Gaussian 09 GINC-KIMIK2019 CBGUSER 000100046 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2448999999998 0 1 AuxInfo=1/0/N:19,15,16,17,12,13,14,25,20,21,22,23,11,8,10,18,6,24,7,5,9,4,3,1,2/E:(2,3,4)(5,6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOCCC3C3C3C3C3CC3CCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s5s6;s1s5s7;s7;s6s7;s3;s3;s3;s4;s4;s4;s10;s10;s18;s18;s20;s21;s2s22s23;s2;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s1;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5477.inp" -scrdir="/scratch/" chk=000100046.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100046 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 9 50 24 25 5 12 13 14 6 15 16 17 8 9 8 11 9 10 11 26 18 19 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 20 21 47 48 49 22 51 23 52 24 53 24 54 55 56 57 1.3639 0.9689 1.361 1.4267 1.4934 1.5596 1.5596 1.564 1.5377 1.544 1.544 1.5456 1.3948 1.3948 1.3724 1.3722 1.3948 1.4933 1.3949 1.0754 1.5333 1.5482 1.0995 1.0829 1.0967 1.098 1.0967 1.0965 1.0968 1.0933 1.0938 1.0963 1.0964 1.0964 1.0953 1.0965 1.0955 1.0964 1.0966 1.0974 1.0966 1.0965 1.3743 1.3743 1.095 1.0966 1.0958 1.3948 1.0853 1.3948 1.0843 1.3948 1.0866 1.3948 1.0848 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 24 5 5 5 12 12 13 6 6 6 15 15 16 3 3 8 4 4 8 9 9 10 5 5 6 1 1 5 7 7 7 18 18 19 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 4 4 4 44 44 45 10 10 20 10 10 10 47 47 48 18 18 22 18 18 23 20 20 24 21 21 24 2 2 22 2 2 2 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 50 25 12 13 14 13 14 14 15 16 17 16 17 17 8 9 9 8 11 11 10 11 11 6 26 26 5 7 7 18 19 27 19 27 27 7 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 21 21 47 48 49 48 49 49 22 51 51 23 52 52 24 53 53 24 54 54 22 23 23 55 56 57 56 57 57 110.5571 117.0771 111.1869 111.1981 115.3441 107.6114 105.504 105.4984 109.6529 109.6708 113.8529 109.2048 107.1721 107.1631 119.2195 120.7766 120.0038 118.3101 118.3462 123.3437 120.79 120.0057 119.2043 118.3255 121.3767 120.2977 120.0012 120.0023 119.9964 112.9112 113.4114 107.42 112.568 107.9143 101.7131 118.3248 120.6151 121.0567 112.3957 110.2169 112.3428 105.9207 109.9714 105.578 110.6922 110.8417 113.428 107.3714 107.6324 106.593 112.6505 111.3632 110.3466 107.0924 107.2912 107.8729 111.0699 112.5293 111.0785 106.8108 107.6489 107.4553 112.5047 111.0736 111.0855 106.8114 107.4701 107.6483 110.5853 112.148 112.1515 106.2995 106.306 109.0213 118.4918 118.4709 123.0372 112.9595 109.9043 111.2618 106.3765 108.403 107.6883 118.4708 122.1778 119.3508 118.4821 122.7488 118.7642 120.0122 119.659 120.3287 120.0046 116.1788 123.8164 119.9634 120.0434 119.9931 111.5568 111.5525 107.1798 112.2603 106.9674 106.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 50 50 25 25 24 24 24 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 15 15 16 16 17 17 6 6 6 16 16 16 17 17 17 6 6 6 15 15 15 17 17 17 6 6 6 15 15 15 16 16 16 3 3 9 9 3 3 8 8 4 4 11 11 4 4 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 7 7 19 19 27 27 7 7 7 18 18 18 27 27 27 10 10 21 21 10 10 20 20 18 18 51 51 18 18 52 52 20 20 53 53 21 21 54 54 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 24 24 25 25 25 5 5 5 5 5 5 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 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 7 22 23 55 56 57 8 9 8 9 8 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 11 8 11 8 11 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 6 26 6 26 1 7 1 7 5 26 5 26 7 28 7 28 1 5 1 5 18 19 27 18 19 27 6 28 6 28 20 21 20 21 20 21 47 48 49 47 48 49 47 48 49 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 2 23 2 23 2 22 2 22 151.2331 -28.6858 -179.9992 0.0492 63.2325 -63.2059 -179.9875 -0.0045 -179.9706 -119.897 60.1369 120.0486 -59.9175 62.7806 -179.3202 -61.8836 -175.2193 -57.3201 60.1165 -62.9478 54.9514 172.388 52.5607 171.5924 -68.541 -69.4324 49.5992 169.4659 178.2924 -62.676 57.1906 63.8987 -175.7565 -55.9855 -172.9816 -52.6369 67.1341 -59.2311 61.1137 -179.1153 -120.0234 60.0094 120.069 -59.8982 0.0221 -179.9451 177.3812 -62.9258 57.5993 -62.4268 57.2662 177.7913 53.3396 173.0326 -66.4423 62.8481 -177.4722 -57.684 -57.3328 62.3469 -177.8649 -173.105 -53.4252 66.363 179.974 -61.5651 61.5027 -58.5917 59.8692 -177.063 58.5234 176.9842 -59.9479 -179.9718 -0.0704 -0.0055 179.8959 0.0507 179.9696 -179.9151 0.0038 -179.9661 0.1313 -0.0007 -179.9032 179.9738 -0.6833 0.0083 179.3512 -0.0475 -179.9665 179.9229 0.004 86.6719 -143.7579 -32.1835 -93.2988 36.2714 147.8457 -0.0099 -179.3497 179.9611 0.6212 -118.7097 61.3259 111.2904 -68.674 -0.1417 179.8939 -72.1447 169.2318 50.0466 57.599 -61.0245 179.7902 172.8352 54.2117 -64.9735 -179.9576 -0.2603 0.0051 179.7024 179.9666 0.788 0.0039 -179.1747 -0.008 179.9471 -179.7141 0.241 -0.0099 -179.84 179.202 -0.628 -179.9496 0.002 0.0956 -179.9528 179.9587 0.0071 -0.2249 179.8235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 342 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= 19827 LenP2D= 60425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.16D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00230 0.00231 0.00242 0.00244 0.00267 0.00317 0.00536 0.00723 0.01145 0.01288 0.01349 0.01559 0.01623 0.01685 0.01737 0.02008 0.02157 0.02158 0.02166 0.02176 0.02192 0.02209 0.02222 0.02273 0.02305 0.02322 0.02349 0.02398 0.02500 0.03651 0.04132 0.04935 0.05116 0.05206 0.05227 0.05280 0.05299 0.05336 0.05361 0.05389 0.05411 0.05449 0.05463 0.05502 0.05510 0.05574 0.05583 0.05595 0.05623 0.05632 0.05693 0.06454 0.06604 0.09976 0.10709 0.14708 0.15078 0.15410 0.15450 0.15545 0.15809 0.15907 0.15956 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16038 0.16123 0.16180 0.16341 0.16434 0.17388 0.18250 0.18723 0.21657 0.22019 0.23149 0.23526 0.24036 0.24679 0.24810 0.24988 0.25036 0.25621 0.26480 0.26773 0.26895 0.27480 0.28142 0.28165 0.28215 0.28618 0.29247 0.31161 0.31825 0.33374 0.33776 0.33894 0.33926 0.33965 0.34031 0.34041 0.34052 0.34062 0.34066 0.34067 0.34072 0.34077 0.34079 0.34084 0.34094 0.34124 0.34167 0.34171 0.34179 0.34204 0.34222 0.34234 0.34312 0.34405 0.34541 0.34683 0.35184 0.35296 0.35460 0.35722 0.35788 0.36322 0.39593 0.41016 0.42530 0.43226 0.44128 0.45172 0.46066 0.46618 0.47571 0.48545 0.48941 0.49961 0.50008 0.50176 0.51000 0.53551 0.54928 RFO step: Lambda=-1.17346698D-07. 1 2 0.00142179 0.00000083 0.00000055 0.00000002 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 R58 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 D141 D142 2.67400 1.88300 2.65031 2.76902 2.92893 2.93350 2.94741 2.94815 2.92692 2.94585 2.94583 2.93007 2.68219 2.68903 2.67333 2.67895 2.69822 2.90514 2.66460 2.06166 2.91283 2.93028 2.10173 2.06869 2.09011 2.08921 2.09026 2.09039 2.09180 2.08054 2.08134 2.09190 2.09057 2.09148 2.08812 2.08938 2.08773 2.09160 2.08898 2.08969 2.08961 2.08959 2.68916 2.67784 2.08838 2.08663 2.08823 2.65913 2.07429 2.66803 2.07186 2.67847 2.06763 2.68025 2.06770 2.09266 2.09258 2.07810 1.91563 2.05186 1.95848 1.91765 1.91558 1.87756 1.87872 1.91494 1.91118 1.91275 1.96371 1.90445 1.88420 1.88653 2.12095 2.12665 2.03557 2.14189 2.09115 2.05012 2.07273 2.06633 2.14365 2.15570 2.05707 2.07038 2.06741 2.08600 2.12942 1.96735 1.99149 1.86688 1.90767 1.86274 1.85955 2.12839 2.08426 2.07047 1.95617 1.90104 1.95416 1.87722 1.89469 1.87739 1.92976 1.91583 1.93876 1.88691 1.89518 1.89627 1.93653 1.91666 1.93177 1.89426 1.89663 1.88687 1.92591 1.94950 1.93235 1.88181 1.89028 1.88198 1.94760 1.92608 1.93252 1.88348 1.88130 1.89093 1.91273 1.94915 1.95094 1.87953 1.87792 1.89082 2.10603 2.11681 2.05818 1.94351 1.91532 1.94206 1.87684 1.89549 1.88862 2.11913 2.08419 2.07986 2.12087 2.07876 2.08347 2.08945 2.12191 2.07182 2.08603 2.08437 2.11277 2.01397 2.17650 2.09271 1.94283 1.94283 1.83416 1.91322 1.91474 1.91459 2.74820 -0.42145 3.13886 0.00148 1.07073 -1.06950 -3.14088 -0.02943 3.11867 -2.11742 1.03068 2.05862 -1.07647 1.07420 -3.13391 -1.05986 -3.09775 -1.02267 1.05138 -1.03525 1.03982 3.11388 1.06779 -3.13515 -1.03761 -1.06890 1.01135 3.10889 -3.10786 -1.02762 1.06992 1.03989 3.13403 -1.06719 -3.10713 -1.01298 1.06897 -1.06889 1.02526 3.10721 -2.11938 1.02871 2.07534 -1.05975 -0.02402 3.12407 -3.12705 -1.03400 1.06362 -1.03351 1.05954 -3.12602 1.01280 3.10585 -1.07971 1.03615 3.13017 -1.05946 -1.05642 1.03760 3.13115 -3.10126 -1.00724 1.08632 -3.13197 -1.05075 1.07088 -1.02107 1.06015 -3.10141 1.03679 3.11801 -1.04355 -3.13476 -0.00239 0.00065 3.13302 -0.00145 -3.11425 -3.13684 0.03355 3.12481 -0.00749 -0.02315 3.12774 -3.13525 0.01916 0.01251 -3.11627 -0.04713 3.06537 3.12697 -0.04372 1.05393 -3.03983 -0.98807 -2.12169 0.06773 2.11949 0.01961 -3.13470 -3.08807 0.04080 -2.44575 0.76809 1.60327 -1.46607 -0.40130 2.81254 -1.11200 3.09518 1.00541 1.10860 -0.96741 -3.05718 3.11522 1.03921 -1.05055 -3.07330 0.06510 -0.00159 3.13682 3.07222 -0.08407 0.00095 3.12786 0.00315 -3.13643 -3.13526 0.00834 -0.00189 3.13464 -3.12876 0.00778 3.14154 -0.00404 -0.00200 3.13560 3.14062 0.00342 0.00417 -3.13303 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 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0.00025 -0.00018 -0.00003 -0.00020 -0.00005 0.00031 0.00032 0.00013 0.00014 0.00025 0.00011 0.00022 0.00044 0.00030 0.00041 0.00011 -0.00003 -0.00008 -0.00022 -0.00020 0.00001 -0.00008 0.00013 -0.00020 0.00001 -0.00008 -0.00008 -0.00008 -0.00022 -0.00022 -0.00023 -0.00013 -0.00013 -0.00014 0.00024 0.00038 0.00004 0.00018 -0.00023 -0.00009 -0.00002 0.00012 -0.00003 -0.00001 -0.00016 -0.00015 -0.00001 0.00006 -0.00015 -0.00008 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00007 -0.00005 -0.00015 -0.00009 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00009 -0.00009 0.00007 0.00007 -0.00007 -0.00006 0.00007 0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00001 -0.00001 -0.00003 0.00008 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 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0.00001 -0.00003 -0.00004 -0.00002 0.00008 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00006 0.00000 0.00001 -0.00005 0.00004 0.00008 0.00001 -0.00011 0.00002 -0.00006 0.00010 -0.00004 0.00015 -0.00001 -0.00007 -0.00007 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00011 -0.00006 0.00008 -0.00011 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00064 0.00059 0.00008 0.00001 0.00003 0.00007 0.00002 -0.00021 -0.00056 -0.00018 -0.00053 -0.00016 -0.00051 0.00099 0.00097 0.00098 0.00085 0.00083 0.00083 0.00102 0.00099 0.00100 -0.00034 -0.00040 -0.00047 -0.00026 -0.00033 -0.00040 -0.00044 -0.00050 -0.00058 0.00008 0.00005 0.00001 0.00007 0.00003 -0.00001 0.00023 0.00019 0.00015 0.00127 0.00122 0.00147 0.00141 0.00136 0.00131 -0.00023 -0.00023 -0.00018 -0.00045 -0.00045 -0.00040 -0.00043 -0.00043 -0.00037 0.00002 0.00007 0.00005 0.00016 0.00021 0.00019 0.00019 0.00024 0.00022 0.00101 0.00102 0.00114 0.00110 0.00111 0.00123 0.00102 0.00103 0.00115 -0.00018 -0.00028 0.00014 0.00005 0.00014 0.00019 -0.00019 -0.00014 -0.00014 -0.00004 -0.00008 0.00001 0.00006 0.00031 0.00001 0.00026 0.00020 0.00015 0.00013 0.00007 0.00071 0.00064 0.00058 0.00078 0.00072 0.00066 -0.00001 -0.00025 -0.00009 -0.00033 0.00035 0.00037 0.00062 0.00064 0.00026 0.00027 -0.00028 -0.00028 -0.00026 -0.00047 -0.00047 -0.00044 -0.00005 -0.00005 -0.00003 -0.00025 -0.00044 -0.00026 -0.00044 0.00014 0.00051 0.00016 0.00052 0.00010 0.00020 0.00029 0.00038 0.00011 0.00027 -0.00026 -0.00010 0.00010 0.00017 0.00001 0.00008 -0.00020 -0.00027 -0.00037 -0.00044 2.67397 1.88293 2.65033 2.76902 2.92893 2.93354 2.94738 2.94815 2.92689 2.94584 2.94582 2.93018 2.68213 2.68905 2.67342 2.67891 2.69816 2.90519 2.66465 2.06166 2.91280 2.93026 2.10177 2.06872 2.09012 2.08922 2.09026 2.09042 2.09180 2.08058 2.08135 2.09189 2.09060 2.09148 2.08814 2.08938 2.08777 2.09160 2.08899 2.08968 2.08963 2.08961 2.68913 2.67792 2.08840 2.08665 2.08823 2.65920 2.07427 2.66805 2.07185 2.67846 2.06764 2.68025 2.06774 2.09266 2.09258 2.07813 1.91552 2.05172 1.95845 1.91751 1.91553 1.87762 1.87880 1.91502 1.91118 1.91261 1.96388 1.90436 1.88418 1.88659 2.12096 2.12660 2.03561 2.14203 2.09104 2.05010 2.07281 2.06635 2.14354 2.15568 2.05705 2.07042 2.06735 2.08609 2.12939 1.96725 1.99125 1.86673 1.90783 1.86296 1.85970 2.12840 2.08424 2.07048 1.95620 1.90102 1.95420 1.87719 1.89467 1.87739 1.92975 1.91576 1.93885 1.88690 1.89525 1.89620 1.93654 1.91663 1.93173 1.89424 1.89670 1.88687 1.92585 1.94956 1.93233 1.88181 1.89027 1.88200 1.94759 1.92606 1.93249 1.88354 1.88130 1.89094 1.91268 1.94919 1.95102 1.87954 1.87780 1.89084 2.10597 2.11691 2.05814 1.94366 1.91531 1.94199 1.87677 1.89546 1.88864 2.11913 2.08420 2.07985 2.12092 2.07872 2.08345 2.08946 2.12186 2.07186 2.08598 2.08448 2.11271 2.01405 2.17639 2.09274 1.94283 1.94281 1.83418 1.91321 1.91473 1.91462 2.74884 -0.42086 3.13894 0.00149 1.07077 -1.06944 -3.14086 -0.02965 3.11811 -2.11761 1.03015 2.05846 -1.07697 1.07518 -3.13295 -1.05889 -3.09690 -1.02185 1.05222 -1.03424 1.04082 3.11488 1.06745 -3.13555 -1.03808 -1.06916 1.01102 3.10849 -3.10830 -1.02812 1.06935 1.03997 3.13408 -1.06719 -3.10706 -1.01295 1.06897 -1.06866 1.02545 3.10737 -2.11811 1.02993 2.07681 -1.05833 -0.02267 3.12538 -3.12729 -1.03423 1.06345 -1.03396 1.05909 -3.12642 1.01237 3.10542 -1.08009 1.03617 3.13024 -1.05941 -1.05627 1.03780 3.13134 -3.10107 -1.00700 1.08654 -3.13095 -1.04972 1.07202 -1.01997 1.06126 -3.10019 1.03782 3.11904 -1.04240 -3.13494 -0.00267 0.00080 3.13307 -0.00131 -3.11406 -3.13703 0.03341 3.12467 -0.00754 -0.02323 3.12775 -3.13518 0.01947 0.01252 -3.11601 -0.04693 3.06552 3.12710 -0.04365 1.05463 -3.03919 -0.98749 -2.12091 0.06846 2.12015 0.01961 -3.13495 -3.08816 0.04047 -2.44540 0.76846 1.60390 -1.46543 -0.40104 2.81281 -1.11228 3.09490 1.00516 1.10813 -0.96788 -3.05762 3.11517 1.03916 -1.05058 -3.07356 0.06467 -0.00185 3.13638 3.07236 -0.08356 0.00111 3.12838 0.00326 -3.13623 -3.13498 0.00872 -0.00179 3.13491 -3.12902 0.00768 -3.14154 -0.00388 -0.00199 3.13567 3.14043 0.00315 0.00381 -3.13347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.006328 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.174409e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 9 50 24 25 5 12 13 14 6 15 16 17 8 9 8 11 9 10 11 26 18 19 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 20 21 47 48 49 22 51 23 52 24 53 24 54 55 56 57 1.415 0.9964 1.4025 1.4653 1.5499 1.5523 1.5597 1.5601 1.5489 1.5589 1.5589 1.5505 1.4194 1.423 1.4147 1.4176 1.4278 1.5373 1.41 1.091 1.5414 1.5506 1.1122 1.0947 1.106 1.1056 1.1061 1.1062 1.1069 1.101 1.1014 1.107 1.1063 1.1068 1.105 1.1057 1.1048 1.1068 1.1054 1.1058 1.1058 1.1058 1.423 1.4171 1.1051 1.1042 1.105 1.4072 1.0977 1.4119 1.0964 1.4174 1.0941 1.4183 1.0942 1.1074 1.1073 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 24 5 5 5 12 12 13 6 6 6 15 15 16 3 3 8 4 4 8 9 9 10 5 5 6 1 1 5 7 7 7 18 18 19 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 4 4 4 44 44 45 10 10 20 10 10 10 47 47 48 18 18 22 18 18 23 20 20 24 21 21 24 2 2 22 2 2 2 55 55 56 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 50 25 12 13 14 13 14 14 15 16 17 16 17 17 8 9 9 8 11 11 10 11 11 6 26 26 5 7 7 18 19 27 19 27 27 7 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 21 21 47 48 49 48 49 49 22 51 51 23 52 52 24 53 53 24 54 54 22 23 23 55 56 57 56 57 57 109.7578 117.563 112.2127 109.873 109.7547 107.5764 107.6425 109.7181 109.5027 109.5922 112.5123 109.1172 107.9567 108.09 121.5217 121.848 116.6293 122.7215 119.814 117.4634 118.7584 118.3919 122.8219 123.5124 117.8617 118.6239 118.4539 119.519 122.0067 112.721 114.104 106.9641 109.3012 106.7272 106.5446 121.9479 119.4191 118.6291 112.0803 108.9216 111.9652 107.5566 108.5579 107.5664 110.5672 109.7692 111.0826 108.112 108.586 108.6482 110.9548 109.8165 110.682 108.533 108.6686 108.1094 110.3464 111.698 110.7153 107.82 108.305 107.8295 111.5892 110.3564 110.7254 107.9153 107.7905 108.3426 109.5911 111.6782 111.7808 107.6891 107.5968 108.336 120.6665 121.2843 117.9248 111.355 109.7396 111.2719 107.535 108.6036 108.2099 121.4172 119.4156 119.167 121.5167 119.1042 119.3738 119.7167 121.5764 118.7068 119.5206 119.4258 121.053 115.3918 124.7042 119.9036 111.3161 111.3159 105.0895 109.6197 109.7068 109.6977 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 50 50 25 25 24 24 24 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 15 15 16 16 17 17 6 6 6 16 16 16 17 17 17 6 6 6 15 15 15 17 17 17 6 6 6 15 15 15 16 16 16 3 3 9 9 3 3 8 8 4 4 11 11 4 4 8 8 10 10 11 11 9 9 9 11 11 11 9 9 10 10 7 7 19 19 27 27 7 7 7 18 18 18 27 27 27 10 10 21 21 10 10 20 20 18 18 51 51 18 18 52 52 20 20 53 53 21 21 54 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 24 24 25 25 25 5 5 5 5 5 5 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 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 7 22 23 55 56 57 8 9 8 9 8 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 11 8 11 8 11 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 6 26 6 26 1 7 1 7 5 26 5 26 7 28 7 28 1 5 1 5 18 19 27 18 19 27 6 28 6 28 20 21 20 21 20 21 47 48 49 47 48 49 47 48 49 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 2 23 2 23 2 22 2 157.4603 -24.1476 179.8435 0.0848 61.3485 -61.278 -179.9592 -1.6864 178.6865 -121.3193 59.0536 117.9501 -61.677 61.5469 -179.5601 -60.7256 -177.4879 -58.5948 60.2397 -59.3156 59.5775 178.412 61.1801 -179.6307 -59.4507 -61.2432 57.946 178.1261 -178.0673 -58.878 61.302 59.5812 179.567 -61.1456 -178.0255 -58.0397 61.2477 -61.2429 58.7428 178.0302 -121.4318 58.9408 118.9085 -60.719 -1.3765 178.996 -179.1669 -59.2437 60.941 -59.2159 60.7073 -179.108 58.029 177.9522 -61.8631 59.3672 179.3458 -60.7023 -60.5287 59.4499 179.4018 -177.6892 -57.7106 62.2413 -179.4484 -60.2033 61.357 -58.5032 60.7419 -177.6978 59.4038 178.6489 -59.7909 -179.6083 -0.1369 0.0374 179.5087 -0.0833 -178.4334 -179.7277 1.9222 179.0382 -0.4294 -1.3261 179.2064 -179.6365 1.0979 0.7167 -178.5489 -2.7002 175.6328 179.1621 -2.505 60.3856 -174.1696 -56.6124 -121.5639 3.8809 121.4381 1.1238 -179.6051 -176.9335 2.3377 -140.1312 44.0084 91.8609 -83.9996 -22.9929 161.1467 -63.7128 177.3405 57.6059 63.518 -55.4287 -175.1632 178.4892 59.5426 -60.192 -176.0874 3.7302 -0.0911 179.7265 176.025 -4.8167 0.0547 179.213 0.1807 -179.7041 -179.6373 0.4779 -0.1084 179.6017 -179.2645 0.4456 -180.0028 -0.2316 -0.1147 179.6565 179.9443 0.1957 0.239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2448999999998 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0.00291 0.00459 -0.00082 0.00136 0.00158 0.00278 0.00112 -0.00094 0.01164 0.00038 -0.00004 0.00000 0.00220 -0.00010 0.00042 0.00062 0.00024 0.00075 -0.00029 -0.00054 0.00008 0.00242 0.00018 0.00028 0.00012 0.00036 0.00014 0.00026 0.00009 0.00007 0.00015 0.00008 0.00006 0.00006 -0.00842 -0.00145 -0.00428 -0.00188 -0.00129 0.00024 -0.00319 -0.00245 -0.00441 0.00017 -0.00214 0.01037 0.00080 -0.00032 0.00197 -0.00002 -0.00844 0.00501 -0.00263 0.01859 -0.01106 -0.02446 0.01111 -0.01920 0.00279 -0.01463 0.01106 0.00061 0.01483 0.02245 0.03437 -0.00529 0.07677 -0.00171 0.02088 -0.02080 0.06376 -0.05210 0.04540 -0.09806 -0.00985 0.07479 -0.02287 -0.01065 -0.01658 0.04111 0.01492 -0.00521 -0.00807 0.00331 0.00685 0.02449 0.01057 -0.00668 0.02484 0.03080 -0.02283 -0.01457 -0.10540 -0.00760 0.01817 -0.00871 0.00169 0.00470 -0.00070 0.00686 -0.00086 0.00100 -0.00404 0.00072 0.00311 -0.01022 -0.03419 0.02835 -0.10255 -0.33197 -0.12130 -0.03848 -0.09192 -0.05781 -0.01154 -0.06559 0.19856 0.06995 0.05866 0.06166 0.19227 0.38668 0.06346 -0.61178 0.27438 -1.01728 0.35934 0.94478 -0.00397 0.23358 0.02871 -0.27740 -0.07408 -0.17583 -0.42839 -0.02548 0.11428 0.14742 0.06103 -0.28395 0.54075 0.39073 0.41609 0.12704 0.05138 0.06077 -0.09964 -0.08216 0.04265 0.04704 -0.05336 0.02383 0.17141 -0.14888 0.02962 -0.22123 0.02918 0.33280 -0.13753 -0.19680 0.43267 0.28654 -0.64863 -0.13756 0.27256 0.06989 0.12494 0.16640 -0.28109 -0.27805 0.25546 -0.06794 0.12832 0.18709 -0.39207 0.35522 -0.22109 -0.17309 0.41093 -0.39303 0.53472 -0.03161 0.13290 0.08672 -0.10129 0.01901 -0.37568 0.52526 -0.07548 -0.18941 -0.26639 0.97502 -0.29768 -0.46312 -0.64956 -0.46063 -0.13475 0.64529 0.97243 -0.25490 -0.67936 -0.21259 0.05843 0.17298 0.39512 -0.20383 0.36670 0.02132 0.23319 -0.39017 0.04396 0.37117 -0.17175 -0.36162 -0.82326 -0.45307 0.22815 0.44277 0.16100 -0.08068 -0.16442 -0.11575 0.21534 0.41168 0.03682 0.07502 0.26023 0.22758 0.30007 -0.43127 -0.19272 -0.32341 0.14422 0.08400 -0.09456 0.19845 -0.01641 -0.03510 0.38185 -1.59743 -0.06522 0.12427 -0.27651 -0.05251 -0.02909 -0.12421 -0.16283 0.24080 0.61700 0.45491 0.04850 0.26621 0.70775 -0.00605 -0.13141 -0.99538 -0.31879 -1.52872 -0.62875 -0.09920 -0.57193 0.03749 -0.08080 0.04916 -0.49016 0.07194 0.31767 0.04479 0.02284 -0.10450 0.47939 0.04753 -0.47374 -0.20254 -0.72537 -0.50842 0.58802 -0.34172 1.03389 -0.69663 0.52470 -0.10064 -0.26351 0.81870 0.18742 0.42871 -1.17526 0.40511 -0.06330 -0.20883 0.22526 -0.33002 -0.00620 0.11503 -0.05218 -0.03834 0.14706 -0.54733 -0.03093 -0.01461 -0.11976 0.04680 0.00960 -0.00521 -0.00689 0.00275 0.00449 -0.00208 -0.00738 -0.00109 -0.00470 -0.03099 -0.01329 0.00051 -0.02598 -0.06172 0.01430 -0.03295 -0.02867 -0.06312 -0.02017 0.00360 -0.02396 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 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 1.6540 -2.3377 0.7905 2.9707 -148.0419 -148.9140 -148.4225 -3.6702 3.0585 -5.0927 0.4176 -0.4545 0.0369 -3.6702 3.0585 -5.0927 57.7564 4.4259 -3.6487 34.2863 -37.7165 47.2422 44.6996 -0.5985 -1.0366 -30.9207 -8707.0677 -3790.6238 -1633.6738 -223.9002 299.5166 61.4934 -13.9785 92.8061 -31.2715 -2002.7897 -1620.1616 -925.0824 -139.2481 -27.5916 -23.3098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2448999999998 AuxInfo=1/0/N:19,15,16,17,12,13,14,25,20,21,22,23,11,8,10,18,6,24,7,5,9,4,3,1,2/E:(2,3,4)(5,6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOCCC3C3C3C3C3CC3CCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s5s6;s1s5s7;s7;s6s7;s3;s3;s3;s4;s4;s4;s10;s10;s18;s18;s20;s21;s2s22s23;s2;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s1;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927061 0.1248461 0.1049821 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= 301 301 302 302 303 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 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= 19631 LenP2D= 59652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.48D-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= 301 301 301 302 302 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1044.05458678467 -1044.24594958231 -0.191362797645 -1044.61431769792 -0.368368115606 -1044.62077920922 -0.006461511302 -1044.63830947983 -0.017530270609 -1044.63935662999 -0.001047150159 -1044.63940181344 -0.000045183454 -1044.63941831673 -0.000016503286 -1044.63976668158 -0.000348364849 -1044.63978171825 -0.000015036668 -1044.63977898496 0.000002733291 -1044.63978220220 -0.000003217244 -1044.63978227554 -0.000000073337 -1044.63978227670 -0.000000001162 -1044.63978227701 -0.000000000315 -1044.63978227699 0.000000000021 -1044.63978227707 -0.000000000077 -1044.63978228 17 1.040916796072e+03 -6.970697934401e+03 2.614864754042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. 6.50727175e-01 -9.19703892e-01 3.11001510e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001685496 0.036049283 -0.003204285 0.027043748 0.023471310 0.003835104 -0.020136656 0.037024492 0.012415376 -0.003352352 -0.009136697 0.002017170 -0.009099003 0.016448793 0.009929896 -0.029149986 -0.051927755 0.016538377 0.009262389 -0.018463343 -0.008680511 0.008359334 0.014813917 -0.005897862 -0.005059406 -0.023768551 0.006785741 0.008479832 0.003188580 -0.020446773 0.010740539 0.010084876 -0.003912565 -0.000434369 0.008420770 -0.002713081 -0.005032620 -0.002926360 -0.003374067 0.007146891 -0.009296793 0.000405005 0.002116385 -0.001988433 0.002247951 -0.000809751 -0.001790885 -0.003324994 -0.000081985 -0.000222541 0.000313787 -0.051868573 -0.004234187 -0.034321610 0.004633701 -0.001759385 0.001845544 0.020710882 0.013395848 0.007747330 0.013870872 -0.011643515 0.015206547 0.011363099 0.018193893 -0.003517831 -0.015033033 -0.018834605 0.000783752 -0.008482186 -0.009345476 0.000422825 0.014377911 -0.004420400 0.013269795 -0.004618777 0.001215657 0.003217354 0.002104729 0.009366549 -0.001918083 0.002772905 -0.004554686 -0.003933231 0.001651442 -0.005161059 0.003326493 0.000306827 0.006425993 0.000187652 -0.002864425 -0.005339115 -0.002863206 -0.004193954 -0.003601145 -0.004621697 -0.004129932 0.003678554 0.004678491 0.007372816 -0.001751469 -0.000874360 0.004213696 -0.000242377 -0.005449993 -0.006273056 0.002988456 0.000624376 0.001752995 -0.003292270 0.006578275 -0.003706542 -0.005854729 0.001325369 0.005648663 -0.000191066 -0.004432545 0.001348332 0.003589266 0.004962363 0.005957385 0.000135322 -0.003163038 -0.003067958 -0.005955511 0.002626273 -0.003684355 0.003759128 -0.003054309 0.000190922 -0.006473150 -0.000428069 0.000949577 0.004205897 0.004745708 -0.003704078 0.004488222 -0.002654938 -0.000095748 -0.005898408 0.003199281 0.004975573 0.001611663 -0.002863458 -0.005595188 0.000090765 -0.001673774 0.018305900 0.001035123 -0.003123424 -0.001995687 0.004394298 -0.006317760 -0.006531003 -0.002850950 -0.000675137 0.005765902 0.002928183 0.002228275 0.005289130 -0.001693408 0.004937522 -0.003309687 -0.008351578 -0.002450496 -0.007324960 -0.004614587 0.003186283 0.004608389 0.004579594 0.000303183 0.051927755 0.010830779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.67915370625 -1044.67911609651 0.000037609737 -1044.67911868262 -0.000002586108 -1044.67929383962 -0.000175156995 -1044.67930301049 -0.000009170876 -1044.67930128077 0.000001729722 -1044.67930324594 -0.000001965174 -1044.67930329690 -0.000000050960 -1044.67930329741 -0.000000000508 -1044.67930329739 0.000000000024 -1044.67930329747 -0.000000000077 -1044.67930330 11 1.039130594675e+03 -6.896748147575e+03 2.579022741674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797875 -18.770153 -9.971074 -9.955500 -9.946333 -9.919785 -9.916699 -9.914554 -9.913630 -9.912377 -9.912229 -9.910057 -9.905226 -9.903313 -9.896905 -9.893737 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2.775548 2.799058 2.571613 2.960393 2.858018 2.839977 2.714942 2.842840 2.804277 2.754169 2.800708 2.641385 2.789938 2.683675 2.710272 2.687940 2.765068 2.806290 2.596277 2.680611 2.817369 2.660869 2.683705 2.638958 2.830420 2.717260 2.697453 2.743926 2.768342 2.820560 2.938419 2.885465 2.858842 2.914850 2.663092 2.863022 2.912008 3.053497 3.182393 2.820568 3.093691 3.264358 3.059727 3.090104 3.023888 5.374874 5.183534 57.408138 57.408037 57.391132 57.407248 57.408514 57.406249 57.400290 57.400202 57.403471 57.398428 57.404715 57.399935 57.398057 57.403191 57.405335 57.392758 57.393051 57.394317 57.397342 57.398464 57.385650 57.399267 57.388648 105.841384 105.843027 1.039130594675D+03 PT10459.800S 2017-07-26T10:46:24.000+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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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 1.13218 0.85953 0.94016 0.88457 1.05523 1.13927 1.30608 0.23488 0.35341 0.50991 1.13220 0.85947 0.93890 0.88021 1.15504 1.17289 1.14757 0.32713 0.32469 0.29695 1.17434 0.81391 0.72278 0.53194 0.85686 0.86652 0.85722 0.01036 0.02330 0.00933 1.17435 0.81388 0.72378 0.52272 0.85743 0.86639 0.85582 0.02402 0.05611 0.00694 1.17428 0.81370 0.75140 0.40780 0.88217 0.93541 0.81681 -0.06931 -0.15991 0.08667 1.17429 0.81368 0.75030 0.39705 0.88896 0.91900 0.82565 -0.15604 -0.26787 0.04110 1.17425 0.81371 0.74598 0.37540 0.87658 0.93251 0.83290 -0.02700 -0.28454 0.13105 1.17425 0.81367 0.74481 0.61325 0.90993 0.92805 0.83466 0.24003 0.14324 0.25411 1.17427 0.81364 0.76284 0.35113 0.91487 0.81159 0.87150 0.19652 0.10897 0.15551 1.17421 0.81393 0.71038 0.71290 0.87882 0.90958 0.87793 0.05272 0.26593 0.09644 1.17423 0.81372 0.74614 0.55024 0.89901 0.93524 0.84068 0.21505 0.25986 0.19352 1.17426 0.81416 0.72554 0.71802 0.88260 0.92159 0.90315 0.18575 0.25172 0.21057 1.17425 0.81422 0.72531 0.70588 0.92841 0.89551 0.88686 0.23791 0.21059 0.16904 1.17426 0.81422 0.72565 0.70284 0.91373 0.89495 0.89860 0.20254 0.20553 0.20715 1.17426 0.81421 0.72723 0.69312 0.89951 0.90464 0.90789 0.18034 0.21736 0.21100 1.17425 0.81422 0.72711 0.69352 0.92038 0.90728 0.88498 0.22624 0.22161 0.15692 1.17424 0.81418 0.72517 0.71393 0.88624 0.92265 0.90643 0.17849 0.25474 0.20804 1.17431 0.81384 0.75334 0.34246 0.87238 0.90263 0.85275 -0.05741 -0.23445 -0.02618 1.17424 0.81423 0.72695 0.70301 0.93244 0.89103 0.89046 0.24418 0.18054 0.19424 1.17432 0.81401 0.74916 0.53998 0.89166 0.90515 0.85594 0.11653 0.18378 0.22641 1.17430 0.81386 0.74961 0.55295 0.89410 0.91078 0.84488 0.13408 0.19812 0.13675 1.17429 0.81407 0.74707 0.53859 0.90325 0.89985 0.84757 0.15254 0.16363 0.14114 1.17426 0.81401 0.74610 0.53383 0.89350 0.89935 0.87052 0.10224 0.15594 0.22683 1.17437 0.81399 0.77773 0.26542 0.79792 0.94047 0.83579 0.05174 -0.03698 0.04018 1.17427 0.81430 0.74875 0.67927 0.97439 0.82294 0.87064 0.22330 0.11469 0.14222 0.52630 0.17254 0.52160 0.26054 0.52372 0.23119 0.51604 0.26499 0.51595 0.25550 0.51633 0.26400 0.51563 0.27012 0.51605 0.27854 0.51299 0.22513 0.51371 0.23607 0.51558 0.27734 0.51572 0.27199 0.51555 0.27235 0.51805 0.27113 0.51453 0.25892 0.51760 0.26641 0.51566 0.27388 0.51440 0.25913 0.51549 0.25664 0.51571 0.26413 0.51564 0.26295 0.51791 0.26597 0.51482 0.25139 0.51346 0.25209 0.49085 0.13830 0.52136 0.23768 0.52145 0.23013 0.51599 0.23106 0.52040 0.22789 0.51683 0.26055 0.51665 0.25889 0.51642 0.23213 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 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.415237 -0.235075 0.133440 0.098559 0.360972 0.613878 0.429156 -0.656005 -0.160838 -0.492836 -0.627704 -0.787356 -0.747970 -0.739463 -0.729557 -0.726513 -0.784116 0.606335 -0.751312 -0.456936 -0.409429 -0.382000 -0.416568 0.339351 -0.564786 0.301158 0.217861 0.245084 0.218971 0.228550 0.219667 0.214247 0.205419 0.261879 0.250220 0.207081 0.212288 0.212093 0.210813 0.226547 0.215993 0.210464 0.226468 0.227872 0.220157 0.221410 0.216113 0.233789 0.234452 0.370844 0.240958 0.248420 0.252946 0.251708 0.222627 0.224459 0.251450 0.00000 -9.91979 -9.91670 -9.91455 -9.91363 -9.91238 -9.91223 -9.91006 -9.90523 -9.90331 -9.89691 -9.89374 -9.88925 -9.88845 -9.88401 -9.87689 -9.87660 -9.87601 -9.87050 -9.86104 -9.85915 -0.97346 -0.94871 -0.78845 -0.77221 -0.73679 -0.73459 -0.70754 -0.68720 -0.67704 -0.64761 -0.64518 -0.63215 -0.61042 -0.60804 -0.60083 -0.59381 -0.57683 -0.56046 -0.54326 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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 1.13228 0.85945 0.94220 0.90855 1.03141 1.12727 1.30273 0.23662 0.38028 0.51295 1.13233 0.85936 0.94542 0.90239 1.11551 1.25740 1.05599 0.32528 0.43948 0.23093 1.17439 0.81394 0.72319 0.53188 0.85630 0.84685 0.85483 -0.01283 0.05494 0.00981 1.17439 0.81393 0.72313 0.53322 0.85508 0.85244 0.85363 0.03497 0.05332 0.01113 1.17438 0.81377 0.74725 0.46361 0.87283 0.90694 0.80556 -0.10703 -0.12017 0.09768 1.17438 0.81381 0.74779 0.43663 0.87071 0.89815 0.81633 -0.13173 -0.25007 0.03234 1.17432 0.81381 0.74083 0.43818 0.87117 0.90777 0.82396 0.00427 -0.23289 0.11097 1.17433 0.81375 0.74162 0.65529 0.90269 0.90541 0.82104 0.24625 0.13982 0.26430 1.17441 0.81363 0.75848 0.45887 0.86760 0.80376 0.86419 0.12285 0.08843 0.15462 1.17428 0.81396 0.71240 0.68104 0.85617 0.89555 0.88248 0.05973 0.19351 0.11264 1.17432 0.81377 0.74230 0.61725 0.88599 0.91952 0.82775 0.17674 0.27243 0.23199 1.17427 0.81420 0.72466 0.71349 0.87739 0.91785 0.90379 0.16729 0.24269 0.21794 1.17427 0.81425 0.72369 0.71380 0.93690 0.87525 0.88873 0.25253 0.18024 0.17639 1.17427 0.81424 0.72419 0.70964 0.90900 0.90464 0.88523 0.20106 0.21833 0.19004 1.17429 0.81425 0.72602 0.70061 0.90176 0.88421 0.90774 0.19001 0.19023 0.21967 1.17429 0.81425 0.72605 0.69978 0.91361 0.91051 0.86990 0.21817 0.23072 0.14754 1.17426 0.81422 0.72399 0.71466 0.88149 0.91837 0.90187 0.18266 0.23571 0.20412 1.17438 0.81388 0.74528 0.44945 0.87284 0.82700 0.88852 -0.03741 0.06546 -0.18574 1.17425 0.81423 0.72466 0.71329 0.92548 0.86985 0.90830 0.24065 0.15872 0.22236 1.17439 0.81403 0.74911 0.55094 0.88260 0.82432 0.90655 0.08634 0.20618 0.21802 1.17438 0.81394 0.74949 0.56852 0.89649 0.81731 0.89678 0.11458 0.22763 0.08494 1.17434 0.81409 0.74817 0.55716 0.90622 0.83958 0.88122 0.14374 0.21180 0.07978 1.17432 0.81409 0.74510 0.54711 0.88514 0.83552 0.91608 0.06950 0.19557 0.17815 1.17448 0.81401 0.77605 0.33334 0.78222 0.84932 0.89365 0.02679 0.10508 -0.06698 1.17435 0.81432 0.74843 0.68802 0.96311 0.93743 0.73459 0.21853 0.18096 0.07832 0.52183 0.20232 0.51188 0.24967 0.51991 0.22784 0.51242 0.27510 0.51163 0.26958 0.51204 0.27222 0.51130 0.28094 0.51183 0.29002 0.50876 0.21948 0.50893 0.22973 0.51165 0.28849 0.51148 0.28213 0.51129 0.28239 0.51370 0.27056 0.51087 0.26859 0.51358 0.27145 0.51127 0.28323 0.51072 0.26642 0.51164 0.27114 0.51172 0.27127 0.51180 0.27099 0.51101 0.26803 0.51153 0.25263 0.51106 0.26197 0.47344 0.15597 0.51558 0.23856 0.51369 0.23172 0.51132 0.23619 0.51535 0.24305 0.51171 0.26671 0.51160 0.26518 0.51290 0.23998 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 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433734 -0.264093 0.146694 0.094770 0.345180 0.591654 0.347603 -0.664487 -0.106838 -0.381752 -0.662056 -0.753571 -0.736054 -0.730649 -0.708801 -0.704823 -0.751357 0.386335 -0.751787 -0.412468 -0.344054 -0.356105 -0.360578 0.312035 -0.538059 0.275855 0.238456 0.252252 0.212474 0.218789 0.215739 0.207758 0.198152 0.271755 0.261334 0.199853 0.206392 0.206322 0.215740 0.220547 0.214979 0.205492 0.222865 0.217216 0.217004 0.217211 0.220962 0.235832 0.226964 0.370589 0.245859 0.254587 0.252489 0.241603 0.221585 0.223223 0.247118 0.00000 7.34607254e-01 -8.20494137e-01 4.42291388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8672 -2.0855 1.1242 3.0165 -144.4511 -155.3881 -143.5044 0.6253 6.9374 -1.0792 3.3301 -7.6069 4.2768 0.6253 6.9374 -1.0792 77.5218 -1.3087 1.1737 3.4874 -7.8752 69.1129 68.3201 10.8580 -2.7800 -11.7959 -9196.1686 -3825.2158 -1714.4295 -677.1397 508.5374 -627.8348 -303.9797 147.5148 -338.6531 -2203.1174 -1633.6690 -932.4356 -142.7582 -12.8220 -191.3127 0 -1044.6793033 7.766E-9 1.89E-5 2.4758138,-5.6555377,3.1797238,0.464875,5.1577566,-0.8023683 C01 [X(C23H32O2)] 0.7346073 -0.8204941 0.4422914 @ -0.000004982 0.000032124 0.000018329 0.000012355 0.000018957 0.000006518 -0.000012212 0.000051971 0.000017269 0.000025302 0.000001438 0.000004371 0.000006999 -0.000031728 0.000016582 0.000010604 -0.000040769 -0.000035484 -0.000020688 0.000041342 0.000020211 -0.000013208 0.000065140 -0.000001091 0.000022114 -0.000008455 -0.000031509 0.000097938 0.000014129 -0.000049504 -0.000003277 -0.000031636 0.000014335 -0.000012294 -0.000020367 -0.000015002 0.000017471 -0.000043656 -0.000002695 0.000011138 -0.000016342 -0.000004201 -0.000000409 -0.000002796 -0.000021186 0.000016518 -0.000003812 -0.000010546 -0.000005176 -0.000003523 0.000014493 -0.000039320 0.000001793 -0.000011846 -0.000037942 0.000014554 0.000041960 -0.000030653 -0.000005262 -0.000026462 -0.000000071 0.000015146 0.000037825 0.000023561 -0.000012938 0.000026902 0.000013124 0.000007952 0.000032223 -0.000017976 -0.000001178 -0.000013396 -0.000029171 -0.000013965 0.000013713 0.000004148 0.000002393 0.000008802 -0.000032368 0.000030112 -0.000005895 -0.000004046 -0.000006934 -0.000020072 -0.000007428 -0.000012761 0.000008834 -0.000007465 0.000002617 0.000002877 -0.000006479 -0.000005400 0.000002793 -0.000015824 -0.000006522 -0.000005416 -0.000000195 -0.000002364 0.000010381 0.000016397 0.000017355 -0.000001680 0.000001767 0.000007480 -0.000002360 -0.000005112 -0.000005253 0.000000290 -0.000008328 -0.000017196 0.000013953 -0.000006444 -0.000002367 -0.000007890 0.000008939 -0.000009538 -0.000006438 0.000001790 0.000001641 -0.000001976 0.000024704 0.000003123 -0.000017238 -0.000000758 0.000000346 -0.000001937 -0.000000689 0.000010024 -0.000009157 -0.000000889 -0.000004004 -0.000012711 0.000000973 0.000005635 0.000001469 -0.000023392 -0.000012656 -0.000008912 0.000009164 -0.000015523 -0.000005211 0.000016720 0.000004126 -0.000005927 -0.000002180 0.000004514 -0.000002642 -0.000036763 -0.000007659 -0.000006502 0.000006006 -0.000004496 0.000010468 0.000011134 -0.000014214 -0.000013107 0.000000144 0.000016553 -0.000000714 0.000021238 -0.000011255 0.000017289 -0.000000712 0.000001264 0.000002474 -0.000008114 -0.000001864 0.000003482 0.000014315 0.000004703 0.000010864 308.2448999999998 AuxInfo=1/0/N:19,15,16,17,12,13,14,25,20,21,22,23,11,8,10,18,6,24,7,5,9,4,3,1,2/E:(2,3,4)(5,6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOCCC3C3C3C3C3CC3CCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s5s6;s1s5s7;s7;s6s7;s3;s3;s3;s4;s4;s4;s10;s10;s18;s18;s20;s21;s2s22s23;s2;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s1;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000100046 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:19,15,16,17,12,13,14,25,20,21,22,23,11,8,10,18,6,24,7,5,9,4,3,1,2/E:(2,3,4)(5,6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOCCC3C3C3C3C3CC3CCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s5s6;s1s5s7;s7;s6s7;s3;s3;s3;s4;s4;s4;s10;s10;s18;s18;s20;s21;s2s22s23;s2;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s1;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6360.inp" -scrdir="/scratch/" chk=000100046-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100046 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000332 0.000093 0.078467 0.022930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.027043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.9154487650 314 728 314 93 93 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 C23H32O2 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 0 308.2448999999998 AuxInfo=1/0/N:19,15,16,17,12,13,14,25,20,21,22,23,11,8,10,18,6,24,7,5,9,4,3,1,2/E:(2,3,4)(5,6,7)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:57OOCCC3C3C3C3C3CC3CCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s5s6;s1s5s7;s7;s6s7;s3;s3;s3;s4;s4;s4;s10;s10;s18;s18;s20;s21;s2s22s23;s2;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s19;s1;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927061 0.1248461 0.1049821 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= 19631 LenP2D= 59652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.48D-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= 301 301 301 301 301 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1044.14224509247 -1044.31517680673 -0.172931714257 -1044.65294635523 -0.337769548504 -1044.66291073526 -0.009964380032 -1044.67796407251 -0.015053337246 -1044.67915050723 -0.001186434723 -1044.67921202060 -0.000061513365 -1044.67922436104 -0.000012340441 -1044.67927072386 -0.000046362820 -1044.67928209526 -0.000011371398 -1044.67927918569 0.000002909566 -1044.67928264530 -0.000003459607 -1044.67928273643 -0.000000091135 -1044.67928273760 -0.000000001172 -1044.67928273774 -0.000000000131 -1044.67928273783 -0.000000000096 -1044.67928273783 0.000000000003 -1044.67928274 17 1.039130571918e+03 -6.896747975602e+03 2.579022672182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 939523208 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= 730000000 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= 2.06D-14 1.00D-09 XBig12= 4.79D+02 1.09D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.23D+02 1.67D+00. 171 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 4.65D-01 6.37D-02. 171 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.97D-04 1.16D-03. 85 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.15D-08 7.94D-06. 5 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.10D-12 7.27D-08. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.13D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 777 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.270 16.608 244.698 -2.713 1.756 219.788 522.734 46.858 417.905 -27.726 -7.550 411.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11738.800S 2017-07-26T11:35:56.000+02:00 -18.79788 -18.77018 -9.97107 -9.95551 -9.94634 -9.91977 -9.91670 -9.91455 -9.91363 -9.91238 -9.91223 -9.91006 -9.90522 -9.90331 -9.89690 -9.89373 -9.88924 -9.88844 -9.88400 -9.87689 -9.87661 -9.87602 -9.87050 -9.86103 -9.85915 -0.97347 -0.94872 -0.78844 -0.77221 -0.73679 -0.73459 -0.70754 -0.68720 -0.67704 -0.64762 -0.64518 -0.63215 -0.61042 -0.60804 -0.60083 -0.59380 -0.57683 -0.56046 -0.54327 -0.53632 -0.51855 -0.48862 -0.48351 -0.47257 -0.45701 -0.44285 -0.42568 -0.42128 -0.41746 -0.40961 -0.40594 -0.39295 -0.38626 -0.38404 -0.38245 -0.37686 -0.37205 -0.37166 -0.36911 -0.35934 -0.35616 -0.34769 -0.34180 -0.33761 -0.33237 -0.32490 -0.32337 -0.31617 -0.31553 -0.31201 -0.31052 -0.30994 -0.30492 -0.29991 -0.29536 -0.28636 -0.28471 -0.28155 -0.27717 -0.27241 -0.27205 -0.26316 -0.25762 -0.24909 -0.23532 -0.20675 -0.19569 -0.17701 -0.04809 -0.03723 -0.02029 -0.01469 0.03871 0.06344 0.07452 0.08590 0.08737 0.08933 0.09455 0.09896 0.09998 0.11253 0.11939 0.12251 0.12492 0.12980 0.13230 0.13369 0.13578 0.13852 0.14595 0.14894 0.15207 0.15509 0.15790 0.16309 0.16355 0.16426 0.16676 0.16936 0.17230 0.17694 0.17877 0.18092 0.18263 0.18606 0.18809 0.18899 0.19087 0.19393 0.20213 0.20684 0.21200 0.21812 0.22446 0.22561 0.22938 0.22997 0.23385 0.24160 0.24265 0.25241 0.25566 0.25953 0.26327 0.26888 0.27873 0.28586 0.28788 0.29031 0.29268 0.29448 0.29684 0.30052 0.30589 0.30853 0.31173 0.31930 0.32496 0.32728 0.33818 0.34077 0.34670 0.35249 0.35568 0.36283 0.36631 0.37084 0.37721 0.38180 0.38688 0.38931 0.39404 0.39424 0.39632 0.40210 0.40551 0.40706 0.41010 0.41908 0.42390 0.42650 0.43319 0.43702 0.44069 0.44927 0.45918 0.46452 0.47151 0.47526 0.47775 0.48839 0.50103 0.50335 0.51658 0.52215 0.53269 0.53777 0.54561 0.55656 0.56733 0.57882 0.59095 0.59743 0.60691 0.61774 0.62350 0.62664 0.63692 0.64215 0.64841 0.66846 0.67443 0.67610 0.70082 0.71970 0.72151 0.73650 0.76894 0.78089 0.78621 0.80928 0.81949 0.84155 0.84954 0.86453 0.89596 0.90834 0.91380 0.91879 0.94170 0.95487 0.95694 0.97194 0.97563 0.99031 0.99369 0.99982 1.02742 1.04159 1.04483 1.04975 1.05276 1.06146 1.07251 1.07911 1.08227 1.08793 1.09859 1.10452 1.10867 1.11117 1.12008 1.12692 1.13264 1.14612 1.15573 1.16168 1.16452 1.17409 1.17750 1.19198 1.19483 1.19926 1.21100 1.22029 1.24554 1.25795 1.26394 1.26805 1.28146 1.29492 1.30491 1.32083 1.35721 1.38647 1.41094 1.42754 1.45361 1.49996 1.53750 1.57138 1.79088 1.79993 22.31381 22.39708 22.50748 22.54752 22.57200 22.57630 22.59981 22.60968 22.63403 22.63849 22.65268 22.65360 22.66039 22.66558 22.67546 22.71059 22.71410 22.72977 22.74422 22.76973 22.77949 22.79371 22.85919 41.55596 41.57421 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 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433698 -0.264103 0.146645 0.094525 0.345861 0.591527 0.347810 -0.664997 -0.107345 -0.381824 -0.661739 -0.753634 -0.736065 -0.730734 -0.708613 -0.704802 -0.751362 0.386159 -0.751779 -0.412279 -0.343894 -0.356141 -0.360648 0.312166 -0.538194 0.275935 0.238477 0.252179 0.212502 0.218834 0.215763 0.207759 0.198169 0.271783 0.261377 0.199879 0.206399 0.206284 0.215692 0.220526 0.214972 0.205510 0.222858 0.217210 0.217029 0.217240 0.220937 0.235832 0.226951 0.370635 0.245828 0.254496 0.252492 0.241594 0.221620 0.223259 0.247140 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 C C C C C C C C C C C C C C C C C C C C C C C -0.063063 -0.264103 0.146645 0.094525 0.345861 0.591527 0.347810 -0.389062 -0.107345 -0.143347 -0.409560 -0.106536 -0.058353 -0.063080 -0.066112 -0.061462 -0.099883 0.386159 -0.068059 -0.166451 -0.089398 -0.103650 -0.119055 0.312166 0.153825 0.00000 5.43874960e-01 -7.73565729e-01 7.17846526e-01 3.22269608e+02 1.66077904e+01 2.44697923e+02 -2.71305027e+00 1.75614651e+00 2.19788327e+02 -7.7815 -1.4123 -0.0004 0.0002 0.0006 8.9893 21.9016 27.2590 34.3364 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 21.7780 27.0843 34.2049 40.9531 58.5468 73.8489 102.5501 114.2681 123.2480 134.3021 142.2276 179.0500 194.6005 203.4252 214.2840 227.1077 244.1172 248.1419 253.7152 256.5321 260.0345 269.4590 272.7989 298.6681 306.4132 316.3249 321.8002 324.2045 329.3035 329.7814 357.2985 362.6888 394.4313 399.0294 412.1351 425.1263 437.8622 440.5126 466.4456 497.4075 504.7928 509.3861 532.3630 544.5159 561.8323 616.0888 629.0847 647.2506 655.1029 710.5646 715.2614 731.9285 776.1848 784.3318 797.5268 811.6856 821.2432 836.4344 886.3949 902.2116 911.2431 911.4879 918.6035 926.0119 928.7579 932.8113 942.2915 948.1142 949.8617 967.0011 986.3441 995.8549 1005.9182 1018.8837 1021.8927 1025.7227 1033.4521 1056.5170 1071.3648 1110.6954 1113.0321 1123.2185 1155.4518 1158.2165 1176.8163 1182.2196 1196.6316 1202.8430 1204.3427 1216.2425 1219.3535 1231.1262 1243.6040 1253.7047 1266.3282 1293.2113 1295.9660 1311.8978 1319.2463 1367.5749 1370.3437 1371.6697 1374.0410 1378.2692 1384.7965 1387.9387 1395.3873 1401.7651 1416.7936 1419.5228 1437.2336 1445.0588 1455.1318 1458.9465 1464.8426 1468.3668 1468.3793 1473.3934 1473.6348 1475.4175 1476.8968 1478.4543 1480.8021 1483.6568 1485.7977 1489.5155 1496.3690 1497.9225 1505.6836 1577.8599 1593.7442 1608.4412 1619.7865 2945.5419 2961.1856 2968.7150 2969.7954 2970.1742 2972.1010 2975.9141 2976.6776 2981.8253 3049.5406 3058.2534 3061.2558 3063.6207 3064.2965 3067.4669 3068.8763 3070.4636 3073.0744 3076.3082 3079.0111 3080.5273 3083.6683 3105.9452 3110.2483 3115.2561 3126.9873 3130.3707 3143.3294 3161.2808 3167.3121 3190.3237 3424.0541 4.0431 3.0370 3.9277 3.5673 2.9043 3.5972 3.9073 3.7357 3.3870 3.6955 3.6902 3.2510 1.9449 1.3203 1.1622 1.8761 1.1468 2.4509 1.8158 2.0396 1.3100 1.8788 2.4635 1.2642 2.5752 1.2757 2.3120 2.8902 1.8162 1.6675 2.6447 2.6035 2.7987 2.8986 2.9123 3.6477 3.7224 3.6391 3.3330 2.9596 1.1258 4.1306 2.8467 2.5181 3.9021 3.8789 6.4728 4.2740 4.1710 3.4821 5.0280 3.8055 4.7805 3.7644 4.2169 3.0546 1.3309 1.5346 2.7909 1.6277 2.8124 1.5281 1.7012 1.5205 1.6857 1.6757 1.2072 1.2208 1.3435 1.3520 7.9398 2.5097 2.0026 1.4054 1.4081 1.3791 1.3777 1.6694 2.5506 1.3700 1.2603 2.6599 1.5924 1.7189 1.3357 1.7685 2.1704 2.9873 2.9588 2.7711 2.7547 3.3768 2.0433 2.4517 1.5927 1.5357 2.1372 1.3853 1.9895 1.1917 1.2961 1.2126 1.1995 3.4786 2.8610 1.3785 1.2406 1.2112 3.2590 3.3777 1.1772 2.2359 1.0484 1.0530 1.0490 1.0583 1.0634 1.0867 1.0764 1.0633 1.0486 1.0597 1.1125 1.1204 1.0577 1.0519 1.0758 2.1787 1.0617 6.9077 6.3587 5.8708 6.3080 1.0821 1.0330 1.0350 1.0347 1.0346 1.0363 1.0359 1.0369 1.0351 1.1040 1.1000 1.0993 1.0998 1.0998 1.0998 1.1007 1.0984 1.0984 1.0993 1.0989 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