Gaussian 09 GINC-KIMIK2074 CBGUSER 000291881 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:23,25,19,5,6,7,8,9,10,11,12,13,21,22,17,18,14,24,20,16,15,4,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s1;s16;s16;s2;;s17s20;s18s20;s19;s4s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28158.inp" -scrdir="/scratch/" chk=000291881.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291881 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 24 25 25 25 14 16 15 19 15 24 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 44 45 17 18 21 46 22 47 23 48 49 21 22 24 50 51 52 53 54 25 55 56 57 1.4662 1.3663 1.3781 1.462 1.2078 1.2161 1.5347 1.5345 1.1073 1.1072 1.5345 1.1073 1.1074 1.5347 1.1074 1.1076 1.5348 1.1075 1.1075 1.5331 1.1075 1.1074 1.5322 1.1078 1.1078 1.5326 1.1107 1.1083 1.5264 1.1094 1.1094 1.5032 1.1122 1.1117 1.1026 1.1026 1.4032 1.4141 1.3945 1.0842 1.3871 1.0874 1.5146 1.1052 1.1046 1.406 1.4082 1.4868 1.0967 1.0914 1.0962 1.1006 1.0973 1.504 1.1015 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 14 15 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 1 1 1 12 12 44 2 2 3 1 1 17 16 16 21 16 16 22 2 2 2 23 23 48 21 21 22 17 17 20 18 18 20 19 19 19 52 52 53 4 4 20 24 24 24 55 55 56 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 16 19 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 3 13 13 17 18 18 21 46 46 22 47 47 23 48 49 48 49 49 22 24 24 20 50 50 20 51 51 52 53 54 53 54 54 20 25 25 55 56 57 56 57 57 118.5503 118.2963 111.3558 109.872 109.8855 109.884 109.8943 105.7999 111.3596 109.8443 109.8322 109.9364 109.9334 105.7847 111.3838 109.8923 109.892 109.9145 109.8697 105.7347 111.3499 109.8771 109.8731 109.9184 109.9141 105.7573 111.1361 109.8067 109.865 110.0145 110.0375 105.8462 111.1105 109.7466 109.7428 110.0743 110.0733 105.964 111.2541 110.347 110.1958 109.575 109.8221 105.4876 110.9251 110.7534 110.7523 109.5793 109.5839 105.0834 110.9389 110.7295 110.981 108.429 110.3283 105.2602 102.5388 108.4618 108.4598 113.0214 113.022 110.834 121.9905 108.2017 129.8074 125.4946 112.8676 121.6378 118.2812 121.8161 119.9028 118.8006 119.285 121.9144 109.9252 100.8776 108.4919 113.2827 112.604 110.9434 119.3061 117.7151 122.9788 121.2279 119.9968 118.7753 120.7465 119.0846 120.1689 111.4766 111.1075 111.5901 107.42 107.806 107.225 121.1659 120.5917 118.2424 110.4906 111.9209 111.9204 107.0776 107.0788 108.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 16 16 16 14 14 19 19 15 15 15 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 42 42 43 43 1 1 18 18 1 1 17 17 16 16 46 46 16 16 47 47 2 2 2 48 48 48 49 49 49 22 22 24 24 21 21 24 24 21 21 22 22 4 4 4 20 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 14 14 14 16 16 15 15 19 19 19 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 12 44 45 17 18 3 13 23 48 49 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 1 44 45 1 44 45 1 44 45 2 3 2 3 2 3 21 46 21 46 22 47 22 47 20 50 20 50 20 51 20 51 52 53 54 52 53 54 52 53 54 17 50 17 50 18 51 18 51 4 25 4 25 55 56 57 55 56 57 -179.9764 -60.1999 60.2473 0.0089 -179.9953 2.098 -177.6953 77.2716 -162.8747 -46.2549 179.9776 57.9466 -58.0035 -58.0411 179.9279 63.9777 57.9742 -64.0568 179.993 179.9498 -57.9978 57.9541 57.9755 -179.972 -64.0202 -58.0519 64.0006 179.9525 179.9832 -57.9925 57.9671 -58.0391 63.9851 179.9448 58.023 -179.9528 -63.9931 -179.9193 -57.9646 58.0572 58.041 179.9958 -63.9824 -57.9108 64.044 -179.9342 179.9759 58.0037 -58.0555 57.9756 -63.9967 179.9441 -58.0317 179.996 63.9368 -179.7333 58.4192 -57.6764 58.4329 -63.4146 -179.5102 -57.8101 -179.6576 64.2468 179.9985 -58.0934 58.0852 -58.2201 63.688 179.8666 58.2224 -179.8695 -63.6908 -175.4884 -55.0425 61.4792 -53.1934 67.2525 -176.2257 62.2383 -177.3158 -60.7941 179.9001 63.3497 -63.5515 57.3086 -59.2418 173.857 -57.5065 -174.0569 59.0418 -148.4173 31.811 89.7815 -89.9902 -25.0093 155.219 179.9921 -0.0101 -0.0034 179.9944 -179.9954 0.0063 0.0006 -179.9977 0.0034 -179.9961 -179.9945 0.006 0.0023 -179.9997 -179.9995 -0.0015 171.6211 -68.5954 51.0172 59.6273 179.4108 -60.9767 -67.2905 52.4929 172.1055 -0.0006 179.9989 -179.9977 0.0018 -0.0023 179.9998 179.9947 -0.0033 0.0819 -179.9141 -179.9151 0.0889 -0.0297 119.2004 -119.2611 179.9663 -60.8036 60.7349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 13534 LenP2D= 41404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.15D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00282 0.00307 0.00307 0.00309 0.00324 0.00334 0.00340 0.00347 0.00396 0.00445 0.00703 0.00806 0.00818 0.00941 0.01669 0.01968 0.01985 0.02000 0.02048 0.02067 0.02085 0.02109 0.02118 0.02139 0.02155 0.03373 0.03416 0.03421 0.03428 0.03454 0.03478 0.03496 0.03585 0.03617 0.03739 0.04449 0.04771 0.04772 0.04776 0.04777 0.04787 0.04798 0.04820 0.04847 0.05091 0.05287 0.05363 0.05412 0.05623 0.05768 0.05801 0.07197 0.07435 0.08208 0.08285 0.08343 0.08360 0.08401 0.08412 0.08422 0.08430 0.09571 0.11108 0.11589 0.12108 0.12159 0.12208 0.12229 0.12259 0.12268 0.12276 0.12289 0.13184 0.13481 0.13779 0.15163 0.15923 0.15998 0.16001 0.16003 0.16012 0.16018 0.16066 0.16279 0.16382 0.20894 0.21686 0.21865 0.21904 0.21908 0.21909 0.21917 0.21930 0.21973 0.21997 0.22048 0.23031 0.23093 0.23346 0.24075 0.24584 0.24960 0.24999 0.25010 0.25432 0.26870 0.28965 0.28992 0.29003 0.29007 0.29041 0.29097 0.29148 0.29669 0.30570 0.30758 0.31745 0.31991 0.32348 0.32407 0.32413 0.32483 0.32591 0.32660 0.32763 0.32827 0.32834 0.32853 0.32865 0.32867 0.32874 0.32878 0.32879 0.32884 0.32889 0.32891 0.32899 0.33069 0.33146 0.33248 0.33394 0.33450 0.33603 0.33627 0.34012 0.34034 0.34062 0.34106 0.34204 0.34632 0.34761 0.35144 0.35848 0.37949 0.40772 0.42193 0.44600 0.45028 0.45645 0.47676 0.48768 0.53719 0.83670 0.99884 RFO step: Lambda=-2.08969231D-08. 1 2 0.00156692 0.00000063 0.00000018 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.79691 2.63655 2.64692 2.82826 2.36792 2.39824 2.92014 2.91999 2.09803 2.09796 2.91975 2.09803 2.09776 2.92000 2.09776 2.09734 2.92035 2.09726 2.09736 2.91806 2.09862 2.09817 2.92189 2.09799 2.09770 2.91497 2.09058 2.09364 2.89001 2.09158 2.09160 2.87284 2.09748 2.08834 2.09692 2.09690 2.68681 2.68327 2.65673 2.06674 2.65192 2.06752 2.89373 2.08213 2.08683 2.68512 2.69252 2.82839 2.07000 2.06935 2.09001 2.08428 2.08585 2.88674 2.07952 2.09000 2.09038 2.06560 2.03382 1.97605 1.90722 1.90691 1.90779 1.90731 1.85462 1.97702 1.90607 1.90662 1.90768 1.90798 1.85447 1.97778 1.90715 1.90812 1.90635 1.90634 1.85403 1.97498 1.90793 1.90826 1.90653 1.90702 1.85530 1.96989 1.90605 1.90596 1.90979 1.91353 1.85508 1.96679 1.90407 1.90495 1.91405 1.91402 1.85666 1.96021 1.92152 1.91362 1.90431 1.90871 1.85230 1.95463 1.91981 1.92006 1.90015 1.90063 1.86627 1.97258 1.91672 1.95000 1.87202 1.89752 1.84934 1.86887 1.90842 1.90812 1.93877 1.93995 1.89925 2.14893 1.92798 2.20624 2.17365 2.01399 2.09554 2.08213 2.11263 2.08843 2.09269 2.06749 2.12300 1.93423 1.80755 1.89400 1.95601 1.94225 1.92458 2.06570 2.07266 2.14483 2.11987 2.10829 2.05503 2.11044 2.07418 2.09857 1.91526 1.93371 1.93606 1.88698 1.88847 1.90210 2.11065 2.09898 2.07356 1.90111 1.94039 1.93859 1.90426 1.90322 1.87566 -3.13316 -1.03102 1.04664 -0.00215 3.13922 0.04005 -3.09340 1.49037 -2.69227 -0.64723 3.13880 1.00832 -1.01312 -1.01358 3.13912 1.11769 1.00884 -1.12164 3.14011 -3.13914 -1.00906 1.01328 1.01356 -3.13955 -1.11720 -1.00940 1.12067 -3.14016 -3.13733 -1.00837 1.01602 -1.00775 1.12121 -3.13759 1.01534 -3.13888 -1.11449 3.14067 -1.01417 1.00761 1.01015 3.13849 -1.12291 -1.01076 1.11759 3.13937 3.14157 1.01128 -1.01074 1.01182 -1.11846 -3.14048 -1.01109 -3.14137 1.11979 -3.12904 1.02836 -1.00323 1.02791 -1.09788 -3.12947 -1.00024 -3.12602 1.12557 -3.13381 -1.01831 1.03309 -1.00917 1.10633 -3.12545 1.02362 3.13911 -1.09267 -3.06203 -0.97248 1.07434 -0.92646 1.16308 -3.07328 1.09255 -3.10109 -1.05427 -3.13921 1.06127 -1.05621 1.01717 -1.06553 3.10017 -1.01176 -3.09446 1.07124 -2.77105 0.37903 1.39709 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-0.00019 -0.00022 -0.00018 -0.00016 -0.00019 -0.00023 -0.00021 -0.00024 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00082 -0.00069 -0.00070 -0.00084 -0.00071 -0.00072 -0.00072 -0.00059 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00020 0.00006 0.00019 -0.00041 -0.00048 -0.00048 -0.00054 -0.00061 -0.00061 2.79693 2.63658 2.64705 2.82811 2.36784 2.39826 2.92014 2.91999 2.09803 2.09795 2.91975 2.09802 2.09776 2.91999 2.09776 2.09735 2.92036 2.09724 2.09736 2.91807 2.09862 2.09816 2.92193 2.09797 2.09770 2.91498 2.09059 2.09363 2.89000 2.09157 2.09159 2.87276 2.09748 2.08834 2.09692 2.09689 2.68680 2.68325 2.65672 2.06672 2.65193 2.06751 2.89380 2.08213 2.08684 2.68513 2.69251 2.82830 2.07000 2.06935 2.09001 2.08425 2.08586 2.88673 2.07951 2.09001 2.09037 2.06560 2.03385 1.97604 1.90725 1.90688 1.90783 1.90728 1.85461 1.97702 1.90604 1.90664 1.90764 1.90802 1.85447 1.97778 1.90711 1.90816 1.90632 1.90636 1.85403 1.97496 1.90791 1.90829 1.90650 1.90705 1.85530 1.96989 1.90607 1.90594 1.90981 1.91351 1.85508 1.96678 1.90407 1.90497 1.91400 1.91404 1.85668 1.96022 1.92152 1.91362 1.90432 1.90868 1.85231 1.95460 1.91980 1.92003 1.90015 1.90069 1.86628 1.97258 1.91668 1.95000 1.87206 1.89755 1.84930 1.86888 1.90841 1.90810 1.93876 1.93996 1.89927 2.14886 1.92795 2.20634 2.17366 2.01396 2.09557 2.08211 2.11266 2.08842 2.09268 2.06752 2.12299 1.93432 1.80756 1.89405 1.95591 1.94221 1.92457 2.06568 2.07269 2.14481 2.11989 2.10832 2.05498 2.11044 2.07416 2.09858 1.91527 1.93374 1.93599 1.88706 1.88841 1.90212 2.11066 2.09892 2.07361 1.90107 1.94036 1.93868 1.90425 1.90325 1.87563 -3.13327 -1.03115 1.04651 -0.00212 3.13922 0.04000 -3.09340 1.49028 -2.69242 -0.64735 3.13843 1.00803 -1.01341 -1.01388 3.13890 1.11747 1.00853 -1.12187 3.13988 -3.13866 -1.00865 1.01369 1.01397 -3.13920 -1.11686 -1.00899 1.12103 -3.13981 -3.13698 -1.00807 1.01631 -1.00747 1.12144 -3.13736 1.01563 -3.13865 -1.11426 3.14052 -1.01428 1.00750 1.01007 3.13845 -1.12295 -1.01084 1.11755 3.13933 3.14125 1.01103 -1.01102 1.01156 -1.11866 -3.14071 -1.01135 -3.14157 1.11956 -3.12880 1.02858 -1.00302 1.02811 -1.09769 -3.12930 -1.00004 -3.12584 1.12574 -3.13381 -1.01834 1.03305 -1.00921 1.10626 -3.12553 1.02358 3.13906 -1.09274 -3.06198 -0.97240 1.07434 -0.92640 1.16317 -3.07327 1.09261 -3.10100 -1.05425 -3.13943 1.06108 -1.05643 1.01699 -1.06569 3.09999 -1.01199 -3.09467 1.07101 -2.77110 0.37901 1.39706 -1.73602 -0.59540 2.55471 3.14056 -0.00106 -0.00076 3.14081 -3.14057 0.00047 0.00078 -3.14137 0.00011 3.14149 -3.14146 -0.00008 -0.00014 3.14145 -3.14116 0.00043 3.05951 -1.14112 0.97387 1.04974 3.13229 -1.03590 -1.11431 0.96824 3.08324 0.00051 -3.14087 -3.14116 0.00064 -0.00050 3.14110 3.14118 -0.00041 -0.00012 -3.14098 3.14138 0.00053 0.01144 2.11029 -2.08513 -3.13089 -1.03203 1.05573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000006 0.005938 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.797150e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 24 25 25 25 14 16 15 19 15 24 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 44 45 17 18 21 46 22 47 23 48 49 21 22 24 50 51 52 53 54 25 55 56 57 1.4801 1.3952 1.4007 1.4966 1.2531 1.2691 1.5453 1.5452 1.1102 1.1102 1.5451 1.1102 1.1101 1.5452 1.1101 1.1099 1.5454 1.1098 1.1099 1.5442 1.1105 1.1103 1.5462 1.1102 1.1101 1.5425 1.1063 1.1079 1.5293 1.1068 1.1068 1.5202 1.1099 1.1051 1.1096 1.1096 1.4218 1.4199 1.4059 1.0937 1.4033 1.0941 1.5313 1.1018 1.1043 1.4209 1.4248 1.4967 1.0954 1.0951 1.106 1.103 1.1038 1.5276 1.1004 1.106 1.1062 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 14 15 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 1 1 1 12 12 44 2 2 3 1 1 17 16 16 21 16 16 22 2 2 2 23 23 48 21 21 22 17 17 20 18 18 20 19 19 19 52 52 53 4 4 20 24 24 24 55 55 56 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 16 19 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 3 13 13 17 18 18 21 46 46 22 47 47 23 48 49 48 49 49 22 24 24 20 50 50 20 51 51 52 53 54 53 54 54 20 25 25 55 56 57 56 57 57 118.3502 116.5295 113.2194 109.2756 109.2579 109.3085 109.2808 106.2621 113.2749 109.2095 109.2412 109.3018 109.3192 106.2535 113.3183 109.2718 109.327 109.2256 109.225 106.2282 113.1577 109.3161 109.3352 109.2362 109.2643 106.301 112.8664 109.2084 109.2032 109.423 109.6371 106.2882 112.6889 109.0949 109.1458 109.6668 109.6655 106.3789 112.312 110.095 109.6424 109.1088 109.3608 106.1289 111.9921 109.9971 110.0113 108.8705 108.8983 106.9291 113.0204 109.8202 111.7268 107.2587 108.7197 105.9595 107.0786 109.3445 109.3274 111.0833 111.1507 108.8191 123.1244 110.4653 126.4084 124.5409 115.3932 120.0658 119.2972 121.0448 119.658 119.9025 118.4585 121.639 110.8232 103.5649 108.5181 112.0711 111.283 110.2705 118.3557 118.7548 122.8895 121.4596 120.7959 117.7444 120.9192 118.8417 120.2392 109.7361 110.7936 110.9283 108.1161 108.2015 108.9826 120.9311 120.2629 118.806 108.9258 111.1763 111.0728 109.1062 109.0463 107.4674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 16 16 16 14 14 19 19 15 15 15 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 42 42 43 43 1 1 18 18 1 1 17 17 16 16 46 46 16 16 47 47 2 2 2 48 48 48 49 49 49 22 22 24 24 21 21 24 24 21 21 22 22 4 4 4 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 14 14 14 16 16 15 15 19 19 19 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 12 44 45 17 18 3 13 23 48 49 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 1 44 45 1 44 45 1 44 45 2 3 2 3 2 3 21 46 21 46 22 47 22 47 20 50 20 50 20 51 20 51 52 53 54 52 53 54 52 53 54 17 50 17 50 18 51 18 51 4 25 4 25 55 56 57 55 56 -179.5168 -59.0729 59.9679 -0.123 179.8643 2.2944 -177.2386 85.3917 -154.256 -37.0835 179.8398 57.7723 -58.0474 -58.0741 179.8584 64.0387 57.802 -64.2654 179.9148 -179.8593 -57.815 58.0569 58.0729 -179.8828 -64.0108 -57.8344 64.2099 -179.9181 -179.7558 -57.7752 58.2136 -57.7399 64.2408 -179.7705 58.1749 -179.8444 -63.8557 179.9472 -58.1076 57.7319 57.8771 179.8224 -64.3381 -57.9122 64.033 179.8725 179.9985 57.9422 -57.9109 57.9731 -64.0832 -179.9363 -57.9312 -179.9875 64.1594 -179.281 58.9207 -57.481 58.8946 -62.9036 -179.3054 -57.3097 -179.1079 64.4903 -179.5541 -58.345 59.1917 -57.8211 63.388 -179.0753 58.6489 179.858 -62.6053 -175.4412 -55.7188 61.5552 -53.0825 66.6398 -176.0861 62.5985 -177.6791 -60.4051 -179.8637 60.8064 -60.5161 58.2794 -61.0505 177.6269 -57.9698 -177.2997 61.3778 -158.7693 21.7166 80.0471 -99.467 -34.1125 146.3734 179.943 -0.0583 -0.0438 179.9549 -179.9425 0.025 0.0454 -179.9871 0.0061 179.9939 -179.9926 -0.0048 -0.0092 179.9907 -179.9756 0.0243 175.3437 -65.3419 55.839 60.1935 179.5079 -59.3112 -63.8042 55.5102 176.6911 0.0293 -179.9588 -179.9752 0.0367 -0.0278 179.9723 179.9769 -0.023 -0.0106 -179.9759 179.9847 0.0194 0.6789 120.9383 -119.4419 -179.3555 -59.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,25,19,5,6,7,8,9,10,11,12,13,21,22,17,18,14,24,20,16,15,4,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s1;s16;s16;s2;;s17s20;s18s20;s19;s4s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7246434 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-0.04352 -0.01123 -0.19941 0.04440 -0.27020 0.07300 -0.10774 0.07967 0.02115 -0.01256 0.00006 -0.00072 0.05965 -0.08115 -0.00173 0.00011 -0.01305 -0.03618 -0.00295 0.01197 0.02348 0.02533 0.00560 -0.00405 0.01754 -0.11426 -0.00434 -0.01606 -0.04320 -0.00293 0.00232 -0.00025 0.00579 -0.01537 -0.00004 -0.00005 -0.01011 0.00566 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 4.1281 -3.1082 0.6111 5.2034 -180.1990 -158.2533 -151.2259 11.9340 -12.0239 -0.5327 -16.9730 4.9728 12.0002 11.9340 -12.0239 -0.5327 669.9832 6.5949 13.3192 -44.5680 -390.6295 100.2740 8.2583 5.8319 8.0629 -14.6953 -49428.2735 -772.9606 -360.3794 2396.0448 -1806.8695 182.5040 80.0441 -86.9497 76.5048 -9432.7668 -8531.8737 -184.7200 77.5350 -71.9140 63.1961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,25,19,5,6,7,8,9,10,11,12,13,21,22,17,18,14,24,20,16,15,4,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s1;s16;s16;s2;;s17s20;s18s20;s19;s4s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5394973 0.0246991 0.0244142 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= 255 257 259 260 260 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 13350 LenP2D= 40819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.52D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 253 255 255 256 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.25777515835 -1118.32672724286 -0.068952084508 -1118.68119107466 -0.354463831795 -1117.40571152118 1.275479553476 -1118.72079025497 -1.315078733796 -1118.85476004608 -0.133969791108 -1118.85694977259 -0.002189726511 -1118.85713231855 -0.000182545957 -1118.85718756061 -0.000055242054 -1118.85719385432 -0.000006293714 -1118.85755719950 -0.000363345183 -1118.85755894897 -0.000001749468 -1118.85755791165 0.000001037321 -1118.85755958328 -0.000001671630 -1118.85755960699 -0.000000023710 -1118.85755960779 -0.000000000801 -1118.85755960780 -0.000000000009 -1118.85755960785 -0.000000000045 -1118.85755961 18 1.114315615669e+03 -6.307964061611e+03 2.224670328155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 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. 1.62411463e+00 -1.22284284e+00 2.40424925e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 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 1 1 1 1 1 0.008863030 -0.003763164 0.001562962 -0.001166957 -0.021023338 -0.004282041 0.000268081 0.069294073 0.008465088 -0.021823275 0.069095047 -0.028761452 -0.000006225 0.005866087 -0.002501963 -0.000028778 -0.005801395 0.002537419 0.000165310 -0.005420886 0.002423079 -0.000118469 0.005450847 -0.002313795 0.000840232 0.005013466 -0.002685269 0.000383145 -0.004047001 0.001779121 -0.000674422 0.001622205 0.004219149 0.001523650 0.004721734 -0.002024842 -0.007383093 -0.003597178 0.000246531 -0.000131493 -0.014677025 0.006162288 -0.002931102 -0.058281246 -0.005290777 -0.004445322 -0.012078015 0.004980717 0.000431473 0.003637320 -0.001495874 -0.000852285 0.001392827 -0.000575198 0.004474787 -0.003868730 -0.008100900 -0.005687878 0.003979098 -0.001641204 -0.000557860 0.010370612 -0.004311774 -0.007257165 -0.008370208 0.003478787 0.003660368 0.005765063 0.008171152 0.017779364 -0.053757352 0.022364922 -0.015570476 -0.006648367 0.002825235 0.000007246 0.000833621 0.001794370 -0.000007973 -0.000682137 -0.001846897 -0.000034702 -0.000864939 -0.001775190 -0.000031853 0.000572770 0.001806098 0.000038751 -0.000927231 -0.001662999 0.000113096 0.000306127 0.001686582 -0.000123565 -0.000387579 -0.001784220 -0.000110417 0.000984464 0.001559131 0.000131883 0.000837939 0.001846254 -0.000244937 -0.000853924 -0.001724417 0.000387872 -0.000638219 -0.001455008 0.000379231 0.000531817 0.001432699 -0.000077129 -0.002535246 -0.000199520 -0.000162016 -0.001410617 -0.000342043 -0.000844632 0.003132600 -0.001873863 -0.000864560 0.003505757 -0.000869415 -0.000706482 0.002708997 -0.000829820 0.002322439 0.005306400 0.001535863 0.003246901 0.003204202 -0.003390152 0.003264951 0.004632513 0.000088809 0.004836602 0.003995268 -0.001637366 0.002750001 -0.002910117 0.001202113 0.005213260 0.005403599 0.000175154 0.003104462 0.000914335 0.000003083 -0.001585687 -0.001475866 0.000615849 -0.001754130 -0.001461306 0.000622333 0.005768099 0.001268695 -0.002189605 -0.001254812 0.002034574 -0.000627339 0.000295736 -0.005558521 0.000404768 0.001031921 0.003053968 -0.001287937 0.002556486 -0.005707524 -0.001897579 0.002599318 -0.002688893 0.005388904 0.069294073 0.011015757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.87499586289 -1118.87502792487 -0.000032061980 -1118.87502776432 0.000000160547 -1118.87502806195 -0.000000297624 -1118.87502812685 -0.000000064900 -1118.87502813452 -0.000000007677 -1118.87502813498 -0.000000000458 -1118.87502813501 -0.000000000031 -1118.87502813499 0.000000000022 -1118.87502813 9 1.113164336356e+03 -6.252826424640e+03 2.197777081983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 402653184 MDV= 402450515 LenX= 402450515 LenY= 402351478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801632 -18.800906 -18.757427 -18.742135 -10.025269 -9.981782 -9.977719 -9.961617 -9.954754 -9.920108 -9.915725 -9.914905 -9.914254 -9.912718 -9.911442 -9.903789 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0.143734 0.143817 0.148474 0.151095 0.154121 0.157770 0.160664 0.163710 0.166260 0.169221 0.171943 0.177070 0.178139 0.180137 0.182548 0.186605 0.189070 0.190142 0.193565 0.194971 0.197537 0.201258 0.209153 0.210635 0.217165 0.221646 0.227448 0.229562 0.232277 0.238834 0.242118 0.247800 0.251050 0.254355 0.258336 0.261761 0.262605 0.269233 0.274699 0.276928 0.282027 0.287505 0.288614 0.297175 0.299517 0.302880 0.303494 0.305882 0.309259 0.311962 0.320876 0.322793 0.327528 0.334389 0.338174 0.341520 0.347388 0.352363 0.362539 0.367272 0.368888 0.372371 0.377863 0.382119 0.392650 0.394356 0.396372 0.403443 0.410093 0.414438 0.429266 0.431309 0.434671 0.441871 0.443106 0.451152 0.454603 0.457493 0.466392 0.472956 0.481119 0.484604 0.492307 0.497217 0.505400 0.508540 0.509703 0.510730 0.523437 0.537475 0.544223 0.549201 0.561631 0.578545 0.594341 0.614615 0.633186 0.640596 0.655426 0.660423 0.680375 0.714023 0.735851 0.750040 0.753427 0.761573 0.802946 0.810441 0.818846 0.827211 0.830510 0.844153 0.861721 0.867112 0.873364 0.888362 0.892081 0.899598 0.906488 0.918396 0.921996 0.927334 0.945439 0.948153 0.956869 0.965791 0.975476 0.980017 0.995378 0.999488 1.011628 1.015958 1.021806 1.025475 1.041474 1.059068 1.060349 1.073905 1.078763 1.085901 1.094548 1.101386 1.111068 1.115121 1.118995 1.123804 1.140034 1.149718 1.154879 1.163231 1.167386 1.169565 1.174671 1.184271 1.196336 1.200317 1.252915 1.256085 1.271717 1.320136 1.331075 1.346250 1.368329 1.412818 1.462470 1.488156 1.555852 1.664951 1.665765 1.723692 1.793188 22.279677 22.406844 22.484980 22.487475 22.493648 22.529035 22.560856 22.562847 22.569227 22.591756 22.612600 22.615176 22.621875 22.649760 22.662489 22.669472 22.676886 22.684505 22.688573 22.720558 22.773200 41.509473 41.545411 41.550318 41.554993 29.115886 29.115891 29.117111 29.117398 15.957298 15.957030 15.956839 15.958642 15.959735 15.954670 15.954366 15.953983 15.954095 15.954120 15.955842 15.956892 15.958236 15.958086 15.958067 15.956935 15.954725 15.958093 15.958086 15.958146 15.957949 2.485479 2.533258 2.615341 2.814370 1.550884 1.359756 1.394741 1.461888 1.548489 1.549845 1.570088 1.519222 1.535650 1.535312 1.559289 1.566189 1.507277 1.605832 1.560599 1.287381 1.304927 1.178395 1.267552 1.686820 1.748615 0.923143 1.304710 1.319570 1.025826 1.086589 1.572025 1.428988 1.255746 1.214810 1.036709 1.565544 1.126701 1.271716 1.290644 1.247779 1.134696 1.490878 1.351287 1.286371 1.530164 1.204202 1.263635 1.255025 1.339445 1.552835 1.499694 1.527247 1.400876 1.471738 1.343530 1.216349 1.234386 1.838241 1.155628 1.945225 1.174973 1.063261 1.210239 1.466841 1.645646 2.332557 1.141027 2.409768 1.774348 2.346235 1.858052 1.389109 2.261416 1.838019 2.031874 2.176927 1.041701 1.096633 1.134347 0.961469 1.182699 1.166069 1.072682 1.131268 1.725789 1.161653 1.163814 1.098861 1.197296 1.191949 1.230144 1.241055 1.612826 1.364830 1.238228 1.112556 1.060531 1.278476 1.212140 1.448608 1.340304 1.236860 1.314414 1.269428 1.118933 1.297716 1.184886 1.309293 1.219403 1.095241 1.147194 1.258414 1.237841 1.300102 1.622130 1.748111 1.559731 1.541237 1.498911 1.455418 1.587268 1.603632 1.575660 1.440198 1.687614 1.157317 1.331815 1.342449 1.651663 1.157497 1.720014 1.383544 1.630203 1.695405 1.155736 1.440013 1.141879 1.234378 1.041495 1.695332 1.523421 1.840130 1.395972 1.683747 1.320085 1.715745 1.579607 1.458419 1.508915 1.951596 1.711240 1.568301 2.035764 1.656264 1.804688 1.842607 2.066067 1.982649 1.619728 1.537828 2.178662 2.174933 1.585308 1.969678 2.419471 2.167873 2.084433 1.817978 1.536525 2.262587 2.539203 1.670570 2.174171 1.951039 1.724388 2.535628 2.440933 2.668105 2.573047 1.965236 2.551506 2.641007 2.290408 1.257529 1.188785 1.938847 2.130371 2.450700 3.342136 2.353437 2.041269 2.238253 2.224438 2.220243 2.261342 2.547298 2.324017 2.179131 2.677347 2.775627 2.672739 2.586269 2.754962 2.821713 2.825081 2.675316 2.830416 2.765418 2.634864 2.803527 2.940679 2.896062 2.811745 2.844403 2.802567 3.087618 3.081303 2.942012 2.413290 3.084463 3.063894 3.047476 2.761173 3.004711 3.057286 2.523905 2.964820 3.065318 2.619671 2.602059 2.587393 2.760595 2.574381 2.669428 2.840964 2.648107 2.631357 2.614591 2.741280 2.678629 2.694104 2.615064 2.572593 2.640921 2.588572 2.629856 2.819746 2.820152 2.721475 2.683475 2.707922 2.762908 2.863991 2.734094 2.809518 2.775854 2.825189 2.908559 2.903957 2.858724 5.037213 5.126347 5.283470 5.342576 57.411144 57.406586 57.410859 57.409048 57.412111 57.413319 57.410505 57.409297 57.405386 57.411270 57.380572 57.392659 57.405131 57.395403 57.386250 57.381714 57.374536 57.376693 57.371768 57.399130 57.382143 105.849750 105.841733 105.844848 105.841982 1.113164336356D+03 PT6299.300S 2018-04-10T17:00:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13230 0.85934 0.94481 0.89836 0.98577 1.18607 1.27713 0.15190 0.36682 0.44108 1.13236 0.85930 0.94977 0.87987 1.00317 1.20441 1.23280 0.16219 0.38667 0.44676 1.13244 0.85923 0.97293 0.83081 1.28940 1.08417 1.04304 0.42671 0.19978 0.37275 1.13244 0.85924 0.97214 0.84357 1.33268 1.08998 0.98339 0.42308 0.23754 0.32942 1.17429 0.81420 0.72379 0.61278 0.86698 0.88487 0.90994 0.05058 0.15185 0.20528 1.17429 0.81420 0.72357 0.61378 0.86663 0.88499 0.91020 0.05016 0.15154 0.20489 1.17429 0.81420 0.72361 0.61425 0.86548 0.88543 0.91090 0.04844 0.14952 0.20642 1.17429 0.81420 0.72385 0.61460 0.86493 0.88509 0.91161 0.04646 0.14960 0.20548 1.17428 0.81421 0.72369 0.61358 0.86719 0.88603 0.90971 0.04554 0.14898 0.19352 1.17427 0.81423 0.72263 0.61491 0.86580 0.88752 0.91202 0.05842 0.14795 0.19328 1.17427 0.81425 0.72288 0.61745 0.85242 0.89461 0.91845 0.04880 0.13378 0.21457 1.17426 0.81416 0.72386 0.62386 0.85754 0.88898 0.92489 0.05458 0.14307 0.20028 1.17422 0.81416 0.72440 0.64934 0.86479 0.90285 0.92702 0.07976 0.16187 0.22175 1.17442 0.81407 0.74843 0.63343 0.78383 0.85698 0.94757 0.05683 0.12204 0.20436 1.17458 0.81387 0.80650 0.23079 0.87185 0.86531 0.73190 0.03976 0.07490 0.15579 1.17444 0.81397 0.78307 0.27290 0.79461 0.93633 0.81792 -0.07154 -0.04620 0.14716 1.17426 0.81410 0.74484 0.52873 0.94220 0.89785 0.82373 0.06324 0.12711 0.25626 1.17431 0.81405 0.74777 0.54794 0.92270 0.91275 0.81038 0.05844 0.19005 0.23419 1.17441 0.81421 0.75224 0.58839 0.71503 0.94903 0.92625 0.05855 0.16982 0.11385 1.17430 0.81391 0.75172 0.44480 0.90817 0.90174 0.82492 -0.05702 -0.21034 0.15881 1.17439 0.81393 0.75307 0.57345 0.92478 0.92766 0.75930 0.06451 0.16592 0.20153 1.17437 0.81397 0.75363 0.55187 0.94199 0.90917 0.77286 0.06883 0.10842 0.22165 1.17420 0.81439 0.72809 0.66862 0.91874 0.93842 0.87801 0.20181 0.22806 0.13653 1.17455 0.81383 0.79452 0.29283 0.93849 0.85251 0.70848 0.06624 0.07897 0.15167 1.17416 0.81424 0.72702 0.71109 0.91302 0.92034 0.92240 0.22614 0.20558 0.20447 0.51529 0.28513 0.51531 0.28535 0.51521 0.28503 0.51514 0.28466 0.51500 0.28489 0.51477 0.28343 0.51494 0.28347 0.51492 0.28330 0.51497 0.28915 0.51528 0.28748 0.51470 0.28680 0.51467 0.28663 0.51036 0.26229 0.51353 0.27753 0.51079 0.26982 0.51080 0.26969 0.50556 0.25956 0.50603 0.24683 0.51715 0.26411 0.51713 0.26399 0.51993 0.22103 0.51449 0.22679 0.51553 0.26597 0.51175 0.26405 0.50942 0.21619 0.51939 0.23427 0.51114 0.26724 0.50907 0.23409 0.51089 0.26139 0.50650 0.23514 0.50881 0.25263 0.50881 0.25256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O 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 H H H H H -0.243566 -0.257308 -0.211262 -0.203465 -0.394572 -0.394236 -0.392538 -0.390097 -0.376733 -0.391029 -0.391461 -0.405493 -0.520169 -0.341964 0.234752 0.377324 -0.372307 -0.412584 -0.261791 0.288996 -0.358559 -0.316760 -0.686875 0.127915 -0.818458 0.199584 0.199340 0.199767 0.200205 0.200112 0.201801 0.201590 0.201785 0.195882 0.197246 0.198500 0.198690 0.227350 0.208936 0.219392 0.219510 0.234881 0.247141 0.218746 0.218880 0.259042 0.258712 0.218495 0.224197 0.274391 0.246344 0.221615 0.256836 0.227723 0.258362 0.238556 0.238630 0.00000 -9.98178 -9.97772 -9.96162 -9.95475 -9.92011 -9.91572 -9.91491 -9.91425 -9.91272 -9.91144 -9.90379 -9.90224 -9.89544 -9.89467 -9.89410 -9.89400 -9.89282 -9.89226 -9.89087 -9.89029 -1.00153 -0.97800 -0.93604 -0.92521 -0.78615 -0.74296 -0.73493 -0.71799 -0.70338 -0.69528 -0.68949 -0.67547 -0.65768 -0.64131 -0.60944 -0.58495 -0.56465 -0.55940 -0.54411 -0.52998 -0.51832 -0.51659 -0.50026 -0.49054 -0.48075 -0.44848 -0.44669 -0.43665 -0.43653 -0.42486 -0.41633 -0.41380 -0.40789 -0.40454 -0.39168 -0.39013 -0.38922 -0.38558 -0.38238 -0.37137 -0.36998 -0.36406 -0.36016 -0.35401 -0.35333 -0.34719 -0.33911 -0.33562 -0.32957 -0.32622 -0.32196 -0.31886 -0.31192 -0.31100 -0.31010 -0.30178 -0.29443 -0.29116 -0.28948 -0.28583 -0.28374 -0.28124 -0.27749 -0.27674 -0.26563 -0.25312 -0.23845 -0.22477 -0.20400 -0.19313 -0.08419 -0.04672 -0.04230 0.00340 0.04227 0.05512 0.07153 0.07751 0.08135 0.08154 0.08702 0.09445 0.09992 0.10372 0.10650 0.10664 0.10917 0.12264 0.12846 0.13013 0.13494 0.13776 0.14110 0.14373 0.14382 0.14847 0.15110 0.15412 0.15777 0.16066 0.16371 0.16626 0.16922 0.17194 0.17707 0.17814 0.18014 0.18255 0.18661 0.18907 0.19014 0.19357 0.19497 0.19754 0.20126 0.20915 0.21064 0.21717 0.22165 0.22745 0.22956 0.23228 0.23883 0.24212 0.24780 0.25105 0.25435 0.25834 0.26176 0.26260 0.26923 0.27470 0.27693 0.28203 0.28750 0.28861 0.29718 0.29952 0.30288 0.30349 0.30588 0.30926 0.31196 0.32088 0.32279 0.32753 0.33439 0.33817 0.34152 0.34739 0.35236 0.36254 0.36727 0.36889 0.37237 0.37786 0.38212 0.39265 0.39436 0.39637 0.40344 0.41009 0.41444 0.42927 0.43131 0.43467 0.44187 0.44311 0.45115 0.45460 0.45749 0.46639 0.47296 0.48112 0.48460 0.49231 0.49722 0.50540 0.50854 0.50970 0.51073 0.52344 0.53748 0.54422 0.54920 0.56163 0.57854 0.59434 0.61462 0.63319 0.64060 0.65543 0.66042 0.68038 0.71402 0.73585 0.75004 0.75343 0.76157 0.80295 0.81044 0.81885 0.82721 0.83051 0.84415 0.86172 0.86711 0.87336 0.88836 0.89208 0.89960 0.90649 0.91840 0.92200 0.92733 0.94544 0.94815 0.95687 0.96579 0.97548 0.98002 0.99538 0.99949 1.01163 1.01596 1.02181 1.02548 1.04147 1.05907 1.06035 1.07391 1.07876 1.08590 1.09455 1.10139 1.11107 1.11512 1.11900 1.12380 1.14003 1.14972 1.15488 1.16323 1.16739 1.16956 1.17467 1.18427 1.19634 1.20032 1.25292 1.25609 1.27172 1.32014 1.33107 1.34625 1.36833 1.41282 1.46247 1.48816 1.55585 1.66495 1.66577 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1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13234 0.85934 0.94554 0.90730 0.96672 1.18544 1.27621 0.16285 0.37736 0.44400 1.13243 0.85926 0.95278 0.89779 0.98030 1.18474 1.24383 0.16325 0.38787 0.46506 1.13253 0.85916 0.97596 0.85539 1.30101 1.05192 1.02473 0.44823 0.21149 0.38399 1.13254 0.85916 0.97564 0.86790 1.33696 1.05209 0.97428 0.44680 0.25095 0.34184 1.17431 0.81421 0.72340 0.61981 0.85875 0.88324 0.90973 0.04940 0.15193 0.19963 1.17431 0.81421 0.72319 0.62086 0.85856 0.88338 0.91006 0.04940 0.15173 0.19866 1.17431 0.81421 0.72324 0.62099 0.85738 0.88400 0.91087 0.04749 0.15038 0.20197 1.17431 0.81421 0.72349 0.62123 0.85622 0.88402 0.91195 0.04572 0.14955 0.20086 1.17430 0.81422 0.72303 0.62139 0.85973 0.88415 0.90891 0.04619 0.14906 0.18860 1.17430 0.81424 0.72250 0.62241 0.85619 0.88531 0.91232 0.05801 0.14816 0.18203 1.17428 0.81426 0.72330 0.61930 0.84293 0.89461 0.92224 0.04684 0.12970 0.21239 1.17427 0.81418 0.72366 0.62567 0.85005 0.89175 0.92743 0.04945 0.14435 0.20667 1.17424 0.81416 0.72537 0.65053 0.85567 0.90295 0.92753 0.07711 0.16469 0.22023 1.17443 0.81411 0.74564 0.63310 0.77496 0.85957 0.94398 0.04943 0.13147 0.19399 1.17469 0.81391 0.80678 0.26233 0.85440 0.85330 0.71087 0.04392 0.06279 0.17470 1.17449 0.81401 0.78088 0.30260 0.78979 0.91970 0.81297 -0.07590 -0.03484 0.15055 1.17431 0.81411 0.74531 0.54212 0.93802 0.88760 0.81569 0.07022 0.10974 0.25237 1.17433 0.81408 0.74742 0.55627 0.91030 0.91236 0.80930 0.04493 0.18825 0.23614 1.17444 0.81421 0.75073 0.60431 0.71667 0.93188 0.92478 0.06596 0.16257 0.11724 1.17435 0.81395 0.75086 0.46220 0.90039 0.89337 0.81900 -0.07212 -0.19951 0.15745 1.17441 0.81395 0.75366 0.58123 0.91535 0.92502 0.75837 0.05806 0.17309 0.20401 1.17440 0.81400 0.75336 0.56617 0.93453 0.90025 0.77056 0.08410 0.09942 0.22115 1.17423 0.81441 0.72803 0.67365 0.91316 0.93185 0.87255 0.19800 0.22379 0.13525 1.17466 0.81386 0.79262 0.34324 0.92636 0.83104 0.69274 0.06886 0.07479 0.16240 1.17420 0.81426 0.72597 0.71843 0.90243 0.91599 0.91782 0.21232 0.20739 0.20355 0.51380 0.29150 0.51382 0.29208 0.51370 0.29177 0.51373 0.29081 0.51361 0.29085 0.51361 0.28883 0.51366 0.28958 0.51363 0.28920 0.51362 0.29553 0.51389 0.29366 0.51338 0.29360 0.51343 0.29262 0.51144 0.26203 0.51304 0.27910 0.51169 0.27136 0.51166 0.27094 0.50599 0.25554 0.50832 0.24516 0.51437 0.27334 0.51436 0.27296 0.51609 0.23014 0.51157 0.23534 0.51617 0.26148 0.51031 0.25644 0.50921 0.21485 0.51718 0.24022 0.50714 0.27592 0.50852 0.24247 0.50872 0.26485 0.50607 0.23488 0.50531 0.25954 0.50506 0.25907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O 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 H H H H H -0.257092 -0.267311 -0.244414 -0.238161 -0.384409 -0.384355 -0.384839 -0.381554 -0.369590 -0.375468 -0.379847 -0.407466 -0.512491 -0.320685 0.242311 0.365726 -0.349488 -0.393382 -0.262803 0.300069 -0.357148 -0.317932 -0.664920 0.119426 -0.792367 0.194704 0.194101 0.194524 0.195455 0.195534 0.197552 0.196763 0.197168 0.190854 0.192445 0.193026 0.193952 0.226532 0.207864 0.216954 0.217391 0.238463 0.246515 0.212283 0.212677 0.253761 0.253087 0.222350 0.233257 0.275938 0.242597 0.216939 0.249010 0.226431 0.259050 0.235146 0.235865 0.00000 1.71952857e+00 -1.34118523e+00 3.84354732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3706 -3.4090 0.9769 5.6283 -172.2146 -161.3780 -152.2109 15.0460 -11.0823 1.4181 -10.2801 0.5565 9.7236 15.0460 -11.0823 1.4181 737.0323 0.6591 17.0297 -27.8181 -406.7038 136.9656 14.4209 4.4030 12.4152 -11.9605 -48811.5990 -854.6574 -377.3824 2893.4652 -1724.2093 231.7482 103.4685 -45.0893 93.9264 -9946.3356 -8884.5905 -200.6545 226.4827 -62.9286 74.7962 0 -1118.8750281 5.45E-9 1.347E-5 -7.6430144,0.4137424,7.229272,11.1863563,-8.239405,1.054317 C01 [X(C21H32O4)] 1.7195286 -1.3411852 0.3843547 @ 0.000013780 0.000000835 -0.000006028 0.000051448 -0.000002023 -0.000005663 0.000006701 -0.000067452 0.000003447 -0.000011842 0.000021748 -0.000007204 0.000000177 -0.000002554 -0.000002335 -0.000000338 0.000001756 -0.000001872 0.000002049 -0.000001829 -0.000000422 -0.000001111 -0.000005121 -0.000000190 -0.000004003 -0.000000931 -0.000002376 0.000011782 0.000012011 -0.000005123 -0.000008191 -0.000000889 0.000005374 -0.000014936 -0.000009072 -0.000000622 0.000035526 0.000005561 -0.000016950 -0.000002336 0.000001857 -0.000000043 -0.000053289 0.000076221 0.000000410 -0.000024924 0.000011244 0.000001151 0.000007030 0.000000003 -0.000000742 0.000015657 -0.000010958 0.000001360 -0.000047965 -0.000029397 -0.000010109 -0.000033239 0.000022309 -0.000000358 0.000018799 0.000000576 0.000003186 -0.000005384 0.000006348 -0.000004180 0.000014476 0.000014367 0.000005066 0.000037108 -0.000042832 -0.000002956 0.000005455 0.000021148 0.000015364 -0.000000787 -0.000002508 0.000000014 -0.000000387 0.000002392 0.000001426 -0.000000739 -0.000000340 0.000002163 0.000001553 0.000001057 0.000001882 -0.000001080 -0.000000793 0.000002238 0.000002165 0.000001780 0.000002194 -0.000000437 0.000003460 0.000000752 0.000000015 -0.000001939 -0.000000729 -0.000000399 -0.000002527 0.000000818 -0.000000475 0.000001840 0.000000456 -0.000003253 -0.000002313 0.000002536 -0.000001026 -0.000000867 0.000002223 0.000001544 0.000001588 0.000001426 0.000001697 -0.000002204 0.000001544 0.000001010 0.000002626 -0.000000312 0.000005489 -0.000000627 -0.000001884 -0.000007584 -0.000008267 0.000002198 -0.000002192 -0.000002472 0.000005853 0.000000840 -0.000000416 -0.000000935 -0.000000503 -0.000001865 0.000001525 -0.000001193 0.000001449 0.000001677 -0.000003419 0.000003194 -0.000003627 0.000002992 0.000003275 0.000005391 0.000002567 0.000002372 0.000006358 -0.000005685 0.000002179 0.000001062 -0.000000744 0.000000111 -0.000000570 0.000004954 -0.000008889 0.000008823 0.000001811 -0.000004515 -0.000001468 -0.000002626 -0.000004390 -0.000000789 0.000002757 0.000003605 -0.000000579 -0.000004624 -0.000000305 -0.000005044 -0.000004671 -0.000008619 -0.000004806 316.2222999999998 AuxInfo=1/0/N:23,25,19,5,6,7,8,9,10,11,12,13,21,22,17,18,14,24,20,16,15,4,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s1;s16;s16;s2;;s17s20;s18s20;s19;s4s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291881 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:23,25,19,5,6,7,8,9,10,11,12,13,21,22,17,18,14,24,20,16,15,4,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s1;s16;s16;s2;;s17s20;s18s20;s19;s4s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29057.inp" -scrdir="/scratch/" chk=000291881-Freq.chk nprocshared=4 mem=3GB #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 000291881 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000031 0.098494 0.022837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.946316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.0099601597 314 728 314 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C21H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,25,19,5,6,7,8,9,10,11,12,13,21,22,17,18,14,24,20,16,15,4,3,2,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:57OOO1O1CCCCCCCCCCC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s1s12;s2s3s13;s1;s16;s16;s2;;s17s20;s18s20;s19;s4s20;s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5394971 0.0246991 0.0244142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 13350 LenP2D= 40819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.52D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 250 253 255 255 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.28792233960 -1118.27563994159 0.012282398010 -1118.64382797793 -0.368188036340 -1118.56407016425 0.079757813674 -1118.82379611308 -0.259725948822 -1118.87195605454 -0.048159941459 -1118.87380078030 -0.001844725766 -1118.87465273866 -0.000851958353 -1118.87469830206 -0.000045563400 -1118.87470456778 -0.000006265727 -1118.87499943103 -0.000294863252 -1118.87500089655 -0.000001465520 -1118.87500024552 0.000000651030 -1118.87500159978 -0.000001354259 -1118.87500166795 -0.000000068167 -1118.87500167126 -0.000000003314 -1118.87500167131 -0.000000000051 -1118.87500167134 -0.000000000030 -1118.87500167 18 1.113164362426e+03 -6.252826135379e+03 2.197776811122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 402653184 MDV= 402449987 LenX= 402449987 LenY= 402350950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652296 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= 470000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 5.60D+02 1.76D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.37D+02 3.43D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 6.18D-01 6.57D-02. 170 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.44D-04 1.24D-03. 86 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.66D-08 1.60D-05. 5 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.21D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 9.23D-16 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 776 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.649 -12.316 218.822 -0.505 -0.593 155.754 527.065 -53.333 455.706 -3.333 4.513 265.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5722.300S 2018-04-10T17:24:36.000+02:00 -18.80164 -18.80091 -18.75742 -18.74214 -10.02527 -9.98179 -9.97773 -9.96161 -9.95475 -9.92012 -9.91574 -9.91492 -9.91426 -9.91273 -9.91144 -9.90379 -9.90223 -9.89544 -9.89466 -9.89410 -9.89400 -9.89282 -9.89225 -9.89087 -9.89029 -1.00153 -0.97801 -0.93604 -0.92521 -0.78616 -0.74296 -0.73493 -0.71799 -0.70338 -0.69528 -0.68949 -0.67547 -0.65768 -0.64131 -0.60944 -0.58495 -0.56466 -0.55941 -0.54411 -0.52998 -0.51832 -0.51659 -0.50027 -0.49054 -0.48075 -0.44848 -0.44669 -0.43665 -0.43653 -0.42486 -0.41633 -0.41379 -0.40789 -0.40454 -0.39169 -0.39013 -0.38922 -0.38558 -0.38238 -0.37137 -0.36998 -0.36406 -0.36017 -0.35401 -0.35333 -0.34720 -0.33911 -0.33561 -0.32957 -0.32622 -0.32196 -0.31886 -0.31192 -0.31100 -0.31010 -0.30178 -0.29443 -0.29116 -0.28948 -0.28583 -0.28374 -0.28124 -0.27749 -0.27674 -0.26563 -0.25312 -0.23846 -0.22477 -0.20400 -0.19313 -0.08420 -0.04673 -0.04230 0.00339 0.04227 0.05512 0.07152 0.07751 0.08135 0.08154 0.08701 0.09445 0.09992 0.10372 0.10650 0.10664 0.10916 0.12263 0.12846 0.13013 0.13493 0.13775 0.14110 0.14373 0.14382 0.14847 0.15109 0.15411 0.15777 0.16066 0.16370 0.16626 0.16922 0.17194 0.17707 0.17813 0.18014 0.18255 0.18660 0.18907 0.19015 0.19356 0.19495 0.19754 0.20126 0.20915 0.21063 0.21717 0.22164 0.22744 0.22956 0.23228 0.23884 0.24211 0.24779 0.25101 0.25436 0.25833 0.26176 0.26258 0.26922 0.27470 0.27693 0.28203 0.28748 0.28861 0.29717 0.29952 0.30289 0.30349 0.30588 0.30926 0.31196 0.32087 0.32276 0.32752 0.33438 0.33817 0.34150 0.34738 0.35236 0.36251 0.36727 0.36889 0.37237 0.37785 0.38211 0.39263 0.39434 0.39638 0.40343 0.41007 0.41444 0.42927 0.43132 0.43467 0.44185 0.44309 0.45116 0.45459 0.45749 0.46635 0.47295 0.48111 0.48459 0.49230 0.49721 0.50541 0.50854 0.50971 0.51074 0.52344 0.53747 0.54424 0.54920 0.56164 0.57854 0.59434 0.61461 0.63319 0.64057 0.65543 0.66045 0.68038 0.71401 0.73584 0.75002 0.75342 0.76156 0.80293 0.81042 0.81884 0.82721 0.83050 0.84414 0.86172 0.86710 0.87336 0.88836 0.89208 0.89959 0.90648 0.91838 0.92199 0.92733 0.94544 0.94816 0.95685 0.96579 0.97548 0.98002 0.99537 0.99949 1.01163 1.01596 1.02181 1.02548 1.04144 1.05907 1.06035 1.07391 1.07876 1.08590 1.09455 1.10138 1.11107 1.11512 1.11900 1.12380 1.14002 1.14966 1.15488 1.16323 1.16738 1.16956 1.17467 1.18426 1.19633 1.20032 1.25290 1.25607 1.27171 1.32013 1.33105 1.34625 1.36831 1.41282 1.46246 1.48815 1.55586 1.66496 1.66577 1.72370 1.79319 22.27967 22.40685 22.48498 22.48748 22.49364 22.52904 22.56085 22.56284 22.56922 22.59176 22.61260 22.61517 22.62188 22.64976 22.66248 22.66947 22.67689 22.68451 22.68857 22.72054 22.77319 41.50947 41.54541 41.55032 41.55499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O 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 H H H H H -0.257066 -0.267343 -0.244440 -0.238149 -0.384416 -0.384382 -0.384863 -0.381548 -0.369601 -0.375488 -0.379803 -0.407468 -0.512538 -0.320588 0.242358 0.365563 -0.349486 -0.393404 -0.262771 0.300113 -0.357050 -0.317990 -0.664871 0.119390 -0.792384 0.194705 0.194111 0.194530 0.195470 0.195541 0.197566 0.196772 0.197166 0.190857 0.192454 0.193029 0.193965 0.226521 0.207857 0.216957 0.217385 0.238469 0.246532 0.212264 0.212666 0.253790 0.253099 0.222353 0.233235 0.275919 0.242613 0.216926 0.248992 0.226410 0.259055 0.235152 0.235864 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 O O O O C C C C C C C C C C C C C C C C C C C C C -0.257066 -0.267343 -0.244440 -0.238149 0.004400 0.005618 0.008243 0.012389 0.013710 0.011505 0.054575 0.026875 -0.027537 0.104342 0.242358 0.365563 -0.095696 -0.140305 0.192817 0.300113 -0.081131 -0.075377 0.027458 0.119390 -0.062312 0.00000 1.72758015e+00 -1.38187734e+00 -9.50213748e-02 3.87648752e+02 -1.23159198e+01 2.18822393e+02 -5.05096015e-01 -5.92749630e-01 1.55754151e+02 -1.3371 -0.0019 0.0012 0.0019 3.4062 8.8713 12.4884 16.7922 17.4858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5684 12.7964 17.4626 21.6877 35.2215 40.2800 53.4740 63.0316 67.1824 75.2974 84.9502 90.8749 95.6467 107.0598 118.4091 123.9269 136.6887 146.3451 147.9704 150.1861 157.7427 163.4692 188.3893 213.3432 230.8501 251.0127 284.7392 300.5002 325.2983 338.9989 373.5862 404.4084 415.4708 420.2081 457.9151 477.4108 493.2952 497.5039 520.2383 564.9280 565.8915 590.2870 628.2697 661.5459 687.0230 723.6961 726.1713 737.1791 737.4658 761.5792 784.8108 798.4196 804.4511 816.5069 826.6827 839.3241 850.2983 891.8199 904.1938 945.4705 957.8385 962.8198 965.0950 986.5669 990.4264 993.4077 998.3447 1012.9701 1020.5923 1025.2376 1038.7050 1043.3075 1072.0898 1074.5221 1075.5407 1081.3815 1085.7292 1094.8664 1100.7500 1110.1905 1120.2575 1139.9372 1149.1487 1156.7595 1173.6457 1195.5648 1206.5781 1224.7696 1233.0203 1239.9900 1254.2394 1268.8954 1278.5039 1279.3641 1279.8933 1280.6339 1288.7813 1292.3441 1298.9740 1300.9107 1302.6468 1303.8616 1325.5691 1345.6746 1355.0580 1357.5824 1360.0987 1364.5582 1365.5585 1373.1288 1384.0094 1390.7038 1429.8189 1442.3671 1448.4619 1457.7481 1461.6769 1462.4280 1463.8190 1464.2625 1465.3096 1467.8177 1470.5589 1476.0701 1481.9930 1485.0754 1487.4649 1490.6972 1500.2004 1561.6252 1589.3761 1622.2710 1641.1933 2950.6464 2951.8489 2952.6681 2953.9261 2956.2275 2961.5635 2967.1854 2978.0335 2984.2899 2985.4242 2989.8806 2991.9433 2992.0952 2995.1388 2997.2447 3009.3422 3012.9441 3026.2747 3028.4913 3038.8146 3044.0181 3064.3949 3066.0120 3068.8178 3086.7032 3091.8627 3117.9883 3124.0968 3142.9386 3146.9382 3167.2794 3170.6580 4.1182 4.8301 5.0000 4.3131 4.0471 3.8767 2.2613 3.1415 3.5403 3.5061 2.0257 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1.1053 1.1007 1.0970 1.0974 1.1031 1.1059 1.0991 1.0881 1.0881 1.0952 1.0964 0.0003 0.0005 0.0009 0.0012 0.0030 0.0037 0.0038 0.0074 0.0094 0.0117 0.0086 0.0182 0.0212 0.0239 0.0188 0.0276 0.0336 0.0252 0.0424 0.0142 0.0311 0.0367 0.0639 0.0480 0.1044 0.1019 0.2855 0.1519 0.2612 0.2922 0.2893 0.3692 0.3027 0.3854 0.4653 0.4483 0.4364 0.5016 0.5953 0.5824 0.8528 0.4743 1.6326 1.0390 1.4274 0.3274 0.3368 0.9525 0.3835 0.3981 0.7581 0.4574 2.4712 0.6481 0.5062 0.6391 0.5617 1.7171 0.6168 1.1538 4.1900 0.7314 0.6819 0.7725 2.7811 2.7866 1.6784 1.8149 0.7029 1.1255 2.6701 2.2673 1.6531 1.8609 1.8118 1.4770 1.6661 1.5634 1.2581 2.6302 0.9688 1.8563 1.0827 1.3176 1.0017 1.3554 1.0918 1.2429 2.7814 1.2079 1.2023 1.2433 1.1760 1.0770 2.9507 0.9983 1.0476 1.1148 1.1982 1.1368 1.1765 1.3856 1.4433 1.4947 1.4907 1.8565 1.7093 1.8994 1.8101 2.2443 1.8697 1.4059 5.3010 1.3304 1.3647 1.3662 1.3501 1.3526 1.3256 1.3195 1.3510 1.3651 1.3970 1.4271 1.4498 1.3659 1.4656 1.4840 2.8316 9.9201 10.6627 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