Gaussian 09 GINC-KIMIK2111 CBGUSER 000131509 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.2911999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,24,25,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(14,15)(19,20)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:55SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14216.inp" -scrdir="/scratch/" chk=000131509.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131509 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 23 23 24 24 24 25 25 25 21 23 10 47 22 5 22 23 24 25 8 13 14 15 9 16 17 18 10 11 10 12 19 26 19 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 20 21 46 22 48 49 50 51 52 53 54 55 1.726 1.8135 1.3641 0.9737 1.2236 1.3808 1.3844 1.4411 1.4611 1.4611 1.5377 1.5455 1.544 1.5441 1.4933 1.5595 1.5597 1.5641 1.3727 1.3739 1.3949 1.3948 1.3947 1.0821 1.395 1.0849 1.0933 1.0964 1.0966 1.0967 1.0971 1.0931 1.0968 1.0969 1.0985 1.0964 1.0953 1.0971 1.0959 1.0958 1.0964 1.0939 1.0961 1.098 1.4546 1.3489 1.0881 1.4877 1.0925 1.0926 1.0964 1.0958 1.0963 1.0958 1.0965 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 10 5 5 22 4 4 24 8 8 8 13 13 14 9 9 9 16 16 17 6 6 10 7 7 10 2 2 8 8 8 19 9 9 19 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 7 7 7 43 43 44 11 11 12 19 19 21 1 1 20 3 3 4 1 1 1 4 4 48 5 5 5 50 50 51 5 5 5 53 53 54 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 47 22 23 23 24 25 25 13 14 15 14 15 15 16 17 18 17 18 18 10 11 11 10 12 12 8 9 9 19 26 26 19 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 12 20 20 21 46 46 20 22 22 4 21 21 4 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 93.1615 106.3794 120.3738 120.3754 119.2507 110.0312 110.0226 110.7933 113.8619 109.6691 109.6547 107.1634 107.1693 109.1973 111.1923 111.2023 115.346 107.6126 105.5042 105.4845 119.1845 117.606 123.2095 120.7716 119.2224 120.006 121.5994 119.999 118.4016 118.3831 125.5178 116.0989 119.9975 122.3218 117.6585 113.2923 110.6743 111.0966 107.2413 106.6368 107.6224 111.0497 110.5444 113.9945 107.1337 107.5949 106.1753 112.807 112.7416 109.867 110.164 105.535 105.2002 111.4662 112.7164 111.1003 108.7949 107.2421 105.1889 111.3425 111.3087 110.925 108.0164 107.2846 107.7867 113.7829 111.6409 110.5583 109.85 104.0388 106.4655 120.0023 120.0102 119.9875 126.3365 114.0502 119.6132 124.7736 112.6243 122.602 127.5374 123.7006 108.762 106.2002 108.6594 108.8335 111.2144 111.1085 110.6681 110.955 113.6697 109.614 108.5563 106.4072 107.3238 113.6315 110.9052 109.6838 108.4776 107.397 106.4387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 47 47 22 22 23 23 5 5 23 23 5 5 5 22 22 22 4 4 4 25 25 25 4 4 4 24 24 24 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 16 16 17 17 18 18 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 26 26 9 9 27 27 11 11 12 12 19 19 46 46 1 1 20 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 10 10 5 5 5 5 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 22 4 48 49 8 9 24 25 24 25 3 21 3 21 1 48 49 1 48 49 50 51 52 50 51 52 53 54 55 53 54 55 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 12 10 12 10 12 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 2 9 2 9 19 26 19 26 2 8 2 8 19 27 19 27 12 20 12 20 11 20 11 20 21 46 21 46 1 22 1 22 3 4 3 4 -179.6936 0.2853 -0.3214 -120.0463 119.3704 112.1949 -67.8026 -119.9963 117.658 59.9927 -62.3529 -0.0832 179.8792 179.9276 -0.11 -179.6828 -61.6379 62.1203 0.3064 118.3513 -117.8905 53.9354 -68.7444 171.1658 175.8242 53.1444 -66.9454 68.1397 -54.3704 -171.6526 -53.7542 -176.2643 66.4536 -59.9454 120.0549 60.1067 -119.893 -179.9947 0.0056 65.8829 -54.6054 -174.1044 -55.5716 -176.0598 64.4411 -172.6767 66.8351 -52.664 51.6077 170.3807 -70.1174 175.665 -65.5621 53.9399 -68.5698 50.2031 169.7051 63.2316 -62.3405 -179.3247 -60.8205 173.6074 56.6232 -176.582 57.8459 -59.1383 -150.0103 29.9978 90.0893 -89.9026 -29.9514 150.0567 52.8375 -69.8415 172.384 174.8469 52.1679 -65.6066 -72.8967 164.4243 46.6498 -60.3961 179.0174 59.0051 177.6008 57.0142 -62.998 65.331 -55.2555 -175.2677 80.5317 -44.502 -162.827 -156.3404 78.6259 -39.6991 -42.5943 -167.628 74.047 -0.0047 179.9928 179.9949 -0.0076 -179.9945 -0.1809 0.0058 179.8195 0.0134 -179.9842 -179.9948 0.0077 179.9856 1.7409 -0.0064 -178.251 -0.0042 179.9791 -179.8353 0.148 0.0046 -179.9787 178.3299 -1.6534 88.9137 -91.1753 -91.103 88.8079 -0.0229 -179.9997 -179.9293 0.0939 179.8054 -0.1588 -0.2153 179.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 330 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 55 55 55 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= 114140 LenC2= 18953 LenP2D= 56741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.76D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00114 0.00206 0.00229 0.00248 0.00369 0.00418 0.00454 0.00519 0.00839 0.00875 0.01033 0.01092 0.01341 0.01406 0.01493 0.01658 0.01795 0.01858 0.01927 0.02041 0.02133 0.02167 0.02295 0.02364 0.02426 0.02806 0.03010 0.03541 0.04256 0.04789 0.05046 0.05196 0.05248 0.05273 0.05414 0.05433 0.05490 0.05526 0.05610 0.05621 0.05653 0.05685 0.05752 0.05782 0.05909 0.05996 0.06054 0.06495 0.07021 0.07086 0.07607 0.07722 0.07731 0.11018 0.11102 0.14240 0.14530 0.15142 0.15547 0.15604 0.15642 0.15797 0.15957 0.15973 0.15982 0.15993 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16004 0.16009 0.16015 0.16049 0.16055 0.16064 0.16087 0.16106 0.16169 0.16226 0.16347 0.16485 0.16627 0.17825 0.19022 0.20501 0.20640 0.22200 0.23168 0.23650 0.24017 0.24083 0.24701 0.24897 0.25038 0.25241 0.25821 0.26222 0.26767 0.26889 0.27632 0.28123 0.28245 0.28552 0.30382 0.31620 0.32473 0.33437 0.33830 0.33871 0.33931 0.33981 0.34003 0.34016 0.34034 0.34050 0.34056 0.34070 0.34074 0.34080 0.34084 0.34101 0.34113 0.34115 0.34130 0.34146 0.34180 0.34208 0.34242 0.34376 0.34474 0.34489 0.34527 0.34858 0.35022 0.35125 0.35388 0.36525 0.36771 0.37304 0.38704 0.39692 0.42365 0.43441 0.44471 0.45748 0.46816 0.47196 0.48504 0.49561 0.51637 0.52801 0.53240 0.60072 0.62681 0.92324 RFO step: Lambda=-1.76957972D-08. 1 2 0.00069090 0.00000032 0.00000030 0.00000010 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 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 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-0.00001 -0.00007 3.46082 3.59426 2.66928 1.86461 2.38270 2.66898 2.66509 2.77800 2.78761 2.78991 2.93280 2.94756 2.94847 2.93496 2.94161 2.93723 2.95667 2.95638 2.70587 2.66533 2.70981 2.66339 2.68893 2.06182 2.68694 2.06624 2.08032 2.09008 2.09139 2.09020 2.09135 2.07997 2.08967 2.08981 2.08876 2.08771 2.08783 2.08896 2.09067 2.08953 2.08743 2.09040 2.08762 2.08956 2.75968 2.58813 2.08138 2.82835 2.08542 2.08696 2.08243 2.11088 2.08644 2.11035 2.08237 2.08626 1.59408 1.92787 2.09257 2.10377 2.08606 1.99351 1.99615 2.03059 1.92015 1.92132 1.95377 1.92054 1.87398 1.87300 1.95022 1.93537 1.93452 1.84956 1.85055 1.94045 2.12863 2.11118 2.04337 2.13537 2.10904 2.03877 2.02417 2.11584 2.14317 2.14066 2.06153 2.08094 2.14589 2.08529 2.05199 1.94380 1.92990 1.91367 1.89586 1.89364 1.88564 1.93025 1.91338 1.94389 1.88549 1.89573 1.89377 1.95697 1.95721 1.89823 1.89368 1.87718 1.87727 1.95203 1.95350 1.90471 1.89431 1.87849 1.87788 2.00426 1.91703 1.91915 1.87044 1.85859 1.89033 2.00262 1.91872 1.91705 1.85916 1.87302 1.88929 2.05432 2.17992 2.04893 2.30572 2.02223 1.95520 2.23094 1.95324 2.09898 2.17220 2.17606 1.93493 1.85396 1.88492 1.88786 1.95192 1.95353 1.92777 1.90363 1.99550 1.88975 1.90201 1.88694 1.88320 1.99456 1.90281 1.88996 1.90342 1.88450 1.88574 -3.09190 0.04239 -0.05893 -2.15547 2.04105 3.12504 -0.01862 -2.00788 1.87446 1.17657 -1.22428 0.00080 -3.13849 3.09997 -0.03932 -3.11587 -1.06339 1.11042 0.06842 2.12089 -1.98848 0.84131 -1.29275 2.89077 -3.05618 1.09294 -1.00673 1.28607 -0.84855 -2.89624 -1.09849 3.05007 1.00238 -1.07566 2.06567 1.04373 -2.09812 3.12540 -0.01645 1.04695 -1.06277 -3.14017 -1.07290 3.10056 1.02316 -3.10604 1.06742 -1.00998 1.05217 3.12942 -1.05768 -3.11186 -1.03461 1.06148 -1.07811 0.99915 3.09523 1.07125 -1.06432 -3.13826 -1.03786 3.10976 1.03582 -3.10203 1.04559 -1.02835 -3.13375 0.00607 1.09020 -2.05317 -1.07383 2.06599 1.05832 -1.07173 3.13481 -3.11494 1.03819 -1.03845 -1.05120 3.10194 1.02529 -1.05849 3.11550 1.03686 3.10519 0.99600 -1.08264 1.10215 -1.00704 -3.08568 1.04152 -1.05313 -3.13025 -3.12203 1.06651 -1.01061 -1.11961 3.06893 0.99181 0.01520 -3.12429 -3.12614 0.01755 3.13655 0.00643 -0.00529 -3.13541 -0.01218 3.12721 3.13112 -0.01268 3.13846 0.00227 -0.00481 -3.14100 -0.01085 3.13423 3.11914 -0.01896 0.01620 -3.12862 -3.13070 0.00766 -0.08102 3.07009 3.06405 -0.06802 -0.00474 -3.13849 3.12760 -0.00614 3.13154 -0.01237 -0.01674 3.12255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.003738 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.494045e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 23 23 24 24 24 25 25 25 21 23 10 47 22 5 22 23 24 25 8 13 14 15 9 16 17 18 10 11 10 12 19 26 19 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 20 21 46 22 48 49 50 51 52 53 54 55 1.8314 1.902 1.4125 0.9867 1.2609 1.4123 1.4103 1.4701 1.4752 1.4763 1.552 1.5598 1.5603 1.5531 1.5566 1.5543 1.5646 1.5644 1.4319 1.4104 1.434 1.4094 1.4229 1.0911 1.4219 1.0934 1.1009 1.106 1.1067 1.1061 1.1067 1.1007 1.1058 1.1059 1.1053 1.1048 1.1048 1.1054 1.1064 1.1057 1.1046 1.1062 1.1047 1.1057 1.4603 1.3696 1.1014 1.4967 1.1036 1.1044 1.102 1.117 1.1041 1.1168 1.1019 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 10 5 5 22 4 4 24 8 8 8 13 13 14 9 9 9 16 16 17 6 6 10 7 7 10 2 2 8 8 8 19 9 9 19 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 7 7 7 40 40 41 7 7 7 43 43 44 11 11 12 19 19 21 1 1 20 3 3 4 1 1 1 4 4 48 5 5 5 50 50 51 5 5 5 53 53 54 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 47 22 23 23 24 25 25 13 14 15 14 15 15 16 17 18 17 18 18 10 11 11 10 12 12 8 9 9 19 26 26 19 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 12 20 20 21 46 46 20 22 22 4 21 21 4 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 91.3337 110.464 119.8952 120.539 119.5205 114.221 114.3729 116.3428 110.0201 110.0799 111.9431 110.0414 107.3698 107.3135 111.7388 110.8935 110.8364 105.9683 106.0342 111.1762 121.9602 120.9626 117.0772 122.3478 120.8388 116.8133 115.9765 121.2306 122.7928 122.6508 118.1186 119.2275 122.9509 119.4787 117.5697 111.3747 110.5749 109.6449 108.6228 108.4975 108.0388 110.5933 109.6292 111.3797 108.0303 108.6178 108.5028 112.1274 112.139 108.7605 108.4999 107.5525 107.5606 111.8429 111.9273 109.132 108.5358 107.6276 107.5965 114.8432 109.8327 109.9643 107.1533 106.4938 108.311 114.7303 109.9344 109.8415 106.5217 107.3269 108.2477 117.7038 124.8991 117.3968 132.1073 115.8676 112.0233 127.8239 111.9131 120.2617 124.4563 124.6802 110.8633 106.2241 108.0016 108.1658 111.8351 111.9283 110.452 109.0696 114.3323 108.2726 108.9787 108.116 107.8992 114.2807 109.0235 108.2877 109.0564 107.9735 108.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 47 47 22 22 23 23 5 5 23 23 5 5 5 22 22 22 4 4 4 25 25 25 4 4 4 24 24 24 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 16 16 17 17 18 18 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 8 8 26 26 9 9 27 27 11 11 12 12 19 19 46 46 1 1 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 21 23 23 23 10 10 5 5 5 5 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 20 22 4 48 49 8 9 24 25 24 25 3 21 3 21 1 48 49 1 48 49 50 51 52 50 51 52 53 54 55 53 54 55 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 12 10 12 10 12 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 2 9 2 9 19 26 19 26 2 8 2 8 19 27 19 27 12 20 12 20 11 20 11 20 21 46 21 46 1 22 1 22 3 4 3 -177.1507 2.4347 -3.3873 -123.5103 116.9317 178.9975 -1.1254 -115.0316 107.4079 67.4267 -70.1339 0.0418 -179.8294 177.6087 -2.2625 -178.5151 -60.913 63.6346 3.934 121.5361 -113.9163 48.215 -74.0587 165.6414 -175.0913 62.635 -57.6649 73.7001 -48.6039 -165.9279 -62.9289 174.7671 57.4432 -61.6281 118.3621 59.8074 -120.2024 179.0742 -0.9356 59.993 -60.8845 -179.91 -61.4655 177.657 58.6315 -177.9544 61.168 -57.8574 60.2956 179.312 -60.5915 -178.2816 -59.2651 60.8313 -61.7574 57.259 177.3555 61.3945 -60.9648 -179.7937 -59.4522 178.1885 59.3596 -177.7218 59.9189 -58.9101 -179.552 0.3394 62.4641 -117.6444 -61.5228 118.3687 60.6156 -61.4272 179.5874 -178.4911 59.4662 -59.5193 -60.2502 177.7071 58.7216 -60.7497 178.4211 59.3198 177.8116 56.9824 -62.1189 63.043 -57.7862 -176.8875 59.6083 -60.3978 -179.4083 -178.9444 61.0495 -57.9611 -64.2168 175.7771 56.7665 0.8793 -178.9957 -179.1113 1.0138 179.707 0.3595 -0.3023 -179.6499 -0.7118 179.1567 179.3926 -0.7389 179.8348 0.1355 -0.2679 -179.9672 -0.627 179.5794 178.7136 -1.08 0.9284 -179.2622 -179.3669 0.4425 -4.6205 175.9193 175.5852 -3.8749 -0.2715 -179.8262 179.2045 -0.3502 179.421 -0.7082 -0.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.04775 0.07719 -0.03889 0.03070 0.07747 -0.04475 -0.06415 -0.00162 0.04273 0.03612 0.05011 -0.04696 -0.01827 -0.01551 -0.05032 -0.01892 -0.05338 -0.15654 0.01535 0.00975 0.01133 -0.00066 0.00001 -0.00056 -0.00609 -0.00140 0.00150 -0.00411 0.00059 -0.00443 -0.00569 0.00276 0.01668 0.03454 -0.00659 0.00115 -0.01063 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 1 -1.2193 -0.6587 -3.0132 3.3166 -132.1586 -151.6332 -166.9641 -4.1885 29.1975 0.2215 18.0934 -1.3812 -16.7121 -4.1885 29.1975 0.2215 -122.6096 -5.0384 26.1453 0.4870 -13.0107 -73.3944 20.5225 -0.3124 16.9315 -2.0116 -10969.3217 -3435.4673 -1122.3936 -78.9917 559.8376 -0.1504 -1.8483 -24.8227 6.0063 -2524.8036 -2414.5763 -778.6354 4.9254 -49.8063 -1.6455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:13,14,15,16,17,18,24,25,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(14,15)(19,20)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:55SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3322691 0.0953562 0.0780340 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= 301 302 303 304 304 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 114140 LenC2= 18540 LenP2D= 55392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.42D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1435.88187974208 -1435.50756593343 0.374313808653 -1436.15539130409 -0.647825370662 -1436.45176200146 -0.296370697371 -1436.53152041445 -0.079758412992 -1436.56497210135 -0.033451686892 -1436.56688644348 -0.001914342136 -1436.56761136350 -0.000724920019 -1436.56765383207 -0.000042468570 -1436.56779951598 -0.000145683903 -1436.56779981410 -0.000000298126 -1436.56780057336 -0.000000759260 -1436.56780085816 -0.000000284799 -1436.56780101074 -0.000000152584 -1436.56780101804 -0.000000007292 -1436.56780101823 -0.000000000196 -1436.56780101837 -0.000000000136 -1436.56780101833 0.000000000043 -1436.56780102 18 1.432289886178e+03 -8.246704689436e+03 2.936715058422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 2818572288 MDV= 1531910524 LenX= 1531910524 LenY= 1531808959 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.79718314e-01 -2.59146878e-01 -1.18548627e+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 16 8 8 7 7 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 0.035090264 0.001000180 -0.047083984 0.031487756 0.018067576 -0.008574518 -0.017293395 -0.001026563 0.046917268 0.013260058 -0.000607698 0.007013935 -0.020150982 -0.000153469 -0.001095469 0.003400979 0.007874486 -0.003869102 0.020642758 -0.038959192 -0.008743289 0.025244856 0.061656185 -0.005355404 0.001189648 -0.017168862 -0.004569531 -0.033827049 -0.019380443 0.010095196 -0.022900698 -0.014197315 0.005909598 -0.004986587 0.001772852 0.005635063 0.000098564 -0.004175464 0.009002507 -0.002852975 0.005074613 -0.009039647 0.007035938 0.011667150 -0.004824371 0.001306366 -0.001465942 0.001937756 -0.008084954 0.003143725 0.001848781 -0.001585639 -0.005959237 -0.005222293 -0.003890346 -0.004046863 -0.004879929 -0.006905325 -0.000963476 0.013536543 0.002954888 -0.000193372 0.033347291 0.020344998 0.000445752 -0.024990823 -0.011602817 0.000493754 -0.009920759 -0.012192759 -0.016342959 0.008693816 -0.012036358 0.015755894 0.009751813 0.002886624 0.006650366 -0.000989745 -0.000281835 -0.005665769 -0.001575017 0.002725232 -0.005085776 -0.003860878 -0.001794652 0.000553155 0.007548597 -0.000096665 0.006460076 -0.001921504 -0.005222105 -0.000984162 -0.004165553 0.000798946 0.007655968 0.000294027 0.002282349 -0.006913182 0.003246481 -0.003283778 -0.002418628 0.004509941 -0.005391864 -0.002476453 -0.001526487 0.005425153 0.003955416 -0.001573431 -0.003510685 0.002707797 -0.003597183 -0.005652725 0.000903619 0.004507967 0.005721232 -0.002793047 -0.001175421 0.005949086 0.004927631 0.002910567 0.003089847 -0.004830415 -0.002740227 -0.004230190 -0.000391002 0.004947524 0.002253250 0.004411571 -0.000830075 0.001165996 0.005144301 -0.002801901 -0.003932971 -0.008623488 0.000673958 -0.010988161 -0.000269999 0.006746870 0.016190675 -0.006207880 0.004705887 -0.002725064 -0.004287110 -0.006030414 -0.002691597 0.004597233 -0.005920410 0.003958405 -0.001626586 0.002333459 -0.000220853 0.000327277 -0.012703806 -0.004938610 0.001629657 0.001891331 -0.000130045 0.000825634 -0.012682568 0.003841737 0.001369115 0.002584112 -0.004943921 -0.001856630 0.001673451 0.061656185 0.011947778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1436.63243062222 -1436.63244259403 -0.000011971812 -1436.63244255740 0.000000036632 -1436.63244264683 -0.000000089426 -1436.63244265309 -0.000000006268 -1436.63244265604 -0.000000002949 -1436.63244265648 -0.000000000437 -1436.63244265661 -0.000000000135 -1436.63244265663 -0.000000000013 -1436.63244266 9 1.430246127940e+03 -8.124716953747e+03 2.876933384891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 2818572288 MDV= 1531910524 LenX= 1531910524 LenY= 1531808959 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -88.102658 -18.790453 -18.727725 -14.058876 -14.035565 -9.998922 -9.971219 -9.964120 -9.935946 -9.934764 -9.925153 -9.924528 -9.914399 -9.911759 -9.908984 -9.908254 -9.905674 -9.899333 -9.897611 -9.896482 -9.896241 -9.890335 -9.873125 -9.865747 -9.865484 -7.703736 -5.726590 -5.722528 -5.712792 -0.970583 -0.955799 -0.908828 -0.806174 -0.783793 -0.753442 -0.738163 -0.720690 -0.692155 -0.667130 -0.661459 -0.655643 -0.630612 -0.625408 -0.620947 -0.603745 -0.602755 -0.599660 -0.566438 -0.551541 -0.525103 -0.505221 -0.493218 -0.474324 -0.470593 -0.460645 -0.448602 -0.441517 -0.423424 -0.410745 -0.409599 -0.404150 -0.403261 -0.399048 -0.389067 -0.386776 -0.378442 -0.371229 -0.368645 -0.364298 -0.357166 -0.352834 -0.350163 -0.348786 -0.345169 -0.344173 -0.339803 -0.336805 -0.329471 -0.326598 -0.321647 -0.319007 -0.311076 -0.308573 -0.307531 -0.302669 -0.296497 -0.295603 -0.289395 -0.278386 -0.269856 -0.262202 -0.259807 -0.215616 -0.215300 -0.212975 -0.201025 -0.183927 -0.170252 -0.074316 -0.030271 -0.023506 -0.005008 0.015761 0.032550 0.052416 0.074872 0.077959 0.085133 0.091371 0.097368 0.098396 0.099403 0.101462 0.104378 0.108586 0.115381 0.118928 0.121443 0.123228 0.131803 0.133164 0.140247 0.142518 0.147548 0.148331 0.155007 0.156697 0.160648 0.164609 0.164994 0.171325 0.171995 0.172486 0.176545 0.181617 0.182328 0.185574 0.189545 0.197204 0.198339 0.204693 0.207626 0.217039 0.217570 0.221066 0.221891 0.225748 0.226059 0.243391 0.249602 0.251388 0.253355 0.256613 0.259545 0.260031 0.267861 0.274342 0.276030 0.281440 0.289673 0.292000 0.295528 0.298758 0.301876 0.307158 0.307246 0.321633 0.325236 0.331671 0.333134 0.341539 0.343049 0.345159 0.348812 0.350225 0.361862 0.365237 0.369485 0.372926 0.374838 0.380531 0.390295 0.394012 0.394242 0.398765 0.403229 0.408388 0.413072 0.418833 0.424190 0.433498 0.439951 0.450920 0.455272 0.456746 0.469302 0.471912 0.477558 0.489733 0.512784 0.517570 0.520172 0.530845 0.537606 0.542579 0.554307 0.568327 0.573851 0.578548 0.598685 0.603248 0.621981 0.624987 0.631347 0.640384 0.643683 0.645070 0.662171 0.671536 0.685843 0.708827 0.734519 0.754977 0.769660 0.770209 0.782349 0.785768 0.801089 0.821299 0.829837 0.838162 0.842137 0.859686 0.881606 0.910330 0.926941 0.931087 0.939090 0.944735 0.951760 0.969025 0.977009 0.984045 0.992767 1.008030 1.009261 1.017602 1.026648 1.046173 1.052079 1.059973 1.068613 1.079189 1.082953 1.098270 1.101653 1.106733 1.113038 1.121661 1.123511 1.129396 1.146570 1.147450 1.150946 1.159363 1.172106 1.172707 1.195232 1.198697 1.203525 1.203742 1.209185 1.218756 1.239303 1.246763 1.269356 1.283295 1.288594 1.308357 1.315808 1.375356 1.376484 1.396317 1.430741 1.446430 1.517582 1.554812 1.705613 1.780380 5.118655 5.162620 5.288643 7.514193 22.327916 22.477942 22.496972 22.535907 22.550040 22.570736 22.576580 22.596484 22.618459 22.633834 22.647911 22.652338 22.659930 22.665419 22.704219 22.725141 22.747718 22.780167 22.795453 22.846075 31.471026 31.497063 41.548922 41.567132 191.781694 121.095940 29.115830 29.117529 22.047018 22.050334 15.956643 15.957570 15.954835 15.960847 15.953158 15.957723 15.957734 15.954101 15.960641 15.953280 15.953967 15.953126 15.952224 15.956437 15.956452 15.952014 15.955871 15.955953 15.956336 15.956365 18.392781 17.453605 17.459097 17.473430 2.560748 2.165197 2.374814 1.814329 1.513712 1.374625 1.630751 1.613192 1.819656 1.720951 1.571749 1.443540 1.331286 1.369721 1.633800 1.495299 1.735438 1.331835 1.601202 1.576795 1.415495 1.670861 1.618881 1.495359 1.439518 1.439295 1.154247 1.357640 1.170461 1.287921 1.206075 1.241690 0.963630 1.090731 1.172278 1.300600 0.993158 1.072275 1.228465 1.428066 1.045649 1.526428 1.771043 1.553691 1.174599 1.267685 1.170639 1.282306 1.049147 1.212978 1.860766 1.080793 1.275352 1.227734 1.743248 1.210870 1.352196 1.468090 1.509622 1.256474 1.405609 1.543405 1.556053 1.745099 1.428536 1.782569 2.386589 1.803891 1.685878 1.750095 1.496706 2.123412 1.848294 2.077778 1.555799 1.955153 1.438048 1.916300 1.413070 1.441878 1.235315 1.289493 1.343460 1.109207 1.296798 1.250127 1.094475 1.402892 1.349604 1.145322 1.172883 1.312434 1.363909 1.208335 1.226960 1.170668 1.119970 0.997445 1.322504 1.175910 0.961439 1.202281 1.049589 1.234579 1.193528 1.530911 1.416907 0.880539 1.710631 1.244827 1.090182 1.656076 1.744144 1.445658 1.439535 1.636222 1.335627 1.485865 1.471548 1.481712 1.386338 1.273533 1.774963 1.485722 1.932667 1.222097 1.545454 1.439311 1.485169 1.141417 1.335691 1.198822 1.909756 1.267506 1.935607 1.215389 1.197734 1.967968 1.580548 1.378537 2.093161 1.216923 2.069051 1.832983 1.607710 2.127370 1.937562 2.045614 1.839099 1.867579 2.062851 2.268793 2.137105 1.989573 1.148687 2.280427 0.994517 1.763361 2.530122 2.097635 2.530246 2.256595 2.380595 2.000061 2.434479 2.225833 1.976104 1.962112 2.769891 2.104796 1.683310 2.151917 2.249343 2.356375 2.246141 1.801007 2.026142 2.425936 2.462815 1.998242 1.917047 2.093008 2.257244 2.752496 2.266509 2.249387 2.730875 2.268635 2.298311 2.276876 2.423352 2.128854 2.433528 2.379643 2.541878 2.591416 2.491380 2.575237 2.665620 2.661637 2.607727 2.671596 2.728276 2.721346 2.862769 2.990165 2.809709 2.868112 2.942514 2.923268 3.157707 2.935937 3.171079 2.880409 2.922435 2.944163 2.745491 2.509488 2.678835 2.747028 2.763132 2.728706 2.672207 2.632778 2.799422 2.793004 2.624681 2.564612 2.867632 2.905155 2.655746 2.783972 2.636197 2.694556 2.657980 2.750294 2.630732 2.667554 2.816238 2.649595 2.691090 2.794702 2.950935 3.016812 2.596768 2.767547 3.032699 2.627277 2.934842 3.109747 2.923617 3.324989 3.190719 3.677626 4.014722 3.445862 3.033301 3.120877 5.133362 5.114308 13.839196 13.886908 13.866936 29.815317 57.411033 57.408447 57.395065 57.394998 57.400996 57.396121 57.395406 57.399425 57.397442 57.400377 57.400082 57.398234 57.414285 57.396646 57.392013 57.392963 57.402078 57.399921 57.401017 57.387286 80.092949 80.049862 105.844364 105.844419 495.355452 1.430246127940D+03 PT27300.600S 2017-07-16T11:04:44.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74102 1.22737 0.97758 1.00687 1.07756 0.87112 1.79223 1.81127 1.79453 0.21145 0.20843 0.21079 0.62815 0.86986 0.65891 0.36990 0.88998 0.37993 1.13220 0.85950 0.93957 0.90285 1.00720 1.34731 1.14432 0.22881 0.46087 0.38867 1.13246 0.85922 0.97524 0.83072 1.30191 1.03815 1.06207 0.42124 0.36548 0.20804 1.15912 0.83109 0.82197 0.66367 0.90557 1.23179 0.96348 0.11195 0.43822 0.04940 1.15943 0.83074 0.84902 0.73750 0.81253 0.92982 1.25697 0.02479 0.02321 0.37203 1.17435 0.81391 0.72427 0.51501 0.86142 0.85292 0.86418 -0.02669 0.04242 0.00307 1.17434 0.81391 0.72081 0.53692 0.86284 0.86625 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1.17427 0.81391 0.74331 0.54911 0.91982 0.77398 0.94933 0.06181 0.22092 0.13179 1.17432 0.81384 0.75395 0.59187 0.94402 0.84036 0.86118 0.11759 0.30815 -0.14699 1.17444 0.81400 0.79044 0.11841 0.90156 0.76149 0.87016 0.10555 0.14884 0.02378 1.17418 0.81427 0.72237 0.79841 0.84333 0.99399 0.85366 0.10571 0.28677 0.08494 1.17423 0.81429 0.73516 0.68266 0.93760 0.85104 0.91856 0.22695 0.12921 0.17130 1.17423 0.81429 0.73523 0.68200 0.93665 0.84241 0.92789 0.22355 0.12352 0.17866 0.52095 0.19341 0.52018 0.22602 0.51608 0.25697 0.51562 0.26715 0.51495 0.26893 0.51514 0.26588 0.51593 0.27785 0.51233 0.22393 0.51575 0.26299 0.51567 0.25927 0.51588 0.25565 0.51356 0.25327 0.51825 0.27172 0.51558 0.26467 0.51891 0.29022 0.51444 0.26036 0.51508 0.25400 0.52001 0.29159 0.51363 0.24761 0.51725 0.27532 0.51045 0.21095 0.49110 0.14971 0.51650 0.20269 0.51640 0.20356 0.51329 0.23023 0.51917 0.28423 0.51377 0.24212 0.51911 0.28529 0.51326 0.22954 0.51378 0.24291 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 S O O N N 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 0.273036 -0.411303 -0.194541 -0.176264 0.003962 0.175140 0.073421 0.365450 0.440958 -0.125155 -0.538544 -0.558475 -0.751467 -0.752505 -0.793731 -0.745007 -0.710093 -0.697367 0.284817 -0.338266 -0.258280 0.291340 -0.677626 -0.641004 -0.638432 0.285638 0.253796 0.226952 0.217231 0.216124 0.218979 0.206218 0.263741 0.221262 0.225060 0.228465 0.233173 0.210023 0.219746 0.190873 0.225209 0.230917 0.188408 0.238757 0.207430 0.278607 0.359186 0.280806 0.280037 0.256488 0.196596 0.244101 0.195607 0.257200 0.243304 0.00000 -9.99892 -9.97122 -9.96412 -9.93595 -9.93476 -9.92515 -9.92453 -9.91440 -9.91176 -9.90898 -9.90825 -9.90567 -9.89933 -9.89761 -9.89648 -9.89624 -9.89033 -9.87313 -9.86575 -9.86548 -7.70374 -5.72659 -5.72253 -5.71279 -0.97058 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0.22575 0.22606 0.24339 0.24960 0.25139 0.25335 0.25661 0.25955 0.26003 0.26786 0.27434 0.27603 0.28144 0.28967 0.29200 0.29553 0.29876 0.30188 0.30716 0.30725 0.32163 0.32524 0.33167 0.33313 0.34154 0.34305 0.34516 0.34881 0.35023 0.36186 0.36524 0.36948 0.37293 0.37484 0.38053 0.39029 0.39401 0.39424 0.39876 0.40323 0.40839 0.41307 0.41883 0.42419 0.43350 0.43995 0.45092 0.45527 0.45675 0.46930 0.47191 0.47756 0.48973 0.51278 0.51757 0.52017 0.53084 0.53761 0.54258 0.55431 0.56833 0.57385 0.57855 0.59868 0.60325 0.62198 0.62499 0.63135 0.64038 0.64368 0.64507 0.66217 0.67154 0.68584 0.70883 0.73452 0.75498 0.76966 0.77021 0.78235 0.78577 0.80109 0.82130 0.82984 0.83816 0.84214 0.85969 0.88161 0.91033 0.92694 0.93109 0.93909 0.94474 0.95176 0.96903 0.97701 0.98405 0.99277 1.00803 1.00926 1.01760 1.02665 1.04617 1.05208 1.05997 1.06861 1.07919 1.08295 1.09827 1.10165 1.10673 1.11304 1.12166 1.12351 1.12940 1.14657 1.14745 1.15095 1.15936 1.17211 1.17271 1.19523 1.19870 1.20352 1.20374 1.20919 1.21876 1.23930 1.24676 1.26936 1.28329 1.28859 1.30836 1.31581 1.37536 1.37648 1.39632 1.43074 1.44643 1.51758 1.55481 1.70561 1.78038 5.11865 5.16262 5.28864 7.51419 22.32792 22.47794 22.49697 22.53591 22.55004 22.57074 22.57658 22.59648 22.61846 22.63383 22.64791 22.65234 22.65993 22.66542 22.70422 22.72514 22.74772 22.78017 22.79545 22.84608 31.47103 31.49706 41.54892 41.56713 191.78169 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 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74107 1.22730 0.97856 1.00652 1.08255 0.88438 1.79042 1.79335 1.81102 0.21204 0.21147 0.20918 0.59787 0.63640 0.85742 0.41312 0.46673 0.92964 1.13228 0.85943 0.94347 0.91045 1.00353 1.16682 1.29163 0.25246 0.34468 0.51555 1.13253 0.85917 0.97671 0.84900 1.29491 1.03467 1.04484 0.43854 0.22292 0.38056 1.15920 0.83109 0.81959 0.70009 0.88907 0.94160 1.22799 0.12198 0.05540 0.43639 1.15935 0.83099 0.83442 0.70785 0.80227 1.28122 0.92117 0.03559 0.41942 0.04380 1.17440 0.81393 0.72295 0.53542 0.86258 0.83566 0.85892 -0.00903 0.05346 0.00577 1.17439 0.81395 0.71825 0.55026 0.85437 0.85392 0.84727 0.05178 0.05488 0.00386 1.17438 0.81376 0.74830 0.46147 0.91506 0.88951 0.77920 -0.20036 -0.14921 0.21488 1.17434 0.81382 0.74087 0.44516 0.91566 0.87710 0.80235 -0.18263 -0.21187 0.22422 1.17444 0.81362 0.76105 0.46388 0.74637 0.95106 0.82526 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0.81424 0.72406 0.80418 0.81100 0.82783 0.98052 0.11657 0.09056 0.26772 1.17429 0.81437 0.73546 0.68350 0.91793 0.93579 0.82468 0.20062 0.19892 0.11777 1.17429 0.81437 0.73553 0.68341 0.91821 0.92995 0.82990 0.19985 0.19446 0.12243 0.51897 0.22170 0.51880 0.22166 0.50958 0.22982 0.51114 0.27731 0.51158 0.28639 0.51111 0.27744 0.51162 0.28665 0.50950 0.22894 0.51177 0.26890 0.51171 0.26893 0.51167 0.27024 0.51134 0.26322 0.51135 0.26399 0.51150 0.26823 0.51629 0.28219 0.51045 0.27166 0.50921 0.25303 0.51553 0.28117 0.50923 0.25393 0.51052 0.27272 0.50678 0.22723 0.48294 0.17939 0.51147 0.21850 0.51120 0.21734 0.51071 0.23717 0.51089 0.29820 0.51074 0.25507 0.51084 0.29788 0.51077 0.23585 0.51079 0.25583 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 S O O N N 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 0.150959 -0.420293 -0.233852 -0.182404 -0.036070 0.145941 0.077060 0.353001 0.400971 -0.117688 -0.588438 -0.669883 -0.731158 -0.732263 -0.752540 -0.749384 -0.696599 -0.696363 0.594713 -0.273381 -0.329737 0.294725 -0.611026 -0.603334 -0.602396 0.259333 0.259540 0.260604 0.211547 0.202024 0.211454 0.201728 0.261554 0.219332 0.219370 0.218086 0.225440 0.224657 0.220275 0.201520 0.217889 0.237763 0.203291 0.236847 0.216767 0.265986 0.337677 0.270034 0.271456 0.252125 0.190911 0.234194 0.191278 0.253375 0.233382 0.00000 -5.23264259e-02 5.43969778e-01 1.10057820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1330 1.3826 0.2797 1.4169 -126.2409 -156.2178 -159.8098 -30.6323 4.7979 -2.8620 21.1819 -8.7950 -12.3869 -30.6323 4.7979 -2.8620 -143.8254 -16.8478 86.7299 54.4459 40.5809 24.8700 -13.0057 -9.4994 29.6305 -4.4075 -11747.3130 -3870.2828 -889.3724 -111.1856 -75.2674 395.6496 322.9902 -220.2843 355.1957 -2904.9178 -2344.5216 -808.7938 73.6351 -71.0208 173.2687 0 -1436.6324427 2.454E-9 9.909E-6 15.7482387,-6.5388664,-9.2093722,-22.774366,3.5670986,-2.1278007 C01 [X(C20H30N2O2S1)] -0.0523264 0.5439698 0.1100578 @ 0.000003968 -0.000010046 0.000001320 0.000024223 -0.000004051 -0.000001201 0.000004367 0.000010329 -0.000004515 0.000043745 0.000024873 -0.000002662 -0.000021469 -0.000011443 -0.000003194 0.000000245 0.000002661 0.000003527 -0.000014125 0.000016004 0.000016364 0.000028393 -0.000017104 0.000011828 0.000002944 -0.000018142 0.000003466 -0.000035210 0.000012503 -0.000002370 -0.000015684 -0.000011196 0.000006091 0.000014552 -0.000006456 -0.000007722 0.000003191 -0.000000030 0.000021247 0.000011090 0.000007371 0.000001720 -0.000003258 0.000003898 0.000007171 -0.000004438 -0.000004449 -0.000007219 0.000026423 -0.000008947 -0.000012147 -0.000000111 -0.000000023 -0.000013486 -0.000007638 0.000016005 -0.000011898 -0.000002405 -0.000002089 -0.000003231 0.000007497 0.000016996 -0.000001490 -0.000024466 -0.000011968 -0.000013025 -0.000030783 -0.000022562 0.000006000 0.000005434 0.000006828 0.000003773 -0.000001449 0.000014714 0.000006967 0.000010208 0.000001847 0.000004585 -0.000000416 0.000000076 0.000003417 -0.000001381 -0.000003201 -0.000001254 -0.000000703 -0.000000176 0.000000403 0.000001051 -0.000002432 0.000007104 0.000006189 -0.000000313 0.000003360 -0.000000944 -0.000000152 0.000007281 -0.000002011 -0.000004061 0.000010863 0.000002542 -0.000006500 0.000003221 0.000000672 0.000004864 0.000002289 0.000003188 -0.000001229 0.000004919 -0.000000273 0.000000106 -0.000003508 -0.000002412 -0.000003367 -0.000003589 -0.000002471 -0.000001385 -0.000000133 -0.000021993 0.000004340 0.000002835 -0.000010232 -0.000006342 0.000003739 -0.000005762 -0.000003507 0.000003439 0.000003221 -0.000003644 -0.000000760 -0.000000688 0.000000888 0.000001252 -0.000000550 -0.000000950 0.000000506 0.000002648 0.000004493 -0.000002075 -0.000005422 -0.000002710 0.000005327 0.000007541 0.000004706 -0.000003208 0.000001136 0.000000634 -0.000003824 0.000002148 0.000008548 -0.000006884 0.000001298 0.000008042 -0.000005822 0.000001660 -0.000000332 -0.000013168 0.000000725 -0.000002599 -0.000008293 -0.000002573 -0.000001569 -0.000007565 -0.000001436 0.000002252 -0.000009769 332.2911999999998 AuxInfo=1/0/N:13,14,15,16,17,18,24,25,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(14,15)(19,20)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:55SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000131509 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H30N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2911999999998 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,24,25,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(14,15)(19,20)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:55SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5857.inp" -scrdir="/scratch/" chk=000131509-Freq.chk nprocshared=8 mem=21GB #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 000131509 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000068 0.091926 0.023331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.032722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2380.9050298574 318 732 318 98 98 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 55 55 55 1.00e+00 60 F C20H30N2O2S 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 0 332.2911999999998 AuxInfo=1/0/N:13,14,15,16,17,18,24,25,11,12,20,23,19,8,9,21,10,22,6,7,5,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(14,15)(19,20)/CRV:9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:55SOO1NNCCC3C3C3C3C3CCCCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s2s8s9;s8;s9;s6;s6;s6;s7;s7;s7;s11s12;s19;s1s20;s3s4s21;s1s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s2;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3322691 0.0953562 0.0780340 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= 114140 LenC2= 18540 LenP2D= 55392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.42D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 302 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1435.97922782866 -1435.36681278159 0.612415047070 -1436.13368089647 -0.766868114883 -1436.52888258374 -0.395201687265 -1436.56918713626 -0.040304552521 -1436.62963633542 -0.060449199164 -1436.63147008171 -0.001833746284 -1436.63202206615 -0.000551984444 -1436.63209515912 -0.000073092963 -1436.63210099435 -0.000005835238 -1436.63235031306 -0.000249318702 -1436.63235051640 -0.000000203348 -1436.63235078420 -0.000000267793 -1436.63235127289 -0.000000488689 -1436.63235136551 -0.000000092624 -1436.63235137216 -0.000000006651 -1436.63235137251 -0.000000000351 -1436.63235137256 -0.000000000048 -1436.63235137258 -0.000000000019 -1436.63235137 19 1.430246672122e+03 -8.124717788408e+03 2.876933735056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893017. IVT= 327016 IEndB= 327016 NGot= 2818572288 MDV= 1531909992 LenX= 1531909992 LenY= 1531808427 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302582126. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.20D+03 2.92D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 3.05D+02 3.86D+00. 165 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 7.69D-01 9.80D-02. 165 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 4.02D-04 2.03D-03. 92 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 3.52D-08 1.61D-05. 12 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 3.98D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.90D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 766 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.434 -11.252 274.344 -0.777 2.200 167.629 777.970 -22.890 525.554 -0.391 10.996 268.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5261.600S 2017-07-16T11:15:51.000+02:00 -88.10265 -18.79045 -18.72772 -14.05884 -14.03553 -9.99891 -9.97121 -9.96413 -9.93594 -9.93475 -9.92515 -9.92452 -9.91442 -9.91175 -9.90900 -9.90827 -9.90567 -9.89935 -9.89761 -9.89648 -9.89627 -9.89033 -9.87312 -9.86574 -9.86548 -7.70373 -5.72658 -5.72252 -5.71278 -0.97059 -0.95579 -0.90882 -0.80617 -0.78380 -0.75344 -0.73816 -0.72069 -0.69215 -0.66713 -0.66146 -0.65564 -0.63061 -0.62541 -0.62095 -0.60374 -0.60275 -0.59966 -0.56644 -0.55154 -0.52511 -0.50522 -0.49321 -0.47432 -0.47060 -0.46064 -0.44859 -0.44152 -0.42343 -0.41074 -0.40960 -0.40414 -0.40326 -0.39904 -0.38907 -0.38677 -0.37844 -0.37123 -0.36864 -0.36430 -0.35716 -0.35283 -0.35016 -0.34878 -0.34517 -0.34418 -0.33980 -0.33681 -0.32947 -0.32660 -0.32165 -0.31901 -0.31108 -0.30858 -0.30753 -0.30267 -0.29650 -0.29560 -0.28940 -0.27839 -0.26986 -0.26220 -0.25981 -0.21562 -0.21530 -0.21297 -0.20101 -0.18391 -0.17025 -0.07431 -0.03028 -0.02350 -0.00501 0.01577 0.03255 0.05242 0.07489 0.07797 0.08512 0.09138 0.09737 0.09840 0.09940 0.10145 0.10438 0.10858 0.11542 0.11892 0.12144 0.12324 0.13180 0.13318 0.14025 0.14254 0.14755 0.14835 0.15501 0.15671 0.16066 0.16466 0.16498 0.17133 0.17204 0.17250 0.17656 0.18162 0.18232 0.18557 0.18954 0.19721 0.19832 0.20470 0.20762 0.21705 0.21759 0.22106 0.22191 0.22575 0.22605 0.24338 0.24964 0.25148 0.25336 0.25664 0.25957 0.26004 0.26785 0.27437 0.27602 0.28140 0.28970 0.29198 0.29554 0.29881 0.30188 0.30717 0.30724 0.32164 0.32521 0.33163 0.33313 0.34151 0.34307 0.34515 0.34883 0.35023 0.36186 0.36525 0.36945 0.37282 0.37482 0.38053 0.39029 0.39403 0.39425 0.39878 0.40323 0.40840 0.41306 0.41879 0.42419 0.43353 0.43995 0.45096 0.45529 0.45672 0.46930 0.47189 0.47755 0.48978 0.51284 0.51761 0.52020 0.53089 0.53760 0.54261 0.55433 0.56838 0.57390 0.57855 0.59874 0.60326 0.62202 0.62501 0.63138 0.64047 0.64368 0.64510 0.66223 0.67153 0.68592 0.70887 0.73452 0.75501 0.76968 0.77022 0.78241 0.78584 0.80112 0.82133 0.82986 0.83818 0.84214 0.85971 0.88164 0.91034 0.92696 0.93110 0.93911 0.94480 0.95176 0.96902 0.97703 0.98408 0.99276 1.00803 1.00926 1.01762 1.02668 1.04618 1.05206 1.05998 1.06861 1.07918 1.08294 1.09829 1.10165 1.10674 1.11305 1.12163 1.12351 1.12939 1.14657 1.14747 1.15098 1.15936 1.17210 1.17271 1.19525 1.19871 1.20353 1.20377 1.20928 1.21880 1.23930 1.24676 1.26930 1.28330 1.28857 1.30833 1.31581 1.37534 1.37647 1.39639 1.43075 1.44648 1.51755 1.55481 1.70567 1.78047 5.11866 5.16263 5.28865 7.51422 22.32791 22.47794 22.49698 22.53591 22.55004 22.57074 22.57659 22.59649 22.61847 22.63384 22.64791 22.65234 22.65992 22.66543 22.70422 22.72515 22.74771 22.78015 22.79546 22.84606 31.47106 31.49710 41.54893 41.56714 191.78170 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 S O O N N 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 0.150671 -0.420311 -0.233884 -0.182425 -0.036124 0.146335 0.077450 0.352706 0.400541 -0.117288 -0.588306 -0.670164 -0.731239 -0.732159 -0.752551 -0.749450 -0.696643 -0.696525 0.594798 -0.273418 -0.329488 0.294871 -0.610923 -0.603321 -0.602316 0.259320 0.259628 0.260587 0.211539 0.202008 0.211449 0.201703 0.261477 0.219278 0.219375 0.218054 0.225457 0.224664 0.220276 0.201501 0.217886 0.237777 0.203292 0.236863 0.216796 0.266026 0.337657 0.270012 0.271406 0.252116 0.190890 0.234178 0.191240 0.253340 0.233369 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 S O O N N C C C C C C C C C C C C C C C C C C C C 0.150671 -0.082655 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