Gaussian 09 GINC-KIMIK2026 CBGUSER 000227780 EM64L-G09RevD.01 7-Jan-2018 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 328.2362999999998 0 1 AuxInfo=1/0/N:26,15,24,25,12,13,20,23,21,22,9,10,17,19,18,8,11,16,6,7,14,4,5,1,2,3/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,21.3,24.1,25.1,26.1/rA:48O1O1O1NNCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s4;s8;s8;s6;s9;s10;s1s7;s12s13;s5s11;s11;s14;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6676.inp" -scrdir="/scratch/" chk=000227780.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 000227780 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 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 12 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 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 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 0 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 (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 1 2 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 14 5 5 6 7 8 16 7 11 27 14 28 9 10 29 12 30 31 13 32 33 16 17 15 34 35 15 36 37 18 38 39 19 20 40 21 22 23 41 23 42 24 43 25 44 45 26 46 26 47 48 1.209 1.2214 1.2249 1.4976 1.4887 1.4953 1.4741 1.5277 1.4908 1.1104 1.5166 1.1047 1.5433 1.5429 1.1206 1.5338 1.1085 1.1048 1.5329 1.1058 1.1093 1.4117 1.4066 1.5353 1.1064 1.107 1.5353 1.1068 1.1067 1.4935 1.1057 1.1074 1.411 1.3928 1.098 1.4016 1.4045 1.3896 1.0968 1.4027 1.092 1.3973 1.0937 1.3966 1.0931 1.0898 1.3991 1.09 1.399 1.0888 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 3 4 4 7 7 11 4 4 6 6 14 4 4 4 9 9 10 8 8 8 12 12 30 8 8 8 13 13 32 6 6 16 9 9 9 15 15 34 10 10 10 15 15 36 1 1 7 12 12 12 13 13 38 5 5 11 11 11 20 14 14 21 16 16 23 17 17 23 18 18 24 18 18 25 19 19 20 21 21 26 22 22 26 24 24 25 4 4 5 5 5 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 26 26 26 8 8 3 16 16 11 27 11 27 27 14 28 14 28 28 9 10 29 10 29 29 12 30 31 30 31 31 13 32 33 32 33 33 16 17 17 15 34 35 34 35 35 15 36 37 36 37 37 7 18 18 13 38 39 38 39 39 11 19 19 20 40 40 21 22 22 23 41 41 23 42 42 24 43 43 25 44 44 20 45 45 26 46 46 26 47 47 25 48 48 118.6313 118.2137 123.4501 117.6708 118.8787 116.8982 119.4532 121.9953 116.7397 112.8759 115.9946 120.7223 123.5027 118.0133 110.6733 107.6776 107.2715 112.6835 111.0908 109.0041 109.1206 110.2467 109.6373 110.3913 110.0695 110.4127 105.9992 110.3641 110.3772 109.6816 110.6507 110.3392 105.3162 121.8202 119.9941 118.1793 111.3388 109.6673 109.9983 109.8861 109.8296 105.9801 111.364 110.0476 109.5909 109.8707 109.8695 105.9546 121.3101 122.196 116.4365 111.3819 109.9566 109.6661 109.9645 109.6126 106.1211 122.9045 116.5117 120.5813 121.0818 118.8089 120.1086 122.097 118.0632 119.8269 120.1532 119.1992 120.6475 120.3283 119.8494 119.8222 119.9318 120.6026 119.4649 120.0891 119.3508 120.5591 119.6756 120.1696 120.1546 120.1226 119.8171 120.0603 119.9269 119.9708 120.1015 120.0992 119.9183 119.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 8 6 6 6 7 7 7 2 2 3 3 11 11 27 27 4 4 7 7 27 27 4 4 6 6 28 28 4 4 4 10 10 10 29 29 29 4 4 4 9 9 9 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 6 6 17 17 6 6 16 16 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 7 7 5 5 11 11 11 11 40 40 14 14 22 22 14 14 21 21 16 16 41 41 17 17 42 42 18 18 43 43 18 18 44 44 21 21 46 46 22 22 47 47 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 6 7 7 8 8 8 8 8 8 16 16 16 16 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 27 14 28 9 10 29 9 10 29 11 19 11 19 14 28 14 28 16 17 16 17 16 17 1 18 1 18 1 18 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 5 19 5 19 20 40 20 40 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 21 22 21 22 23 41 23 41 23 42 23 42 24 43 24 43 25 44 25 44 20 45 20 45 19 45 19 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 48 -138.7017 3.2096 135.6843 -2.6192 83.9769 -156.3792 -36.2641 155.1139 -85.2421 34.873 -176.5823 3.9912 3.6222 -175.8043 -1.5436 144.7331 -147.439 -1.1623 -177.212 3.7247 -108.6281 72.3086 38.4503 -140.6129 -51.8758 130.8216 -121.1432 61.5542 90.449 -86.8536 174.229 52.8994 -63.5142 57.0411 -64.2885 179.298 -63.2335 175.4369 59.0233 -174.4139 62.9591 -52.6433 -56.9785 -179.6054 64.7922 63.2271 -59.3999 -175.0022 -56.0716 -177.9041 65.916 65.0003 -56.8321 -173.012 -178.3158 59.8517 -56.3282 55.8849 -66.2058 177.6611 178.3516 56.2608 -59.8723 -65.496 172.4132 56.2801 1.6688 -178.9273 -179.2515 0.1523 178.9872 -1.3054 -0.1098 179.5975 55.4743 177.6332 -66.041 177.1797 -60.6614 55.6644 -66.611 55.5479 171.8737 -55.3577 -177.5121 66.1886 66.8353 -55.3191 -171.6184 -176.9721 60.8736 -55.4258 -154.6918 23.9971 22.5848 -158.7263 179.4219 -0.5143 -0.0188 -179.955 -0.0668 179.8339 -179.7704 0.1303 179.0971 -1.2087 0.4308 -179.875 -179.4354 0.2026 -0.7157 178.9224 -0.16 -179.9866 179.7754 -0.0513 0.2033 -179.9701 -179.6975 0.1292 0.0389 -179.9297 -179.6587 0.3726 0.5289 -179.8017 -179.1047 0.5647 -0.2272 179.8972 179.7415 -0.1342 -0.0575 179.818 -179.7265 0.149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17364 LenP2D= 54320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.65D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00442 0.00458 0.00494 0.00580 0.00677 0.00854 0.01286 0.01527 0.01638 0.01746 0.01829 0.01908 0.02033 0.02046 0.02058 0.02081 0.02087 0.02094 0.02097 0.02107 0.02110 0.02116 0.02118 0.02125 0.02128 0.02145 0.02160 0.02325 0.02782 0.03340 0.03680 0.03899 0.03959 0.04179 0.04353 0.04456 0.04768 0.04792 0.04819 0.05264 0.05500 0.05539 0.05957 0.06340 0.06451 0.08004 0.08019 0.08046 0.08073 0.08104 0.08333 0.08454 0.09173 0.09476 0.12017 0.12032 0.12263 0.13975 0.14175 0.15722 0.15758 0.15925 0.15966 0.16000 0.16000 0.16001 0.16007 0.16010 0.16018 0.16878 0.17316 0.18696 0.20977 0.21955 0.21990 0.22006 0.22437 0.23172 0.23554 0.24512 0.24911 0.24961 0.25126 0.25318 0.26638 0.27077 0.27186 0.27771 0.27898 0.28655 0.28740 0.29108 0.30122 0.31059 0.31573 0.32039 0.32472 0.32681 0.32762 0.32879 0.32912 0.32940 0.32952 0.32958 0.32985 0.33051 0.33066 0.33115 0.33178 0.33382 0.33775 0.33948 0.34110 0.34454 0.34528 0.34592 0.34816 0.34832 0.34856 0.34969 0.36658 0.39107 0.41367 0.41620 0.41747 0.43197 0.44649 0.45123 0.45741 0.45822 0.46009 0.46436 0.47354 0.60182 0.65610 0.93443 0.98100 RFO step: Lambda=-2.36717727D-07. 1 2 0.00146090 0.00000096 0.00000059 0.00000037 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 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 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0.00035 0.00013 0.00004 0.00012 0.00005 0.00013 -0.00001 -0.00009 0.00018 0.00010 -0.00007 -0.00015 0.00039 0.00030 -0.00025 -0.00018 -0.00002 0.00005 0.00018 0.00007 0.00026 0.00015 -0.00002 0.00009 -0.00009 0.00002 2.39252 2.44015 2.45264 2.82764 2.82194 2.82911 2.80084 2.94037 2.82854 2.07421 2.85951 2.08243 2.91743 2.91626 2.12105 2.92414 2.09391 2.09340 2.92445 2.09286 2.09288 2.69725 2.68351 2.92456 2.09128 2.09764 2.92586 2.09783 2.09142 2.83578 2.09203 2.09650 2.67600 2.66214 2.06728 2.68755 2.68633 2.65589 2.06535 2.67619 2.06931 2.66752 2.06930 2.66108 2.06972 2.06834 2.67281 2.06989 2.67776 2.07020 2.07096 2.02044 2.02261 2.14317 2.06448 2.07538 2.05789 2.04590 2.13212 1.96694 2.02644 2.07538 2.05071 2.13314 1.97598 2.00548 1.90635 1.90674 1.92690 1.93988 1.89036 1.89368 1.93804 1.88845 1.92126 1.91747 1.92816 1.86876 1.93698 1.92055 1.88845 1.92988 1.92013 1.86608 2.17040 2.07366 2.03885 1.94083 1.91574 1.91063 1.92652 1.90560 1.86281 1.94336 1.91184 1.91441 1.90507 1.92554 1.86178 2.12329 2.12043 2.03945 1.93958 1.92384 1.90521 1.92293 1.90468 1.86595 2.12938 2.02230 2.13138 2.12113 2.03898 2.12307 2.13010 2.06757 2.08515 2.08702 2.07139 2.12473 2.10204 2.08557 2.09557 2.09448 2.10193 2.08596 2.10061 2.06382 2.11876 2.08560 2.09245 2.10510 2.09787 2.09018 2.09511 2.09369 2.09512 2.09437 2.09445 2.09422 2.09450 -2.44838 0.10592 2.45707 -0.09246 1.46354 -2.69441 -0.61327 2.69659 -1.46137 0.61977 -2.85130 0.30736 0.30894 -2.81559 0.02326 2.54153 -2.52029 -0.00202 3.08013 -0.03554 -2.00541 1.16210 0.51937 -2.59630 -0.12630 3.00946 -1.33652 1.79923 2.43796 -0.70947 3.08758 0.98194 -1.05476 0.98248 -1.12316 3.12333 -1.09623 3.08132 1.04462 -3.08466 1.05670 -0.97640 -0.97980 -3.12162 1.12847 1.09692 -1.04490 -3.07800 -0.97302 -3.10988 1.13407 1.11537 -1.02149 -3.06072 -3.10988 1.03644 -1.00279 0.96973 -1.13914 3.10613 3.10615 0.99728 -1.04064 -1.11972 3.05459 1.01667 0.07005 -3.08967 -3.09699 0.02647 3.10839 -0.03385 -0.00923 3.13172 0.96192 3.09897 -1.13968 3.09254 -1.05360 0.99094 -1.14814 0.98891 3.03345 -0.96127 -3.09884 1.14065 1.15157 -0.98601 -3.02971 -3.09124 1.05437 -0.98932 2.82291 -0.28945 -0.31286 2.85797 3.09954 -0.03226 -0.02496 3.12641 -0.00931 3.13203 3.13295 -0.00889 -3.11862 -0.02050 -0.00655 3.09157 3.12870 -0.00996 0.01557 -3.12309 0.00538 -3.12783 3.13688 0.00367 0.01137 -3.13867 -3.12998 0.00317 -0.00703 3.12601 -3.10555 0.02749 -0.01095 3.13308 3.12762 -0.01153 0.01174 -3.13669 -3.12128 0.01347 -0.00274 -3.13749 3.13642 0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000022 0.007431 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.913491e-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 1 2 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 14 5 5 6 7 8 16 7 11 27 14 28 9 10 29 12 30 31 13 32 33 16 17 15 34 35 15 36 37 18 38 39 19 20 40 21 22 23 41 23 42 24 43 25 44 45 26 46 26 47 48 1.266 1.2913 1.298 1.4963 1.4932 1.4971 1.4822 1.556 1.4968 1.0976 1.5132 1.102 1.5438 1.5433 1.1224 1.5474 1.108 1.1078 1.5476 1.1075 1.1075 1.4273 1.42 1.5476 1.1067 1.11 1.5483 1.1101 1.1067 1.5007 1.1071 1.1094 1.4161 1.4088 1.094 1.4221 1.4215 1.4054 1.093 1.4162 1.095 1.4116 1.0951 1.4082 1.0953 1.0945 1.4144 1.0953 1.417 1.0955 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 2 2 3 4 4 7 7 11 4 4 6 6 14 4 4 4 9 9 10 8 8 8 12 12 30 8 8 8 13 13 32 6 6 16 9 9 9 15 15 34 10 10 10 15 15 36 1 1 7 12 12 12 13 13 38 5 5 11 11 11 20 14 14 21 16 16 23 17 17 23 18 18 24 18 18 25 19 19 20 21 21 26 22 22 26 24 24 25 4 4 5 5 5 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 26 26 26 8 8 3 16 16 11 27 11 27 27 14 28 14 28 28 9 10 29 10 29 29 12 30 31 30 31 31 13 32 33 32 33 33 16 17 17 15 34 35 34 35 35 15 36 37 36 37 37 7 18 18 13 38 39 38 39 39 11 19 19 20 40 40 21 22 22 23 41 41 23 42 42 24 43 43 25 44 44 20 45 45 26 46 46 26 47 47 25 48 48 115.7796 115.8885 122.8061 118.2779 118.9068 117.9022 117.2325 122.1656 112.687 116.1092 118.9151 117.5065 122.2286 113.2219 114.8871 109.2206 109.2544 110.3974 111.1486 108.3113 108.5016 111.0384 108.197 110.0833 109.865 110.4763 107.0724 110.9828 110.038 108.1978 110.5748 110.0142 106.9206 124.3485 118.8204 116.8154 111.2024 109.762 109.4703 110.3819 109.1836 106.7314 111.3466 109.5397 109.688 109.1507 110.327 106.6723 121.6638 121.4948 116.8405 111.1321 110.2277 109.1607 110.1753 109.1284 106.9109 122.0054 115.8618 122.1251 121.5321 116.822 121.6459 122.0325 118.4676 119.4796 119.5751 118.6816 121.7409 120.4381 119.4952 120.0667 120.0012 120.43 119.5234 120.3505 118.2578 121.3915 119.4952 119.889 120.614 120.1981 119.7565 120.0436 119.9595 120.0395 120.0008 120.0041 119.9881 120.0067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 8 6 6 6 7 7 7 2 2 3 3 11 11 27 27 4 4 7 7 27 27 4 4 6 6 28 28 4 4 4 10 10 10 29 29 29 4 4 4 9 9 9 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 6 6 17 17 6 6 16 16 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 7 7 5 5 11 11 11 11 40 40 14 14 22 22 14 14 21 21 16 16 41 41 17 17 42 42 18 18 43 43 18 18 44 44 21 21 46 46 22 22 47 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 6 7 7 8 8 8 8 8 8 16 16 16 16 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 27 14 28 9 10 29 9 10 29 11 19 11 19 14 28 14 28 16 17 16 17 16 17 1 18 1 18 1 18 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 15 34 35 15 34 35 15 34 35 15 36 37 15 36 37 15 36 37 5 19 5 19 20 40 20 40 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 12 38 39 21 22 21 22 23 41 23 41 23 42 23 42 24 43 24 43 25 44 25 44 20 45 20 45 19 45 19 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 -140.2796 6.084 140.7508 -5.3134 83.8089 -154.4214 -35.179 154.4652 -83.7651 35.4773 -163.4317 17.5554 17.6411 -161.3718 1.3473 145.6217 -144.3814 -0.107 176.5242 -1.9877 -114.8614 66.6267 29.7878 -148.7241 -7.2831 172.3775 -76.6311 103.0295 139.6345 -40.7049 176.9136 56.2711 -60.4233 56.295 -64.3474 178.9582 -62.8103 176.5472 59.8529 -176.7349 60.5461 -55.9418 -56.1363 -178.8553 64.6567 62.855 -59.864 -176.352 -55.7545 -178.1874 64.9744 63.8973 -58.5356 -175.3738 -178.1901 59.377 -57.4612 55.5514 -65.2753 177.9606 177.9593 57.1327 -59.6314 -64.1628 175.0105 58.2464 4.0245 -177.0243 -177.4363 1.5148 178.0945 -1.9362 -0.5289 179.4404 55.114 177.5585 -65.2982 177.188 -60.3675 56.7758 -65.7836 56.661 173.8043 -55.0685 -177.5434 65.3627 65.986 -56.4889 -173.5828 -177.1086 60.4165 -56.6774 161.8411 -16.5107 -17.8201 163.8281 177.5844 -1.8549 -1.4272 179.1335 -0.5328 179.4638 179.4993 -0.5041 -178.6997 -1.1638 -0.3641 177.1717 179.2669 -0.5525 0.8719 -178.9474 0.3058 -179.2183 179.7274 0.2033 0.6519 -179.8275 -179.3446 0.1759 -0.3991 179.116 -177.9574 1.5577 -0.6134 179.5228 179.2003 -0.6636 0.6625 -179.7233 -178.8511 0.7631 -0.1556 -179.7698 179.7083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:26,15,24,25,12,13,20,23,21,22,9,10,17,19,18,8,11,16,6,7,14,4,5,1,2,3/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,21.3,24.1,25.1,26.1/rA:48O1O1O1NNCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s4;s8;s8;s6;s9;s10;s1s7;s12s13;s5s11;s11;s14;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.842539 0.000000 5.459698 2.154438 0.000000 2.996033 5.704734 4.084767 0.000000 5.757976 1.221381 1.224940 4.490394 0.000000 3.602787 4.215569 2.640933 1.497585 2.998876 0.000000 2.380696 5.183795 3.429788 1.488665 3.991847 1.527697 0.000000 4.062248 6.644423 4.843244 1.495304 5.446342 2.573860 2.560625 0.000000 5.259015 6.981263 5.449046 2.453427 5.860794 3.267276 3.807814 1.543318 0.000000 3.918462 7.993323 6.144805 2.446752 6.776269 3.818602 3.260619 1.542940 2.544850 0.000000 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10.039434 5.775625 6.927285 3.445641 6.650328 7.657085 2.174230 3.922818 7.541863 1.095347 3.444995 2.179824 5.595640 4.654864 6.797394 9.044914 8.335062 7.211399 8.443010 10.466090 9.268756 8.676344 9.596322 10.855521 10.571319 7.314466 6.832071 8.521456 2.495018 5.017637 8.334608 0.000000 4.928571 8.585952 7.251786 7.263836 7.708141 7.080133 5.976195 8.362043 9.710970 8.409676 7.169535 10.906523 9.763036 4.684817 10.950392 7.509381 7.373108 3.447600 8.043316 7.891205 3.928593 2.174325 8.222171 3.444497 1.095507 2.181870 7.702402 6.080968 8.421142 9.816387 9.883220 7.576922 8.495287 11.843765 11.017141 9.835154 9.995784 11.888283 11.115081 7.386839 8.532668 8.281972 5.023069 2.527162 8.837541 4.349797 0.000000 6.161797 7.723635 6.439632 7.751215 7.058517 7.180180 6.290392 8.722708 10.072150 9.044699 7.356372 11.195121 10.279023 5.430062 11.453245 7.346833 7.987396 3.930080 7.983837 8.557342 3.441838 3.438727 8.565005 2.179692 2.182267 1.095910 7.479775 6.112217 8.473936 10.421288 10.059224 8.224344 9.403845 12.146559 11.068701 10.100348 10.675015 12.321858 11.834499 8.242367 8.227862 9.208442 4.340549 4.357295 9.220722 2.510590 2.512875 0.000000 0.2265269 0.1494351 0.1137652 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= 289 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 17116 LenP2D= 52851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.30D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 291 291 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1146.40594458131 -1145.86795968438 0.537984896933 -1144.25401535066 1.613944333723 -1146.78618935015 -2.532173999497 -1146.89343232818 -0.107242978028 -1146.87609078657 0.017341541608 -1146.91958740696 -0.043496620387 -1146.96857367497 -0.048986268007 -1146.96869492954 -0.000121254574 -1146.96887115367 -0.000176224127 -1146.96888235082 -0.000011197156 -1146.96949373029 -0.000611379468 -1146.96949663396 -0.000002903674 -1146.96948657676 0.000010057201 -1146.96950025912 -0.000013682354 -1146.96950332104 -0.000003061923 -1146.96950344968 -0.000000128638 -1146.96950345432 -0.000000004638 -1146.96950345481 -0.000000000498 -1146.96950345486 -0.000000000042 -1146.96950345493 -0.000000000074 -1146.96950345 21 1.142611271116e+03 -7.363935297948e+03 2.728782305531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.94548702e-02 7.68563097e-01 3.54467833e-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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031442010 -0.023937060 0.068581119 -0.072031938 0.041620526 -0.046582827 0.047336313 -0.073774276 -0.032806734 0.002992206 -0.003389744 -0.001375184 0.016529257 0.029055138 0.061150859 0.007662369 0.002662169 -0.010265678 0.001801760 -0.003941796 -0.001321668 -0.004717314 0.005508976 0.009958573 -0.001732653 0.000253056 -0.001658190 -0.002573791 -0.002270356 0.000641711 0.005228042 -0.008343055 -0.007216061 0.005265280 0.006960436 -0.002467580 0.004638976 -0.006773593 0.003831084 -0.029925215 0.021413594 -0.062187364 0.007088579 -0.000530526 -0.000212742 -0.003670257 0.010945889 0.012498335 0.009211104 -0.004322632 0.008058032 0.007165256 -0.001121855 0.005401228 -0.009433646 0.000921841 -0.013473760 0.000177330 0.005901890 0.009604722 0.005452704 0.000009163 -0.011539988 -0.000037847 -0.001087024 0.010758168 -0.004646287 0.007561733 0.005370490 -0.003747068 -0.001225466 -0.010388234 -0.003184094 0.000573479 0.009691461 -0.011543817 0.000810946 -0.002551182 0.003113641 -0.006368112 0.010169093 0.004511083 0.003811956 -0.003290112 -0.001845286 0.000518676 0.000593899 -0.000378334 -0.003049249 0.000990565 -0.001655838 0.000300375 -0.002110701 -0.001347654 -0.000702891 -0.001404584 -0.000223832 0.002574508 -0.002695053 0.000408048 0.000881242 -0.000238556 -0.000529156 -0.001857079 -0.001265182 -0.000238781 0.000239927 -0.002492559 0.000222403 -0.000570823 0.000355000 0.001294866 -0.000213530 -0.000590558 -0.001373346 0.000688903 0.001291187 -0.000986375 -0.001493946 -0.004530376 0.002191063 -0.001729519 0.000490656 0.000757365 0.000922954 0.002056104 0.000239816 -0.000449887 0.000246145 0.001851935 -0.000059161 0.000782348 -0.002333746 0.002333738 0.000561365 -0.001446651 -0.000225338 -0.003442551 -0.002892343 0.000590561 0.003602714 -0.004086142 0.000375246 -0.000577434 0.073774276 0.016029427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.99681549330 -1146.99683526299 -0.000019769696 -1146.99682797380 0.000007289192 -1146.99683767962 -0.000009705815 -1146.99714938113 -0.000311701514 -1146.99714796394 0.000001417189 -1146.99713684049 0.000011123451 -1146.99715300254 -0.000016162051 -1146.99715594587 -0.000002943331 -1146.99715594906 -0.000000003187 -1146.99715594975 -0.000000000692 -1146.99715594976 -0.000000000010 -1146.99715594975 0.000000000009 -1146.99715595 13 1.141358909575e+03 -7.211147578258e+03 2.653230454180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802552 -18.802479 -18.754828 -14.213909 -14.016605 -9.991294 -9.978433 -9.958767 -9.951905 -9.950654 -9.935783 -9.935253 -9.930957 -9.930479 -9.923144 -9.920600 -9.920015 -9.917012 -9.916176 -9.915776 -9.914601 -9.894345 -9.893951 -9.893573 -9.891918 -9.891483 -1.110977 -0.954308 -0.950651 -0.904861 -0.815960 -0.786727 -0.759142 -0.739990 -0.715244 -0.703622 -0.685381 -0.683092 -0.671058 -0.647092 -0.626558 -0.602947 -0.571160 -0.560695 -0.552957 -0.547005 -0.539936 -0.530475 -0.503597 -0.497012 -0.488458 -0.475750 -0.470404 -0.461656 -0.453127 -0.447385 -0.430231 -0.422415 -0.416726 -0.411815 -0.403822 -0.398202 -0.392493 -0.391349 -0.386303 -0.383086 -0.380336 -0.364316 -0.355234 -0.353040 -0.349657 -0.338686 -0.334949 -0.330455 -0.325411 -0.320842 -0.310920 -0.307324 -0.304426 -0.300766 -0.298018 -0.279260 -0.272063 -0.270212 -0.261570 -0.258659 -0.256771 -0.243874 -0.238382 -0.236581 -0.235109 -0.209098 -0.200406 -0.139829 -0.098212 -0.062530 -0.049399 -0.045970 -0.016283 0.052367 0.054270 0.068316 0.077448 0.086201 0.088533 0.096702 0.100267 0.104590 0.108864 0.110740 0.112235 0.121288 0.121941 0.127269 0.128438 0.133530 0.137540 0.141687 0.145322 0.154223 0.156112 0.162054 0.165521 0.167369 0.173371 0.176924 0.184313 0.187608 0.193360 0.197755 0.200311 0.203837 0.205301 0.206281 0.210983 0.217005 0.218631 0.220724 0.224864 0.229988 0.233861 0.240660 0.253372 0.256327 0.259324 0.261593 0.266679 0.276282 0.277777 0.284644 0.296237 0.298827 0.306755 0.307115 0.311181 0.315419 0.322895 0.326905 0.332791 0.338199 0.340038 0.344718 0.351907 0.352734 0.356820 0.359300 0.360824 0.363978 0.371221 0.376599 0.377913 0.382656 0.386067 0.391916 0.394370 0.400214 0.404798 0.413641 0.415740 0.416925 0.427526 0.429198 0.436635 0.446471 0.453814 0.463319 0.465151 0.466448 0.470025 0.475784 0.485899 0.490905 0.505728 0.509256 0.514811 0.525816 0.530925 0.547747 0.550196 0.556080 0.575728 0.579860 0.588947 0.595345 0.607161 0.609345 0.617058 0.621541 0.636176 0.640656 0.650268 0.660665 0.686293 0.689492 0.694719 0.705308 0.711437 0.724148 0.731225 0.740854 0.766394 0.778868 0.784840 0.805018 0.829220 0.842684 0.845384 0.856057 0.881198 0.895055 0.901456 0.907478 0.922328 0.925949 0.939097 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97758 0.87157 1.27883 1.00625 1.07480 0.41952 0.34539 0.23913 1.13276 0.85883 0.99112 0.93155 1.00804 1.16929 1.10873 0.33031 0.34578 0.32528 1.13274 0.85885 0.98682 0.93823 1.09470 0.88309 1.31555 0.37876 0.18940 0.44366 1.15979 0.83020 0.86000 0.92597 0.85640 0.96964 1.08402 0.02627 0.20650 0.27189 1.15968 0.83045 0.89364 0.66167 0.96023 0.94662 0.99586 0.27189 0.08142 0.18826 1.17429 0.81396 0.74235 0.60322 0.85082 0.85236 0.91465 0.11324 -0.02725 0.20151 1.17430 0.81392 0.74323 0.58935 0.84554 0.87227 0.90388 0.07651 0.16298 0.08736 1.17442 0.81403 0.73578 0.57169 0.80369 0.88460 0.88609 -0.01867 0.01854 0.11873 1.17428 0.81417 0.72288 0.63720 0.86641 0.87712 0.91939 0.09616 0.14001 0.20034 1.17428 0.81418 0.72297 0.63593 0.87835 0.89399 0.89167 0.11977 0.15998 0.15814 1.17438 0.81379 0.75750 0.45022 0.82854 0.86491 0.89717 0.00738 -0.02339 -0.10607 1.17430 0.81425 0.72241 0.62856 0.86987 0.89545 0.88857 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0.81413 0.75466 0.53446 0.88701 0.79272 0.92660 0.09356 0.20801 0.05091 1.17445 0.81413 0.75890 0.53625 0.89619 0.78156 0.91429 0.16638 0.21439 -0.02888 0.50986 0.20911 0.51181 0.20871 0.51445 0.31829 0.51114 0.27916 0.51495 0.27926 0.51482 0.27834 0.51079 0.27266 0.51473 0.28108 0.51336 0.29436 0.51347 0.29533 0.51464 0.28075 0.51498 0.28436 0.51304 0.29340 0.50463 0.18343 0.50712 0.21279 0.51444 0.24497 0.51355 0.20333 0.51082 0.21638 0.51410 0.24465 0.51508 0.24845 0.51546 0.25206 0.51542 0.25160 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 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 C H H H H H H H H H H H H H H H H H H H H H H -0.204736 -0.201692 -0.221815 -0.190674 0.010290 -0.239147 -0.269329 0.011096 -0.447967 -0.449248 0.335584 -0.396416 -0.396699 0.065716 -0.387967 0.177663 -0.332023 0.299415 -0.359890 -0.242864 -0.361857 -0.357501 -0.215930 -0.244737 -0.236468 -0.227663 0.281038 0.279479 0.167256 0.209706 0.205789 0.206836 0.216542 0.204191 0.192275 0.191202 0.204612 0.200658 0.193554 0.311944 0.280089 0.240594 0.283119 0.272807 0.241248 0.236469 0.232478 0.232971 0.00000 3.92836429e-01 -1.34576323e-01 3.33793495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9985 -0.3421 0.8484 1.3542 -136.9458 -138.1782 -166.3408 3.4322 -9.1172 9.1435 10.2091 8.9767 -19.1859 3.4322 -9.1172 9.1435 -77.9156 24.2464 76.4776 -62.1500 -55.2552 23.9393 -3.8128 -34.4775 45.3317 -6.3202 -7401.8990 -3999.4469 -2076.2978 205.7340 70.0074 -113.5906 529.5155 -33.6801 521.9389 -1799.7280 -1594.3600 -993.1820 126.3375 -18.7773 104.4165 0 -1146.9971559 4.351E-9 2.903E-5 7.5902511,6.6739723,-14.2642235,2.5517681,-6.7784107,6.7979845 C01 [X(C21H22N2O3)] 0.3928364 -0.1345763 0.3337935 @ 0.000025317 0.000018348 0.000054004 0.000003455 -0.000066118 -0.000027920 -0.000062978 0.000156365 -0.000021712 0.000018069 -0.000015192 0.000073254 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AuxInfo=1/0/N:26,15,24,25,12,13,20,23,21,22,9,10,17,19,18,8,11,16,6,7,14,4,5,1,2,3/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,21.3,24.1,25.1,26.1/rA:48O1O1O1NNCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s4;s8;s8;s6;s9;s10;s1s7;s12s13;s5s11;s11;s14;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000227780 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,15,24,25,12,13,20,23,21,22,9,10,17,19,18,8,11,16,6,7,14,4,5,1,2,3/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,21.3,24.1,25.1,26.1/rA:48O1O1O1NNCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s4;s8;s8;s6;s9;s10;s1s7;s12s13;s5s11;s11;s14;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7733.inp" -scrdir="/scratch/" chk=000227780-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 000227780 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 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 12 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 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 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 0 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 (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| 0.000305 0.000069 0.070664 0.024911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.219402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2269.5610380143 304 712 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,15,24,25,12,13,20,23,21,22,9,10,17,19,18,8,11,16,6,7,14,4,5,1,2,3/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,21.3,24.1,25.1,26.1/rA:48O1O1O1NNCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s4;s8;s8;s6;s9;s10;s1s7;s12s13;s5s11;s11;s14;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.727211 0.000000 5.286740 2.273404 0.000000 2.912754 5.794908 4.195105 0.000000 5.511427 1.291297 1.297974 4.549154 0.000000 3.359068 4.312634 2.751776 1.496337 3.058744 0.000000 2.429796 5.437636 3.539995 1.493237 4.148066 1.555981 0.000000 4.201510 6.602556 4.905612 1.497077 5.422665 2.535504 2.534388 0.000000 5.265438 6.823721 5.521694 2.479173 5.788095 3.251411 3.811164 1.543806 0.000000 4.353678 8.030718 6.211229 2.479249 6.806961 3.812873 3.250696 1.543266 2.546402 0.000000 3.528791 3.677156 2.889506 2.564346 2.544901 1.496850 2.672354 3.797511 4.158788 5.033009 0.000000 6.599367 7.998555 6.650665 3.857556 7.032505 4.637929 5.048195 2.548120 1.547386 2.984175 5.651110 0.000000 5.894960 9.053906 7.236045 3.857060 7.895431 5.048737 4.638682 2.546965 2.981326 1.547555 6.324013 2.553462 0.000000 1.266034 5.970371 4.280841 2.589320 4.724425 2.687407 1.513199 3.823278 5.058521 4.187085 3.160009 6.351137 5.679604 0.000000 6.707159 9.219255 7.669569 4.342332 8.154435 5.449715 5.449753 2.983416 2.553768 2.556680 6.555042 1.547620 1.548316 6.584702 0.000000 4.650048 2.382813 2.396151 3.906742 1.482190 2.586237 3.772113 5.016328 5.280870 6.343009 1.427298 6.693909 7.562685 4.160260 7.746978 0.000000 3.255002 4.800291 4.288862 2.883032 3.809288 2.511244 3.322820 4.204633 4.395102 5.205889 1.420023 5.939948 6.563656 3.422319 6.697673 2.425344 0.000000 2.416612 6.015225 4.312806 3.931298 4.883633 3.666607 2.567570 5.051370 6.359587 5.406909 4.027887 7.591489 6.811519 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6.155330 2.733675 6.879430 3.952889 2.975433 2.186197 3.507165 1.107488 5.229022 3.991949 2.196836 3.716540 3.520660 6.503301 5.484292 4.758261 7.710737 6.856961 5.338637 5.627508 7.863377 6.568787 6.799292 7.210512 4.274544 2.793322 2.509361 3.807232 4.349375 0.000000 4.117300 8.432139 6.763284 2.667725 7.201697 4.148814 3.624440 2.162354 2.804767 1.107503 5.127921 3.386330 2.189676 4.279820 2.838239 6.520286 4.992347 5.631069 7.545548 6.257077 6.401968 6.448025 7.433802 7.735096 7.768448 8.337426 4.651266 3.918067 3.084871 2.604907 3.808824 1.779623 0.000000 7.390228 8.383805 7.282447 4.657677 7.519106 5.342645 5.943824 3.505730 2.185650 3.986755 6.163657 1.106652 3.515794 7.221020 2.193804 7.127004 6.351593 8.502947 8.076922 7.401872 8.747279 9.692747 8.202339 10.101397 10.925564 11.111144 5.137098 6.079623 3.806616 2.513729 2.528332 5.037401 4.209071 0.000000 7.026460 7.801005 6.378384 4.205217 6.890830 4.747712 5.167220 2.829210 2.184405 3.401476 5.883215 1.110033 2.836624 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7.505712 8.575534 8.196292 5.092682 5.560271 6.673746 0.000000 2.527799 7.814702 6.359399 5.174883 6.724818 5.316897 4.151011 6.336003 7.600916 6.303615 5.443300 8.840021 7.749654 2.678977 8.825405 6.165381 5.381579 2.166703 6.781133 6.048920 3.438145 1.095252 6.726355 3.922476 2.188458 3.448656 6.150072 4.551751 6.643037 7.551422 7.881711 5.596480 6.206601 9.725854 9.122891 8.022886 7.981178 9.820053 8.853103 5.157729 7.532989 6.332314 4.344719 0.000000 6.087183 4.783524 5.751645 6.261104 4.624722 5.458672 6.432615 7.514734 7.451802 8.633029 3.963436 8.925755 9.935576 6.260189 9.897780 3.431571 3.445624 6.789204 2.169417 2.186860 7.070368 7.392263 1.094521 7.897946 8.193908 8.429127 6.036210 7.377023 7.967394 7.160016 6.845135 8.906411 8.405159 9.099457 9.328851 10.344354 10.738552 10.925455 9.773155 4.364243 2.525924 2.522218 6.874155 7.451293 0.000000 5.815485 5.757486 4.290517 6.451978 5.122038 5.597480 5.010911 7.262294 8.508045 7.884305 5.936064 9.554413 9.003342 4.727863 10.039434 5.775625 6.927285 3.445641 6.650328 7.657084 2.174230 3.922817 7.541863 1.095347 3.444995 2.179823 5.595641 4.654864 6.797394 9.044914 8.335061 7.211399 8.443011 10.466090 9.268756 8.676345 9.596322 10.855522 10.571319 7.314466 6.832071 8.521456 2.495018 5.017637 8.334607 0.000000 4.928572 8.585952 7.251786 7.263836 7.708141 7.080134 5.976195 8.362043 9.710971 8.409675 7.169535 10.906524 9.763036 4.684817 10.950393 7.509381 7.373108 3.447600 8.043316 7.891205 3.928593 2.174325 8.222171 3.444497 1.095507 2.181871 7.702402 6.080968 8.421142 9.816387 9.883220 7.576921 8.495287 11.843764 11.017141 9.835154 9.995783 11.888283 11.115081 7.386840 8.532669 8.281972 5.023069 2.527162 8.837541 4.349797 0.000000 6.161798 7.723635 6.439632 7.751215 7.058517 7.180180 6.290392 8.722708 10.072150 9.044698 7.356372 11.195121 10.279023 5.430063 11.453245 7.346833 7.987396 3.930080 7.983837 8.557342 3.441838 3.438727 8.565005 2.179692 2.182267 1.095910 7.479776 6.112217 8.473936 10.421288 10.059223 8.224343 9.403845 12.146558 11.068700 10.100348 10.675015 12.321858 11.834499 8.242367 8.227862 9.208442 4.340549 4.357295 9.220722 2.510589 2.512875 0.000000 C21H22N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,15,24,25,12,13,20,23,21,22,9,10,17,19,18,8,11,16,6,7,14,4,5,1,2,3/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.3,18.3,21.3,24.1,25.1,26.1/rA:48O1O1O1NNCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s4s6;s4;s8;s8;s6;s9;s10;s1s7;s12s13;s5s11;s11;s14;s16;s17;s18;s18;s19s20;s21;s22;s24s25;s6;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2265269 0.1494351 0.1137652 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= 20100 NPrTT= 102990 LenC2= 17116 LenP2D= 52851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.30D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 291 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1146.42239180745 -1145.75103087183 0.671360935620 -1144.35420801418 1.396822857651 -1146.76923909267 -2.415031078488 -1146.80720036827 -0.037961275602 -1146.80687227993 0.000328088338 -1146.97789767357 -0.171025393637 -1146.99505152669 -0.017153853124 -1146.99660832009 -0.001556793396 -1146.99701385744 -0.000405537350 -1146.99704329743 -0.000029439994 -1146.99705722033 -0.000013922898 -1146.99707142764 -0.000014207309 -1146.99707489661 -0.000003468976 -1146.99705936837 0.000015528248 -1146.99706703610 -0.000007667737 -1146.99706321511 0.000003820993 -1146.99706717392 -0.000003958815 -1146.99706761550 -0.000000441572 -1146.99706764047 -0.000000024972 -1146.99706764169 -0.000000001223 -1146.99706764185 -0.000000000159 -1146.99706764192 -0.000000000064 -1146.99706764 23 1.141359204777e+03 -7.211147480514e+03 2.653230170080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.95D+02 9.48D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 3.36D+02 4.14D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.05D+00 8.85D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 4.65D-04 1.72D-03. 100 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 8.81D-08 2.73D-05. 14 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 9.96D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 3.11D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 693 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.291 -0.213 248.302 17.624 3.747 237.620 440.826 -32.759 464.735 73.663 -2.846 562.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7820.200S Sun Jan 7 13:38:45 2018 -18.80256 -18.80250 -18.75484 -14.21391 -14.01662 -9.99130 -9.97844 -9.95878 -9.95192 -9.95067 -9.93576 -9.93526 -9.93096 -9.93049 -9.92314 -9.92060 -9.92002 -9.91701 -9.91618 -9.91578 -9.91460 -9.89433 -9.89393 -9.89355 -9.89190 -9.89146 -1.11098 -0.95431 -0.95066 -0.90487 -0.81597 -0.78673 -0.75911 -0.74000 -0.71525 -0.70362 -0.68538 -0.68309 -0.67106 -0.64710 -0.62656 -0.60295 -0.57116 -0.56070 -0.55296 -0.54700 -0.53994 -0.53048 -0.50360 -0.49701 -0.48846 -0.47575 -0.47041 -0.46165 -0.45313 -0.44739 -0.43023 -0.42241 -0.41670 -0.41182 -0.40383 -0.39820 -0.39249 -0.39135 -0.38630 -0.38309 -0.38034 -0.36432 -0.35524 -0.35304 -0.34966 -0.33869 -0.33496 -0.33046 -0.32541 -0.32084 -0.31092 -0.30733 -0.30443 -0.30077 -0.29802 -0.27926 -0.27207 -0.27021 -0.26157 -0.25866 -0.25677 -0.24388 -0.23839 -0.23658 -0.23511 -0.20910 -0.20042 -0.13983 -0.09821 -0.06253 -0.04940 -0.04597 -0.01628 0.05236 0.05427 0.06833 0.07742 0.08623 0.08853 0.09670 0.10026 0.10458 0.10886 0.11074 0.11223 0.12128 0.12194 0.12727 0.12844 0.13353 0.13754 0.14170 0.14532 0.15422 0.15611 0.16205 0.16551 0.16737 0.17337 0.17693 0.18432 0.18760 0.19337 0.19776 0.20031 0.20384 0.20529 0.20629 0.21098 0.21700 0.21863 0.22072 0.22485 0.23000 0.23384 0.24066 0.25339 0.25632 0.25933 0.26158 0.26668 0.27626 0.27779 0.28462 0.29625 0.29882 0.30677 0.30712 0.31119 0.31542 0.32290 0.32692 0.33279 0.33822 0.34004 0.34472 0.35190 0.35273 0.35681 0.35931 0.36082 0.36395 0.37125 0.37663 0.37791 0.38267 0.38607 0.39192 0.39438 0.40023 0.40479 0.41366 0.41573 0.41694 0.42753 0.42922 0.43666 0.44641 0.45381 0.46331 0.46514 0.46646 0.47003 0.47578 0.48590 0.49087 0.50572 0.50928 0.51480 0.52581 0.53096 0.54775 0.55020 0.55608 0.57571 0.57985 0.58896 0.59533 0.60714 0.60934 0.61706 0.62152 0.63615 0.64062 0.65026 0.66067 0.68631 0.68948 0.69478 0.70529 0.71140 0.72414 0.73120 0.74085 0.76641 0.77887 0.78487 0.80503 0.82924 0.84271 0.84539 0.85601 0.88121 0.89506 0.90145 0.90749 0.92234 0.92594 0.93908 0.94599 0.96024 0.96399 0.96989 0.97810 0.98143 0.99021 0.99587 1.00419 1.02764 1.03795 1.05672 1.06897 1.09260 1.10128 1.10798 1.11677 1.12270 1.14154 1.15229 1.17253 1.18264 1.19369 1.20009 1.21115 1.21600 1.24373 1.24585 1.27673 1.29973 1.33242 1.34489 1.37363 1.38356 1.43821 1.44738 1.48742 1.50721 1.57145 1.58379 1.59676 1.71292 1.75447 22.27248 22.36776 22.46938 22.49766 22.53268 22.54760 22.55984 22.56675 22.59582 22.60805 22.61337 22.63887 22.65137 22.66730 22.67276 22.67761 22.68312 22.69382 22.70492 22.75860 22.77143 31.34402 31.57107 41.45307 41.54802 41.56371 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 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 C H H H H H H H H H H H H H H H H H H H H H H -0.204592 -0.201705 -0.221809 -0.190654 0.010286 -0.239017 -0.269478 0.011744 -0.447874 -0.449488 0.335537 -0.396771 -0.396763 0.065524 -0.387639 0.177801 -0.331967 0.299416 -0.360075 -0.242932 -0.362068 -0.357425 -0.215896 -0.244665 -0.236547 -0.227659 0.281033 0.279538 0.167098 0.209633 0.205756 0.206860 0.216549 0.204236 0.192311 0.191169 0.204617 0.200617 0.193470 0.311957 0.280085 0.240611 0.283233 0.272788 0.241232 0.236448 0.232506 0.232967 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 26 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 C -0.204592 -0.201705 -0.221809 -0.190654 0.010286 0.042016 0.010060 0.178842 -0.032485 -0.026078 0.335537 -0.000224 -0.000977 0.065524 0.006448 0.177801 -0.020010 0.299416 -0.079990 -0.002320 -0.078835 -0.084637 0.025336 -0.008218 -0.004041 0.005309 0.00000 3.87721277e-01 -2.37447159e-01 2.76896178e-01 2.72290768e+02 -2.13371736e-01 2.48301957e+02 1.76242941e+01 3.74710395e+00 2.37619703e+02 -18.9453 -10.0988 -0.0007 -0.0003 0.0001 6.8910 14.5370 24.0103 32.0550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7590 23.6963 31.8065 39.6264 41.8075 51.7882 69.5329 78.3966 109.1417 124.8002 129.7982 149.3964 179.6820 198.1375 210.0827 227.2511 247.3514 290.6424 302.4805 334.8026 364.0776 378.3478 402.5838 407.7452 418.9880 422.5158 431.3999 452.0416 474.4233 499.8083 522.0049 528.9007 572.5148 606.4909 613.3104 648.7032 658.4554 670.7507 687.4840 700.6027 729.6769 744.5510 776.0188 786.6066 790.2805 791.1404 799.1370 821.2371 843.8207 853.4468 864.1826 873.3165 881.6330 900.3936 910.3268 929.7728 940.6007 951.0525 983.2729 984.9924 987.8310 993.9205 1007.6178 1010.3097 1022.2776 1035.0234 1044.3340 1046.9624 1051.5530 1057.3195 1070.5897 1075.5006 1085.0087 1092.2859 1108.9271 1132.3096 1149.8141 1172.0745 1173.7029 1182.3076 1191.2242 1192.8602 1208.7808 1227.3176 1238.3387 1242.0406 1253.3740 1257.0073 1284.7135 1306.6463 1307.6691 1321.7912 1329.1314 1334.0734 1338.8746 1341.1375 1345.2414 1359.6316 1366.2303 1386.1495 1390.1467 1404.5697 1435.8102 1436.9708 1461.2705 1463.3295 1464.9128 1470.9033 1471.8379 1479.0465 1481.1475 1565.5720 1573.1409 1593.6233 1609.0041 1610.8674 2837.4547 2965.9517 2967.4214 2971.6996 2977.6150 2983.4817 3029.1352 3032.8587 3035.8452 3041.3215 3049.6063 3050.7957 3092.4593 3129.0605 3139.8161 3143.2309 3150.2106 3159.1658 3160.5440 3169.1728 3172.0796 3185.9465 5.3806 7.3806 3.8840 4.2173 4.1286 4.3937 10.6660 7.1806 5.2300 4.1911 3.7896 5.0251 5.8051 3.9129 3.6702 2.4687 4.3035 6.3309 2.5520 5.3321 3.0067 6.7971 2.8472 4.5482 3.5696 3.6926 3.7798 3.3766 2.8972 2.5062 4.4059 3.6955 3.9699 5.4617 6.3807 5.9672 5.6886 5.7198 4.6418 1.9518 2.9245 3.3818 2.9606 1.4437 1.5212 2.2720 4.6821 4.6006 3.0071 2.9457 1.2569 2.9768 1.7923 1.4697 1.5579 2.1983 2.9653 1.5037 2.0439 1.5795 3.4885 1.6660 1.3360 1.3436 2.2379 2.8937 1.7654 1.6824 1.1279 2.8579 3.6301 1.3900 1.4209 1.4322 2.5977 2.0621 2.3527 1.2003 1.0664 1.9785 1.1681 1.4761 5.8225 3.0682 1.4808 1.4384 1.2828 1.2702 1.6918 1.2906 1.2319 1.3487 1.4859 1.4890 1.5211 1.5122 2.5375 1.6217 2.6098 6.4808 3.0417 2.7207 2.3226 2.2826 1.0860 1.0916 1.0891 1.1000 2.5462 1.0965 2.2126 8.1393 6.4089 6.7658 6.5610 6.2950 1.0807 1.0642 1.0637 1.0616 1.0607 1.0613 1.0975 1.0948 1.1016 1.1029 1.0937 1.0947 1.0876 1.0852 1.0882 1.0871 1.0925 1.0963 1.0915 1.1014 1.0960 1.0973 0.0004 0.0024 0.0023 0.0039 0.0043 0.0069 0.0304 0.0260 0.0367 0.0385 0.0376 0.0661 0.1104 0.0905 0.0954 0.0751 0.1551 0.3151 0.1376 0.3521 0.2348 0.5733 0.2719 0.4455 0.3692 0.3884 0.4145 0.4065 0.3842 0.3689 0.7074 0.6091 0.7667 1.1837 1.4141 1.4795 1.4531 1.5162 1.2926 0.5644 0.9174 1.1045 1.0505 0.5263 0.5598 0.8379 1.7617 1.8281 1.2615 1.2641 0.5530 1.3377 0.8208 0.7020 0.7607 1.1197 1.5457 0.8013 1.1643 0.9029 2.0056 0.9697 0.7992 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