Gaussian 09 GINC-KIMIK2029 CBGUSER 000226193 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:9,10,6,7,25,23,24,21,22,17,18,19,20,8,5,11,14,15,13,16,12,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;;s2s4;s11;s1s12;s11;s1;s13;s13;s16s17;s16s18;s15;s15;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s11;s11;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28978.inp" -scrdir="/scratch/" chk=000226193.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226193 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 14 16 12 5 6 7 8 12 40 8 26 27 9 28 29 10 30 31 32 33 34 35 36 37 38 39 13 15 41 42 14 17 18 43 44 21 22 19 20 19 45 20 46 47 48 23 49 24 50 25 51 25 52 53 1.441 1.3894 1.2206 1.4964 1.4916 1.5008 1.4808 1.3845 1.0189 1.546 1.111 1.1106 1.5313 1.1138 1.1131 1.5292 1.1116 1.1143 1.1169 1.1126 1.0949 1.0963 1.0953 1.0984 1.0953 1.095 1.505 1.5072 1.1122 1.1125 1.5319 1.4063 1.4024 1.1052 1.11 1.4022 1.4041 1.4067 1.398 1.392 1.0899 1.3977 1.0913 1.0875 1.0874 1.3984 1.0876 1.3962 1.0888 1.3976 1.0888 1.3994 1.0889 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 8 8 12 3 3 3 8 8 26 3 3 3 9 9 28 3 3 3 10 10 30 4 4 4 5 5 32 6 6 6 34 34 35 7 7 7 37 37 38 13 13 13 15 15 41 2 2 4 11 11 17 1 1 1 12 12 43 11 11 21 1 1 19 13 13 19 13 13 20 16 16 17 16 16 18 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 6 7 7 12 40 40 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 41 42 41 42 42 4 14 14 17 18 18 12 43 44 43 44 44 21 22 22 19 20 20 19 45 45 20 46 46 17 47 47 18 48 48 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 118.192 112.133 111.3059 113.008 121.1404 117.4241 120.4007 107.1461 113.6023 109.9586 110.141 109.7642 106.2218 116.3173 107.1786 107.2537 109.6898 109.8843 105.9923 110.0229 112.7014 108.2787 110.1377 109.1394 106.43 110.7938 109.3752 109.0279 110.261 110.438 106.8523 112.0246 111.6288 110.9528 107.3442 107.3737 107.2709 110.9688 112.0407 110.8827 107.1426 107.7829 107.8287 112.4399 108.9166 110.9642 110.9156 108.6713 104.6611 123.2788 121.0431 115.6135 120.3225 120.0753 119.5998 112.1815 111.3604 101.867 110.9809 110.8784 109.21 120.319 120.0355 119.6403 112.3863 125.487 122.1174 120.6241 120.0161 119.3596 120.8848 119.6857 119.428 118.5028 119.814 121.6819 118.2704 121.825 119.9044 120.0188 120.296 119.6852 120.0764 119.7871 120.1346 120.2685 119.769 119.9624 120.2251 119.856 119.9189 119.7708 120.152 120.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 12 12 12 40 40 40 8 8 40 40 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 15 15 41 41 42 42 13 13 41 41 42 42 2 2 2 4 4 4 11 11 18 18 11 11 17 17 11 11 22 22 11 11 21 21 1 1 20 20 1 1 19 19 13 13 45 45 13 13 46 46 15 15 49 49 15 15 50 50 21 21 51 51 22 22 52 52 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 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 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 12 43 44 19 20 8 26 27 8 26 27 9 28 29 9 28 29 10 30 31 10 30 31 5 32 33 5 32 33 2 14 2 14 4 32 33 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 17 18 21 22 21 22 21 22 1 43 44 1 43 44 19 45 19 45 20 46 20 46 23 49 23 49 24 50 24 50 17 47 17 47 18 48 18 48 16 47 16 47 16 48 16 48 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 53 -78.5306 46.5446 162.8527 -173.0481 8.0426 148.142 -89.9843 28.898 -84.1575 37.7161 156.5985 61.7634 -175.1201 -61.6685 -65.0253 58.0912 171.5428 160.3273 -76.3297 41.1263 -72.4469 50.8961 168.3521 -93.6699 28.0796 144.5894 74.7386 -163.5119 -47.0021 -6.4786 176.422 -174.5447 8.3559 -176.164 62.6076 -55.2546 59.8179 -61.4105 -179.2726 -56.795 -178.0234 64.1145 -61.7318 58.6881 178.2802 176.4678 -63.1124 56.4798 60.3257 -179.2544 -59.6623 -48.8972 70.8186 -168.6512 -173.7265 -54.0108 66.5194 69.7766 -170.5077 -49.9775 123.23 -57.3351 -113.4155 66.0195 1.2818 -179.2833 123.2339 -57.5897 1.0035 -179.8201 -113.5255 65.6509 156.9757 31.692 -89.8707 -25.8546 -151.1382 87.299 179.262 -0.9186 -0.1756 179.6438 -179.1606 1.2944 0.2784 -179.2665 179.0427 -0.9331 -0.137 179.8873 -179.1161 1.3886 0.0659 -179.4294 -178.9899 1.4294 -0.0384 -179.6191 178.9462 -1.1759 0.1369 -179.9853 0.0567 179.6292 -179.7638 -0.1913 -0.2565 179.8632 179.2896 -0.5907 0.0844 -179.957 -179.9397 0.0188 0.0583 -179.8875 179.5519 -0.3939 0.0399 179.9705 -179.9186 0.012 -0.1113 179.958 179.8344 -0.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 17127 LenP2D= 51403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.90D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00205 0.00230 0.00274 0.00289 0.00374 0.00379 0.00476 0.00597 0.00712 0.01027 0.01072 0.01455 0.01473 0.01527 0.01873 0.01966 0.01984 0.02067 0.02071 0.02078 0.02082 0.02090 0.02098 0.02105 0.02110 0.02115 0.02120 0.02124 0.02130 0.02142 0.02226 0.02803 0.03456 0.03951 0.04078 0.04194 0.04573 0.04749 0.05221 0.05315 0.05348 0.05426 0.05452 0.05500 0.05596 0.05652 0.06125 0.06254 0.07312 0.08713 0.09216 0.09353 0.09804 0.10375 0.11816 0.12224 0.12581 0.12838 0.13230 0.13274 0.13681 0.14908 0.15126 0.15753 0.15900 0.15912 0.15983 0.15994 0.16000 0.16001 0.16003 0.16010 0.16014 0.16037 0.16057 0.16089 0.16121 0.19068 0.19308 0.19718 0.20712 0.21742 0.21912 0.21991 0.22040 0.22242 0.22472 0.22862 0.22950 0.23109 0.23471 0.23805 0.23955 0.24613 0.25044 0.25461 0.26146 0.27342 0.28045 0.28738 0.29443 0.30563 0.31170 0.31690 0.31961 0.32006 0.32263 0.32290 0.32333 0.32360 0.32380 0.32448 0.32572 0.32608 0.32745 0.33118 0.33463 0.33618 0.33859 0.33920 0.34159 0.34244 0.34321 0.34433 0.34595 0.34703 0.34839 0.34856 0.34947 0.34967 0.35035 0.35095 0.35107 0.35204 0.36208 0.40092 0.40826 0.41631 0.41894 0.42056 0.43231 0.44455 0.44516 0.45318 0.45584 0.45741 0.46033 0.46566 0.48250 0.48671 0.54507 0.68544 RFO step: Lambda=-3.43023467D-08. 1 2 3 0.00188107 0.00000115 0.00000000 0.00000059 0.00000006 0.00000006 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 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 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 2.77969 2.67972 2.39951 2.79519 2.80351 2.80817 2.77989 2.59739 1.93489 2.93468 2.10822 2.09212 2.93742 2.08964 2.09222 2.91060 2.11413 2.08947 2.08457 2.08656 2.08953 2.08829 2.09035 2.08688 2.08838 2.08925 2.88859 2.88769 2.09546 2.09503 2.91440 2.68151 2.67691 2.08753 2.08513 2.67813 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2.17540 2.10295 2.00385 2.10632 2.11790 2.05837 1.98782 1.95122 1.82744 1.89860 1.89864 1.89673 2.10505 2.11023 2.06757 2.01035 2.17379 2.09903 2.11863 2.08589 2.07865 2.12312 2.08287 2.07719 2.08715 2.07585 2.12013 2.08005 2.11966 2.08343 2.11098 2.08364 2.08856 2.10835 2.08227 2.09255 2.09581 2.09207 2.09530 2.09868 2.09110 2.09340 2.08497 2.09924 2.09898 -1.42626 0.73460 2.78505 -2.98162 0.16465 2.45635 -1.70079 0.36701 -1.46901 0.65703 2.72484 1.19917 -2.93051 -0.93893 -1.13882 1.01469 3.00627 2.80907 -1.30423 0.71584 -1.12336 1.04652 3.06659 -1.65538 0.45335 2.50242 1.39223 -2.78223 -0.73315 -0.06457 3.12465 -3.11471 0.07451 3.07594 0.99259 -1.07606 0.90441 -1.17894 3.03560 -1.11660 3.08324 1.01459 -1.02032 1.08831 -3.10727 3.11873 -1.05582 1.03177 1.10210 -3.07245 -0.98485 -0.94400 1.16205 -3.03382 -3.13604 -1.02999 1.05732 1.13637 -3.04077 -0.95345 2.39038 -0.78884 -1.75594 1.34803 0.24711 -2.93210 2.27606 -0.89404 0.13216 -3.03794 -1.87196 1.24112 2.84284 0.65379 -1.40958 -0.34423 -2.53327 1.68654 3.10344 -0.04490 -0.00179 3.13306 -3.09885 0.04756 0.00612 -3.13065 3.10882 -0.03240 -0.00496 3.13702 -3.10784 0.04093 0.00584 -3.12857 -3.13433 0.01839 0.00281 -3.12765 3.13808 0.00666 0.00139 -3.13003 -0.00260 3.12757 -3.13747 -0.00730 -0.00597 3.12566 3.13082 -0.02073 0.00078 3.14039 -3.14119 -0.00158 -0.00257 3.13949 3.13180 -0.00932 0.00260 3.14096 -3.13701 0.00135 -0.00171 -3.14007 3.13941 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.007833 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172636e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 14 16 12 5 6 7 8 12 40 8 26 27 9 28 29 10 30 31 32 33 34 35 36 37 38 39 13 15 41 42 14 17 18 43 44 21 22 19 20 19 45 20 46 47 48 23 49 24 50 25 51 25 52 53 1.471 1.418 1.2698 1.4791 1.4836 1.486 1.4711 1.3745 1.0239 1.553 1.1156 1.1071 1.5544 1.1058 1.1072 1.5402 1.1187 1.1057 1.1031 1.1042 1.1057 1.1051 1.1062 1.1043 1.1051 1.1056 1.5286 1.5281 1.1089 1.1086 1.5422 1.419 1.4166 1.1047 1.1034 1.4172 1.4196 1.4135 1.4159 1.4093 1.097 1.4126 1.0961 1.0944 1.0944 1.4144 1.0975 1.4117 1.0968 1.413 1.096 1.4154 1.0961 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 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 14 5 5 6 8 8 12 3 3 3 8 8 26 3 3 3 9 9 28 3 3 3 10 10 30 4 4 4 5 5 32 6 6 6 34 34 35 7 7 7 37 37 38 13 13 13 15 15 41 2 2 4 11 11 17 1 1 1 12 12 43 11 11 21 1 1 19 13 13 19 13 13 20 16 16 17 16 16 18 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 6 7 7 12 40 40 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 41 42 41 42 42 4 14 14 17 18 18 12 43 44 43 44 44 21 22 22 19 20 20 19 45 45 20 46 46 17 47 47 18 48 48 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 117.719 114.6146 112.9968 115.4782 122.3951 120.1253 117.2694 110.6858 112.9437 108.997 108.4453 108.8706 106.7568 116.392 108.2037 107.3612 109.2354 109.0706 106.0896 113.3171 111.8327 107.3377 109.4799 108.6332 105.9014 112.4128 107.3032 109.7874 109.8054 109.2048 108.2302 111.2706 111.7092 110.14 108.0211 107.8742 107.6713 110.1904 112.2392 110.0703 108.2054 108.5941 107.428 115.5227 109.1602 108.3226 108.4101 109.1856 105.8064 124.6368 120.4966 114.8103 120.6853 121.3469 117.9339 113.8936 111.7986 104.7039 108.779 108.7869 108.6734 120.6088 120.9095 118.4619 115.1845 124.5488 120.2662 121.3885 119.5157 119.0947 121.6482 119.3372 119.014 119.5858 118.9399 121.4712 119.1764 121.4495 119.3716 120.9502 119.382 119.6678 120.8003 119.3073 119.8911 120.082 119.8679 120.05 120.2454 119.8096 119.945 119.4593 120.2762 120.2642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 12 12 12 40 40 40 8 8 40 40 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 15 15 41 41 42 42 13 13 41 41 42 42 2 2 2 4 4 4 11 11 18 18 11 11 17 17 11 11 22 22 11 11 21 21 1 1 20 20 1 1 19 19 13 13 45 45 13 13 46 46 15 15 49 49 15 15 50 50 21 21 51 51 22 22 52 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 14 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 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 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 12 43 44 19 20 8 26 27 8 26 27 9 28 29 9 28 29 10 30 31 10 30 31 5 32 33 5 32 33 2 14 2 14 4 32 33 4 32 33 4 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 18 17 18 17 18 21 22 21 22 21 22 1 43 44 1 43 44 19 45 19 45 20 46 20 46 23 49 23 49 24 50 24 50 17 47 17 47 18 48 18 48 16 47 16 47 16 48 16 48 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 -81.7127 42.0935 159.5747 -170.8605 9.3999 140.7147 -97.476 21.0037 -84.176 37.6334 156.1131 68.6892 -167.92 -53.8107 -65.2849 58.1059 172.2151 160.9157 -74.7601 40.979 -64.3798 59.9444 175.6835 -94.7351 26.0866 143.4934 79.8521 -159.3262 -41.9195 -3.7073 179.0201 -178.4406 4.2868 176.2406 56.868 -61.6569 51.8249 -67.5477 173.9274 -63.9725 176.6549 58.13 -58.4974 62.3209 -178.074 178.6476 -60.5341 59.071 63.104 -176.0778 -56.4726 -54.0609 66.6027 -173.8007 -179.654 -58.9904 60.6063 65.1345 -174.202 -54.6053 137.0542 -45.1071 -100.5077 77.331 14.2527 -167.9085 130.4497 -51.1896 7.6132 -174.0261 -107.2075 71.1532 162.8398 37.416 -80.8048 -19.7644 -145.1882 96.591 177.8009 -2.5922 -0.11 179.497 -177.54 2.7401 0.3562 -179.3637 178.1171 -1.8662 -0.2831 179.7337 -178.0606 2.3544 0.3345 -179.2505 -179.58 1.0576 0.1718 -179.1907 179.7936 0.3681 0.0664 -179.3591 -0.1495 179.1963 -179.7581 -0.4123 -0.3371 179.1005 179.3836 -1.1787 0.044 179.9291 -179.9728 -0.0877 -0.1476 179.8772 179.4351 -0.5402 0.149 179.9678 -179.7359 0.083 -0.0977 -179.9166 179.8775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 AuxInfo=1/0/N:9,10,6,7,25,23,24,21,22,17,18,19,20,8,5,11,14,15,13,16,12,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;;s2s4;s11;s1s12;s11;s1;s13;s13;s16s17;s16s18;s15;s15;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s11;s11;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2863028 0.0940495 0.0797751 -9.96417 -9.96198 -9.92708 -9.91665 -9.91513 -9.91269 -9.90966 -9.90863 -9.90681 -9.90491 -9.90479 -9.90281 -9.90213 -9.90073 -9.90053 -9.89926 -9.89867 -9.89725 -9.87927 -9.87422 -0.99257 -0.96903 -0.84340 -0.82611 -0.79342 -0.78026 -0.72553 -0.69910 -0.68711 -0.68272 -0.68049 -0.67629 -0.65635 -0.63229 -0.60747 -0.57248 -0.56426 -0.56158 -0.54719 -0.54050 -0.52822 -0.51887 -0.49919 -0.49668 -0.46727 -0.46225 -0.44790 -0.43389 -0.42718 -0.42398 -0.41406 -0.41023 -0.40199 -0.39735 -0.39463 -0.38744 -0.38262 -0.37521 -0.37423 -0.36946 -0.36689 -0.36515 -0.35783 -0.35008 -0.34915 -0.34333 -0.33128 -0.32751 -0.32596 -0.32099 -0.31786 -0.30969 -0.30568 -0.30211 -0.30117 -0.29322 -0.28874 -0.28750 -0.28369 -0.27934 -0.23481 -0.22662 -0.22073 -0.21632 -0.21103 -0.18945 -0.15965 -0.04359 -0.03518 -0.03368 -0.02124 -0.01944 0.05296 0.06858 0.07963 0.08806 0.09309 0.09466 0.09673 0.09911 0.09933 0.10233 0.10829 0.11495 0.11939 0.12359 0.12909 0.13223 0.13704 0.13764 0.14093 0.14613 0.14750 0.14899 0.15177 0.15640 0.15804 0.16022 0.16519 0.17036 0.17424 0.17635 0.17985 0.18158 0.18568 0.19014 0.19335 0.20109 0.20152 0.20296 0.21113 0.21722 0.22360 0.22600 0.22659 0.23575 0.23858 0.24140 0.25438 0.25753 0.26260 0.26661 0.27027 0.27323 0.28441 0.28766 0.29278 0.30124 0.30429 0.30692 0.31480 0.31628 0.31969 0.32174 0.33472 0.33873 0.34075 0.34567 0.34716 0.35570 0.35749 0.36018 0.36104 0.36632 0.36764 0.37310 0.37534 0.38394 0.39187 0.39412 0.39815 0.40177 0.40429 0.40883 0.41255 0.41621 0.42363 0.42854 0.43062 0.43219 0.43830 0.44340 0.44902 0.45655 0.45934 0.46187 0.47025 0.48373 0.48517 0.49555 0.50537 0.51663 0.52146 0.53400 0.53978 0.54742 0.55502 0.56592 0.58160 0.60493 0.61986 0.62752 0.63487 0.64424 0.65142 0.65291 0.65382 0.66588 0.67160 0.71104 0.71409 0.73018 0.73954 0.75060 0.76073 0.77437 0.79253 0.80890 0.81632 0.84023 0.85060 0.86774 0.87117 0.88630 0.89965 0.90441 0.91143 0.91461 0.91718 0.92530 0.94031 0.94491 0.95633 0.95987 0.97603 0.97796 0.99056 0.99696 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-0.20668 -0.74134 -0.11576 -0.94280 1.40987 2.79671 0.65244 0.18198 -0.33016 -0.03300 -0.18169 -0.07230 0.43077 -0.19042 -2.28572 0.00489 -0.04227 -0.00654 0.07131 -0.06301 -0.08814 0.00110 0.00049 -0.05675 -0.10441 -0.02679 -0.02534 0.01988 -0.00980 -0.01983 -0.04622 -0.01318 0.00470 0.01116 0.00373 -0.02360 -0.06022 0.01852 -0.03196 -0.01589 0.00207 0.00038 0.00044 0.00561 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 1 0.7712 0.8773 -2.5638 2.8174 -152.5358 -141.5170 -153.9533 -1.7904 10.1539 5.2652 -3.2004 7.8183 -4.6179 -1.7904 10.1539 5.2652 209.2566 -202.1959 -135.8415 66.8829 -96.9404 -38.1770 74.9538 -54.6412 -45.8316 -12.2627 -13671.3586 -2253.5909 -3009.3487 98.5646 834.0387 80.8840 -671.9979 695.9554 -558.1248 -2497.2992 -2890.5812 -874.0140 -169.5410 102.6432 -12.7282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:9,10,6,7,25,23,24,21,22,17,18,19,20,8,5,11,14,15,13,16,12,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;;s2s4;s11;s1s12;s11;s1;s13;s13;s16s17;s16s18;s15;s15;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s11;s11;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2597712 0.0918307 0.0770117 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= 289 289 290 290 290 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 16936 LenP2D= 50651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.04774357032 -1075.08580848731 -0.038064916997 -1075.35215955847 -0.266351071156 -1074.47727381182 0.874885746654 -1075.45016289521 -0.972889083393 -1075.52766444306 -0.077501547855 -1075.53031396113 -0.002649518065 -1075.53046306328 -0.000149102155 -1075.53051286481 -0.000049801523 -1075.53031046815 0.000202396655 -1075.53031409435 -0.000003626201 -1075.53031195206 0.000002142296 -1075.53031566634 -0.000003714282 -1075.53031576329 -0.000000096950 -1075.53031576777 -0.000000004482 -1075.53031576797 -0.000000000199 -1075.53031576801 -0.000000000038 -1075.53031577 17 1.070913026615e+03 -6.664938189999e+03 2.437730051037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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. 3.03410097e-01 3.45167866e-01 -1.00868645e+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 8 8 7 7 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 -0.001199268 0.012380756 0.003457425 -0.021511972 -0.060579858 0.027390225 0.013625060 -0.007731674 -0.000497031 -0.005200447 -0.004915948 0.000812017 -0.011567480 0.004010767 -0.000975298 -0.012474830 0.007858903 -0.000703670 -0.002834367 0.009492494 0.004601960 0.001769071 0.003651057 0.006344669 0.002601441 -0.003682386 -0.001500155 -0.003213621 -0.001533048 0.001358746 -0.001578040 0.004187334 -0.014282031 0.013291538 0.050442362 -0.022431486 0.003209779 0.002959070 -0.007258780 -0.001007757 0.008569753 0.009166668 -0.005837825 0.001743487 -0.007607413 -0.000186753 0.014155049 -0.001514768 0.002380523 0.003705275 -0.003341294 0.001260488 -0.005262343 -0.001632139 0.000747272 -0.000604750 -0.000507161 -0.002583043 -0.005891926 0.004358987 -0.001150758 -0.001732718 -0.001893057 0.000040190 0.003987772 0.002340756 0.001351114 -0.010495760 -0.004313653 0.006617404 0.003786556 0.007316009 0.007330985 -0.006582918 0.002459653 0.000487560 -0.001583646 0.001866870 -0.003441498 -0.000202052 0.000684844 0.004446196 0.001730780 0.000638536 -0.000405461 -0.003262012 0.001096907 0.002081643 -0.001448290 -0.000200934 -0.000074555 0.000939698 -0.006007535 0.007202056 0.005906958 -0.003325704 0.004114854 -0.004145015 -0.002018317 0.006176952 0.002639455 0.002497874 -0.001157778 -0.005767239 0.000999049 -0.000678063 0.000837784 -0.006864163 0.000049450 0.003952504 0.002205969 -0.000820421 -0.002304782 -0.006003096 -0.002266401 -0.006462780 0.002659742 0.003949841 0.002946621 0.002642559 0.003536557 -0.002230228 0.001554077 -0.002715721 0.000368250 0.003489317 -0.003193406 -0.002613282 0.000561802 -0.002876101 -0.007838658 0.000862834 0.002439854 0.002115235 -0.003183636 0.000699558 -0.002967853 -0.000841905 -0.001535611 0.003395049 0.002411099 -0.002611896 -0.002992546 0.002466701 -0.004587748 -0.000557969 -0.004330592 -0.000871117 0.004635804 0.002109055 0.000655189 -0.004721941 -0.001952292 0.003432622 0.001283055 0.003374528 0.004084738 -0.003570206 0.001457231 0.060579858 0.008418820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.54448600377 -1075.54451459100 -0.000028587227 -1075.54451376808 0.000000822917 -1075.54451477585 -0.000001007771 -1075.54451482220 -0.000000046346 -1075.54451483259 -0.000000010389 -1075.54451483378 -0.000000001191 -1075.54451483380 -0.000000000022 -1075.54451483380 -0.000000000001 -1075.54451483 9 1.070002906598e+03 -6.597261533504e+03 2.404400174725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803563 -18.733983 -14.027389 -13.981954 -10.001122 -9.969872 -9.965455 -9.927776 -9.918404 -9.916222 -9.916200 -9.915968 -9.912671 -9.911936 -9.911081 -9.909463 -9.909120 -9.908680 -9.906584 -9.905925 -9.905347 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0.923310 0.929870 0.942692 0.951601 0.957135 0.971018 0.975983 0.985511 0.988452 1.002798 1.020805 1.029974 1.036341 1.052728 1.058752 1.069083 1.075626 1.078995 1.083718 1.098601 1.104030 1.108557 1.120104 1.123042 1.134838 1.146717 1.157560 1.170830 1.175920 1.202371 1.214984 1.241538 1.250706 1.255208 1.286426 1.316944 1.346334 1.353974 1.376696 1.382783 1.408327 1.481823 1.488115 1.505422 1.538975 1.710286 1.807327 22.272636 22.359980 22.416149 22.488976 22.532555 22.543373 22.550088 22.556350 22.563746 22.573922 22.576263 22.625543 22.630608 22.641932 22.645025 22.653729 22.675258 22.697568 22.723450 22.776256 22.782300 31.482482 31.536919 41.559016 41.562882 29.116403 29.117818 22.045598 22.049746 15.957435 15.956992 15.956854 15.958099 15.958314 15.955871 15.959405 15.955695 15.959169 15.954331 15.954924 15.954375 15.954303 15.955869 15.955947 15.955814 15.956326 15.955033 15.954683 15.957474 15.957113 2.483012 2.505399 2.057590 1.792894 1.495331 1.506269 1.553866 1.569943 1.582222 1.455940 1.552780 1.604384 1.656371 1.566123 1.639273 1.488684 1.397066 1.436059 1.463685 1.601154 1.556874 1.444064 1.411759 1.418656 1.241435 1.034450 1.305440 1.137801 1.215419 1.232048 1.210347 1.281896 1.323223 1.388224 1.096959 1.383479 1.205653 1.424470 1.188041 1.212017 1.252337 1.103133 1.422862 1.518548 1.258475 1.634794 1.344459 1.263510 1.418874 1.204119 1.206425 1.273144 1.369564 1.283739 1.344826 1.521387 1.242737 1.734327 1.425640 1.464769 1.139129 1.141970 1.320925 1.946911 1.940892 1.955155 1.734909 1.337884 1.423749 1.456108 1.543251 2.127526 2.061252 1.373990 1.136989 1.260762 1.537349 1.473671 1.219359 1.151165 1.254474 1.246446 1.208109 1.379566 1.432313 1.204855 1.176918 1.261451 1.182144 1.176745 1.284675 1.608163 1.381016 1.342783 1.171769 1.286351 1.246427 1.280757 1.395941 1.158637 1.307344 0.966701 1.242551 1.293078 1.137685 1.175196 1.364385 1.538140 1.409430 1.351777 1.332649 1.395011 1.174667 1.030905 1.384752 1.219052 1.321316 1.183029 1.469885 1.566310 1.225921 1.423815 1.403994 1.314131 1.401920 1.572711 1.448842 1.438414 1.625884 1.396903 1.567928 1.415380 1.501221 1.944971 1.569451 1.678914 1.776041 1.548004 1.592303 1.883938 1.770608 1.811312 2.099984 1.794132 1.923418 1.799167 1.669337 1.581301 1.906551 2.008496 2.192552 1.904870 1.686439 1.941023 1.777356 1.938641 2.258557 2.179252 1.993904 1.953822 1.927797 2.279154 2.056202 1.931439 1.930871 1.849075 2.079805 2.018387 2.099550 1.775278 2.317066 2.659279 2.307498 2.061708 2.280086 1.936426 1.933853 2.042664 2.057103 2.133504 2.501141 2.772913 3.002906 2.289850 2.346263 2.184315 2.250327 2.559722 1.825113 2.347794 2.525251 2.312555 2.448310 2.276715 2.354178 2.527853 2.528599 2.389478 2.162348 2.674594 2.654351 2.821791 2.663714 2.734373 2.810836 2.909110 2.942599 2.906696 2.939210 2.849588 2.914795 2.944761 2.822044 2.969304 2.908336 2.924016 2.877157 3.037656 2.984034 2.909663 2.908760 2.816856 2.929299 2.786697 2.906597 2.684532 2.621933 2.610915 2.538782 2.717454 2.739350 2.712150 2.612959 2.763938 2.774974 2.583607 2.660621 2.595288 2.605107 2.727023 2.759724 2.761105 2.687412 2.963276 2.848747 2.751409 3.134118 2.744250 2.765089 2.819395 3.763739 2.906729 3.044244 3.423350 5.117036 5.395734 57.409522 57.405847 57.407512 57.404701 57.409360 57.406844 57.410224 57.406041 57.407928 57.389286 57.408082 57.401905 57.379646 57.394910 57.383827 57.383955 57.393968 57.388492 57.397167 57.380652 57.383433 80.073826 80.071958 105.842045 105.842568 1.070002906598D+03 PT28980.500S Fri Dec 8 23:21:23 2017 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13226 0.85940 0.93843 0.90530 1.19728 1.17494 1.08471 0.38208 0.35925 0.24178 1.13243 0.85926 0.96979 0.83394 1.21292 1.05648 1.14597 0.39534 0.24339 0.37888 1.15949 0.83081 0.83680 0.76358 1.04544 1.03293 0.90588 0.24410 0.20611 0.06586 1.15917 0.83117 0.82480 0.70385 1.02191 1.03520 1.05134 0.22751 0.23120 0.26231 1.17437 0.81418 0.73532 0.62468 0.83489 0.91093 0.87644 0.11109 0.16912 0.08853 1.17435 0.81424 0.73340 0.61795 0.91641 0.91975 0.78633 0.16370 0.17910 0.07595 1.17435 0.81423 0.73310 0.61986 0.88467 0.82367 0.91543 0.08406 0.09210 0.17449 1.17436 0.81418 0.73274 0.64085 0.81808 0.91709 0.88335 0.11102 0.20495 0.09364 1.17421 0.81439 0.72715 0.66689 0.90257 0.91008 0.91549 0.18323 0.19116 0.21030 1.17422 0.81433 0.72763 0.67064 0.87126 0.93046 0.92047 0.13359 0.23776 0.22436 1.17419 0.81410 0.71782 0.73878 0.89049 0.92253 0.89557 0.15502 0.26793 0.16988 1.17448 0.81411 0.79193 0.23300 0.86046 0.84146 0.81348 0.09793 0.07573 0.12226 1.17435 0.81398 0.75455 0.37431 0.82716 0.91995 0.85804 0.08826 -0.29547 -0.05293 1.17436 0.81403 0.74639 0.66647 0.88757 0.88874 0.83853 0.12739 0.17558 0.13491 1.17439 0.81396 0.75890 0.36340 0.85620 0.89449 0.84279 -0.03726 -0.15094 -0.04327 1.17443 0.81399 0.77690 0.29230 0.80808 0.94764 0.79671 0.11128 -0.09435 0.01491 1.17437 0.81402 0.75187 0.54449 0.82949 0.92885 0.86915 0.22153 0.12008 0.19422 1.17435 0.81395 0.74940 0.56857 0.82173 0.94669 0.86102 0.14644 0.18942 0.12049 1.17432 0.81406 0.74831 0.54562 0.83453 0.93697 0.87198 0.16680 0.18246 0.12953 1.17427 0.81407 0.74725 0.51785 0.85869 0.91431 0.88712 0.18117 0.07952 0.17628 1.17436 0.81403 0.75213 0.53920 0.88014 0.89999 0.85106 0.20460 0.11372 0.23684 1.17435 0.81401 0.75190 0.53797 0.86891 0.91727 0.84692 0.08692 0.21940 0.16493 1.17439 0.81412 0.75596 0.50827 0.86488 0.91537 0.84054 0.05163 0.16888 0.12898 1.17439 0.81411 0.75621 0.51154 0.87577 0.89808 0.84742 0.14686 0.00585 0.19706 1.17438 0.81415 0.75476 0.52271 0.87844 0.90412 0.84020 0.16254 0.07778 0.12415 0.51385 0.26674 0.51469 0.28349 0.51476 0.27192 0.51458 0.26983 0.51606 0.29340 0.51428 0.26985 0.50509 0.25344 0.50908 0.25618 0.51621 0.25431 0.51511 0.26326 0.51267 0.26639 0.51027 0.25508 0.51675 0.26992 0.51384 0.27107 0.49224 0.17981 0.51015 0.26827 0.50962 0.26576 0.50931 0.25328 0.50800 0.23674 0.51971 0.23877 0.51729 0.23606 0.51493 0.22496 0.51657 0.21774 0.52092 0.24015 0.51907 0.23683 0.51994 0.25195 0.51967 0.25211 0.51976 0.24855 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 O O N N 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 -0.275436 -0.228406 -0.091007 -0.348455 -0.339543 -0.381186 -0.315947 -0.390265 -0.695468 -0.704729 -0.746299 0.175146 0.537801 -0.453974 0.527346 0.358105 -0.448063 -0.392058 -0.404575 -0.350528 -0.466084 -0.382582 -0.223009 -0.227288 -0.253224 0.219412 0.201820 0.213323 0.215586 0.190540 0.215865 0.241467 0.234738 0.229479 0.221632 0.220938 0.234651 0.213330 0.215085 0.327948 0.221585 0.224619 0.237417 0.255264 0.241521 0.246658 0.260105 0.265691 0.238928 0.244102 0.228108 0.228226 0.231691 0.00000 -9.96987 -9.96545 -9.92778 -9.91840 -9.91622 -9.91620 -9.91597 -9.91267 -9.91194 -9.91108 -9.90946 -9.90912 -9.90868 -9.90658 -9.90593 -9.90535 -9.90469 -9.90253 -9.88149 -9.87858 -0.97817 -0.94366 -0.84700 -0.82810 -0.78711 -0.77468 -0.72087 -0.69833 -0.68363 -0.67998 -0.67945 -0.67303 -0.65704 -0.63282 -0.60978 -0.57395 -0.56589 -0.56016 -0.54636 -0.53992 -0.52931 -0.51808 -0.49644 -0.49329 -0.46732 -0.46003 -0.44412 -0.43362 -0.42706 -0.42373 -0.41213 -0.41078 -0.40203 -0.39681 -0.39534 -0.38721 -0.38069 -0.37416 -0.37301 -0.36637 -0.36559 -0.36331 -0.35801 -0.35211 -0.34585 -0.33984 -0.32960 -0.32867 -0.32518 -0.32199 -0.31649 -0.30977 -0.30371 -0.30143 -0.30068 -0.29622 -0.29212 -0.28873 -0.28438 -0.28136 -0.23345 -0.22561 -0.22118 -0.21869 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0.66625 0.70508 0.70910 0.72793 0.74312 0.74815 0.75513 0.76697 0.79311 0.81057 0.81161 0.83923 0.84979 0.86314 0.86738 0.88261 0.89413 0.89850 0.90412 0.91326 0.91527 0.92331 0.92987 0.94269 0.95160 0.95714 0.97102 0.97598 0.98551 0.98845 1.00280 1.02080 1.02997 1.03634 1.05273 1.05875 1.06908 1.07563 1.07899 1.08372 1.09860 1.10403 1.10856 1.12010 1.12304 1.13484 1.14672 1.15756 1.17083 1.17592 1.20237 1.21498 1.24154 1.25071 1.25521 1.28643 1.31694 1.34633 1.35397 1.37670 1.38278 1.40833 1.48182 1.48811 1.50542 1.53898 1.71029 1.80733 22.27264 22.35998 22.41615 22.48898 22.53256 22.54337 22.55009 22.55635 22.56375 22.57392 22.57626 22.62554 22.63061 22.64193 22.64503 22.65373 22.67526 22.69757 22.72345 22.77626 22.78230 31.48248 31.53692 41.55902 41.56288 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 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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 1.13233 0.85936 0.94109 0.91806 1.17195 1.16137 1.09445 0.37609 0.36351 0.27566 1.13252 0.85919 0.97300 0.85797 1.19578 1.03045 1.14945 0.40774 0.27202 0.39017 1.15934 0.83101 0.82524 0.72966 1.07746 1.03311 0.91386 0.25556 0.19334 0.06826 1.15916 0.83117 0.82583 0.69639 1.03124 1.04213 1.03900 0.23683 0.24652 0.22944 1.17436 0.81421 0.73516 0.62053 0.83783 0.89766 0.88943 0.11835 0.14539 0.10365 1.17436 0.81426 0.73367 0.62069 0.91936 0.91962 0.78191 0.17355 0.17267 0.07294 1.17434 0.81426 0.73294 0.61681 0.88669 0.82818 0.91043 0.09479 0.09205 0.16530 1.17434 0.81419 0.73470 0.62810 0.81642 0.91813 0.89639 0.10751 0.19515 0.10148 1.17426 0.81441 0.72583 0.67698 0.89642 0.90380 0.90409 0.18914 0.19711 0.20297 1.17425 0.81435 0.72590 0.68265 0.86954 0.92132 0.91614 0.13906 0.22783 0.22471 1.17422 0.81411 0.71869 0.73222 0.88861 0.90831 0.89701 0.16375 0.21948 0.18661 1.17454 0.81416 0.79127 0.24490 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0.02085 0.15917 1.17442 0.81417 0.75470 0.53626 0.83923 0.89152 0.87195 0.18578 0.12946 0.05113 0.51241 0.27354 0.51644 0.28359 0.51753 0.26345 0.51703 0.27112 0.51355 0.29973 0.51743 0.26055 0.50987 0.24403 0.51285 0.25484 0.51169 0.26526 0.51159 0.26712 0.50895 0.27611 0.50861 0.26370 0.51274 0.27561 0.50944 0.27708 0.48846 0.17554 0.51063 0.26453 0.51029 0.26439 0.50866 0.24860 0.50948 0.22809 0.51626 0.24822 0.51442 0.23822 0.51199 0.23473 0.51393 0.22927 0.51662 0.25246 0.51516 0.24282 0.51628 0.25866 0.51618 0.25851 0.51593 0.25577 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 O O N N 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 -0.293871 -0.268285 -0.086844 -0.337716 -0.336564 -0.383024 -0.315794 -0.386419 -0.685010 -0.695746 -0.703010 0.183012 0.505144 -0.445651 0.493001 0.346064 -0.434247 -0.390510 -0.390957 -0.335686 -0.447867 -0.372762 -0.221837 -0.226837 -0.248616 0.214053 0.199974 0.219018 0.211858 0.186720 0.222023 0.246097 0.232304 0.223045 0.221290 0.214936 0.227683 0.211649 0.213481 0.336000 0.224841 0.225321 0.242744 0.262427 0.235523 0.247360 0.253280 0.256795 0.230922 0.242015 0.225064 0.225306 0.228303 0.00000 3.68884429e-01 4.08593555e-01 -1.14413150e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9376 1.0385 -2.9081 3.2272 -152.5309 -141.6593 -154.0204 -3.6773 10.7340 4.0860 -3.1274 7.7442 -4.6169 -3.6773 10.7340 4.0860 186.1723 -211.5961 -149.4039 65.1985 -103.9306 -49.8628 89.3205 -62.3589 -46.3631 -12.6766 -14088.2772 -2703.2568 -3092.5310 22.8650 877.1471 86.5225 -770.8562 720.8225 -644.5714 -2562.2096 -2907.3336 -958.7413 -212.9288 99.5436 -30.8687 0 -1075.5445148 4.951E-9 1.136E-5 -2.3251165,5.7576482,-3.4325317,-2.7339917,7.9805,3.0378165 C01 [X(C21H28N2O2)] 0.3688844 0.4085936 -1.1441315 @ -0.000009033 -0.000027242 -0.000024698 0.000009056 0.000001954 0.000016987 -0.000039417 0.000021311 -0.000008586 -0.000000031 -0.000009526 -0.000007564 0.000029247 0.000019113 0.000021619 0.000012958 0.000008820 -0.000023582 -0.000013278 -0.000032438 0.000005265 -0.000000020 0.000009569 -0.000021482 -0.000012536 -0.000001313 -0.000009572 0.000012410 0.000006531 0.000001113 0.000015386 0.000002722 -0.000012885 0.000003362 0.000003409 0.000003631 -0.000010738 -0.000012421 0.000020426 -0.000004765 -0.000018887 0.000020050 -0.000006683 0.000003672 -0.000020221 -0.000016144 -0.000012040 0.000051063 -0.000008016 0.000016728 0.000018291 0.000011746 -0.000010636 -0.000013794 0.000025381 0.000011651 -0.000024566 -0.000007144 0.000013100 0.000000773 -0.000014443 0.000018893 0.000006681 0.000012365 -0.000006206 0.000015019 0.000007759 -0.000012240 0.000000179 -0.000003602 0.000011851 0.000004772 0.000002784 -0.000004110 -0.000011392 0.000006115 -0.000000895 -0.000007740 -0.000002592 0.000001954 0.000001429 0.000004532 0.000004007 0.000007148 0.000000403 0.000008736 -0.000003548 0.000002885 -0.000003135 -0.000001875 -0.000009964 -0.000006584 -0.000010044 0.000011029 0.000000374 0.000002239 -0.000002038 -0.000006274 0.000006377 0.000005588 0.000006334 0.000000964 0.000000637 -0.000001308 -0.000005439 0.000004962 0.000010003 -0.000002614 -0.000007124 0.000002171 0.000001603 0.000001255 0.000002863 -0.000011123 0.000003081 0.000000383 -0.000003843 -0.000005211 -0.000005365 -0.000001251 0.000001464 -0.000004486 -0.000000558 -0.000003434 0.000004385 0.000012649 0.000003651 -0.000005365 0.000000521 -0.000003277 -0.000006838 0.000007294 0.000003515 0.000000278 0.000001511 -0.000002137 0.000000234 0.000000969 -0.000001827 -0.000001102 0.000010226 -0.000008255 -0.000005900 -0.000002061 -0.000000185 0.000003090 -0.000006497 -0.000001751 0.000003226 -0.000000102 -0.000000673 0.000004367 -0.000006955 0.000001435 -0.000005804 0.000002697 0.000001311 -0.000001615 0.000000495 312.23689999999976 AuxInfo=1/0/N:9,10,6,7,25,23,24,21,22,17,18,19,20,8,5,11,14,15,13,16,12,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;;s2s4;s11;s1s12;s11;s1;s13;s13;s16s17;s16s18;s15;s15;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s11;s11;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000226193 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:9,10,6,7,25,23,24,21,22,17,18,19,20,8,5,11,14,15,13,16,12,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;;s2s4;s11;s1s12;s11;s1;s13;s13;s16s17;s16s18;s15;s15;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s11;s11;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8514.inp" -scrdir="/scratch/" chk=000226193-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 000226193 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000062 0.107054 0.023787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2047.3139570331 306 712 306 92 92 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 53 53 53 1.00e+00 60 F C21H28N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:9,10,6,7,25,23,24,21,22,17,18,19,20,8,5,11,14,15,13,16,12,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,24.1/rA:53OO1NNCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;;s2s4;s11;s1s12;s11;s1;s13;s13;s16s17;s16s18;s15;s15;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s11;s11;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2597712 0.0918307 0.0770117 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= 21321 NPrTT= 107562 LenC2= 16936 LenP2D= 50651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.07814624289 -1075.22513981644 -0.146993573557 -1075.29358778180 -0.068447965355 -1074.61984143202 0.673746349780 -1075.48900055564 -0.869159123622 -1075.53964982137 -0.050649265731 -1075.54400280266 -0.004352981290 -1075.54411584724 -0.000113044574 -1075.54417243800 -0.000056590767 -1075.54443052593 -0.000258087929 -1075.54443166652 -0.000001140584 -1075.54442733072 0.000004335793 -1075.54443567890 -0.000008348181 -1075.54443584117 -0.000000162267 -1075.54443584427 -0.000000003103 -1075.54443584453 -0.000000000259 -1075.54443584458 -0.000000000050 -1075.54443584 17 1.070003366151e+03 -6.597262031397e+03 2.404400272368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 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= 650000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.72D+02 7.32D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.13D+02 2.62D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.84D-01 3.85D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 8.42D-05 5.23D-04. 88 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.49D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.04D-12 8.96D-08. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 6.70D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 729 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.822 25.047 254.039 -4.456 -4.283 217.848 374.769 46.467 451.301 -10.390 -22.469 439.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7440.400S Fri Dec 8 23:52:43 2017 -18.80358 -18.73398 -14.02737 -13.98193 -10.00111 -9.96987 -9.96546 -9.92776 -9.91840 -9.91622 -9.91620 -9.91596 -9.91267 -9.91194 -9.91108 -9.90946 -9.90912 -9.90868 -9.90659 -9.90592 -9.90535 -9.90469 -9.90253 -9.88150 -9.87858 -0.97818 -0.94366 -0.84699 -0.82809 -0.78710 -0.77467 -0.72087 -0.69832 -0.68364 -0.67998 -0.67945 -0.67303 -0.65704 -0.63282 -0.60978 -0.57395 -0.56588 -0.56016 -0.54637 -0.53993 -0.52930 -0.51808 -0.49643 -0.49328 -0.46731 -0.46002 -0.44412 -0.43362 -0.42705 -0.42373 -0.41213 -0.41078 -0.40203 -0.39681 -0.39533 -0.38721 -0.38070 -0.37416 -0.37302 -0.36637 -0.36559 -0.36332 -0.35801 -0.35211 -0.34585 -0.33984 -0.32960 -0.32867 -0.32518 -0.32199 -0.31650 -0.30977 -0.30371 -0.30143 -0.30068 -0.29622 -0.29212 -0.28874 -0.28438 -0.28136 -0.23347 -0.22561 -0.22119 -0.21868 -0.20975 -0.19273 -0.15464 -0.04775 -0.03851 -0.03644 -0.03029 -0.02518 0.04071 0.06486 0.07903 0.08621 0.08860 0.08996 0.09429 0.09847 0.09854 0.10201 0.10740 0.11254 0.11744 0.12495 0.13015 0.13109 0.13311 0.13865 0.14078 0.14265 0.14710 0.14820 0.14843 0.15236 0.15508 0.16092 0.16277 0.16676 0.16985 0.17285 0.17701 0.18019 0.18183 0.18461 0.19147 0.19668 0.19887 0.19990 0.20679 0.20989 0.21880 0.22512 0.22890 0.23210 0.23638 0.23801 0.24606 0.25567 0.25797 0.26673 0.26981 0.27047 0.28290 0.28523 0.29054 0.29182 0.29764 0.30234 0.30799 0.30970 0.31748 0.31829 0.32107 0.32847 0.33665 0.34051 0.34595 0.34755 0.35086 0.35349 0.35619 0.35675 0.36430 0.36752 0.37248 0.38186 0.38851 0.39014 0.39491 0.39581 0.39721 0.40327 0.40756 0.41247 0.41895 0.42045 0.42642 0.42717 0.43013 0.43862 0.44172 0.44492 0.45139 0.45840 0.47113 0.47239 0.48027 0.48165 0.49960 0.50661 0.50916 0.51787 0.52551 0.53180 0.54559 0.56080 0.57533 0.58810 0.61305 0.61660 0.62816 0.63092 0.63687 0.64299 0.64471 0.65353 0.66620 0.70511 0.70911 0.72793 0.74311 0.74813 0.75512 0.76695 0.79311 0.81058 0.81160 0.83923 0.84978 0.86314 0.86738 0.88260 0.89413 0.89848 0.90411 0.91327 0.91527 0.92330 0.92987 0.94270 0.95161 0.95714 0.97101 0.97597 0.98550 0.98844 1.00277 1.02079 1.02998 1.03634 1.05269 1.05874 1.06906 1.07562 1.07899 1.08372 1.09861 1.10403 1.10854 1.12010 1.12305 1.13484 1.14670 1.15757 1.17084 1.17592 1.20234 1.21498 1.24153 1.25066 1.25522 1.28643 1.31692 1.34632 1.35398 1.37668 1.38278 1.40831 1.48187 1.48811 1.50542 1.53899 1.71030 1.80734 22.27264 22.35998 22.41616 22.48898 22.53256 22.54337 22.55009 22.55635 22.56375 22.57392 22.57627 22.62555 22.63061 22.64193 22.64502 22.65373 22.67526 22.69757 22.72345 22.77626 22.78230 31.48250 31.53694 41.55901 41.56288 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 O O N N 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 -0.293807 -0.268323 -0.086958 -0.337742 -0.336594 -0.382988 -0.315408 -0.386424 -0.685072 -0.695923 -0.703011 0.183205 0.505035 -0.445847 0.492900 0.345865 -0.434377 -0.390241 -0.390836 -0.335652 -0.447896 -0.372603 -0.221838 -0.226895 -0.248513 0.214076 0.199981 0.218984 0.211834 0.186667 0.221956 0.246076 0.232324 0.223054 0.221307 0.214948 0.227726 0.211666 0.213479 0.335972 0.224852 0.225362 0.242772 0.262481 0.235532 0.247365 0.253245 0.256782 0.230919 0.241965 0.225055 0.225327 0.228234 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 N N C C C C C C C C C C C C C C C C C C C C C -0.293807 -0.268323 -0.086958 -0.001770 0.077463 0.047831 0.093215 0.091976 -0.025764 -0.043052 -0.252797 0.183205 0.505035 0.059406 0.492900 0.345865 -0.198844 -0.142877 -0.137591 -0.078869 -0.216977 -0.130638 0.003217 -0.001568 -0.020279 0.00000 4.71877413e-01 5.53024682e-01 1.04102408e+00 2.58822394e+02 2.50469019e+01 2.54039281e+02 -4.45597594e+00 -4.28256232e+00 2.17848402e+02 -11.6832 -6.1014 -2.8448 -0.0006 -0.0001 0.0005 6.1587 11.2363 16.1889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8513 9.8455 16.1639 24.1616 26.6978 35.9261 44.6762 49.8643 56.9134 64.7416 88.2950 100.1401 130.5150 163.8473 185.6075 191.4940 210.2755 232.8001 260.1781 266.5984 273.3235 283.1848 298.0809 310.9534 334.6112 359.9342 378.8758 399.8816 403.9555 413.0816 452.8161 484.5929 494.1716 504.0114 515.1385 546.8948 579.3501 598.2137 616.9301 632.4698 654.0517 659.8767 700.7931 704.4000 726.3384 746.5639 759.1634 767.5244 771.8087 798.5597 801.4280 825.1944 829.1842 837.9903 854.9975 869.2718 897.9611 907.0178 939.5895 963.7342 966.0316 975.0990 977.2352 983.9551 990.6580 995.4407 998.9453 1006.4405 1023.1545 1026.7957 1050.8040 1065.8883 1073.8308 1081.1013 1085.0814 1086.8990 1115.1204 1116.8955 1171.2165 1173.4831 1179.1233 1184.8224 1188.1465 1197.3644 1199.8085 1204.7389 1220.9646 1231.3496 1238.6428 1254.8234 1281.6636 1285.7237 1298.2341 1314.8303 1321.4167 1323.2846 1334.2224 1337.3191 1340.8071 1370.9732 1373.7230 1379.0547 1379.4273 1382.5910 1387.0222 1414.4519 1439.7227 1449.9480 1452.7766 1458.7114 1460.7513 1466.5472 1472.4339 1476.3151 1480.4831 1484.2706 1486.8804 1491.0254 1496.7718 1507.8812 1585.2917 1594.1532 1614.1688 1619.6452 1623.0244 2867.0539 2900.7498 2966.9262 2977.6706 2983.2746 2989.6600 3011.8729 3019.2769 3021.4341 3025.4704 3027.4446 3040.2394 3072.2356 3076.2707 3081.1953 3089.2962 3091.2564 3094.8865 3113.1248 3119.4351 3123.6424 3132.0282 3132.8804 3143.5870 3159.2106 3161.9976 3163.8227 3521.2523 4.7312 3.9187 3.6076 4.0076 4.1894 5.5100 2.7612 4.7063 3.4147 4.8296 2.6671 3.2019 3.3392 1.6549 4.3849 3.1825 1.2057 4.3943 2.8771 2.8359 1.7088 2.3834 3.6983 3.2289 2.6044 3.8952 4.7312 2.3081 2.8076 2.9747 3.3996 2.7550 3.0166 2.9487 4.0252 4.8756 3.6839 4.2738 6.3141 6.0313 1.1409 3.7334 3.7192 2.1299 2.1294 2.8463 2.6405 1.3673 1.1332 2.4627 1.2042 3.3150 1.4023 1.8380 1.2485 2.7847 2.0455 1.4543 1.4878 1.6483 1.3636 2.4916 1.3917 6.5250 6.0900 1.3289 2.4035 2.5923 3.5878 2.2121 2.4546 2.0808 1.9466 1.5914 3.7550 2.2254 1.6741 1.3705 1.0843 1.7403 1.5874 1.2339 1.1575 2.4307 1.3585 2.0893 1.9166 1.6939 1.7620 1.5705 1.1646 1.6844 1.1564 1.3468 1.3140 1.2725 1.3538 1.3475 1.2296 1.2811 1.3026 1.2984 4.1892 7.7710 1.2574 3.0019 2.0783 1.0897 1.0865 1.0681 1.1518 1.0495 1.0710 1.0529 1.0490 2.2483 1.1360 1.9124 1.1142 2.0925 6.9343 6.1356 6.1267 6.5429 7.7197 1.0717 1.0682 1.0596 1.0351 1.0371 1.0606 1.0999 1.0900 1.0583 1.0639 1.0849 1.1003 1.0989 1.0988 1.1008 1.1005 1.1057 1.1048 1.0873 1.0863 1.0892 1.0887 1.0911 1.0960 1.0947 1.1015 1.0955 1.0772 0.0001 0.0002 0.0006 0.0014 0.0018 0.0042 0.0032 0.0069 0.0065 0.0119 0.0123 0.0189 0.0335 0.0262 0.0890 0.0688 0.0314 0.1403 0.1147 0.1188 0.0752 0.1126 0.1936 0.1839 0.1718 0.2973 0.4001 0.2175 0.2699 0.2991 0.4107 0.3812 0.4340 0.4413 0.6293 0.8592 0.7285 0.9011 1.4159 1.4215 0.2876 0.9578 1.0762 0.6227 0.6619 0.9347 0.8966 0.4746 0.3977 0.9253 0.4557 1.3300 0.5681 0.7604 0.5377 1.2398 0.9718 0.7049 0.7739 0.9020 0.7498 1.3958 0.7831 3.7221 3.5214 0.7758 1.4131 1.5471 2.2129 1.3741 1.5969 1.3929 1.3225 1.0959 2.6049 1.5489 1.2265 1.0073 0.8763 1.4120 1.3003 1.0206 0.9627 2.0532 1.1522 1.7867 1.6834 1.5133 1.5928 1.4570 1.1272 1.6405 1.1483 1.3718 1.3519 1.3128 1.4199 1.4199 1.3024 1.4187 1.4483 1.4548 4.6966 8.7521 1.4252 3.5386 2.5381 1.3497 1.3510 1.3391 1.4481 1.3300 1.3681 1.3521 1.3547 2.9183 1.4798 2.5050 1.4708 2.8032 10.2677 9.1869 9.4053 10.1126 11.9813 5.1904 5.2956 5.4955 5.4074 5.4384 5.5852 5.8789 5.8545 5.6921 5.7375 5.8585 5.9919 6.1108 6.1263 6.1572 6.1879 6.2251 6.2349 6.2086 6.2278 6.2617 6.2926 6.3094 6.3812 6.4373 6.4885 6.4609 7.8691 0.0574 0.1441 0.1112 0.0711 0.8749 1.8270 0.3350 3.2903 1.1322 4.1706 0.1661 0.4263 0.9254 2.5332 4.0027 3.3262 1.4601 1.1180 1.2686 1.1127 0.3492 2.1699 1.3425 9.2440 1.9613 28.6050 4.4552 4.8440 0.3224 0.1558 4.1967 10.0907 12.5514 7.7570 7.9280 9.3679 17.0524 17.4297 0.5554 1.7527 133.0441 7.5482 9.8536 31.4625 29.1270 2.9777 42.3017 9.9445 5.0240 37.6426 3.5839 2.5065 1.6122 41.6784 0.1797 7.8782 1.2831 4.3429 3.1099 2.0645 0.2168 12.1932 0.0709 62.0243 0.2443 0.7729 14.3598 5.5724 6.2556 9.2103 6.3162 15.6991 40.0197 12.1726 8.8082 21.2629 13.6876 14.0625 5.0392 82.7261 61.5484 23.5433 2.9368 1.9457 23.1276 24.6395 9.9791 109.8575 18.9122 24.8410 10.9797 2.4313 10.3743 0.9160 3.3310 5.0815 1.1118 4.2822 9.3193 12.0088 5.5083 15.6521 7.6823 2.2125 25.0009 0.5082 5.9108 23.6370 19.9236 10.4984 23.7561 15.6742 0.9923 2.0294 6.3729 28.9223 47.2491 185.3317 7.5746 103.7250 2.7148 2.3336 8.1701 79.6908 147.6535 72.2482 81.7725 29.7474 26.2536 27.6785 45.4409 13.1865 14.8024 24.6149 40.2366 16.4364 16.8970 43.3655 64.3180 49.5120 42.1783 9.3506 13.4735 9.5245 3.2055 15.5751 12.3160 10.9049 42.5737 9.8775 26.4077 3.9801 32.3093 8 8 7 7 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 -0.02 -0.05 0.02 -0.02 -0.02 0.03 0.09 0.04 -0.03 0.00 -0.01 0.03 0.06 0.01 0.00 0.12 0.06 -0.06 0.10 0.01 -0.04 0.03 0.02 0.03 0.15 0.02 -0.09 0.12 0.05 -0.06 0.02 -0.09 0.03 -0.01 -0.02 0.03 0.01 -0.09 0.02 -0.03 -0.04 0.03 -0.05 -0.01 0.01 -0.01 -0.06 0.02 0.02 -0.10 0.01 -0.01 -0.06 0.03 0.01 -0.09 0.01 -0.01 -0.05 0.03 -0.10 0.01 0.08 -0.07 0.06 -0.07 -0.16 0.10 0.07 -0.13 0.14 -0.09 -0.17 0.16 -0.02 0.07 -0.03 -0.01 0.07 0.02 -0.01 0.13 0.09 -0.08 0.10 0.08 -0.05 0.12 -0.02 -0.06 0.08 -0.01 -0.02 0.01 0.02 0.05 0.03 0.05 0.05 0.13 0.00 -0.07 0.16 0.00 -0.10 0.16 0.05 -0.11 0.10 0.09 -0.04 0.15 0.07 -0.09 0.13 0.03 -0.07 0.00 -0.01 0.03 0.02 -0.13 0.11 0.06 -0.14 -0.03 -0.03 -0.05 0.02 -0.04 -0.03 0.02 0.03 -0.12 0.00 -0.01 -0.05 0.05 0.01 -0.10 0.00 -0.03 -0.04 0.04 -0.09 -0.03 0.15 -0.03 0.04 -0.13 -0.19 0.11 0.12 -0.14 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