Gaussian 09 GINC-KIMIK2028 CBGUSER 000054508 EM64L-G09RevD.01 20-May-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 316.2255999999998 0 1 AuxInfo=1/0/N:21,17,14,10,24,25,8,9,13,22,23,6,7,11,16,12,20,18,19,15,5,4,3,2,1/E:(7,8)(12,13)/CRV:5.3,6.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;;s13;s1s3s5;s2s13;s14;;s5s18;s2s18;s17;s18;s19;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s5;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27879.inp" -scrdir="/scratch/" chk=000054508.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 000054508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 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 1 1 15.9949146 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 12 15 16 20 15 6 7 11 15 19 50 8 26 27 9 28 29 10 30 31 10 32 33 34 35 12 36 37 38 39 14 16 40 41 17 42 43 44 45 21 46 47 19 20 22 23 48 49 51 52 53 24 54 25 55 25 56 57 1.4216 1.3743 1.4211 1.4214 1.225 1.4697 1.4696 1.4627 1.3813 1.4135 1.0159 1.5297 1.097 1.098 1.5294 1.0982 1.0948 1.5244 1.0958 1.0975 1.5244 1.0975 1.0958 1.0955 1.097 1.5203 1.0988 1.0981 1.0946 1.0971 1.527 1.522 1.0972 1.0974 1.5284 1.0969 1.0967 1.0963 1.0964 1.5204 1.0963 1.0961 1.395 1.4944 1.395 1.3949 1.0967 1.0969 1.0948 1.0947 1.0944 1.3948 1.0868 1.3948 1.0804 1.3947 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 12 16 6 6 7 15 15 19 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 12 12 36 1 1 1 11 11 38 14 14 14 16 16 40 13 13 13 17 17 42 1 1 3 2 2 2 13 13 44 14 14 14 21 21 46 19 19 20 5 5 18 2 2 2 18 18 48 17 17 17 51 51 52 18 18 24 19 19 25 22 22 25 23 23 24 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 20 7 11 11 19 50 50 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 3 5 5 13 44 45 44 45 45 21 46 47 46 47 47 20 22 22 18 23 23 18 48 49 48 49 49 51 52 53 52 53 53 24 54 54 25 55 55 25 56 56 24 57 57 116.4467 111.5389 111.1859 110.4746 110.4714 128.0029 115.4723 116.5241 111.1488 109.9231 110.7895 107.8478 109.6851 107.3268 111.147 110.834 111.1067 109.3428 107.1045 107.1509 111.3154 109.7434 109.5645 109.71 109.4546 106.9518 111.3389 109.5706 109.7578 109.4626 109.6594 106.9493 110.4587 110.0972 109.4942 110.1025 109.5062 107.1174 110.6761 110.4778 112.3525 106.816 110.9688 105.277 108.7462 108.2588 109.2476 111.4859 110.1264 108.9307 111.6781 110.2622 110.2891 109.2105 109.3893 105.837 111.3402 109.516 109.6452 109.467 109.6572 107.1195 123.1403 109.1102 127.7495 108.8646 109.4974 109.5711 110.0727 109.9871 108.8357 111.4974 109.8398 109.8896 109.2291 109.0587 107.224 121.1664 119.9946 118.839 120.8588 119.1487 119.9925 109.2795 108.8372 110.2 110.8021 109.1983 108.5152 111.0114 110.9911 110.2622 108.3072 108.0754 108.0873 120.001 120.9448 119.0541 120.0074 124.5588 115.4338 120.0052 120.0048 119.99 119.9993 120.0842 119.9164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 15 15 15 12 12 20 20 20 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 19 19 50 50 15 15 50 50 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 16 16 16 40 40 40 41 41 41 14 14 14 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 46 46 46 47 47 47 20 20 22 22 19 19 19 22 22 22 19 19 20 20 5 5 18 18 18 18 54 54 19 19 55 55 22 22 56 56 1 1 1 1 1 2 2 2 2 2 2 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 15 15 16 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 38 39 3 5 13 44 45 18 48 49 8 26 27 8 26 27 9 28 29 9 28 29 12 36 37 12 36 37 1 3 1 3 18 23 18 23 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 1 38 39 1 38 39 1 38 39 17 42 43 17 42 43 17 42 43 2 44 45 2 44 45 2 44 45 21 46 47 21 46 47 21 46 47 51 52 53 51 52 53 51 52 53 5 23 5 23 2 48 49 2 48 49 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 57 -179.9941 58.7229 -59.77 -0.0029 179.9653 179.1586 -60.4611 58.8382 -179.9969 58.8809 -60.003 -58.9686 -178.2932 63.2532 177.9997 58.6751 -59.7785 58.9561 -62.8589 178.1221 -178.0103 60.1747 -58.8444 -158.2358 -40.1361 77.1008 78.3177 -163.5826 -46.3457 179.9971 -0.0366 -0.3164 179.6499 179.9874 0.0023 0.3036 -179.6814 55.8181 177.4646 -65.3862 176.3753 -61.9782 55.171 -67.0418 54.6047 171.7538 -55.8035 65.4303 -177.4116 66.876 -171.8903 -54.7321 -177.3377 -56.1039 61.0542 -52.3244 -174.1358 68.3478 -173.9904 64.1982 -53.3181 68.9441 -52.8673 -170.3836 52.3262 174.1345 -68.3389 -68.9706 52.8377 170.3643 173.9916 -64.2001 53.3265 179.2585 -61.4561 59.5801 58.9478 178.2331 -60.7306 -55.2949 63.9905 -174.9733 -178.2811 -57.0777 60.189 -56.6679 64.5355 -178.1978 59.8593 -178.9373 -61.6706 179.3672 59.3424 -60.5696 57.1482 -62.8766 177.2115 -58.256 -178.2808 61.8072 178.6154 -60.1588 57.5707 57.3833 178.6091 -63.6614 -59.8618 61.364 179.0935 -60.339 60.1766 179.9197 178.0803 -61.4041 58.339 61.1892 -178.2952 -58.5521 0.0096 179.9945 -179.9967 -0.0118 44.9979 164.9189 -75.6096 -134.9958 -15.0748 104.3966 0.0057 179.8852 179.9995 -0.121 -179.9998 -0.0085 0.015 -179.9936 -0.0028 179.9679 -179.8846 0.0861 -0.0122 -179.9976 179.9957 0.0103 0.0061 179.9916 -179.9647 0.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 342 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= 17773 LenP2D= 52187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00298 0.00380 0.00414 0.00495 0.00519 0.00618 0.00633 0.00650 0.01014 0.01062 0.01266 0.01316 0.01601 0.01710 0.01788 0.01938 0.02011 0.02034 0.02150 0.02154 0.02157 0.02157 0.02166 0.02181 0.02265 0.02365 0.03098 0.03558 0.03571 0.03640 0.04104 0.04263 0.04402 0.04507 0.04555 0.04857 0.04880 0.04911 0.04982 0.05084 0.05420 0.05492 0.05555 0.05580 0.05607 0.05652 0.05663 0.05792 0.05943 0.06139 0.06701 0.06801 0.07278 0.07533 0.07961 0.08011 0.08050 0.08320 0.08369 0.08422 0.08549 0.08906 0.09084 0.09172 0.09288 0.11123 0.11254 0.11617 0.11991 0.12164 0.12238 0.12257 0.12392 0.12627 0.13549 0.13677 0.14447 0.14874 0.15139 0.15691 0.15979 0.15998 0.16001 0.16003 0.16005 0.16012 0.16065 0.17970 0.21208 0.21369 0.21856 0.21906 0.21947 0.21989 0.22184 0.22290 0.22471 0.23014 0.23693 0.24397 0.24594 0.24913 0.25364 0.27062 0.28210 0.29075 0.29123 0.29519 0.29628 0.29825 0.30171 0.30375 0.30521 0.32159 0.33221 0.33771 0.33817 0.33894 0.33903 0.33944 0.33958 0.33968 0.33996 0.34009 0.34015 0.34024 0.34041 0.34051 0.34077 0.34090 0.34104 0.34110 0.34134 0.34146 0.34160 0.34204 0.34244 0.34261 0.34275 0.34278 0.34342 0.34467 0.34627 0.34893 0.35181 0.35262 0.35303 0.36126 0.36550 0.37352 0.39766 0.41656 0.42331 0.42411 0.44903 0.45511 0.45996 0.46445 0.46699 0.47845 0.49514 0.55352 0.66267 0.91837 RFO step: Lambda=-2.50232192D-08. 1 2 3 0.00096533 0.00000118 0.00000000 0.00000030 0.00000002 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 A105 A106 A107 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 D143 D144 D145 D146 D147 D148 2.80604 2.67152 2.78736 2.80359 2.37733 2.80683 2.80833 2.79987 2.60660 2.67972 1.95907 2.91458 2.09016 2.12303 2.91406 2.12310 2.08849 2.92128 2.09226 2.09222 2.92133 2.09192 2.09208 2.09077 2.09789 2.89985 2.08892 2.11179 2.08697 2.08576 2.92195 2.89373 2.09169 2.09422 2.92164 2.09793 2.09801 2.10062 2.10433 2.91711 2.09570 2.09544 2.70597 2.86603 2.66947 2.68202 2.09479 2.10699 2.09086 2.09085 2.08882 2.67002 2.07328 2.66565 2.06397 2.67027 2.06906 2.07070 2.01156 1.97000 1.94458 1.97388 1.96864 2.22922 2.05354 1.99299 1.93643 1.89015 1.94250 1.91925 1.90092 1.87356 1.93944 1.93094 1.90118 1.90412 1.91744 1.86943 1.93353 1.90920 1.89595 1.93220 1.91152 1.88032 1.93165 1.89831 1.90860 1.91299 1.93158 1.87969 1.92129 1.92924 1.90812 1.92950 1.90782 1.86693 1.92825 1.89969 1.96632 1.89213 1.90703 1.86811 1.84961 1.90378 1.91378 1.96636 1.93854 1.89107 1.95982 1.92002 1.91759 1.90036 1.89810 1.86536 1.96664 1.91572 1.91367 1.90395 1.90363 1.85694 2.15805 1.87958 2.24555 1.88345 1.90577 1.91125 1.93966 1.93461 1.88894 1.96962 1.90373 1.90513 1.91344 1.91327 1.85511 2.12296 2.07462 2.08246 2.04367 2.14534 2.09403 1.92914 1.91129 1.88259 1.92567 1.92644 1.88773 1.93833 1.93770 1.94471 1.87843 1.88067 1.88122 2.11798 2.07525 2.08987 2.09138 2.07832 2.11346 2.07973 2.09876 2.10469 2.10799 2.07969 2.09546 3.03756 0.91627 -1.15203 -0.00669 3.13346 3.04578 -1.12707 0.93834 -3.04372 1.11440 -0.93616 -1.02935 -3.13729 1.09039 3.01470 0.90676 -1.14874 1.02969 -1.08826 -3.13875 -3.01156 1.15367 -0.89681 -2.62658 -0.55090 1.51820 1.43001 -2.77749 -0.70839 3.09208 -0.05106 0.08959 -3.05354 2.99850 -0.16226 -0.27814 2.84429 0.98690 3.12162 -1.11344 3.07755 -1.07092 0.97721 -1.15706 0.97765 3.02578 -0.98445 1.11804 -3.11675 1.14913 -3.03156 -0.98317 -3.08963 -0.98713 1.06125 -0.94207 -3.07869 1.15387 -3.06331 1.08326 -0.96737 1.14897 -0.98765 -3.03828 0.93965 3.07612 -1.15647 -1.15407 0.98240 3.03299 3.05845 -1.08827 0.96233 -3.10512 -1.02454 1.10072 1.09779 -3.10481 -0.97955 -0.93240 1.14818 -3.00975 3.12849 -1.02911 1.00478 -1.03528 1.09030 3.12419 1.01366 3.13925 -1.11005 -3.12548 1.06866 -1.03272 1.02708 -1.06197 3.11984 -0.99951 -3.08856 1.09325 -3.13674 -1.00557 1.01450 1.01422 -3.13780 -1.11773 -1.00734 1.12382 -3.13929 -1.04597 1.04334 3.14041 3.11152 -1.08236 1.01472 1.08140 -3.11249 -1.01541 -0.14228 3.01788 3.08517 -0.03786 0.84355 2.96012 -1.23766 -2.38427 -0.26771 1.81769 0.03084 -3.12425 -3.02692 0.10117 -3.10425 0.04474 0.01765 -3.11654 -0.00328 3.13638 -3.13126 0.00840 0.01048 -3.14130 -3.13866 -0.00726 -0.01778 3.13408 3.12575 -0.00557 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00005 -0.00005 0.00003 -0.00010 0.00013 -0.00008 -0.00005 -0.00004 -0.00004 0.00012 -0.00007 0.00007 -0.00006 0.00000 0.00001 0.00009 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00005 -0.00008 0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00003 0.00006 0.00001 -0.00009 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00014 -0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00135 -0.00145 -0.00149 0.00083 0.00085 0.00135 0.00139 0.00143 -0.00003 0.00002 0.00000 0.00004 0.00006 0.00008 0.00011 0.00013 0.00014 -0.00006 -0.00005 -0.00007 -0.00014 -0.00014 -0.00015 0.00016 0.00004 -0.00006 0.00021 0.00010 -0.00001 0.00020 0.00023 0.00046 0.00049 0.00022 0.00023 -0.00004 -0.00003 0.00002 0.00005 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00012 -0.00011 -0.00007 -0.00013 -0.00012 -0.00008 -0.00015 -0.00014 0.00003 0.00008 0.00008 0.00002 0.00008 0.00008 0.00002 0.00008 0.00008 -0.00049 -0.00050 -0.00037 -0.00040 -0.00041 -0.00028 -0.00032 -0.00033 -0.00020 -0.00014 -0.00019 -0.00016 -0.00006 -0.00012 -0.00008 -0.00007 -0.00012 -0.00009 0.00071 0.00068 0.00067 0.00068 0.00066 0.00065 0.00066 0.00064 0.00063 0.00004 0.00003 0.00007 0.00009 0.00008 0.00012 0.00007 0.00006 0.00010 0.00009 0.00012 0.00011 0.00010 0.00013 0.00012 0.00006 0.00009 0.00008 0.00001 0.00001 -0.00006 -0.00007 -0.00002 0.00001 -0.00005 0.00006 0.00008 0.00002 0.00004 -0.00003 -0.00003 -0.00011 0.00003 -0.00011 0.00004 -0.00010 0.00001 -0.00001 0.00009 0.00006 0.00002 -0.00006 0.00016 0.00008 -0.00004 0.00004 -0.00002 0.00006 2.80613 2.67154 2.78738 2.80355 2.37730 2.80679 2.80833 2.79983 2.60663 2.67974 1.95900 2.91460 2.09017 2.12304 2.91409 2.12310 2.08849 2.92130 2.09226 2.09224 2.92134 2.09193 2.09209 2.09077 2.09792 2.89988 2.08894 2.11182 2.08696 2.08576 2.92196 2.89373 2.09169 2.09424 2.92166 2.09793 2.09801 2.10064 2.10434 2.91713 2.09570 2.09544 2.70589 2.86609 2.66950 2.68202 2.09480 2.10701 2.09087 2.09086 2.08883 2.67002 2.07328 2.66568 2.06397 2.67031 2.06907 2.07070 2.01155 1.96985 1.94458 1.97383 1.96862 2.22923 2.05348 1.99301 1.93645 1.89012 1.94252 1.91924 1.90092 1.87355 1.93947 1.93094 1.90120 1.90409 1.91741 1.86943 1.93351 1.90920 1.89592 1.93223 1.91154 1.88031 1.93163 1.89832 1.90859 1.91299 1.93160 1.87967 1.92127 1.92927 1.90810 1.92954 1.90779 1.86692 1.92830 1.89964 1.96636 1.89203 1.90716 1.86803 1.84957 1.90374 1.91373 1.96648 1.93847 1.89114 1.95975 1.92003 1.91760 1.90045 1.89808 1.86535 1.96664 1.91569 1.91370 1.90393 1.90363 1.85697 2.15810 1.87951 2.24558 1.88343 1.90578 1.91126 1.93970 1.93455 1.88896 1.96960 1.90373 1.90512 1.91344 1.91326 1.85514 2.12298 2.07462 2.08245 2.04369 2.14527 2.09407 1.92916 1.91134 1.88260 1.92558 1.92646 1.88772 1.93834 1.93772 1.94469 1.87844 1.88065 1.88121 2.11798 2.07527 2.08986 2.09136 2.07847 2.11334 2.07973 2.09877 2.10468 2.10798 2.07971 2.09545 3.03621 0.91482 -1.15352 -0.00586 3.13431 3.04713 -1.12567 0.93977 -3.04375 1.11443 -0.93616 -1.02930 -3.13722 1.09047 3.01481 0.90689 -1.14860 1.02963 -1.08832 -3.13881 -3.01171 1.15354 -0.89696 -2.62642 -0.55086 1.51814 1.43023 -2.77740 -0.70840 3.09228 -0.05083 0.09005 -3.05305 2.99872 -0.16203 -0.27818 2.84426 0.98693 3.12167 -1.11340 3.07755 -1.07089 0.97722 -1.15708 0.97767 3.02578 -0.98443 1.11807 -3.11675 1.14916 -3.03152 -0.98316 -3.08963 -0.98713 1.06123 -0.94212 -3.07880 1.15376 -3.06337 1.08312 -0.96750 1.14888 -0.98780 -3.03842 0.93968 3.07620 -1.15639 -1.15405 0.98247 3.03307 3.05847 -1.08819 0.96241 -3.10561 -1.02504 1.10035 1.09739 -3.10522 -0.97983 -0.93273 1.14784 -3.00995 3.12835 -1.02930 1.00462 -1.03535 1.09019 3.12411 1.01359 3.13913 -1.11014 -3.12478 1.06934 -1.03205 1.02776 -1.06131 3.12048 -0.99885 -3.08792 1.09388 -3.13670 -1.00554 1.01457 1.01431 -3.13772 -1.11761 -1.00727 1.12389 -3.13919 -1.04588 1.04346 3.14053 3.11162 -1.08223 1.01484 1.08146 -3.11239 -1.01532 -0.14227 3.01789 3.08511 -0.03792 0.84354 2.96013 -1.23772 -2.38422 -0.26762 1.81771 0.03088 -3.12429 -3.02695 0.10106 -3.10422 0.04463 0.01768 -3.11665 -0.00327 3.13637 -3.13117 0.00846 0.01050 -3.14136 -3.13850 -0.00717 -0.01782 3.13413 3.12573 -0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003824 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.328376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 12 15 16 20 15 6 7 11 15 19 50 8 26 27 9 28 29 10 30 31 10 32 33 34 35 12 36 37 38 39 14 16 40 41 17 42 43 44 45 21 46 47 19 20 22 23 48 49 51 52 53 24 54 25 55 25 56 57 1.4849 1.4137 1.475 1.4836 1.258 1.4853 1.4861 1.4816 1.3794 1.418 1.0367 1.5423 1.1061 1.1235 1.5421 1.1235 1.1052 1.5459 1.1072 1.1072 1.5459 1.107 1.1071 1.1064 1.1102 1.5345 1.1054 1.1175 1.1044 1.1037 1.5462 1.5313 1.1069 1.1082 1.5461 1.1102 1.1102 1.1116 1.1136 1.5437 1.109 1.1089 1.4319 1.5166 1.4126 1.4193 1.1085 1.115 1.1064 1.1064 1.1054 1.4129 1.0971 1.4106 1.0922 1.413 1.0949 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 A107 12 16 6 6 7 15 15 19 4 4 4 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 10 10 32 8 8 8 9 9 34 4 4 4 12 12 36 1 1 1 11 11 38 14 14 14 16 16 40 13 13 13 17 17 42 1 1 3 2 2 2 13 13 44 14 14 14 21 21 46 19 19 20 5 5 18 2 2 2 18 18 48 17 17 17 51 51 52 18 18 24 19 19 25 22 22 25 23 23 24 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 20 7 11 11 19 50 50 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 10 32 33 32 33 33 9 34 35 34 35 35 12 36 37 36 37 37 11 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 3 5 5 13 44 45 44 45 45 21 46 47 46 47 47 20 22 22 18 23 23 18 48 49 48 49 49 51 52 53 52 53 53 24 54 54 25 55 55 25 56 56 24 57 57 115.2538 112.8726 111.416 113.0949 112.795 127.7252 117.6591 114.1899 110.9491 108.2975 111.2971 109.9652 108.9145 107.3468 111.1217 110.6345 108.9296 109.0979 109.8613 107.1107 110.7828 109.389 108.6297 110.7069 109.5223 107.7343 110.6752 108.7651 109.3547 109.6061 110.6712 107.698 110.0821 110.5371 109.3273 110.5521 109.3099 106.967 110.4805 108.8444 112.662 108.4108 109.265 107.0348 105.9751 109.0787 109.6514 112.6639 111.0701 108.3502 112.2892 110.0092 109.8696 108.8828 108.7533 106.8774 112.6801 109.7626 109.6454 109.0885 109.0699 106.395 123.6471 107.6922 128.6607 107.9135 109.1926 109.5064 111.1341 110.845 108.2283 112.8507 109.0756 109.1557 109.6321 109.6223 106.2899 121.6365 118.867 119.3159 117.0934 122.9186 119.9789 110.5313 109.5088 107.8643 110.3326 110.3771 108.1589 111.0582 111.0221 111.4235 107.6263 107.7543 107.7861 121.3514 118.9033 119.7408 119.8273 119.0791 121.0923 119.1599 120.25 120.5901 120.779 119.1572 120.0611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 15 15 15 12 12 20 20 20 16 16 16 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 19 19 50 50 15 15 50 50 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 16 16 16 40 40 40 41 41 41 14 14 14 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 46 46 46 47 47 47 20 20 22 22 19 19 19 22 22 22 19 19 20 20 5 5 18 18 18 18 54 54 19 19 55 55 22 22 56 1 1 1 1 1 2 2 2 2 2 2 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 12 12 12 15 15 16 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 38 39 3 5 13 44 45 18 48 49 8 26 27 8 26 27 9 28 29 9 28 29 12 36 37 12 36 37 1 3 1 3 18 23 18 23 10 30 31 10 30 31 10 30 31 10 32 33 10 32 33 10 32 33 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 1 38 39 1 38 39 1 38 39 17 42 43 17 42 43 17 42 43 2 44 45 2 44 45 2 44 45 21 46 47 21 46 47 21 46 47 51 52 53 51 52 53 51 52 53 5 23 5 23 2 48 49 2 48 49 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 174.0395 52.4982 -66.0065 -0.3834 179.5338 174.5103 -64.5762 53.763 -174.3923 63.8506 -53.6381 -58.9772 -179.7532 62.4749 172.7298 51.9538 -65.8182 58.9968 -62.3527 -179.837 -172.5498 66.1006 -51.3837 -150.492 -31.5644 86.9867 81.9337 -159.1387 -40.5876 177.1629 -2.9253 5.1332 -174.955 171.8014 -9.2966 -15.9362 162.9658 56.5453 178.8554 -63.7952 176.3304 -61.3594 55.99 -66.2949 56.0153 173.3647 -56.4048 64.0592 -178.5769 65.8404 -173.6956 -56.3317 -177.0227 -56.5587 60.8053 -53.9764 -176.3958 66.1119 -175.5147 62.066 -55.4263 65.831 -56.5884 -174.0807 53.8381 176.2486 -66.2608 -66.1233 56.2872 173.7777 175.2364 -62.3531 55.1374 -177.9105 -58.702 63.0665 62.8989 -177.8926 -56.1241 -53.4228 65.7857 -172.4458 179.2493 -58.9636 57.5696 -59.3173 62.4698 179.003 58.0786 179.8657 -63.6011 -179.0769 61.2295 -59.1705 58.8471 -60.8465 178.7536 -57.2676 -176.9612 62.6388 -179.7218 -57.615 58.1266 58.1103 -179.7828 -64.0412 -57.7165 64.3903 -179.8681 -59.9295 59.7787 179.9325 178.277 -62.0147 58.1391 61.9594 -178.3323 -58.1786 -8.1523 172.9118 176.767 -2.169 48.3321 169.6023 -70.913 -136.6087 -15.3385 104.1462 1.767 -179.0065 -173.4299 5.7966 -177.8604 2.5636 1.0111 -178.5649 -0.1878 179.7014 -179.408 0.4812 0.6006 -179.983 -179.8322 -0.4157 -1.019 179.5698 179.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 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-0.00033 -0.00052 -0.00429 0.00049 0.00043 0.00089 0.04488 -0.02591 0.02249 -0.00696 -0.02445 0.00004 -0.09872 -0.41249 0.01050 0.23767 -0.13506 0.40318 0.14851 -0.02857 0.16671 0.00302 0.03427 -0.38933 0.06545 -0.09061 0.16618 0.35162 0.19640 -0.24823 -0.08901 0.10722 -0.12942 0.06247 0.03300 -0.14698 -0.15372 0.06174 0.04234 0.18733 -0.05792 -0.16988 -0.04730 0.06942 -0.01641 0.13055 -0.11693 0.21786 0.22466 -0.42784 0.29393 0.13696 -0.04862 -0.33912 0.02889 0.83241 -0.37136 -0.43720 -0.14746 -0.26230 0.16326 -0.02055 -0.09474 -0.21183 0.28116 0.11871 0.08623 0.25448 -0.07151 0.27262 -0.11168 0.18294 -0.08021 -0.30701 -0.05424 -0.25971 -0.07023 -0.09432 -0.10455 -0.37229 0.75766 -0.01109 -0.65886 0.45544 -0.64777 -0.65891 1.44165 -0.01964 1.08906 -1.63248 0.65495 1.04528 1.05302 0.36435 -0.35486 0.29016 -0.37721 0.07517 -0.14893 0.32734 0.08047 -0.26311 0.24583 0.50747 -0.10593 0.25291 0.11929 -0.09149 -0.08924 0.02509 0.29227 0.17468 0.34656 0.27283 0.38299 0.13335 0.00693 0.36331 0.01690 2.71449 1.54282 -0.56332 1.73990 -0.58624 -0.01894 -1.07967 -0.63854 0.41284 0.02337 -0.27597 -0.13873 -0.16933 0.57729 -0.18610 0.09697 -0.19155 -0.21202 -0.31822 0.22354 0.08003 0.30336 -0.08939 -0.02029 -0.11033 0.38791 0.48730 0.00834 -0.27894 0.43102 0.34389 -0.31381 -0.44707 0.14044 -0.28967 -0.26890 0.58015 0.05467 0.37965 0.26896 -1.98192 -0.31046 0.12239 0.14019 0.09544 0.00777 0.47960 0.25326 -0.68870 0.23348 0.34209 0.81809 0.05938 -0.14133 -0.17022 -0.44839 -0.60739 1.31254 0.18374 1.19461 -0.34219 -0.23026 1.93608 -1.96568 -1.40306 -0.21375 0.15905 -0.16617 -0.37242 -0.18896 -0.61744 1.88485 1.16214 1.24359 -0.20248 0.79727 -0.20330 0.15638 -0.05100 0.00637 -0.00320 0.01309 -0.03453 0.08979 -0.05572 0.00586 0.07434 -0.02987 0.01265 -0.04705 -0.00501 0.01225 -0.00131 0.00252 -0.00036 0.00777 0.05157 -0.02861 -0.02956 0.00105 0.01465 0.00478 0.02271 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 56 H 1S 2S 57 H 1S 2S 1 0.2913 4.4174 1.4846 4.6693 -132.0850 -154.1402 -151.4622 -2.8050 -5.3052 2.5226 13.8109 -8.2444 -5.5664 -2.8050 -5.3052 2.5226 -73.2224 -42.0703 5.5916 -50.2037 -11.5049 7.6903 -0.7443 -14.4412 -10.7353 -8.9999 -12906.6101 -6945.1115 -604.0197 92.4912 -22.6857 112.3567 -1.4436 16.8171 -7.4723 -3324.5357 -2429.1247 -1247.5799 88.4751 55.7693 -2.7679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:21,17,14,10,24,25,8,9,13,22,23,6,7,11,16,12,20,18,19,15,5,4,3,2,1/E:(7,8)(12,13)/CRV:5.3,6.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;;s13;s1s3s5;s2s13;s14;;s5s18;s2s18;s17;s18;s19;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s5;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2063816 0.0973704 0.0681512 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= 294 294 294 294 294 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F 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= 17879 LenP2D= 52456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.44D-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= 294 294 294 294 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.45127159521 -1114.49912906957 -0.047857474356 -1114.85815964972 -0.359030580150 -1114.71203654579 0.146123103928 -1114.99049388673 -0.278457340941 -1115.01098698834 -0.020493101610 -1115.01227637300 -0.001289384652 -1115.01238131148 -0.000104938483 -1115.01239240751 -0.000011096035 -1115.01232166362 0.000070743892 -1115.01232599532 -0.000004331698 -1115.01232496726 0.000001028061 -1115.01232649863 -0.000001531369 -1115.01232657117 -0.000000072545 -1115.01232657348 -0.000000002305 -1115.01232657367 -0.000000000192 -1115.01232657365 0.000000000017 -1115.01232657 17 1.111094227717e+03 -6.912559816714e+03 2.529432514566e+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. 1.14618956e-01 1.73794590e+00 5.84086705e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 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 1 1 -0.014179279 0.034221872 0.012621918 0.016676033 -0.006750197 -0.017482958 0.008084333 -0.045968713 -0.017345524 -0.004511783 -0.003179025 0.003359429 0.002232755 0.002914973 0.010065128 0.008387794 -0.009017830 0.006418209 0.008659597 -0.012306941 -0.004016046 0.002345244 0.001013715 0.002270365 0.001885967 -0.001447485 -0.002706425 0.003471623 -0.000386000 -0.000938116 -0.010049395 -0.003596767 0.010690271 0.019921150 -0.011561236 -0.005706828 -0.003002541 -0.002921568 0.001384116 0.002490550 -0.004994211 -0.005478788 -0.022347708 0.021870176 0.008573013 0.010510346 0.016443142 -0.003857940 -0.001980034 0.002508086 0.003517170 -0.010552001 0.017411455 0.003026447 0.029114721 -0.009685337 -0.004166432 -0.013153656 -0.011040251 0.005081013 0.004111135 0.004330799 -0.002192203 -0.004663785 -0.003035087 -0.000775448 -0.007541718 -0.023579274 -0.008726177 -0.015927422 -0.006322489 -0.001046049 -0.003093454 -0.002694311 -0.000865217 -0.005765401 -0.000527960 0.004493872 0.001001562 0.014909784 -0.003926309 -0.000171207 0.014391620 -0.005209341 -0.007622819 -0.002357383 -0.000525143 0.003510560 0.004634005 0.005313566 -0.001850728 -0.005757275 0.002412307 -0.001687622 -0.005779370 0.002184821 0.000247822 0.000263041 -0.007763340 0.006945733 -0.002062428 -0.000940853 0.001028179 0.007673145 -0.002830888 0.002688352 0.000122659 0.006099963 -0.003115696 0.009641258 -0.009240010 0.002842419 -0.005268445 -0.005961910 0.003866315 -0.005201983 0.000841186 -0.003166910 0.000106752 -0.005822572 0.005633735 -0.003677300 0.001870298 -0.006471872 0.004971331 0.000021578 0.002146879 0.001512340 0.007838510 -0.009300640 0.007157873 0.000962421 0.001679048 0.002524569 0.012312295 0.005823732 -0.005294699 -0.000311734 -0.002072641 -0.002448035 -0.007293849 -0.009567581 0.001738655 0.002442272 0.002980998 0.003545270 0.013478903 -0.000205524 0.009539599 -0.005415966 -0.005651744 0.004548378 -0.000100616 0.001953538 0.001726439 0.006939820 0.004962517 0.005562684 -0.002983236 -0.003163431 0.005935021 0.001300157 0.011798411 0.003495410 0.001222240 -0.006409009 -0.002041401 -0.000837782 0.000224552 -0.005811046 -0.002273592 0.045968713 0.008781239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.03798454470 -1115.03799943025 -0.000014885553 -1115.03799927292 0.000000157335 -1115.03799949854 -0.000000225618 -1115.03799951658 -0.000000018040 -1115.03799952080 -0.000000004225 -1115.03799952108 -0.000000000275 -1115.03799952109 -0.000000000013 -1115.03799952 8 1.109364497827e+03 -6.883099837668e+03 2.515862189476e+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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790304 -18.779810 -18.740126 -14.024020 -13.986362 -10.037326 -9.958826 -9.951794 -9.950447 -9.942078 -9.919373 -9.915964 -9.915068 -9.913696 -9.905675 -9.901634 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|56 H 1S|2S|57 H 1S|2S 1.13222 0.85947 0.93949 0.86701 0.98944 1.20554 1.28326 0.14971 0.39485 0.45855 1.13228 0.85944 0.93667 0.91082 1.19887 1.03197 1.22557 0.35570 0.22035 0.39869 1.13244 0.85926 0.96930 0.84147 1.29778 1.05422 1.06420 0.41806 0.23910 0.37941 1.15937 0.83086 0.83158 0.75791 0.90048 1.18622 0.93931 0.04997 0.35205 0.04525 1.15904 0.83118 0.81933 0.73547 0.95690 1.04330 1.15365 0.09994 0.21773 0.43996 1.17430 0.81419 0.73359 0.60987 0.86235 0.88797 0.90064 0.06831 0.16510 0.16677 1.17428 0.81418 0.73264 0.61339 0.91031 0.93661 0.80958 0.10446 0.20406 0.07394 1.17424 0.81421 0.72472 0.60859 0.87423 0.92234 0.88502 0.08897 0.19066 0.12060 1.17424 0.81422 0.72441 0.61076 0.86094 0.90911 0.91223 0.05361 0.18372 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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 -0.279517 -0.270342 -0.255235 -0.052991 -0.456489 -0.383092 -0.373443 -0.403589 -0.412248 -0.409986 -0.375330 -0.281600 -0.400636 -0.350994 0.215698 -0.265089 -0.364022 0.326544 0.281072 -0.436031 -0.699519 -0.445015 -0.343948 -0.252575 -0.259321 0.220796 0.174811 0.178777 0.216550 0.196260 0.211571 0.213491 0.196696 0.219072 0.194008 0.223244 0.197969 0.226661 0.237594 0.216796 0.212246 0.188917 0.192400 0.192643 0.189692 0.202919 0.203880 0.217695 0.209304 0.364450 0.211930 0.211286 0.220123 0.237167 0.306543 0.229979 0.232230 0.00000 -10.03733 -9.95883 -9.95179 -9.95045 -9.94208 -9.91937 -9.91596 -9.91507 -9.91370 -9.90568 -9.90163 -9.89871 -9.89824 -9.89790 -9.89515 -9.89416 -9.88875 -9.88791 -9.88739 -9.88472 -0.99738 -0.94507 -0.91715 -0.85864 -0.83875 -0.77095 -0.73266 -0.72137 -0.70455 -0.68506 -0.67681 -0.67577 -0.65924 -0.62653 -0.60058 -0.58783 -0.56831 -0.55753 -0.54412 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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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|56 H 1S|2S|57 H 1S|2S 1.13237 0.85935 0.94636 0.89716 0.97442 1.15733 1.29027 0.19100 0.38729 0.47749 1.13239 0.85939 0.93965 0.93002 1.16735 1.02903 1.21255 0.36515 0.26653 0.41666 1.13251 0.85920 0.97258 0.85626 1.28293 1.03332 1.06896 0.42610 0.23614 0.40966 1.15939 0.83091 0.82816 0.75845 0.89083 1.11727 1.00413 0.05860 0.29327 0.13948 1.15907 0.83115 0.81980 0.74555 0.95118 1.03020 1.16151 0.08752 0.21677 0.46520 1.17436 0.81422 0.73268 0.62474 0.86051 0.85105 0.90959 0.07854 0.14243 0.18178 1.17435 0.81421 0.73185 0.62866 0.89938 0.92028 0.80546 0.09781 0.19688 0.09349 1.17429 0.81423 0.72424 0.62148 0.86529 0.91309 0.88040 0.07987 0.17688 0.13668 1.17429 0.81424 0.72405 0.62350 0.85380 0.89115 0.91479 0.05311 0.16343 0.18029 1.17431 0.81429 0.72420 0.61335 0.89338 0.89153 0.86814 0.17807 0.14848 0.09304 1.17432 0.81416 0.73314 0.62951 0.79754 0.88701 0.95300 0.03480 0.12416 0.20933 1.17445 0.81410 0.75107 0.60898 0.67737 0.91507 0.98204 0.01475 0.09270 0.23144 1.17427 0.81420 0.72460 0.62438 0.88333 0.88112 0.90393 0.11831 0.10494 0.16040 1.17431 0.81427 0.72435 0.61222 0.88719 0.86768 0.89627 0.12002 0.09020 0.15630 1.17450 0.81428 0.79912 0.15287 0.84008 0.84516 0.78706 0.11107 0.08282 0.15843 1.17444 0.81415 0.74545 0.61241 0.92874 0.73595 0.90915 0.13630 0.03811 0.15325 1.17431 0.81429 0.72484 0.60735 0.88082 0.87181 0.89703 0.13371 0.08081 0.16609 1.17431 0.81396 0.74868 0.40568 0.91823 0.87570 0.81436 -0.14103 -0.10464 0.19186 1.17438 0.81390 0.76194 0.36681 0.82757 0.92975 0.81268 -0.05027 -0.08597 0.18224 1.17440 0.81406 0.74066 0.67110 0.84007 0.86789 0.88539 0.16581 0.08660 0.15652 1.17426 0.81436 0.72478 0.68527 0.91459 0.87485 0.91043 0.22421 0.15220 0.21797 1.17439 0.81404 0.75226 0.55110 0.92070 0.91980 0.77111 0.12564 0.14011 0.24742 1.17434 0.81405 0.75116 0.54662 0.95206 0.90365 0.77280 0.09287 0.10224 0.23479 1.17439 0.81417 0.75204 0.52413 0.93272 0.90063 0.77941 0.12341 0.01585 0.23950 1.17442 0.81411 0.75533 0.53990 0.91298 0.92947 0.75906 -0.03647 0.14028 0.23980 0.51767 0.27045 0.51062 0.32302 0.51012 0.31671 0.51871 0.27156 0.51384 0.29459 0.51197 0.28240 0.51196 0.28022 0.51377 0.29372 0.51555 0.26957 0.51301 0.29856 0.51513 0.26999 0.51085 0.29267 0.51429 0.25705 0.51264 0.25124 0.51156 0.27466 0.51057 0.27756 0.51306 0.30089 0.51308 0.30105 0.51524 0.28836 0.51433 0.29476 0.51379 0.28889 0.51383 0.28784 0.51553 0.26807 0.51067 0.27674 0.46549 0.14428 0.51077 0.27907 0.51080 0.27953 0.51116 0.27035 0.51680 0.25549 0.50697 0.19568 0.51601 0.25669 0.51579 0.25724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 H H -0.313045 -0.318713 -0.277657 -0.080472 -0.467933 -0.369896 -0.362367 -0.386445 -0.392646 -0.398778 -0.356994 -0.261979 -0.389482 -0.342797 0.234619 -0.247952 -0.351062 0.302895 0.266964 -0.402515 -0.692936 -0.416577 -0.344602 -0.256246 -0.228892 0.211885 0.166357 0.173172 0.209729 0.191568 0.205626 0.207818 0.192513 0.214877 0.188433 0.214875 0.196474 0.228662 0.236118 0.213785 0.211864 0.186045 0.185872 0.196395 0.190914 0.197323 0.198330 0.216402 0.212594 0.390227 0.210168 0.209674 0.218488 0.227708 0.297341 0.227300 0.226971 0.00000 -1.95633204e-02 1.84308981e+00 3.03504557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0497 4.6847 0.7714 4.7480 -131.1768 -153.0459 -153.1164 -2.9802 -5.7076 4.9408 14.6029 -7.2663 -7.3367 -2.9802 -5.7076 4.9408 -80.9156 -28.2287 8.0891 -45.1627 -15.5078 5.4625 4.9900 -12.1808 -15.4465 -8.7350 -12910.5045 -6694.1622 -508.6989 -362.1070 19.9897 -366.1705 -81.3514 53.1282 -110.0683 -3268.3619 -2454.3535 -1214.7279 57.7542 64.9561 -175.4900 0 -1115.0379995 8.303E-9 1.076E-5 10.8569271,-5.4022792,-5.4546479,-2.215717,-4.2434384,3.6733467 C01 [X(C20H32N2O3)] -0.0195633 1.8430898 0.3035046 @ -0.000019592 0.000006923 0.000027565 0.000030211 -0.000011010 -0.000014880 -0.000007968 0.000023339 0.000000443 -0.000005994 0.000003406 0.000015125 -0.000025473 0.000045132 -0.000003598 -0.000010414 -0.000004524 -0.000008988 -0.000006311 0.000001448 0.000003523 0.000005310 0.000002078 -0.000003456 0.000004339 0.000002700 -0.000001066 0.000002542 -0.000005411 0.000003725 0.000016478 -0.000008124 -0.000011631 0.000005370 -0.000016912 -0.000011806 -0.000007222 -0.000004701 -0.000008479 -0.000005855 -0.000001092 0.000012356 0.000040328 -0.000043434 -0.000008733 -0.000013192 0.000003569 0.000008559 0.000004443 -0.000006440 -0.000007274 0.000005791 -0.000012464 0.000001795 -0.000032311 0.000005349 0.000006138 -0.000004681 0.000018346 0.000002704 -0.000004846 0.000001658 0.000005726 -0.000002682 0.000005252 -0.000012349 0.000047694 0.000025466 0.000013157 -0.000007017 0.000003698 -0.000002340 -0.000005164 -0.000020162 -0.000002214 -0.000001647 -0.000001841 0.000003930 -0.000001196 0.000004590 -0.000000224 -0.000000048 0.000003611 -0.000003065 0.000003311 -0.000002139 -0.000000702 -0.000000623 0.000002812 0.000003309 -0.000000935 -0.000001804 0.000005013 0.000001115 -0.000004219 0.000000433 -0.000001748 -0.000000746 -0.000003067 0.000002727 0.000001702 0.000000474 0.000001927 0.000005499 -0.000003739 -0.000002428 0.000001547 0.000004265 -0.000000270 0.000017141 -0.000005813 -0.000006557 -0.000001533 0.000001207 0.000003876 0.000005507 0.000004247 0.000002654 0.000004364 -0.000003673 0.000004755 -0.000006283 -0.000002463 -0.000002470 0.000000556 -0.000004323 0.000000843 -0.000000402 0.000002273 -0.000008092 0.000001533 0.000002503 0.000008583 0.000003292 0.000005236 0.000000835 0.000000071 0.000003898 -0.000001698 0.000001434 -0.000001532 -0.000006475 -0.000006876 0.000001359 0.000004978 0.000002370 0.000005557 0.000006962 -0.000029884 -0.000011054 -0.000002633 0.000002039 -0.000000028 0.000002202 0.000000463 0.000003415 0.000002666 0.000002188 -0.000002551 0.000000221 -0.000002039 0.000003118 -0.000009842 -0.000012501 -0.000007593 -0.000003405 -0.000003122 -0.000002230 -0.000001372 -0.000001419 -0.000002184 316.2255999999998 AuxInfo=1/0/N:21,17,14,10,24,25,8,9,13,22,23,6,7,11,16,12,20,18,19,15,5,4,3,2,1/E:(7,8)(12,13)/CRV:5.3,6.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;;s13;s1s3s5;s2s13;s14;;s5s18;s2s18;s17;s18;s19;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s5;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000054508 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:21,17,14,10,24,25,8,9,13,22,23,6,7,11,16,12,20,18,19,15,5,4,3,2,1/E:(7,8)(12,13)/CRV:5.3,6.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;;s13;s1s3s5;s2s13;s14;;s5s18;s2s18;s17;s18;s19;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s5;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28835.inp" -scrdir="/scratch/" chk=000054508-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 000054508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 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 1 1 15.9949146 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 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 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| 0.000186 0.000062 0.059536 0.022907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.340613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.8351630091 314 728 314 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C20H32N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:21,17,14,10,24,25,8,9,13,22,23,6,7,11,16,12,20,18,19,15,5,4,3,2,1/E:(7,8)(12,13)/CRV:5.3,6.3,10.3,11.3,18.3,19.3,20.3,23.1/rA:57OOO1NNCCCCCCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;;s13;s1s3s5;s2s13;s14;;s5s18;s2s18;s17;s18;s19;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s5;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2063816 0.0973704 0.0681512 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= 17879 LenP2D= 52456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.44D-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= 294 294 294 294 294 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.51570514976 -1114.50721993093 0.008485218826 -1114.85460181569 -0.347381884757 -1114.66395753765 0.190644278034 -1114.99154982644 -0.327592288790 -1115.03594505923 -0.044395232784 -1115.03768159118 -0.001736531955 -1115.03792582045 -0.000244229272 -1115.03795318039 -0.000027359933 -1115.03795797216 -0.000004791769 -1115.03778459754 0.000173374619 -1115.03778910552 -0.000004507979 -1115.03778825853 0.000000846982 -1115.03778924695 -0.000000988422 -1115.03778927899 -0.000000032036 -1115.03778928015 -0.000000001161 -1115.03778928023 -0.000000000084 -1115.03778928030 -0.000000000062 -1115.03778928 18 1.109365489305e+03 -6.883101546292e+03 2.515863104698e+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= 620000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.33D+02 1.28D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.53D+02 3.52D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.62D-01 5.64D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.38D-04 8.99D-04. 79 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.25D-08 1.48D-05. 6 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.92D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.16D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 771 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.734 -20.619 257.503 4.783 -14.315 163.524 484.963 -6.756 436.502 13.138 -26.873 275.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7783S 2017-05-20T12:17:29.000+02:00 -18.79030 -18.77980 -18.74010 -14.02402 -13.98635 -10.03731 -9.95882 -9.95179 -9.95043 -9.94208 -9.91938 -9.91596 -9.91506 -9.91369 -9.90567 -9.90162 -9.89870 -9.89822 -9.89789 -9.89513 -9.89414 -9.88875 -9.88790 -9.88738 -9.88471 -0.99738 -0.94507 -0.91714 -0.85863 -0.83874 -0.77094 -0.73265 -0.72136 -0.70454 -0.68506 -0.67680 -0.67577 -0.65924 -0.62652 -0.60057 -0.58783 -0.56831 -0.55753 -0.54412 -0.53822 -0.52864 -0.52097 -0.50933 -0.48986 -0.48247 -0.46424 -0.44419 -0.44131 -0.43300 -0.43211 -0.42693 -0.41828 -0.40395 -0.39960 -0.39733 -0.39375 -0.38723 -0.38108 -0.37841 -0.37773 -0.37283 -0.36922 -0.36193 -0.35875 -0.35172 -0.34522 -0.34201 -0.33413 -0.32968 -0.32307 -0.31497 -0.30693 -0.30599 -0.30070 -0.29925 -0.29801 -0.29424 -0.28615 -0.28257 -0.28044 -0.27843 -0.26990 -0.26824 -0.26462 -0.24081 -0.22957 -0.21900 -0.21624 -0.18706 -0.16245 -0.04214 -0.03526 0.01515 0.04320 0.05079 0.07358 0.08213 0.08752 0.08931 0.09571 0.09761 0.10234 0.10432 0.10582 0.10894 0.11366 0.11660 0.12696 0.13047 0.13425 0.13474 0.13884 0.14006 0.14109 0.14559 0.14722 0.15416 0.15455 0.15961 0.16275 0.16632 0.17214 0.17326 0.17462 0.17620 0.18183 0.18668 0.19067 0.19143 0.19394 0.19848 0.20344 0.20384 0.20432 0.20566 0.21087 0.21970 0.22122 0.22404 0.23033 0.23223 0.23673 0.23943 0.24245 0.24546 0.24847 0.25401 0.26155 0.26732 0.26912 0.27346 0.27616 0.28146 0.28876 0.29003 0.29589 0.30028 0.30236 0.30472 0.31176 0.31684 0.32245 0.32388 0.33136 0.33467 0.33773 0.34501 0.34889 0.35205 0.35598 0.35831 0.36340 0.36949 0.36960 0.37472 0.38068 0.38551 0.39081 0.39895 0.40250 0.41590 0.41857 0.42040 0.42781 0.42899 0.43155 0.43525 0.44622 0.45060 0.45818 0.46306 0.47637 0.47704 0.48037 0.49023 0.49143 0.49922 0.51239 0.51921 0.52651 0.52882 0.54066 0.54810 0.55373 0.56362 0.58141 0.60180 0.62634 0.63291 0.64078 0.65991 0.68296 0.69178 0.70409 0.72585 0.73528 0.76299 0.78345 0.80109 0.82512 0.83521 0.84371 0.84941 0.85558 0.86341 0.87246 0.88391 0.90054 0.90860 0.91609 0.92629 0.92972 0.94112 0.95518 0.95659 0.96688 0.97879 0.97932 0.99467 0.99961 1.00180 1.00467 1.01630 1.02464 1.02909 1.03650 1.04506 1.05817 1.07747 1.07857 1.09473 1.10434 1.10937 1.11595 1.12395 1.13314 1.13823 1.13945 1.14820 1.15829 1.16813 1.17378 1.18330 1.18898 1.19287 1.21143 1.21934 1.23501 1.24669 1.25738 1.29453 1.31589 1.34011 1.35695 1.37354 1.40341 1.44429 1.45357 1.45982 1.49487 1.57369 1.68849 1.75351 1.76103 22.32928 22.40110 22.47935 22.48136 22.53378 22.53784 22.55866 22.58500 22.58619 22.60061 22.60375 22.62343 22.64396 22.65554 22.66957 22.67288 22.67570 22.67791 22.69563 22.78696 31.52576 31.54834 41.52331 41.52561 41.55453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 H H -0.313084 -0.318724 -0.277765 -0.080469 -0.468139 -0.369650 -0.362472 -0.386434 -0.392422 -0.398648 -0.356934 -0.262056 -0.389462 -0.342564 0.234911 -0.247767 -0.351063 0.302901 0.267199 -0.402528 -0.692858 -0.416556 -0.344655 -0.256283 -0.228930 0.211862 0.166296 0.173126 0.209749 0.191545 0.205574 0.207731 0.192479 0.214831 0.188337 0.214849 0.196452 0.228670 0.236108 0.213740 0.211788 0.185966 0.185796 0.196372 0.190876 0.197287 0.198301 0.216409 0.212604 0.390232 0.210131 0.209641 0.218484 0.227667 0.297294 0.227305 0.226948 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C C C C C C C C C -0.313084 -0.318724 -0.277765 -0.080469 -0.077907 0.008508 0.020402 0.010686 0.007788 0.004521 0.054367 0.202722 0.036066 0.029198 0.234911 0.139481 0.044526 0.302901 0.267199 0.026485 -0.054603 -0.188889 -0.047360 -0.028978 -0.001982 0.00000 -1.58978984e-01 1.84601256e+00 -2.39173542e-01 3.28733899e+02 -2.06194461e+01 2.57502812e+02 4.78288326e+00 -1.43150292e+01 1.63524183e+02 -28.8572 -13.4584 -6.4355 -4.6103 -0.0007 0.0007 0.0008 6.1789 14.6431 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 -28.0327 -2.2898 13.7389 21.6823 31.5248 43.4648 53.1454 64.3180 74.8760 78.6635 101.7780 106.2178 110.9135 129.5126 139.2169 152.8935 168.2576 175.0201 199.3959 218.6434 223.7492 227.2607 241.4458 271.0041 285.1598 309.2394 331.5984 351.0119 374.4692 398.6893 408.3710 418.5050 439.6583 447.6756 465.7389 506.4339 543.3501 556.3182 604.0277 613.0419 694.0819 696.7644 727.3722 731.5786 757.0519 762.9960 769.4129 791.9636 802.8440 805.7922 847.2542 848.6064 851.6545 854.4433 874.7888 884.3154 896.4748 904.3210 919.4362 926.3106 947.9362 954.7956 965.1463 988.9698 991.1459 994.0224 1007.5811 1008.8863 1022.8400 1045.1184 1047.8369 1050.5011 1066.9082 1072.8973 1087.9518 1100.9413 1108.6555 1115.8947 1124.9287 1125.6432 1148.1913 1149.7292 1159.1726 1173.8960 1176.4384 1181.6164 1195.2544 1201.8343 1208.0700 1243.7260 1247.8091 1257.1485 1258.3824 1264.5649 1272.7761 1282.2139 1283.7104 1290.4276 1292.5622 1309.6866 1312.5673 1319.0182 1329.6279 1338.0760 1340.6799 1345.4531 1352.4505 1353.5054 1370.5237 1383.0410 1390.7967 1396.1218 1397.3327 1448.1972 1448.4627 1457.3097 1459.2068 1462.7402 1464.7706 1467.4772 1470.5737 1470.9366 1476.4640 1476.8719 1477.9397 1479.5693 1485.9268 1486.2041 1492.1977 1541.4154 1603.3444 1620.8495 1659.4609 2816.5297 2826.6088 2886.5143 2911.3693 2923.7276 2956.0970 2965.0535 2970.6758 2973.6302 2977.4943 2985.4617 2986.8034 2987.3918 2996.7609 2997.2702 3016.6522 3023.0049 3025.1320 3031.8061 3036.6564 3037.4718 3046.6847 3055.1699 3055.5857 3070.2354 3074.0821 3088.0994 3118.8047 3136.3042 3160.7843 3185.1325 3283.9614 2.7454 4.0529 4.4054 4.0419 3.7450 1.6634 4.0033 4.4418 3.9033 4.5310 2.7636 2.5654 2.4211 2.6514 3.1742 4.1040 2.8683 4.2599 4.5499 3.0144 2.4527 1.1173 3.1023 4.5645 4.1290 2.3759 3.9686 3.9915 2.0563 3.2974 3.9547 3.3111 3.1013 2.8700 3.1000 3.5574 3.5392 1.9997 5.5537 5.8277 9.1038 7.2792 3.5037 1.0704 3.3159 1.3346 1.1069 1.3365 1.3489 4.0339 2.2455 1.7766 1.2874 2.7194 1.6757 1.8744 1.5405 2.1493 3.6834 3.1374 1.4340 1.3091 1.1789 1.5264 1.4973 2.5911 5.8348 5.2695 4.7562 2.0279 2.1585 1.8797 2.4035 2.6634 2.8130 1.6093 2.0180 2.0650 2.5995 2.0531 1.4257 1.3095 2.4254 1.1871 1.5234 1.7644 1.3354 1.6635 1.4668 1.6576 1.2815 1.2392 1.2455 1.1789 1.5214 1.0742 1.2281 1.1119 1.3909 1.6919 1.3800 1.4367 1.3149 1.4205 1.3701 1.5031 1.4609 1.5684 1.4366 4.0995 1.2284 1.6484 1.4716 2.5965 1.0975 1.0871 1.0866 1.0878 1.1159 1.0677 1.0799 1.0855 1.2979 1.0679 1.1136 1.4345 1.1293 1.0903 1.1124 2.2566 4.2792 5.1356 7.8543 1.0715 1.0700 1.0697 1.0632 1.0567 1.0586 1.0628 1.0591 1.0367 1.1024 1.0616 1.0608 1.0621 1.0980 1.0970 1.0584 1.0878 1.1031 1.0918 1.0889 1.0904 1.1034 1.1043 1.1037 1.1010 1.0992 1.1085 1.0878 1.0893 1.0977 1.0955 1.0800 0.0013 0.0000 0.0005 0.0011 0.0022 0.0019 0.0067 0.0108 0.0129 0.0165 0.0169 0.0171 0.0175 0.0262 0.0362 0.0565 0.0478 0.0769 0.1066 0.0849 0.0723 0.0340 0.1066 0.1975 0.1978 0.1339 0.2571 0.2898 0.1699 0.3088 0.3886 0.3417 0.3532 0.3389 0.3962 0.5376 0.6156 0.3646 1.1938 1.2904 2.5840 2.0821 1.0922 0.3375 1.1197 0.4578 0.3861 0.4939 0.5123 1.5432 0.9497 0.7538 0.5502 1.1697 0.7555 0.8636 0.7294 1.0356 1.8346 1.5861 0.7592 0.7031 0.6470 0.8796 0.8666 1.5084 3.4901 3.1601 2.9317 1.3051 1.3963 1.2221 1.6119 1.8064 1.9618 1.1492 1.4614 1.5150 1.9382 1.5327 1.1074 1.0199 1.9202 0.9638 1.2422 1.4515 1.1240 1.4157 1.2612 1.5107 1.1756 1.1539 1.1621 1.1107 1.4521 1.0406 1.1924 1.0909 1.3691 1.7099 1.4008 1.4728 1.3696 1.4985 1.4510 1.6031 1.5744 1.6929 1.5899 4.6202 1.4000 1.8931 1.6930 3.2085 1.3567 1.3603 1.3632 1.3713 1.4107 1.3547 1.3759 1.3838 1.6671 1.3724 1.4332 1.8502 1.4691 1.4189 1.4594 3.1590 6.4814 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