 8.230902 2.840746 2.188962 8.278006 6.710163 4.079032 5.985725 6.217273 8.464149 8.735097 10.124031 7.882575 10.695307 8.606149 10.011312 3.090405 2.472544 0.000000 10.287045 3.319767 7.144725 5.022134 7.280826 5.657271 7.979703 7.999446 2.227117 1.102939 9.189834 8.256241 3.412598 2.213847 8.624530 6.814482 4.596989 6.401228 6.869738 9.280839 9.578639 10.937011 8.773424 11.511127 9.481781 10.848658 2.470425 2.740246 1.787748 0.000000 8.984311 7.264544 2.857415 4.989487 4.657723 6.705359 6.825647 8.147586 9.552228 8.828611 1.105745 2.192776 8.648056 7.364224 2.188295 2.839585 6.218962 4.075940 5.950718 9.129379 10.511702 11.600286 10.915802 12.915081 12.305106 13.242412 9.887143 10.495501 8.954360 9.384527 0.000000 9.134040 7.995636 3.318936 5.653136 5.016918 7.269782 7.144575 8.523583 10.280510 9.688950 1.102957 2.228021 9.367070 8.156508 2.212951 3.413129 6.878807 4.596147 6.379444 9.415299 10.857649 11.843402 11.407265 13.202392 12.813687 13.652873 10.445290 11.291322 9.988877 10.193551 1.787549 0.000000 9.578279 6.817013 2.852683 4.651607 4.971065 6.693506 7.239722 8.491622 8.872428 8.199199 2.192791 1.105760 8.241297 6.679681 2.840463 2.188196 5.958658 4.065203 6.180229 9.584797 10.903320 12.011579 11.238174 13.285250 12.591789 13.555538 8.870040 9.944643 8.675322 8.507183 3.090687 2.472161 0.000000 10.417594 7.152529 3.319669 5.029169 5.650531 7.273371 7.986916 9.227409 9.187437 8.270724 2.228227 1.103077 8.630688 6.819642 3.414375 2.213779 6.403063 4.598552 6.854866 10.374289 11.673555 12.852828 11.910056 14.111053 13.259549 14.302609 9.350872 10.203104 8.554990 8.553764 2.472192 2.740956 1.787894 0.000000 6.814090 2.138195 6.415344 4.181531 5.305289 2.984757 4.952587 4.547667 2.213654 2.943781 8.724040 8.432317 1.108690 3.133740 7.642584 6.916948 2.929413 5.168531 4.308821 5.690487 5.821922 7.199600 4.951799 7.766578 5.747134 7.138436 3.085260 2.448215 2.934729 3.995762 8.851772 9.715144 8.814749 9.071943 0.000000 6.386664 2.135691 6.252648 4.063363 5.020550 2.667166 4.571536 4.150040 2.228792 3.384045 8.625329 8.266451 1.103643 3.295015 7.441405 6.829780 2.762949 4.972968 3.975632 5.282008 5.451141 6.763315 4.740699 7.375041 5.580948 6.864628 2.428663 2.788955 3.910237 4.246026 8.971189 9.519708 8.429767 9.024424 1.785205 0.000000 8.881682 2.136754 4.926547 2.952226 5.263027 4.168013 6.369837 6.722688 2.944250 2.215806 7.000098 6.065365 3.132017 1.108100 6.387608 4.651058 2.907362 4.268519 5.120412 8.070670 8.695102 10.049354 8.226372 10.869167 9.212055 10.494424 2.933426 3.996977 3.087605 2.450914 7.356442 7.945801 6.209271 6.517703 3.994653 3.704444 0.000000 8.817417 2.134689 4.590650 2.662659 5.029612 4.070501 6.243226 6.661905 3.387142 2.234553 6.573209 5.800603 3.295818 1.102970 6.055551 4.292066 2.760377 3.978361 4.961123 8.030239 8.702763 10.109900 8.212676 10.960419 9.241551 10.573623 3.909939 4.251877 2.437978 2.794793 6.665631 7.626296 6.255270 6.135582 3.708970 4.179101 1.780719 0.000000 6.942812 6.390148 2.136833 4.167006 2.951711 5.264123 4.939052 6.303080 8.681556 8.409320 2.215937 2.947104 7.611111 6.891910 1.107862 3.135702 5.142020 2.911108 4.259576 7.179701 8.610880 9.579504 9.203035 10.929239 10.601874 11.396099 8.779192 9.681285 8.821414 9.036048 3.086992 2.450343 2.937399 3.999424 7.999949 7.560041 6.697089 6.634320 0.000000 6.584877 6.263102 2.135951 4.070854 2.652973 5.012678 4.580351 5.951099 8.634981 8.288783 2.233611 3.387044 7.456676 6.837854 1.102827 3.295582 4.977967 2.761489 3.953121 6.818279 8.250623 9.264294 8.802417 10.610290 10.210428 11.041092 8.952194 9.543288 8.482890 9.034789 2.436010 2.793634 3.910850 4.251176 7.608419 7.548689 6.919703 6.408661 1.780126 0.000000 8.985526 4.962376 2.136637 2.979180 4.175031 5.277680 6.385836 7.468482 7.037848 6.112694 2.941152 2.214634 6.426212 4.685568 3.130831 1.108349 4.293841 2.921178 5.125457 8.720117 9.889140 11.170978 9.937007 12.341278 11.238157 12.376317 7.373477 7.993828 6.279701 6.555504 2.930342 3.993994 3.087204 2.450731 6.755661 6.947636 4.659481 3.905584 3.994145 3.702887 0.000000 8.860705 4.572327 2.134302 2.651945 4.066887 5.009003 6.243269 7.284821 6.537894 5.774125 3.387933 2.234407 6.031625 4.266423 3.299393 1.103008 3.960527 2.756810 4.945400 8.555176 9.696501 10.952414 9.755863 12.106818 11.037856 12.149596 6.611775 7.595856 6.247949 6.097951 3.910602 4.252607 2.438388 2.792966 6.628547 6.379220 3.850613 3.835446 3.714067 4.180269 1.781273 0.000000 2.304991 5.619054 4.886208 4.772626 2.612109 3.290593 1.022268 2.060209 7.512507 7.965220 6.420185 7.100654 6.004871 6.932477 4.893794 6.330821 4.428990 3.973808 2.132839 2.525394 4.013194 4.924562 4.848898 6.291064 6.232495 6.851391 7.790063 8.163354 8.213895 8.935840 6.741813 6.925656 7.316974 8.112813 5.964227 5.575383 7.221045 7.077816 4.737422 4.363109 6.741333 6.648256 0.000000 3.277099 4.049128 5.945453 4.565984 3.807288 2.130111 2.015110 1.027457 5.259124 6.090844 8.070157 8.296159 3.760046 5.531632 6.615828 7.090122 3.463987 4.623425 2.451455 2.179725 2.757532 4.140998 2.707765 5.128886 4.061972 5.101266 5.601998 5.681012 6.316095 7.103625 8.351251 8.821390 8.540080 9.221142 3.580437 3.182080 6.010878 5.987881 6.637448 6.317220 7.305726 7.073026 2.907069 0.000000 2.495570 8.664900 9.550629 8.869457 7.216023 6.604730 4.921258 3.992597 9.594088 10.631406 11.160980 11.803304 8.217879 10.146117 9.630724 10.938314 7.982652 8.466143 6.226768 2.638890 2.159669 1.094871 3.429303 2.192803 3.918962 3.451255 9.793395 9.802644 10.831148 11.616343 11.470139 11.599667 11.930214 12.828184 7.941759 7.443853 10.537124 10.604072 9.353798 9.076177 11.304065 11.084688 4.751486 4.631733 0.000000 4.095841 5.228665 7.930261 6.339485 5.848540 3.941041 3.950114 2.640745 5.649100 6.736440 10.070229 10.279379 4.380650 6.635509 8.644886 8.997387 5.083033 6.590535 4.498144 2.835126 2.197592 3.451991 1.096769 3.922589 2.163082 3.433924 6.078515 5.667574 6.797323 7.738867 10.264728 10.854679 10.569309 11.154936 3.868754 3.815630 7.259027 7.175953 8.718592 8.278116 9.088398 8.943292 4.671796 2.098852 4.343792 0.000000 4.922096 10.011277 11.704616 10.689818 9.371569 8.280699 7.040709 5.851036 10.412154 11.640798 13.480456 14.014933 9.230305 11.463162 11.946466 13.019771 9.611688 10.514368 8.224339 4.662637 3.445631 2.173924 3.921944 1.095523 3.440826 2.180078 10.598040 10.370180 11.787616 12.583628 13.766639 13.988754 14.150420 15.019633 8.859849 8.430521 11.916737 12.035210 11.712819 11.421110 13.316956 13.068438 7.076777 6.160521 2.529958 5.018039 0.000000 5.867427 7.204576 10.379396 8.662063 8.320375 6.319612 6.359124 4.988420 6.916527 8.204176 12.546837 12.711868 6.034705 8.475310 11.121953 11.392301 7.339619 9.027900 6.964132 4.744893 3.446942 3.920069 2.174418 3.440732 1.095631 2.180018 7.272393 6.574806 8.205168 9.094202 12.735310 13.331861 12.976928 13.572423 5.479461 5.460261 9.107054 9.120130 11.166769 10.754167 11.451803 11.263677 6.984488 4.532352 5.014464 2.481555 4.347499 0.000000 6.191938 9.406400 12.046519 10.597396 9.813879 8.162367 7.591524 6.218274 9.280455 10.603942 14.071656 14.400698 8.336224 10.754234 12.572797 13.206428 9.344610 10.739603 8.509972 5.432210 3.935082 3.441756 3.442322 2.182302 2.180796 1.095670 9.519225 8.996039 10.665468 11.489034 14.307204 14.735864 14.597576 15.336849 7.863901 7.625135 11.302856 11.402374 12.477286 12.123792 13.373202 13.137486 7.946803 6.118643 4.361635 4.334194 2.514302 2.511649 0.000000 0.2784286 0.0967117 0.0723016 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= 290 290 290 290 290 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 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= 20503 NPrTT= 104811 LenC2= 16079 LenP2D= 48572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.96D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1156.24604574748 -1156.20928172616 0.036764021319 -1156.55171857493 -0.342436848769 -1156.59601045257 -0.044291877647 -1156.68526844438 -0.089257991808 -1156.68824913072 -0.002980686341 -1156.68879576794 -0.000546637213 -1156.68897576094 -0.000179993007 -1156.68898781163 -0.000012050686 -1156.68892193250 0.000065879130 -1156.68892798777 -0.000006055267 -1156.68892444612 0.000003541644 -1156.68892917075 -0.000004724628 -1156.68892929114 -0.000000120395 -1156.68892929507 -0.000000003924 -1156.68892929535 -0.000000000283 -1156.68892929533 0.000000000018 -1156.68892930 17 1.151294858508e+03 -7.195918259917e+03 2.637265602481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -5.17772582e-01 1.49214199e+00 -2.07424275e-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 8 7 7 7 7 7 7 7 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 -0.024327703 -0.036167041 0.057134947 0.004025936 0.000535815 0.017354587 -0.005824808 -0.002229067 0.005141186 0.002703737 -0.002987271 -0.002127976 -0.002928998 0.004197423 -0.002522964 -0.001296212 -0.002972936 -0.003036934 -0.013221229 -0.002118068 0.019697154 0.008771158 0.019915402 -0.003255363 0.006181905 0.006614010 -0.005569500 -0.003057704 0.006347296 0.006382342 -0.003847186 -0.007907325 0.005272997 -0.009231865 0.003375314 -0.002949777 0.001397503 -0.010094456 -0.005809303 -0.008825971 -0.006419884 -0.006996829 0.011239802 -0.000657109 -0.005161452 0.009440116 0.006820473 -0.001374450 -0.005001235 -0.014481579 -0.006154043 0.018612212 0.003416192 -0.001446802 -0.008563778 0.005364190 0.000859365 0.012518712 0.024451287 -0.061276438 -0.009584492 -0.004493045 -0.001477485 0.001940106 -0.008029613 0.004237688 -0.006695381 0.005353517 -0.004719098 0.007398912 -0.006644042 0.002831052 0.001318627 0.009579299 -0.001882387 0.009572108 0.006612270 -0.000296999 -0.000623332 -0.001013409 -0.000589716 0.000964614 -0.000413246 -0.000110656 -0.000086830 -0.001872369 0.000026697 -0.000690551 0.000418087 0.000117190 0.001470237 0.000707386 0.000020426 0.000227854 -0.000721839 -0.000028421 0.001305869 0.000319732 -0.000650855 -0.000270648 0.000850906 0.000109574 -0.003523270 -0.000380077 -0.001631779 0.000648761 0.000758262 0.004178532 0.000619828 0.000447943 0.003562916 0.003303003 -0.001548355 -0.004824248 0.000101545 0.000976501 0.003288132 -0.001867515 0.003132673 -0.003773501 0.000429168 -0.001291818 -0.002855178 0.000998582 -0.002091544 0.003863794 -0.002603648 0.008868242 -0.007946116 0.003307990 -0.007609029 0.004318089 -0.000945128 -0.002324600 0.000598159 -0.003162092 0.000577827 -0.000565307 0.003701126 -0.002014987 0.000829252 0.000266014 0.004775502 -0.000840804 0.003714148 0.002067158 0.000050300 0.061276438 0.009773880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1156.71718546054 -1156.71726821030 -0.000082749756 -1156.71749104485 -0.000222834545 -1156.71749082399 0.000000220857 -1156.71749278463 -0.000001960636 -1156.71749684038 -0.000004055755 -1156.71749731107 -0.000000470688 -1156.71749732889 -0.000000017825 -1156.71749732947 -0.000000000581 -1156.71749732968 -0.000000000202 -1156.71749732969 -0.000000000012 -1156.71749733 11 1.151198957583e+03 -7.101192838796e+03 2.589686694646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726774 -14.059693 -14.055009 -14.023476 -14.019967 -13.984159 -13.978979 -13.975596 -9.999609 -9.997752 -9.993754 -9.990380 -9.933793 -9.930331 -9.927444 -9.925773 -9.923799 -9.917969 -9.914159 -9.913626 -9.910736 -9.907640 -9.907187 -9.906681 -9.902911 -9.902237 -0.972897 -0.936508 -0.907754 -0.887923 -0.858670 -0.809670 -0.798003 -0.784107 -0.754317 -0.721432 -0.715147 -0.689706 -0.680530 -0.672187 -0.666990 -0.615739 -0.609819 -0.589238 -0.573741 -0.554820 -0.543499 -0.540597 -0.531376 -0.513083 -0.500231 -0.489389 -0.482999 -0.465337 -0.453381 -0.447460 -0.443085 -0.440681 -0.425897 -0.411380 -0.405773 -0.390184 -0.385598 -0.383853 -0.378493 -0.378329 -0.377280 -0.365344 -0.363044 -0.357928 -0.355163 -0.351100 -0.348082 -0.331128 -0.320074 -0.316679 -0.315796 -0.312180 -0.311418 -0.308262 -0.304000 -0.298110 -0.294652 -0.290944 -0.288274 -0.257410 -0.233389 -0.227945 -0.212687 -0.203169 -0.199089 -0.187285 -0.183541 -0.171697 -0.070952 -0.042748 -0.023531 -0.020445 0.020127 0.051274 0.074134 0.080735 0.082868 0.089458 0.092378 0.093039 0.096415 0.100785 0.102027 0.107140 0.110561 0.114241 0.119152 0.122567 0.125553 0.130610 0.133769 0.138052 0.140423 0.143108 0.152005 0.160663 0.163115 0.168403 0.169307 0.181906 0.183322 0.185294 0.190882 0.195082 0.202160 0.204782 0.209012 0.210786 0.211384 0.214108 0.215716 0.219273 0.223830 0.231897 0.239332 0.248170 0.253095 0.255896 0.259677 0.262714 0.269690 0.271908 0.276124 0.277413 0.283638 0.285413 0.289320 0.290358 0.294250 0.296895 0.303714 0.309629 0.315778 0.319172 0.326414 0.330501 0.336874 0.344270 0.348409 0.357082 0.362205 0.363919 0.367516 0.371049 0.373672 0.377478 0.382727 0.386313 0.390875 0.392438 0.396947 0.402422 0.403733 0.405951 0.412116 0.414461 0.420443 0.424282 0.434870 0.436513 0.443414 0.454007 0.460230 0.461461 0.472492 0.473438 0.478726 0.482178 0.488273 0.501654 0.513374 0.517157 0.520422 0.533437 0.541436 0.546945 0.569755 0.590356 0.595414 0.601895 0.611637 0.623895 0.649343 0.654372 0.656012 0.662267 0.701354 0.710439 0.716643 0.718647 0.727037 0.733485 0.750902 0.757136 0.765712 0.799741 0.811910 0.820959 0.849152 0.858202 0.872850 0.881048 0.890967 0.895457 0.897601 0.898377 0.902360 0.911152 0.919188 0.931175 0.935823 0.945260 0.966092 0.974631 0.977366 0.982936 0.986940 0.994963 1.012149 1.040449 1.043451 1.068367 1.080285 1.088820 1.103646 1.104065 1.106227 1.112171 1.126175 1.130837 1.146636 1.178490 1.182844 1.187855 1.193644 1.200854 1.214821 1.223544 1.241608 1.275386 1.314561 1.321690 1.328586 1.336606 1.380311 1.393927 1.405806 1.472424 1.477790 1.496659 1.535659 1.548032 1.575556 1.709980 22.276721 22.416588 22.473364 22.481757 22.498263 22.503445 22.514247 22.550006 22.567184 22.572745 22.587680 22.612431 22.618692 22.653085 22.658671 22.660345 22.676231 22.771568 31.440668 31.505526 31.516982 31.527869 31.544375 31.586116 31.608008 41.570086 29.118153 22.044462 22.044985 22.045398 22.045378 22.045628 22.045395 22.045222 15.956529 15.956625 15.957126 15.957007 15.958738 15.958732 15.958701 15.958660 15.954077 15.954867 15.955843 15.956263 15.955854 15.957756 15.954555 15.957664 15.957799 15.957639 2.038156 1.953771 2.329760 1.841889 1.900345 2.002162 1.974825 1.557039 2.031137 1.621319 1.582154 1.680322 1.620885 1.487808 1.499724 1.677906 1.779149 1.723952 1.567371 1.494794 1.416165 1.528916 1.499660 1.573665 1.440846 1.533393 1.223925 1.436372 1.265661 1.420754 1.240606 1.307489 1.547607 1.242991 1.383962 1.335383 1.317019 0.994050 1.020524 1.171745 1.353279 1.369876 1.455136 1.384675 1.466380 1.422790 2.069962 1.119110 1.432659 1.385475 1.417550 1.315107 1.323458 1.345561 1.441055 1.736545 1.175637 1.196723 1.280828 1.691544 1.169204 1.414318 1.989213 2.223349 1.971722 1.768085 1.761658 1.994323 1.677623 1.387654 1.927792 1.967480 1.986689 1.513862 1.063540 1.183006 1.699004 1.510738 2.010043 1.572198 1.601509 1.206608 1.570376 1.610462 1.565208 1.391884 1.424672 1.345327 1.338689 1.356202 1.194888 1.315625 1.256904 1.377268 1.533037 1.374351 1.313475 1.334451 1.344603 1.147875 1.514468 1.300595 1.360360 1.672937 1.396946 1.413259 1.351453 1.439916 1.467302 1.507073 1.420780 1.638868 1.475047 1.194874 1.604978 1.964127 1.578674 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13251 0.85921 0.96912 0.86956 1.29884 1.02147 1.05583 0.47837 0.23379 0.40478 1.15915 0.83108 0.82140 0.67852 0.94061 0.95958 1.19030 0.07081 0.06800 0.40702 1.15916 0.83108 0.82197 0.67896 0.95684 0.94644 1.18585 0.06473 0.07215 0.40573 1.15962 0.83042 0.87078 0.75411 1.02759 0.97623 0.96299 0.14974 0.05904 0.34801 1.15963 0.83042 0.87251 0.74806 0.89559 1.10371 0.96481 -0.08482 0.29730 0.34075 1.15959 0.83051 0.86543 0.74865 1.07311 0.92221 0.98184 0.30166 -0.00836 0.36934 1.15907 0.83121 0.82595 0.70903 0.87856 1.01218 1.22579 0.06250 0.13722 0.44861 1.15913 0.83110 0.82921 0.72599 0.88804 1.01831 1.19591 0.09431 0.14702 0.45688 1.17429 0.81425 0.72403 0.63527 0.87617 0.86751 0.91662 0.12780 0.11409 0.20086 1.17429 0.81425 0.72379 0.63585 0.85586 0.88601 0.91860 0.09685 0.13920 0.20668 1.17429 0.81425 0.72378 0.63576 0.85286 0.89274 0.91489 0.08952 0.15667 0.19677 1.17429 0.81425 0.72387 0.63540 0.89899 0.84552 0.91563 0.16217 0.08123 0.19967 1.17434 0.81425 0.73582 0.61834 0.80906 0.86676 0.95188 0.08536 0.07779 0.22876 1.17434 0.81425 0.73635 0.61787 0.85674 0.80933 0.96118 0.09180 0.05153 0.24253 1.17434 0.81425 0.73633 0.61885 0.89713 0.77225 0.95870 0.07791 0.06619 0.24222 1.17434 0.81425 0.73628 0.61772 0.77613 0.89306 0.95875 0.04996 0.09718 0.24167 1.17437 0.81432 0.78163 0.21850 0.88444 0.87431 0.79352 0.17191 -0.02769 0.19200 1.17437 0.81430 0.78087 0.23669 0.87598 0.88090 0.79474 0.00079 0.15948 0.19882 1.17434 0.81432 0.78044 0.19078 0.88105 0.87525 0.80457 0.02778 0.17222 0.19318 1.17445 0.81408 0.78640 0.21986 0.89220 0.85264 0.77015 0.07303 0.05704 0.18081 1.17436 0.81392 0.75453 0.46243 0.90030 0.91368 0.79099 -0.07374 -0.22173 0.21012 1.17440 0.81403 0.75514 0.56556 0.91077 0.95358 0.74178 0.02496 0.18977 0.22022 1.17438 0.81404 0.75112 0.55757 0.93060 0.91127 0.77027 0.13169 0.06362 0.24133 1.17442 0.81415 0.75615 0.52449 0.93221 0.91603 0.75692 0.08627 0.01830 0.24157 1.17441 0.81414 0.75522 0.52188 0.90930 0.93307 0.76266 -0.02518 0.15320 0.23933 1.17444 0.81417 0.75827 0.52270 0.93397 0.91136 0.75178 0.12836 0.00291 0.23203 0.51401 0.26260 0.51387 0.25829 0.51405 0.26392 0.51384 0.25764 0.51410 0.26454 0.51385 0.25762 0.51404 0.26422 0.51393 0.25936 0.51395 0.26304 0.51334 0.24403 0.51359 0.26033 0.51267 0.23760 0.51346 0.25797 0.51261 0.23551 0.51375 0.26216 0.51273 0.23903 0.47227 0.16730 0.47287 0.16209 0.50932 0.21413 0.51808 0.26882 0.51551 0.25355 0.51593 0.25702 0.51558 0.25356 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 O N N N N N N N 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 -0.323497 -0.126463 -0.122911 -0.138533 -0.127978 -0.243964 -0.290107 -0.345908 -0.450902 -0.451394 -0.451538 -0.451018 -0.362371 -0.355912 -0.358153 -0.359345 0.122684 0.083051 0.086091 0.179348 0.275135 -0.350199 -0.345901 -0.220509 -0.238031 -0.229983 0.223394 0.227844 0.222033 0.228522 0.221356 0.228523 0.221745 0.226711 0.223015 0.242623 0.226078 0.249724 0.228565 0.251873 0.224093 0.248248 0.360421 0.365038 0.276543 0.213104 0.230942 0.227053 0.230862 0.00000 -9.07349895e-01 2.04271491e+00 -1.18719003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3063 5.1921 -0.3018 5.6892 -120.1357 -145.3080 -155.8054 13.3516 -1.4086 0.4898 20.2807 -4.8917 -15.3890 13.3516 -1.4086 0.4898 30.3761 99.7965 16.9168 -36.9072 -16.9823 -1.1100 -16.9901 5.8681 -2.9729 13.4698 -11889.1276 -4808.4064 -264.6149 490.5222 -99.3145 436.9267 141.0074 5.9086 142.2645 -2982.9277 -2486.3461 -861.3838 114.6373 -1.9783 132.4598 0 -1156.7174973 5.271E-9 2.272E-5 15.0781756,-3.6368319,-11.4413437,9.9266034,-1.0472688,0.3641875 C01 [X(C18H23N7O1)] -0.9073499 2.0427149 -0.118719 @ -0.000017192 -0.000042468 0.000008131 0.000042773 -0.000039641 -0.000001271 0.000037660 0.000027826 0.000022576 0.000008431 0.000014555 0.000008061 0.000003082 0.000000338 0.000048193 -0.000008881 0.000010194 -0.000005591 0.000027852 -0.000050980 0.000004585 -0.000077982 0.000011250 0.000000331 0.000017024 0.000009450 0.000033394 0.000004771 -0.000006634 -0.000047010 0.000002249 0.000001027 -0.000024451 0.000005831 0.000001799 0.000032796 -0.000002803 0.000020450 -0.000034673 -0.000039919 0.000031376 0.000016817 -0.000011870 -0.000023538 0.000030440 -0.000020544 -0.000005429 -0.000014639 -0.000030935 -0.000009502 0.000051452 -0.000010495 -0.000013469 -0.000107399 -0.000014718 0.000021785 -0.000043164 0.000107654 0.000050722 -0.000045503 -0.000036584 -0.000047106 0.000033777 -0.000000383 -0.000016042 0.000003617 0.000003006 0.000027398 0.000003797 0.000006057 -0.000004281 -0.000003867 0.000006632 0.000011361 -0.000000702 -0.000015099 0.000003743 -0.000000696 -0.000004418 -0.000006042 -0.000004684 -0.000000841 -0.000003891 -0.000005033 -0.000001133 0.000005459 0.000004873 -0.000003304 -0.000002769 0.000005787 -0.000004418 -0.000005133 0.000006157 0.000004566 -0.000002263 0.000005360 -0.000002577 -0.000001049 -0.000002663 0.000000414 0.000004949 -0.000003661 -0.000003722 0.000007460 -0.000001027 0.000000554 -0.000009555 0.000004914 -0.000001124 -0.000002262 0.000000139 0.000005762 -0.000003378 -0.000003613 0.000003113 0.000004984 0.000001233 -0.000000248 0.000001464 -0.000001389 -0.000003874 -0.000002776 0.000002218 0.000009315 0.000001032 0.000002398 0.000002593 0.000003652 0.000014861 0.000012229 0.000024433 0.000013859 -0.000003042 0.000004868 0.000001232 -0.000002412 -0.000009129 -0.000007914 -0.000001769 0.000002107 0.000000508 0.000005079 0.000000097 -0.000004614 0.000003641 0.000003561 0.000002057 330.2388999999998 AuxInfo=1/0/N:26,24,25,9,10,11,12,22,23,13,14,15,16,21,20,19,17,18,6,5,4,8,7,2,3,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:49O1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s2s9;s2s10;s3s11;s3s12;s2s4s6;s3s4s5;s5s6s7;s1s8;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264675 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H23N7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2388999999998 0 1 AuxInfo=1/0/N:26,24,25,9,10,11,12,22,23,13,14,15,16,21,20,19,17,18,6,5,4,8,7,2,3,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:49O1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s2s9;s2s10;s3s11;s3s12;s2s4s6;s3s4s5;s5s6s7;s1s8;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2793.inp" -scrdir="/scratch/" chk=000264675-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 000264675 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 16 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000631 0.000095 0.090863 0.024699 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.990853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.5897349597 306 716 306 94 94 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 0 330.2388999999998 AuxInfo=1/0/N:26,24,25,9,10,11,12,22,23,13,14,15,16,21,20,19,17,18,6,5,4,8,7,2,3,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:49O1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s2s9;s2s10;s3s11;s3s12;s2s4s6;s3s4s5;s5s6s7;s1s8;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075909 0.000000 7.179189 4.687713 0.000000 6.789732 2.343557 2.345627 0.000000 4.869073 4.131079 2.342872 2.455746 0.000000 4.787177 2.348587 4.118113 2.446449 2.455413 0.000000 2.691243 4.670568 4.677099 4.101981 2.336898 2.323537 0.000000 2.301163 4.828927 5.909521 4.916897 3.614772 2.638060 1.395533 0.000000 8.517538 2.372820 7.004302 4.668019 6.417771 4.291067 6.503639 6.233193 0.000000 9.280879 2.373463 6.519120 4.284953 6.423320 4.679089 6.996558 6.987385 1.551858 0.000000 8.690927 7.011937 2.373049 4.675016 4.279350 6.408027 6.511669 7.859149 9.299046 8.664374 0.000000 9.401002 6.515904 2.372096 4.285068 4.667471 6.406639 6.998845 8.259681 8.647468 7.883898 1.552096 0.000000 7.014756 1.481709 6.050683 3.739338 5.103219 2.824917 4.989331 4.718863 1.547755 2.435055 8.402260 7.971913 0.000000 8.518536 1.482894 4.997282 2.813845 5.097578 3.743323 6.031883 6.294622 2.435224 1.548365 7.145070 6.371731 2.473280 0.000000 7.172217 6.050792 1.483515 3.741817 2.809131 5.086875 4.994048 6.354625 8.393944 7.978551 1.547943 2.436175 7.341377 6.465480 0.000000 8.607550 5.001245 1.482012 2.819015 3.740265 5.088918 6.037917 7.188069 7.139960 6.378013 2.434910 1.547992 6.467719 4.862805 2.474707 0.000000 6.130795 1.366672 3.568660 1.374178 2.764454 1.382520 3.554377 4.019929 3.691118 3.692396 5.929919 5.641934 2.512273 2.507155 4.829554 4.192419 0.000000 6.188100 3.572165 1.365180 1.379857 1.381897 2.752938 3.557354 4.679118 5.927937 5.649070 3.690608 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5.034838 7.141902 6.695013 1.103033 2.228080 10.294200 9.682554 2.213725 3.413692 9.370206 8.159949 4.601381 6.884668 6.408832 7.773249 7.695683 8.972547 6.652490 9.313986 7.108573 8.472614 1.787728 0.000000 9.487895 2.856771 6.844326 4.666903 6.729602 4.992599 7.249761 7.207472 2.192972 1.105727 8.924360 8.230902 2.840745 2.188961 8.278006 6.710163 4.079031 5.985724 6.217272 8.464148 8.735096 10.124031 7.882574 10.695307 8.606149 10.011311 3.090405 2.472544 0.000000 10.287044 3.319767 7.144724 5.022134 7.280826 5.657271 7.979704 7.999446 2.227117 1.102938 9.189834 8.256241 3.412598 2.213846 8.624530 6.814482 4.596988 6.401227 6.869738 9.280838 9.578639 10.937011 8.773424 11.511127 9.481782 10.848658 2.470425 2.740245 1.787748 0.000000 8.984312 7.264544 2.857416 4.989487 4.657724 6.705360 6.825647 8.147587 9.552228 8.828611 1.105745 2.192776 8.648056 7.364225 2.188295 2.839585 6.218962 4.075941 5.950718 9.129380 10.511703 11.600286 10.915803 12.915082 12.305107 13.242413 9.887144 10.495502 8.954361 9.384527 0.000000 9.134040 7.995636 3.318936 5.653136 5.016919 7.269782 7.144576 8.523583 10.280510 9.688950 1.102957 2.228021 9.367070 8.156509 2.212951 3.413129 6.878807 4.596147 6.379444 9.415299 10.857650 11.843403 11.407265 13.202392 12.813688 13.652873 10.445290 11.291323 9.988877 10.193551 1.787549 0.000000 9.578279 6.817013 2.852684 4.651607 4.971066 6.693507 7.239722 8.491623 8.872428 8.199199 2.192791 1.105761 8.241297 6.679682 2.840462 2.188196 5.958658 4.065203 6.180229 9.584797 10.903320 12.011579 11.238174 13.285249 12.591789 13.555538 8.870040 9.944643 8.675322 8.507183 3.090687 2.472161 0.000000 10.417594 7.152529 3.319669 5.029169 5.650531 7.273371 7.986917 9.227409 9.187437 8.270724 2.228227 1.103077 8.630688 6.819643 3.414375 2.213779 6.403063 4.598552 6.854865 10.374288 11.673555 12.852828 11.910055 14.111053 13.259549 14.302609 9.350872 10.203104 8.554990 8.553764 2.472192 2.740956 1.787893 0.000000 6.814089 2.138195 6.415344 4.181532 5.305289 2.984757 4.952588 4.547667 2.213654 2.943781 8.724041 8.432317 1.108690 3.133740 7.642585 6.916949 2.929414 5.168531 4.308821 5.690487 5.821922 7.199600 4.951799 7.766578 5.747135 7.138436 3.085260 2.448215 2.934729 3.995762 8.851773 9.715145 8.814750 9.071943 0.000000 6.386663 2.135692 6.252648 4.063364 5.020550 2.667166 4.571536 4.150040 2.228792 3.384045 8.625329 8.266452 1.103643 3.295015 7.441405 6.829780 2.762949 4.972968 3.975632 5.282008 5.451141 6.763315 4.740698 7.375041 5.580949 6.864627 2.428663 2.788955 3.910236 4.246026 8.971190 9.519709 8.429768 9.024424 1.785204 0.000000 8.881681 2.136754 4.926547 2.952226 5.263027 4.168013 6.369837 6.722688 2.944250 2.215806 7.000098 6.065365 3.132016 1.108100 6.387608 4.651057 2.907361 4.268519 5.120412 8.070669 8.695102 10.049353 8.226371 10.869167 9.212055 10.494424 2.933426 3.996977 3.087605 2.450915 7.356442 7.945801 6.209271 6.517703 3.994653 3.704444 0.000000 8.817416 2.134689 4.590649 2.662659 5.029611 4.070501 6.243227 6.661905 3.387143 2.234553 6.573208 5.800603 3.295818 1.102971 6.055550 4.292066 2.760377 3.978360 4.961122 8.030238 8.702763 10.109900 8.212676 10.960419 9.241551 10.573623 3.909940 4.251877 2.437978 2.794793 6.665631 7.626296 6.255269 6.135582 3.708971 4.179101 1.780719 0.000000 6.942812 6.390148 2.136834 4.167006 2.951712 5.264123 4.939053 6.303081 8.681556 8.409320 2.215937 2.947104 7.611111 6.891911 1.107862 3.135703 5.142020 2.911108 4.259577 7.179701 8.610881 9.579504 9.203035 10.929239 10.601874 11.396099 8.779192 9.681285 8.821414 9.036048 3.086992 2.450343 2.937399 3.999424 7.999950 7.560042 6.697089 6.634320 0.000000 6.584877 6.263102 2.135952 4.070854 2.652973 5.012678 4.580351 5.951099 8.634981 8.288783 2.233611 3.387045 7.456676 6.837854 1.102828 3.295582 4.977968 2.761490 3.953121 6.818279 8.250623 9.264294 8.802417 10.610289 10.210428 11.041092 8.952195 9.543289 8.482890 9.034789 2.436011 2.793634 3.910851 4.251176 7.608419 7.548690 6.919703 6.408661 1.780126 0.000000 8.985525 4.962375 2.136637 2.979180 4.175031 5.277680 6.385837 7.468482 7.037847 6.112693 2.941152 2.214635 6.426211 4.685568 3.130831 1.108350 4.293841 2.921177 5.125457 8.720116 9.889140 11.170978 9.937007 12.341278 11.238158 12.376316 7.373477 7.993828 6.279701 6.555503 2.930342 3.993994 3.087204 2.450732 6.755662 6.947636 4.659481 3.905583 3.994145 3.702887 0.000000 8.860704 4.572327 2.134302 2.651945 4.066887 5.009003 6.243270 7.284821 6.537894 5.774125 3.387933 2.234407 6.031624 4.266424 3.299393 1.103008 3.960527 2.756810 4.945400 8.555176 9.696502 10.952414 9.755863 12.106818 11.037856 12.149596 6.611775 7.595856 6.247949 6.097951 3.910603 4.252607 2.438387 2.792966 6.628548 6.379220 3.850613 3.835446 3.714067 4.180269 1.781274 0.000000 2.304991 5.619053 4.886208 4.772626 2.612108 3.290593 1.022267 2.060209 7.512507 7.965219 6.420185 7.100653 6.004871 6.932477 4.893794 6.330821 4.428990 3.973808 2.132839 2.525394 4.013194 4.924562 4.848898 6.291064 6.232495 6.851391 7.790063 8.163354 8.213894 8.935839 6.741813 6.925656 7.316974 8.112813 5.964227 5.575383 7.221044 7.077815 4.737422 4.363108 6.741332 6.648255 0.000000 3.277098 4.049128 5.945453 4.565984 3.807287 2.130111 2.015110 1.027457 5.259124 6.090844 8.070157 8.296159 3.760046 5.531632 6.615828 7.090122 3.463987 4.623425 2.451455 2.179724 2.757533 4.140998 2.707764 5.128885 4.061972 5.101266 5.601999 5.681012 6.316094 7.103625 8.351252 8.821390 8.540080 9.221142 3.580437 3.182080 6.010877 5.987881 6.637449 6.317220 7.305726 7.073026 2.907069 0.000000 2.495571 8.664901 9.550629 8.869457 7.216023 6.604730 4.921258 3.992597 9.594088 10.631407 11.160981 11.803305 8.217879 10.146117 9.630725 10.938314 7.982653 8.466143 6.226768 2.638890 2.159670 1.094871 3.429303 2.192803 3.918962 3.451255 9.793395 9.802645 10.831148 11.616343 11.470140 11.599668 11.930214 12.828184 7.941759 7.443853 10.537124 10.604072 9.353798 9.076178 11.304065 11.084688 4.751486 4.631733 0.000000 4.095841 5.228665 7.930260 6.339485 5.848540 3.941040 3.950114 2.640745 5.649100 6.736440 10.070229 10.279379 4.380650 6.635509 8.644886 8.997387 5.083033 6.590535 4.498144 2.835126 2.197592 3.451992 1.096769 3.922588 2.163083 3.433924 6.078515 5.667574 6.797323 7.738867 10.264728 10.854680 10.569309 11.154936 3.868754 3.815630 7.259027 7.175953 8.718592 8.278116 9.088397 8.943292 4.671796 2.098852 4.343793 0.000000 4.922096 10.011277 11.704616 10.689818 9.371569 8.280699 7.040709 5.851036 10.412154 11.640799 13.480457 14.014934 9.230305 11.463162 11.946467 13.019771 9.611689 10.514368 8.224340 4.662637 3.445631 2.173924 3.921944 1.095524 3.440826 2.180078 10.598041 10.370180 11.787615 12.583628 13.766640 13.988755 14.150420 15.019633 8.859849 8.430521 11.916737 12.035210 11.712819 11.421110 13.316957 13.068438 7.076778 6.160521 2.529959 5.018039 0.000000 5.867427 7.204576 10.379396 8.662063 8.320375 6.319612 6.359124 4.988419 6.916527 8.204177 12.546837 12.711868 6.034705 8.475310 11.121954 11.392301 7.339619 9.027900 6.964132 4.744893 3.446941 3.920069 2.174418 3.440732 1.095631 2.180018 7.272394 6.574807 8.205168 9.094202 12.735310 13.331861 12.976928 13.572423 5.479461 5.460260 9.107054 9.120130 11.166769 10.754167 11.451803 11.263678 6.984488 4.532352 5.014464 2.481555 4.347499 0.000000 6.191937 9.406400 12.046518 10.597396 9.813878 8.162366 7.591523 6.218273 9.280454 10.603942 14.071656 14.400698 8.336224 10.754233 12.572797 13.206427 9.344610 10.739603 8.509972 5.432210 3.935082 3.441756 3.442322 2.182302 2.180795 1.095670 9.519225 8.996039 10.665467 11.489034 14.307205 14.735864 14.597576 15.336849 7.863900 7.625134 11.302856 11.402374 12.477286 12.123791 13.373202 13.137486 7.946802 6.118643 4.361635 4.334194 2.514302 2.511648 0.000000 C18H23N7O 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 0 330.2388999999998 AuxInfo=1/0/N:26,24,25,9,10,11,12,22,23,13,14,15,16,21,20,19,17,18,6,5,4,8,7,2,3,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,26.1/rA:49O1NNN2N2N2NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s2s9;s2s10;s3s11;s3s12;s2s4s6;s3s4s5;s5s6s7;s1s8;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s8;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2784286 0.0967117 0.0723016 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= 20503 NPrTT= 104811 LenC2= 16079 LenP2D= 48572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.96D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 283 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1156.25687256332 -1156.10749174389 0.149380819435 -1156.54020022076 -0.432708476875 -1156.54878112214 -0.008580901379 -1156.70816244103 -0.159381318891 -1156.71505511668 -0.006892675649 -1156.71702197512 -0.001966858442 -1156.71737920258 -0.000357227461 -1156.71740435211 -0.000025149521 -1156.71754456387 -0.000140211765 -1156.71754892640 -0.000004362527 -1156.71754675519 0.000002171206 -1156.71755066157 -0.000003906375 -1156.71755074190 -0.000000080334 -1156.71755074496 -0.000000003062 -1156.71755074506 -0.000000000096 -1156.71755074512 -0.000000000059 -1156.71755074513 -0.000000000010 -1156.71755075 18 1.151198765489e+03 -7.101192634911e+03 2.589686583717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 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= 1.99D-14 1.00D-09 XBig12= 8.27D+02 1.73D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.43D+02 2.56D+00. 147 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 7.72D-01 9.17D-02. 147 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.83D-04 1.50D-03. 99 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 6.26D-08 2.26D-05. 14 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 7.35D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.83D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 703 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.371 -9.496 292.405 -4.786 -8.177 130.743 649.759 -0.251 545.340 -12.482 -26.240 218.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6636.500S 2018-02-26T16:51:27.000+01:00 -18.72678 -14.05969 -14.05501 -14.02347 -14.01997 -13.98416 -13.97898 -13.97560 -9.99961 -9.99775 -9.99375 -9.99039 -9.93380 -9.93032 -9.92745 -9.92577 -9.92380 -9.91797 -9.91416 -9.91363 -9.91074 -9.90765 -9.90719 -9.90668 -9.90291 -9.90224 -0.97290 -0.93651 -0.90776 -0.88792 -0.85867 -0.80967 -0.79800 -0.78411 -0.75432 -0.72143 -0.71515 -0.68971 -0.68053 -0.67219 -0.66699 -0.61574 -0.60982 -0.58924 -0.57374 -0.55482 -0.54350 -0.54060 -0.53138 -0.51308 -0.50023 -0.48939 -0.48300 -0.46534 -0.45339 -0.44746 -0.44309 -0.44068 -0.42590 -0.41138 -0.40577 -0.39018 -0.38560 -0.38385 -0.37849 -0.37833 -0.37728 -0.36535 -0.36304 -0.35793 -0.35516 -0.35110 -0.34809 -0.33113 -0.32007 -0.31668 -0.31580 -0.31218 -0.31142 -0.30826 -0.30400 -0.29811 -0.29465 -0.29094 -0.28827 -0.25741 -0.23339 -0.22794 -0.21269 -0.20317 -0.19909 -0.18728 -0.18354 -0.17170 -0.07095 -0.04275 -0.02353 -0.02045 0.02012 0.05127 0.07413 0.08073 0.08287 0.08946 0.09239 0.09304 0.09641 0.10078 0.10202 0.10713 0.11055 0.11424 0.11915 0.12256 0.12555 0.13061 0.13377 0.13805 0.14042 0.14311 0.15200 0.16066 0.16311 0.16840 0.16930 0.18191 0.18332 0.18529 0.19089 0.19507 0.20216 0.20479 0.20901 0.21079 0.21138 0.21411 0.21572 0.21929 0.22383 0.23195 0.23935 0.24817 0.25309 0.25590 0.25967 0.26271 0.26969 0.27191 0.27613 0.27741 0.28362 0.28540 0.28931 0.29035 0.29425 0.29688 0.30371 0.30964 0.31577 0.31916 0.32641 0.33049 0.33688 0.34425 0.34841 0.35708 0.36220 0.36389 0.36750 0.37104 0.37366 0.37746 0.38273 0.38631 0.39087 0.39244 0.39694 0.40239 0.40373 0.40596 0.41211 0.41448 0.42045 0.42425 0.43487 0.43650 0.44340 0.45399 0.46022 0.46146 0.47250 0.47343 0.47873 0.48218 0.48827 0.50163 0.51337 0.51717 0.52044 0.53343 0.54141 0.54693 0.56975 0.59036 0.59542 0.60189 0.61164 0.62389 0.64935 0.65437 0.65604 0.66228 0.70135 0.71045 0.71664 0.71866 0.72703 0.73348 0.75091 0.75714 0.76569 0.79974 0.81189 0.82095 0.84914 0.85819 0.87283 0.88106 0.89096 0.89544 0.89759 0.89836 0.90235 0.91114 0.91917 0.93115 0.93582 0.94525 0.96608 0.97463 0.97736 0.98293 0.98694 0.99495 1.01214 1.04045 1.04345 1.06838 1.08028 1.08882 1.10365 1.10407 1.10623 1.11217 1.12617 1.13082 1.14662 1.17850 1.18286 1.18786 1.19364 1.20085 1.21482 1.22353 1.24162 1.27538 1.31456 1.32168 1.32858 1.33661 1.38035 1.39396 1.40581 1.47242 1.47779 1.49665 1.53563 1.54808 1.57552 1.70999 22.27672 22.41659 22.47336 22.48175 22.49826 22.50344 22.51424 22.55000 22.56718 22.57274 22.58768 22.61243 22.61869 22.65308 22.65867 22.66035 22.67623 22.77157 31.44067 31.50553 31.51698 31.52787 31.54438 31.58612 31.60801 41.57008 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 O N N N N N N N 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 -0.323482 -0.126382 -0.122863 -0.138621 -0.128038 -0.244019 -0.290151 -0.345891 -0.451152 -0.451248 -0.451610 -0.450956 -0.362565 -0.355773 -0.358075 -0.359513 0.122690 0.083011 0.086252 0.179251 0.275275 -0.350118 -0.346001 -0.220513 -0.238061 -0.229995 0.223486 0.227901 0.222006 0.228496 0.221371 0.228531 0.221737 0.226710 0.223059 0.242671 0.226030 0.249685 0.228555 0.251876 0.224159 0.248282 0.360445 0.365021 0.276529 0.213119 0.230950 0.227059 0.230871 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 O N N N N N N N C C C C C C C C C C C C C C C C C C -0.323482 -0.126382 -0.122863 -0.138621 -0.128038 -0.244019 0.070295 0.019130 0.000234 -0.000746 -0.001708 -0.002509 0.103164 0.119941 0.122356 0.112929 0.122690 0.083011 0.086252 0.179251 0.275275 -0.073590 -0.132881 0.010437 -0.011003 0.000876 0.00000 1.06608711e+00 1.96792059e+00 -5.60603823e-03 4.19370519e+02 -9.49575788e+00 2.92405032e+02 -4.78564669e+00 -8.17661895e+00 1.30743058e+02 -0.0004 0.0007 0.0010 1.4990 3.0181 5.4434 18.9004 21.1437 30.7723 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 18.8999 21.1091 30.7507 40.8225 53.9161 60.0898 77.9282 81.4443 86.6571 109.2467 129.9032 153.3981 177.9679 188.7875 202.8443 207.1596 229.5748 239.9109 243.3347 258.1963 271.9523 288.8631 291.3475 352.5336 399.9372 408.3015 432.0903 455.3413 511.4098 558.9266 564.6607 567.7864 575.8796 614.2203 624.6084 661.6340 670.9489 674.0202 677.7119 694.2252 699.0222 701.1224 722.7623 773.3138 786.3173 798.4203 840.4199 851.7211 859.0283 860.3308 865.0133 866.6864 886.3526 911.4968 912.4276 915.6506 917.9074 931.8658 938.6774 968.4591 973.8597 982.3298 988.8871 1005.7923 1022.6162 1038.8050 1051.3568 1063.8385 1082.9584 1091.3813 1110.3636 1121.9309 1133.5539 1158.6351 1159.4382 1169.4100 1172.3375 1173.8805 1186.3905 1191.2751 1193.9164 1206.1930 1215.1214 1215.1297 1236.1947 1241.5901 1261.1390 1271.9681 1299.9205 1300.7725 1306.3558 1309.6804 1311.6031 1322.1178 1328.7493 1334.0099 1336.7896 1341.6342 1385.4667 1413.7595 1433.2426 1445.7452 1460.5721 1468.4594 1470.2415 1472.8473 1474.8611 1487.6051 1491.1424 1492.5841 1494.6469 1500.4031 1525.5382 1541.4109 1567.3471 1598.0045 1610.7454 1616.8717 2971.8122 2977.3558 2980.9184 2984.0385 3008.6013 3009.0518 3009.3335 3010.2782 3053.5748 3061.1783 3062.7238 3065.1724 3077.7447 3078.0846 3091.2870 3091.5382 3119.7257 3131.3491 3144.4425 3157.7426 3169.2674 3458.2306 3557.8736 3.7661 5.1000 5.2244 3.3487 3.4069 3.9699 3.0565 3.3460 3.7138 5.3660 4.1326 3.7724 4.7207 5.3457 6.5276 5.5577 3.0841 1.7807 1.8591 4.6669 5.9705 6.8831 4.6450 6.5331 2.8383 5.8187 5.2742 4.4355 5.5800 1.1863 2.3944 1.8253 3.2182 5.4245 1.4337 6.1399 5.4948 4.4375 6.4328 2.1434 7.5253 2.3316 2.6798 10.0748 2.1748 2.1042 2.0038 1.2584 2.2691 2.5286 2.0102 2.6924 12.3376 2.6802 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