Gaussian 09 GINC-KIMIK2077 CBGUSER 000203385 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.25949999999983 0 1 AuxInfo=1/0/N:23,24,25,17,19,18,20,21,22,11,13,12,14,15,16,6,7,3,4,8,9,10,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3/rA:49NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s5;s2;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5106.inp" -scrdir="/scratch/" chk=000203385.chk nprocshared=4 mem=3GB #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 000203385 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 3 4 5 6 7 10 6 26 27 7 28 29 8 9 30 31 32 33 34 11 13 12 14 15 16 17 35 18 36 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 25 45 25 46 47 48 49 1.5021 1.5021 1.5106 1.4961 1.4961 1.4234 1.5413 1.1125 1.112 1.5413 1.112 1.1125 1.5226 1.5225 1.1268 1.1139 1.1132 1.1132 1.1139 1.4027 1.4027 1.4027 1.4027 1.4153 1.4154 1.398 1.088 1.398 1.088 1.3968 1.0912 1.3968 1.0912 1.3932 1.0879 1.3931 1.0879 1.398 1.0886 1.398 1.0886 1.3989 1.0887 1.3989 1.0886 1.3983 1.0899 1.3983 1.0899 1.0879 1.0879 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 6 6 7 1 1 1 6 6 26 1 1 1 7 7 28 1 1 1 8 8 9 2 2 2 3 3 31 2 2 2 4 4 33 5 5 11 5 5 12 2 2 15 8 8 17 9 9 18 8 8 19 9 9 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 4 5 5 7 10 10 6 26 27 26 27 27 7 28 29 28 29 29 8 9 30 9 30 30 3 31 32 31 32 32 4 33 34 33 34 34 11 13 13 12 14 14 15 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 25 45 45 25 46 46 19 47 47 20 48 48 22 49 49 108.6975 110.8228 110.8239 110.3701 117.5935 117.5951 109.3036 108.7839 112.8032 108.839 109.7987 107.2199 109.3036 112.8022 108.7854 109.7995 108.84 107.2176 110.4919 110.4974 110.2215 108.1264 108.7196 108.7233 109.4832 109.4472 111.4431 109.0151 109.953 107.4475 109.4848 111.4429 109.4491 109.9521 109.0139 107.4463 119.084 121.2777 119.6286 119.0868 121.2744 119.6291 120.5393 120.5335 118.6658 120.0494 120.3678 119.5818 120.0485 120.3702 119.5803 120.1123 119.502 120.385 120.1123 119.5002 120.3867 120.1988 120.312 119.4823 120.1991 120.3076 119.4864 120.216 119.8019 119.982 120.2166 119.8 119.9834 120.1891 119.8503 119.9603 120.1885 119.8521 119.9591 120.8707 119.41 119.7193 120.8699 119.4142 119.7158 119.8044 120.1084 120.0871 119.8048 120.1102 120.0849 119.1937 120.4048 120.4014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 9 9 30 30 1 1 8 8 30 30 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 2 2 16 16 2 2 15 15 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 10 10 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 26 27 6 26 27 7 28 29 7 28 29 8 9 30 8 9 30 3 31 32 3 31 32 4 33 34 4 33 34 15 16 15 16 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 11 13 11 13 11 13 12 14 12 14 12 14 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 22 49 22 49 21 49 21 49 -61.37 179.9105 61.0813 176.6082 57.8886 -60.9405 61.3676 -61.0841 -179.9107 -176.6112 60.937 -57.8896 -59.8139 -179.4368 60.3706 179.4161 59.7931 -60.3995 -58.794 -178.2289 63.0664 162.4772 43.0424 -75.6624 58.7926 -63.0675 178.2281 -162.4793 75.6605 -43.0439 -25.0738 160.8775 -160.8273 25.124 60.0017 179.7023 -62.749 178.687 -61.6124 55.9362 -64.2304 55.4702 173.0188 -59.9982 62.7528 -179.7013 64.2332 -173.0158 -55.4698 -178.6859 -55.9349 61.6111 137.1226 -44.0126 -101.8344 77.0305 16.0414 -165.0937 -137.106 44.0314 101.8543 -77.0082 -16.0191 165.1183 178.8752 -0.7559 -0.0088 -179.6398 -178.9741 1.3453 -0.1153 -179.7959 -178.8713 0.7601 0.0103 179.6417 178.9685 -1.3497 0.112 179.7938 -173.7599 5.2834 0.3984 179.4418 173.7607 -5.2821 -0.398 -179.4408 0.1083 -179.807 179.7422 -0.173 -0.1069 179.8085 -179.7411 0.1742 0.1406 179.9629 179.8183 -0.3594 -0.1385 -179.9596 -179.8174 0.3615 -0.3628 179.7355 -179.414 0.6842 0.3618 -179.7353 179.4125 -0.6846 -0.0835 -179.9565 179.8316 -0.0414 0.0809 179.9523 -179.8344 0.0371 -0.041 179.8321 -179.8631 0.0099 0.0419 -179.8296 179.8628 -0.0087 0.3148 -179.7939 -179.7838 0.1075 -0.3143 179.7944 179.7831 -0.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 16599 LenP2D= 51492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00208 0.00454 0.00492 0.00609 0.00728 0.00800 0.01216 0.01453 0.01601 0.01739 0.01891 0.01944 0.01979 0.02017 0.02036 0.02070 0.02085 0.02087 0.02100 0.02106 0.02107 0.02108 0.02111 0.02114 0.02115 0.02116 0.02117 0.02122 0.02133 0.02140 0.02141 0.02149 0.02170 0.02215 0.02329 0.02537 0.04093 0.04506 0.04716 0.05280 0.05619 0.05806 0.05921 0.06034 0.06299 0.06642 0.07916 0.08407 0.08922 0.08950 0.09026 0.09669 0.09925 0.12199 0.14266 0.14685 0.15367 0.15801 0.15872 0.15944 0.15995 0.15997 0.15999 0.16000 0.16001 0.16001 0.16017 0.16031 0.16070 0.16097 0.16422 0.17532 0.19334 0.21115 0.21606 0.21859 0.21980 0.21984 0.22001 0.22042 0.22254 0.22533 0.23042 0.23466 0.23550 0.25028 0.25160 0.27178 0.28378 0.28674 0.29908 0.30068 0.30583 0.31207 0.31800 0.32063 0.32172 0.32242 0.32361 0.32365 0.32506 0.32765 0.33276 0.33573 0.34147 0.34671 0.34810 0.34824 0.34848 0.34935 0.34965 0.34975 0.34979 0.34991 0.35043 0.35045 0.35059 0.35136 0.35386 0.35670 0.38490 0.40458 0.41545 0.41587 0.41836 0.42008 0.43187 0.43754 0.44843 0.45244 0.45534 0.45619 0.45758 0.45820 0.46009 0.46131 0.46459 0.47106 0.50222 0.54709 RFO step: Lambda=-7.08387757D-09. 1 2 0.00035012 0.00000008 0.00000005 0.00000001 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 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 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2.10392 2.07361 2.10548 2.10397 2.07792 2.10122 2.11210 2.10299 2.06786 2.11319 2.10099 2.06867 2.09557 2.09241 2.09520 2.09523 2.09246 2.09549 2.09934 2.09068 2.09317 2.09916 2.09098 2.09303 2.11351 2.07597 2.09362 2.11337 2.07636 2.09341 2.08553 2.09831 2.09934 2.08594 2.09832 2.09892 2.06631 2.10917 2.10769 -1.06005 3.12783 1.05414 3.03236 0.93706 -1.13663 1.06146 -1.05367 -3.13429 -3.04160 1.12645 -0.95418 -1.05451 3.09100 1.01846 3.08786 0.95018 -1.12236 -0.87993 -2.95277 1.25005 2.80200 0.72916 -1.35120 0.89499 -1.21444 2.99890 -2.78940 1.38436 -0.68549 0.01597 -3.09118 -2.54723 0.62880 0.97347 3.06057 -1.17891 3.07656 -1.11952 0.92418 -1.15922 0.92788 2.97158 -0.98985 1.13526 -3.10954 1.14340 -3.01468 -0.97630 -3.08365 -0.95854 1.07985 2.50398 -0.68492 -1.62172 1.47257 0.40025 -2.78865 -2.33152 0.84835 1.79811 -1.30521 -0.22623 2.95364 3.08794 -0.04985 -0.00748 3.13792 -3.09205 0.06964 0.00269 -3.11881 -3.09769 0.04515 0.00645 -3.13389 3.10309 -0.05158 -0.00068 3.12784 -3.09215 0.07251 0.01623 -3.10230 3.09952 -0.01384 -0.00906 -3.12242 0.00508 -3.14081 -3.14033 -0.00303 -0.00569 3.14033 3.13465 -0.00252 0.00452 -3.13780 3.12564 -0.01667 -0.00587 3.13934 -3.13421 0.01100 -0.01259 -3.14049 3.10639 -0.02152 -0.00198 -3.13323 3.11189 -0.01936 0.00220 3.13951 -3.13509 0.00222 -0.00091 -3.14041 3.13625 -0.00326 -0.00696 3.13892 3.13536 -0.00195 0.00664 -3.13704 -3.13857 0.00094 0.00113 -3.13688 3.12891 -0.00911 0.00609 -3.13908 3.13724 -0.00793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002190 0.000350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 3 4 5 6 7 10 6 26 27 7 28 29 8 9 30 31 32 33 34 11 13 12 14 15 16 17 35 18 36 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 25 45 25 46 47 48 49 1.4862 1.4862 1.4952 1.4753 1.481 1.4179 1.5373 1.1027 1.1197 1.5364 1.1196 1.1025 1.5392 1.5376 1.1217 1.1038 1.1155 1.1145 1.1007 1.4156 1.4179 1.4153 1.4183 1.4296 1.4303 1.4136 1.0975 1.4142 1.0974 1.4114 1.0957 1.4109 1.0954 1.4112 1.0935 1.4082 1.0944 1.4136 1.0959 1.413 1.0959 1.4152 1.0962 1.4157 1.0961 1.4122 1.0966 1.4153 1.0965 1.0958 1.0958 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 6 6 7 1 1 1 6 6 26 1 1 1 7 7 28 1 1 1 8 8 9 2 2 2 3 3 31 2 2 2 4 4 33 5 5 11 5 5 12 2 2 15 8 8 17 9 9 18 8 8 19 9 9 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 4 5 5 7 10 10 6 26 27 26 27 27 7 28 29 28 29 29 8 9 30 9 30 30 3 31 32 31 32 32 4 33 34 33 34 34 11 13 13 12 14 14 15 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 25 45 45 25 46 46 19 47 47 20 48 48 22 49 49 108.0828 112.1865 113.2146 112.8264 119.4358 119.8487 111.2158 109.4169 110.6757 108.661 108.8565 107.9332 110.2531 110.9933 109.3964 109.2439 108.7932 108.1055 111.1126 111.4945 110.2209 109.5204 107.2696 107.0524 111.3752 109.0887 111.3461 107.7166 109.1114 108.079 111.7845 110.1686 110.0076 108.6146 108.4463 107.7091 119.8323 121.2599 118.8534 120.0697 121.0341 118.8608 121.6053 121.0397 117.3271 120.7563 119.5131 119.7302 120.7528 119.4975 119.7497 120.5457 118.8107 120.6335 120.5482 119.0589 120.3887 121.0154 120.4935 118.4784 121.0777 120.3785 118.5247 120.0674 119.8869 120.0453 120.0473 119.8888 120.0634 120.2835 119.7863 119.9302 120.2739 119.8034 119.9225 121.0953 118.9452 119.9548 121.0874 118.9675 119.9425 119.4916 120.2242 120.2838 119.5151 120.2254 120.2594 118.391 120.8468 120.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 1 1 9 9 30 30 1 1 8 8 30 30 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 2 2 16 16 2 2 15 15 8 8 35 35 9 9 36 36 8 8 37 37 9 9 38 38 10 10 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 26 27 6 26 27 7 28 29 7 28 29 8 9 30 8 9 30 3 31 32 3 31 32 4 33 34 4 33 34 15 16 15 16 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 11 13 11 13 11 13 12 14 12 14 12 14 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 22 49 22 49 21 49 21 -60.7343 179.2153 60.401 173.7466 53.6963 -65.1181 60.8117 -60.3782 -179.5872 -174.2786 64.5314 -54.6775 -60.4243 177.0952 58.3497 176.9154 54.4349 -64.3105 -50.4111 -169.1782 71.6247 160.5453 41.7782 -77.4189 51.2687 -69.5952 171.81 -159.829 79.307 -39.2878 0.8871 -177.1391 -145.9779 35.9959 55.7735 175.3582 -67.5462 176.2708 -64.1445 52.951 -66.4217 53.163 170.2586 -56.7029 65.0603 -178.1507 65.5244 -172.7125 -55.9234 -176.6688 -54.9057 61.8834 143.4699 -39.2424 -92.9146 84.3731 22.9364 -159.7759 -133.5741 48.6145 103.0354 -74.776 -12.9536 169.235 176.9281 -2.8553 -0.4249 179.7917 -177.1619 3.9863 0.1518 -178.7 -177.4904 2.5813 0.3684 -179.56 177.7998 -2.9494 -0.0375 179.2133 -177.1654 4.1533 0.931 -177.7503 177.5872 -0.7986 -0.5207 -178.9064 0.288 -179.957 -179.9291 -0.1741 -0.3254 179.9278 179.6027 -0.144 0.2586 -179.784 179.0894 -0.9532 -0.337 179.8704 -179.5778 0.6296 -0.7214 -179.9387 177.9859 -1.2315 -0.1124 -179.5226 178.3025 -1.1076 0.1263 179.8833 -179.6283 0.1287 -0.052 -179.9333 179.6943 -0.187 -0.3975 179.8456 179.6452 -0.1117 0.3807 -179.7381 -179.827 0.0543 0.0643 -179.7297 179.2739 -0.5202 0.3491 -179.8567 179.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.25949999999983 AuxInfo=1/0/N:23,24,25,17,19,18,20,21,22,11,13,12,14,15,16,6,7,3,4,8,9,10,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3/rA:49NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s5;s2;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.904357 0.000000 1.502084 2.480365 0.000000 1.502073 2.480404 2.441117 0.000000 1.510622 4.316190 2.480213 2.480220 0.000000 2.482445 1.496120 1.541302 2.893551 3.834782 0.000000 2.482445 1.496126 2.893526 1.541313 3.834796 2.456635 0.000000 2.492097 5.210699 2.938640 3.828027 1.522567 4.321431 4.973064 0.000000 2.492163 5.210709 3.828064 2.938538 1.522546 4.973142 4.321454 2.465522 0.000000 4.309626 1.423399 3.784822 3.784871 5.738598 2.497451 2.497477 6.590313 6.590340 0.000000 3.676637 6.222135 3.822826 4.903940 2.522294 5.298213 6.129095 1.402675 3.390579 7.587965 0.000000 3.676603 6.221936 4.903810 3.822592 2.522294 6.128993 5.298073 3.390772 1.402654 7.587769 3.864987 0.000000 2.953973 5.461048 3.345635 4.395221 2.550175 4.392662 5.241383 1.402691 3.189870 6.741154 2.424960 4.329858 0.000000 2.954155 5.461295 4.395452 3.345640 2.550139 5.241701 4.392875 3.189630 1.402718 6.741443 4.329415 2.424971 3.328678 0.000000 5.176090 2.465031 4.302551 4.945277 6.573214 2.890742 3.786516 7.195617 7.601322 1.415287 8.088310 8.650286 7.250409 7.789554 0.000000 5.176168 2.465017 4.945216 4.302547 6.573211 3.786637 2.890898 7.601352 7.195682 1.415355 8.650440 8.088025 7.789484 7.250910 2.434763 0.000000 4.823361 7.268483 4.805053 6.163981 3.812625 6.164934 7.280626 2.426060 4.576131 8.578615 1.398001 5.055367 2.796190 5.304999 8.929190 9.726157 0.000000 4.823378 7.268350 6.163919 4.804842 3.812630 7.280611 6.164848 4.576253 2.426052 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4.972868 2.488784 2.426518 4.022527 4.894728 4.806857 0.000000 2.805387 2.149119 2.174961 3.389574 4.138438 1.115459 2.842465 4.406737 5.177750 2.948262 5.594705 6.461999 4.041007 5.231174 3.106823 4.278975 6.334022 7.559415 5.006868 6.531420 4.465312 5.339421 6.087165 7.593542 5.437096 2.441716 3.092316 4.053116 4.217492 4.731374 1.796335 0.000000 2.758568 2.138596 3.333522 2.166981 4.109773 2.809474 1.114514 5.082571 4.414624 2.956234 6.424245 5.536447 5.022214 4.162459 4.013232 3.475446 7.482121 6.299038 6.313751 5.123853 5.148900 4.738687 7.439550 6.125643 5.468681 4.156075 4.009429 3.092016 2.446993 4.745350 3.827939 2.738190 0.000000 3.420602 2.126071 3.842379 2.154561 4.633306 3.406873 1.100668 5.907717 4.925251 2.680228 7.086925 5.709834 6.216064 5.019329 4.079848 2.594637 8.311672 6.473412 7.577863 5.864246 5.037541 3.936154 8.530737 6.545919 5.001345 4.892858 4.041129 2.459623 2.483790 4.891897 4.210522 3.850924 1.788827 0.000000 4.049132 6.607926 4.275550 5.073469 2.748893 5.800371 6.419324 2.176902 3.479906 7.975169 1.097489 3.602987 3.434944 4.638062 8.627348 8.931175 2.177476 4.807636 3.915975 5.625842 10.008700 10.269137 3.441595 5.701087 10.774629 3.903469 4.169610 5.000335 5.325613 2.369143 6.204538 6.167661 6.793503 7.194232 0.000000 3.967393 6.423449 4.947799 4.100721 2.752252 6.293449 5.630444 3.636790 2.176399 7.774512 3.730093 1.097395 4.879774 3.434923 8.855008 8.287382 5.002115 2.178211 5.909807 3.916020 10.168188 9.679090 5.965851 3.441484 10.557238 5.257882 4.794227 3.903902 3.773915 2.321322 7.023219 6.761385 6.053265 6.013527 3.170514 0.000000 2.641950 4.789677 3.144172 3.961229 2.768768 3.831029 4.524776 2.169944 3.374445 6.006926 3.427993 4.719195 1.095717 3.187852 6.446488 7.126175 3.918411 5.645742 2.183764 4.441526 7.809313 8.371700 3.447730 5.535842 8.692570 2.729500 4.124838 4.788912 4.197050 3.790843 4.596915 3.356571 4.180974 5.564524 4.333759 5.253324 0.000000 2.774497 5.030509 4.107273 3.306293 2.767211 4.759285 4.052704 3.207599 2.172750 6.264929 4.467493 3.429581 3.031994 1.095439 7.129083 6.979631 5.336075 3.918545 4.205455 2.180430 8.430331 8.299859 5.232284 3.445859 8.969200 4.309883 4.907375 4.251727 2.853595 3.819719 5.796631 4.475665 3.587129 4.784131 5.017211 4.335808 2.456041 0.000000 5.010442 2.741564 4.022396 5.117723 6.381798 2.547684 4.086853 6.756361 7.497810 2.196866 7.773949 8.655031 6.512000 7.657520 1.093546 3.445424 8.485425 9.789389 7.338830 8.912223 2.158482 3.907003 8.293358 9.908517 3.434523 4.380796 4.389231 5.423789 6.059149 6.695353 2.053996 2.589642 4.248999 4.646570 8.203931 8.800418 5.915510 6.955132 0.000000 5.085924 2.728380 5.049215 3.950016 6.369647 4.195246 2.734724 7.571165 6.836128 2.196957 8.685681 7.564097 7.846455 6.988697 3.445575 1.094386 9.877857 8.354450 9.143126 7.828434 3.907881 2.156950 10.087409 8.479096 3.436145 6.081345 5.055124 3.936218 4.428203 6.483151 4.600176 4.719720 3.320588 1.976292 8.752268 7.737639 7.187491 6.696690 4.370341 0.000000 5.849807 8.329138 5.853081 7.140455 4.734224 7.216175 8.311506 3.449049 5.405218 9.635031 2.177889 5.687010 3.918777 6.185869 10.015624 10.774997 1.095946 6.656569 3.438682 7.089697 11.386917 12.054978 2.179591 7.302625 12.353079 5.071744 5.963695 7.252851 7.423048 4.706595 7.468839 7.322654 8.495813 9.226841 2.503942 5.453543 5.014304 6.343935 9.366872 10.759345 0.000000 5.795644 8.176533 7.054818 5.682591 4.736292 8.238578 7.063209 5.513938 3.449252 9.463829 5.685875 2.178483 6.453675 3.919049 10.657673 9.774067 6.727339 1.095909 7.389732 3.439084 11.924115 11.143243 7.514069 2.179279 12.164139 7.403692 7.075834 5.689032 4.919145 4.677606 9.114404 8.541334 7.254022 7.255686 5.290484 2.504903 6.676919 5.014423 10.700250 9.064592 7.135542 0.000000 4.985222 6.980890 5.092246 6.404110 4.751021 5.758911 6.958046 3.447324 5.340946 8.087408 3.914632 6.456860 2.175060 5.186858 8.217051 9.339883 3.437852 7.287938 1.096157 6.189674 9.516666 10.491959 2.179946 7.174276 10.591706 4.240645 5.941496 7.116863 6.664576 5.567594 6.204508 5.183340 6.598148 8.026875 5.012115 6.883360 2.514357 4.590410 7.449074 9.536658 4.346458 8.220265 0.000000 5.053928 7.132405 6.493859 5.137200 4.746924 7.134612 5.879486 5.243480 3.447285 8.265887 6.199616 3.914696 5.199517 2.174671 9.270987 8.689532 6.984259 3.437857 6.114040 1.096062 10.478608 9.965008 6.949314 2.180278 10.811229 6.764943 7.155278 5.933527 4.250914 5.578881 8.206494 6.872779 5.364740 6.270547 6.571858 5.012069 4.795294 2.509834 9.240318 8.190465 7.843231 4.346539 6.423288 0.000000 7.316060 4.649139 6.396527 7.142940 8.729431 4.920897 5.878285 9.203560 9.764223 3.456583 10.213860 10.867839 8.956934 9.864003 2.166067 3.910561 10.929971 11.942509 9.757938 11.028923 1.096567 3.427755 10.723434 12.020301 2.177911 6.821999 6.609168 7.342481 8.013182 8.980066 4.397795 4.971777 6.025170 6.071755 10.591574 11.000689 8.306567 9.156072 2.463436 5.004434 11.786759 12.822940 9.789265 11.277563 0.000000 7.364964 4.640764 7.086813 6.361743 8.720586 5.937421 5.030361 9.812459 9.264216 3.455504 10.922957 10.025308 9.956168 9.344655 3.910671 2.163539 12.038566 10.800482 11.162680 10.162913 3.427163 1.096519 12.152978 10.868118 2.180487 8.016525 7.077950 6.337396 6.864454 8.830578 6.020913 6.330879 5.396040 4.384257 11.026767 10.180714 9.238250 8.946065 5.003499 2.461901 12.919252 11.500266 11.437212 10.419116 4.342091 0.000000 6.210802 8.490746 6.182016 7.667029 5.479576 7.209995 8.535968 3.941561 6.125598 9.692532 3.443427 6.841275 3.444952 6.406623 9.851953 10.958012 2.181425 7.707745 2.183482 7.326100 11.184310 12.161639 1.095844 7.930741 12.284469 5.215650 6.684060 8.099888 7.955157 5.913230 7.479395 6.940016 8.427952 9.574783 4.347604 6.965854 4.355336 6.186564 9.055852 11.098933 2.513931 8.415034 2.514691 7.785664 11.444504 13.107738 0.000000 6.213091 8.474271 7.665641 6.098055 5.478155 8.583773 7.172203 6.135161 3.941290 9.678582 6.685777 3.443449 6.584825 3.444585 10.842059 9.955443 7.566275 2.180938 7.479114 2.183691 12.066553 11.276672 7.932203 1.095815 12.283620 8.001591 8.020897 6.516781 5.117926 5.904153 9.605644 8.594333 6.985194 7.371474 6.683619 4.347757 6.509514 4.352516 10.893210 9.269304 8.180519 2.513690 8.038018 2.514646 12.951560 11.614228 8.773213 0.000000 8.294990 5.389321 7.653554 7.669504 9.733181 6.250954 6.273259 10.533056 10.539910 3.972135 11.610314 11.487743 10.461555 10.608742 3.452360 3.451257 12.530651 12.416332 11.467369 11.599228 2.186013 2.187870 12.469009 12.471869 1.094856 8.351963 7.730425 7.743806 8.374233 9.905783 5.982146 6.469875 6.504823 6.011929 11.849564 11.627846 9.743793 10.023861 4.336205 4.336651 13.404957 13.210950 11.590916 11.820074 2.521168 2.522594 13.302098 13.304303 0.000000 0.3622435 0.1110524 0.0913219 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= 286 286 286 286 286 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 16540 LenP2D= 51214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.42D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -998.589337521825 -998.722508074207 -0.133170552382 -998.922536664345 -0.200028590138 -998.920183902551 0.002352761794 -998.948293644892 -0.028109742341 -998.948540641393 -0.000246996501 -998.948583323473 -0.000042682080 -998.948594686109 -0.000011362636 -998.948414484995 0.000180201114 -998.948424669539 -0.000010184544 -998.948421806926 0.000002862614 -998.948425480835 -0.000003673909 -998.948425573252 -0.000000092417 -998.948425574271 -0.000000001018 -998.948425574301 -0.000000000031 -998.948425574372 -0.000000000071 -998.948425574 16 9.943350942731e+02 -6.386948816273e+03 2.360076208944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 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. -6.99039019e-01 -2.32892127e-02 -1.00325608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000040396 -0.000906772 -0.014926947 -0.005286875 0.000881006 0.017018289 -0.002443446 0.003655496 0.013238359 -0.002158273 -0.002472894 0.013615286 0.008560259 0.000407101 0.004561462 0.002535988 0.000926060 -0.012298955 0.002868036 -0.001925175 -0.012059650 0.006628634 -0.004713346 -0.008926814 0.006331381 0.004135697 -0.009408285 -0.013849171 -0.000911917 -0.008021301 -0.000407230 -0.000915240 -0.002551688 -0.000479568 0.000544201 -0.002663669 0.003618783 -0.003535185 0.007018750 0.003499425 0.004419106 0.006589071 -0.003982503 0.003197255 0.000098528 -0.003734768 -0.003320148 0.000441273 -0.006513204 0.004412173 -0.007313935 -0.006240033 -0.005518592 -0.006759618 0.000759504 0.002169485 0.008950649 0.000798081 -0.001141913 0.009116064 0.005208947 0.008737252 0.000723630 0.005757561 -0.008308023 0.001683413 -0.006107885 0.008568144 0.001931291 -0.005671612 -0.008551975 0.002903031 0.010731527 0.000277902 0.000518997 0.002474004 -0.004948133 -0.000435965 0.000861690 -0.003223103 -0.002540852 0.000660300 0.002955803 -0.002936537 0.002141020 0.004995316 -0.000950666 -0.001010090 0.000268903 0.004568440 -0.006838676 -0.006698333 0.000705473 -0.000302996 -0.001543580 0.000137227 -0.000333667 0.001571351 -0.000053979 -0.007235476 0.006428464 -0.000025287 0.001231881 -0.002653221 -0.005297601 0.001129667 0.002093409 -0.005591608 0.002302043 -0.000326340 0.000880465 0.002308937 0.000530065 0.000917991 0.001235678 0.003036885 0.000140579 0.001479049 -0.002956128 0.000488113 -0.002795072 0.002558995 -0.003494617 -0.002654699 -0.003070955 -0.003169732 -0.000012290 0.001863927 0.004684426 0.000068007 -0.001326383 0.004875049 0.001842565 0.004029642 -0.000003894 0.002026132 -0.003911911 0.000444660 -0.003004967 0.004496413 0.001074682 -0.002776893 -0.004487357 0.001583844 0.006820691 0.000206576 0.000522555 0.017018289 0.005037228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.957941291572 -998.957957187335 -0.000015895763 -998.957957117975 0.000000069360 -998.957957256392 -0.000000138417 -998.957957269081 -0.000000012688 -998.957957270460 -0.000000001379 -998.957957270540 -0.000000000080 -998.957957270509 0.000000000031 -998.957957271 8 9.936358561219e+02 -6.356801007999e+03 2.345358144729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 402653184 MDV= 402470291 LenX= 402470291 LenY= 402381046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.008760 -13.998044 -9.942228 -9.936219 -9.926813 -9.926512 -9.919711 -9.919308 -9.916551 -9.915513 -9.908330 -9.907453 -9.907329 -9.907153 -9.906883 -9.906488 -9.906109 -9.905611 -9.903199 -9.901883 -9.894630 -9.894391 -9.890564 -9.889651 -9.885998 -0.871472 -0.839552 -0.780528 -0.773413 -0.754962 -0.713453 -0.699632 -0.676174 -0.673844 -0.672251 -0.670415 -0.661858 -0.627295 -0.590305 -0.588894 -0.553514 -0.541232 -0.539195 -0.535181 -0.527569 -0.515497 -0.493337 -0.478324 -0.465646 -0.457368 -0.437004 -0.422736 -0.421773 -0.419955 -0.415639 -0.404769 -0.401573 -0.394938 -0.392223 -0.381000 -0.378152 -0.375390 -0.372307 -0.369936 -0.368127 -0.358947 -0.352077 -0.339917 -0.327229 -0.320106 -0.317769 -0.315437 -0.314514 -0.309591 -0.304677 -0.300038 -0.299314 -0.296246 -0.290928 -0.280915 -0.240447 -0.230343 -0.229181 -0.224601 -0.213306 -0.212123 -0.177919 -0.157849 -0.050909 -0.044547 -0.032928 -0.026695 -0.025635 -0.013226 0.076858 0.080709 0.082447 0.087555 0.092717 0.096407 0.098600 0.101819 0.109864 0.114372 0.116663 0.125996 0.126933 0.131218 0.132349 0.135945 0.137264 0.139815 0.142809 0.145979 0.149106 0.150974 0.160952 0.167018 0.169170 0.173518 0.181101 0.182131 0.185324 0.187396 0.193808 0.195970 0.203542 0.211808 0.214389 0.216218 0.218264 0.226893 0.228581 0.236377 0.242979 0.249000 0.260867 0.263918 0.268585 0.273575 0.278986 0.282214 0.287576 0.289798 0.294763 0.297460 0.305038 0.305274 0.314506 0.319938 0.325440 0.332624 0.337342 0.343356 0.344574 0.348476 0.354159 0.355408 0.356956 0.364555 0.366022 0.369070 0.374861 0.377601 0.379117 0.386536 0.388523 0.391691 0.395888 0.399540 0.403762 0.406261 0.409003 0.410380 0.419946 0.421238 0.424530 0.430467 0.437424 0.442230 0.446214 0.451760 0.454685 0.456651 0.475268 0.478527 0.486740 0.492598 0.495440 0.499559 0.505153 0.507417 0.528799 0.534797 0.548340 0.566696 0.570722 0.581585 0.593039 0.603374 0.611741 0.615960 0.625900 0.628205 0.629967 0.638183 0.640155 0.645079 0.656710 0.664868 0.671018 0.688340 0.697625 0.701121 0.721299 0.723731 0.750104 0.761418 0.782752 0.824863 0.832686 0.838086 0.853635 0.871966 0.895682 0.900564 0.910056 0.914054 0.920384 0.923953 0.934007 0.939444 0.955323 0.967186 0.982791 0.987134 0.995563 1.007363 1.025341 1.027577 1.036812 1.045527 1.059973 1.067116 1.085252 1.099700 1.102176 1.113450 1.118676 1.134195 1.151163 1.154041 1.166760 1.176350 1.196778 1.199640 1.213711 1.227672 1.235894 1.275393 1.302084 1.313992 1.324098 1.341944 1.363830 1.381690 1.382910 1.495080 1.497812 1.525842 1.563662 1.581437 1.649307 22.298410 22.321203 22.391146 22.522075 22.543328 22.555022 22.561007 22.567479 22.568569 22.576047 22.592345 22.628339 22.639649 22.651081 22.661198 22.683434 22.690000 22.691845 22.696511 22.702960 22.769936 22.786498 22.799399 31.564720 31.576205 22.047242 22.048591 15.957317 15.957245 15.957251 15.957312 15.956543 15.956748 15.954440 15.954589 15.955743 15.955585 15.955769 15.956204 15.954785 15.955511 15.956306 15.954740 15.954173 15.954201 15.956102 15.955886 15.954940 15.954917 15.956193 1.686766 1.780546 1.507765 1.491390 1.523123 1.543603 1.450183 1.592708 1.618117 1.629872 1.654420 1.598922 1.654313 1.602969 1.456622 1.385877 1.486190 1.496931 1.532476 1.503992 1.404101 1.330609 1.090265 0.997539 1.074704 1.196977 1.217630 1.376811 1.281291 1.161619 1.271803 1.326396 1.390979 1.257185 1.256886 1.326065 1.239440 1.206545 1.208193 1.272126 1.301915 1.218816 1.280443 1.178437 1.074068 1.279705 1.262679 1.063099 1.189107 1.377201 1.357339 1.370906 1.464074 1.460286 1.463971 1.263560 1.197275 1.117296 1.149585 1.128370 1.250694 1.659674 1.547145 1.411437 1.329209 1.416323 1.480475 1.353613 1.508698 1.414281 1.285344 1.535098 1.141237 1.171964 1.420566 1.343423 1.580067 1.556652 1.338456 1.368446 1.274102 1.171355 1.194954 1.132701 1.220050 1.285779 1.182707 1.358906 1.200774 1.309552 1.215903 1.256626 1.432831 1.279612 1.420180 1.398044 1.662441 1.295058 1.465498 1.563474 1.389077 1.289705 1.224456 1.346085 1.189484 1.268438 1.407455 1.291273 1.167422 1.240591 1.458725 1.230703 1.318327 1.456988 1.307900 1.367984 1.477732 1.698537 1.493048 1.320176 1.592705 1.407565 1.478368 1.460543 1.600231 1.526011 1.782772 1.590479 1.769143 1.750557 1.580950 1.612160 1.685042 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0.91212 0.02866 0.05413 0.20677 1.17429 0.81417 0.72986 0.64697 0.87384 0.83520 0.93584 0.08333 0.11451 0.20874 1.17430 0.81415 0.73089 0.64239 0.87701 0.84260 0.92190 0.08221 0.11875 0.19346 1.17441 0.81388 0.75379 0.41995 0.83815 0.83986 0.89939 0.04252 -0.01255 -0.21764 1.17441 0.81387 0.75337 0.42027 0.81749 0.84539 0.91530 0.09420 -0.02083 -0.27312 1.17442 0.81409 0.76753 0.30531 0.83171 0.94094 0.79172 -0.09447 -0.17822 0.17483 1.17438 0.81404 0.75098 0.55668 0.83897 0.86393 0.91151 0.15910 0.14615 0.22039 1.17439 0.81403 0.75127 0.55581 0.81736 0.86627 0.92998 0.18777 0.13081 0.22046 1.17437 0.81400 0.75073 0.55292 0.85385 0.86284 0.90068 0.19188 0.10349 0.15932 1.17437 0.81399 0.75123 0.55255 0.82177 0.87490 0.92007 0.19841 0.11924 0.12357 1.17432 0.81413 0.74600 0.53646 0.92065 0.90882 0.80397 0.03395 0.16196 0.27563 1.17433 0.81414 0.74684 0.52911 0.91451 0.91202 0.80410 0.07762 0.14377 0.26332 1.17442 0.81413 0.75507 0.52458 0.84226 0.85721 0.90382 0.19218 0.10312 0.05860 1.17442 0.81414 0.75499 0.52429 0.81490 0.86744 0.92116 0.20220 0.13084 0.02038 1.17441 0.81411 0.75394 0.53296 0.83222 0.86081 0.91155 0.10079 0.11611 0.14780 1.17441 0.81411 0.75422 0.53184 0.80770 0.86253 0.93442 0.14713 0.07221 0.14390 1.17442 0.81411 0.75440 0.53339 0.91598 0.92545 0.75921 0.01990 0.09555 0.24456 1.17443 0.81413 0.75542 0.52379 0.91701 0.92399 0.75926 0.02580 0.09445 0.24078 1.17442 0.81416 0.75485 0.53944 0.84048 0.87076 0.89104 0.16683 0.17929 0.01327 1.17442 0.81416 0.75486 0.54056 0.81631 0.87586 0.90990 0.19774 0.16762 -0.00672 1.17438 0.81421 0.75038 0.52582 0.92953 0.89708 0.78942 0.15211 -0.01231 0.24905 0.51449 0.24754 0.50996 0.29622 0.50996 0.29820 0.51429 0.24995 0.51276 0.28911 0.51515 0.26945 0.51052 0.27905 0.51055 0.27388 0.51768 0.27796 0.51628 0.25741 0.51639 0.25609 0.51370 0.22991 0.51441 0.23996 0.51916 0.24928 0.51837 0.26668 0.51620 0.26006 0.51619 0.25947 0.51634 0.25913 0.51621 0.25876 0.51705 0.26569 0.51695 0.26525 0.51592 0.25615 0.51587 0.25603 0.51625 0.25916 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 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.144207 -0.168683 -0.379783 -0.360421 -0.315101 -0.416744 -0.397663 0.448233 0.459638 0.472143 -0.436116 -0.448150 -0.364077 -0.350104 -0.375912 -0.379760 -0.225392 -0.224750 -0.244704 -0.242460 -0.236961 -0.229060 -0.244550 -0.244723 -0.269671 0.237975 0.193828 0.191838 0.235755 0.198134 0.215396 0.210425 0.215574 0.204365 0.226311 0.227513 0.256394 0.245631 0.231557 0.214950 0.223742 0.224344 0.224532 0.225032 0.217255 0.217799 0.227931 0.228109 0.224588 0.00000 -7.77873454e-01 -7.68927546e-02 -1.39885679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9772 -0.1954 -0.3556 2.0184 -155.0032 -135.6517 -143.3766 -0.0553 4.4134 2.2405 -10.3260 9.0255 1.3006 -0.0553 4.4134 2.2405 -22.1638 -1.3460 0.8753 -26.6304 -2.5587 -12.1911 -53.8598 -3.3285 13.8794 9.2668 -11783.9947 -3311.8936 -722.8914 -176.9687 50.1277 -84.5383 67.2166 -133.1084 32.3614 -2147.2922 -2186.3275 -652.9011 53.7691 -69.0859 -23.8142 0 -998.9579573 6.385E-9 6.265E-6 -7.6771564,6.7102222,0.9669341,-0.0411434,3.2812839,1.6657501 C01 [X(C23H24N2)] -0.7778735 -0.0768928 -0.1398857 @ -0.000011809 -0.000003504 -0.000008644 0.000026403 0.000010526 -0.000000869 -0.000006955 -0.000015767 0.000003978 -0.000007370 0.000016103 -0.000003537 0.000022737 -0.000007083 0.000011913 -0.000006349 -0.000013225 0.000001511 -0.000003435 0.000003722 0.000003205 -0.000007993 0.000006467 -0.000008128 0.000003265 -0.000004609 -0.000017447 -0.000016737 -0.000000324 -0.000004389 0.000011686 -0.000014011 0.000000132 0.000002921 0.000001214 0.000005735 -0.000005307 0.000007665 0.000008308 -0.000003293 -0.000010409 0.000015545 0.000000286 0.000002352 -0.000003221 -0.000002935 0.000007281 0.000002447 -0.000007594 0.000003833 0.000005045 0.000001329 -0.000003648 0.000006318 0.000005901 -0.000010855 0.000000798 0.000006033 0.000005707 0.000006190 -0.000001668 0.000003029 -0.000002525 -0.000001377 0.000003781 0.000000776 -0.000007073 -0.000003366 -0.000010512 0.000001297 -0.000002358 -0.000002513 0.000004749 0.000006981 0.000000629 -0.000001827 -0.000004597 -0.000002405 -0.000000545 -0.000001784 -0.000004443 0.000001420 -0.000000728 -0.000000464 0.000004814 0.000003742 -0.000000412 -0.000002819 0.000000634 -0.000002037 -0.000002712 -0.000000788 -0.000001765 0.000003420 0.000005514 0.000002078 0.000003151 0.000004103 0.000002946 0.000002196 0.000004460 0.000002965 -0.000002254 -0.000002540 -0.000002233 0.000002293 -0.000003457 0.000000670 0.000002120 -0.000001729 -0.000003243 0.000003285 0.000004214 -0.000002251 -0.000004427 0.000005368 0.000000687 0.000000599 -0.000001139 -0.000000504 -0.000002986 -0.000005863 -0.000003207 0.000001959 -0.000004911 0.000003271 -0.000003149 0.000001228 -0.000002038 0.000000671 -0.000001882 0.000002719 -0.000002849 0.000006818 -0.000001239 -0.000000419 0.000002473 -0.000000172 -0.000001910 -0.000001490 -0.000002340 0.000003224 -0.000003535 0.000003990 0.000000031 0.000006390 -0.000001321 304.25949999999983 AuxInfo=1/0/N:23,24,25,17,19,18,20,21,22,11,13,12,14,15,16,6,7,3,4,8,9,10,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3/rA:49NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s5;s2;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000203385 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:23,24,25,17,19,18,20,21,22,11,13,12,14,15,16,6,7,3,4,8,9,10,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3/rA:49NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s5;s2;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32152.inp" -scrdir="/scratch/" chk=000203385-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 000203385 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000415 0.000058 0.077451 0.022937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.900840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2018.8490333411 298 696 298 88 88 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 49 49 49 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 0 304.25949999999983 AuxInfo=1/0/N:23,24,25,17,19,18,20,21,22,11,13,12,14,15,16,6,7,3,4,8,9,10,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3/rA:49NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s5;s2;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914209 0.000000 1.486185 2.488577 0.000000 1.486239 2.498525 2.406004 0.000000 1.495189 4.344838 2.474385 2.489254 0.000000 2.495131 1.475281 1.537312 2.887807 3.835674 0.000000 2.479985 1.480971 2.869624 1.536395 3.834884 2.462704 0.000000 2.502533 5.234294 2.970081 3.845770 1.539202 4.330046 4.975159 0.000000 2.506921 5.231986 3.838832 2.938090 1.537621 5.000696 4.319343 2.512978 0.000000 4.325010 1.417926 3.791338 3.800279 5.762756 2.498606 2.508802 6.612368 6.612133 0.000000 3.734349 6.362291 3.957620 4.977775 2.557480 5.408165 6.203311 1.415553 3.375085 7.726903 0.000000 3.687055 6.252757 4.905026 3.825991 2.558904 6.147766 5.297617 3.468392 1.415267 7.609988 3.866719 0.000000 2.951636 5.379883 3.320996 4.382465 2.577755 4.322674 5.188074 1.417948 3.316979 6.661247 2.439586 4.493402 0.000000 3.018365 5.494431 4.453161 3.372491 2.573811 5.321520 4.418758 3.225132 1.418307 6.787386 4.286455 2.439742 3.462300 0.000000 5.192224 2.485743 4.372620 4.979592 6.621850 2.893002 3.762907 7.219787 7.620660 1.429605 8.284424 8.706302 7.092180 7.769650 0.000000 5.233409 2.479465 4.937466 4.345529 6.617725 3.820324 2.995224 7.659931 7.263395 1.430302 8.780885 8.120093 7.807951 7.401938 2.442728 0.000000 4.900858 7.417153 4.969671 6.248264 3.864171 6.298661 7.364326 2.459383 4.587828 8.731185 1.413579 5.086747 2.822845 5.275686 9.125525 9.881464 0.000000 4.865826 7.317681 6.192077 4.834835 3.865327 7.332051 6.191400 4.662304 2.459674 8.622820 5.035620 1.414249 5.502363 2.823154 9.780668 9.005093 6.108453 0.000000 4.329055 6.587359 4.472735 5.780852 3.874532 5.388051 6.526679 2.457036 4.544186 7.797146 2.818491 5.578469 1.411442 4.629898 8.051251 9.021742 2.443450 6.500045 0.000000 4.374378 6.673318 5.834921 4.476571 3.871122 6.647561 5.449504 4.482317 2.456900 7.897975 5.364855 2.818643 4.695683 1.410892 8.949104 8.354526 6.267925 2.443760 5.705916 0.000000 6.574761 3.774612 5.770223 6.245934 8.010545 4.302972 4.935925 8.630829 8.970294 2.472722 9.684374 10.027174 8.481098 9.080812 1.411207 2.814104 10.510564 11.065584 9.406065 10.207689 0.000000 6.604307 3.768387 6.205242 5.753383 8.004700 4.968475 4.378640 8.997549 8.667272 2.471442 10.108107 9.522920 9.081198 8.765446 2.814233 1.408160 11.167501 10.387157 10.240889 9.688620 2.428587 0.000000 5.145130 7.519806 5.188953 6.590436 4.383852 6.294820 7.507912 2.845718 5.072374 8.767161 2.449218 5.832466 2.451391 5.422990 9.024865 9.994364 1.413575 6.768962 1.415151 6.420280 10.387570 11.232657 0.000000 5.147599 7.505604 6.588030 5.111230 4.382428 7.551676 6.261140 5.080975 2.845476 8.755605 5.685532 2.449095 5.590293 2.451272 9.893936 9.115616 6.638783 1.413048 6.558755 1.415699 11.151950 10.467270 7.033616 0.000000 7.200455 4.294548 6.575886 6.590959 8.638668 5.183885 5.204981 9.447966 9.453624 2.877280 10.533255 10.411988 9.399557 9.543057 2.458539 2.458452 11.471553 11.358709 10.433254 10.559321 1.412217 1.415272 11.430220 11.430430 0.000000 2.124654 3.425981 1.102653 3.372048 2.671523 2.159616 3.871535 2.540336 4.125599 4.624597 3.398345 5.225397 2.691595 4.717155 4.954099 5.877049 4.181250 6.530833 3.622761 6.127161 6.341401 7.080228 4.279565 6.916620 7.298671 0.000000 2.153480 2.789973 1.119671 2.668385 2.788778 2.174771 3.272884 3.436247 4.181338 3.993070 4.125349 4.987168 4.112920 5.054582 4.630843 5.007752 5.224447 6.337418 5.209038 6.385440 5.955059 6.250970 5.693707 6.941712 6.673423 1.797164 0.000000 2.157463 2.798409 2.672981 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6.204508 5.183339 6.598148 8.026875 5.012114 6.883359 2.514356 4.590410 7.449074 9.536658 4.346457 8.220264 0.000000 5.053927 7.132404 6.493859 5.137200 4.746924 7.134612 5.879485 5.243479 3.447285 8.265887 6.199615 3.914696 5.199518 2.174671 9.270986 8.689532 6.984259 3.437857 6.114039 1.096062 10.478608 9.965008 6.949314 2.180278 10.811229 6.764942 7.155278 5.933527 4.250914 5.578881 8.206494 6.872779 5.364740 6.270547 6.571857 5.012069 4.795294 2.509834 9.240318 8.190465 7.843231 4.346538 6.423287 0.000000 7.316060 4.649139 6.396526 7.142940 8.729431 4.920897 5.878285 9.203560 9.764224 3.456583 10.213860 10.867838 8.956934 9.864004 2.166067 3.910561 10.929971 11.942509 9.757938 11.028923 1.096567 3.427755 10.723434 12.020302 2.177911 6.821999 6.609168 7.342481 8.013182 8.980067 4.397795 4.971777 6.025170 6.071755 10.591574 11.000688 8.306567 9.156071 2.463435 5.004434 11.786758 12.822940 9.789265 11.277562 0.000000 7.364964 4.640765 7.086813 6.361743 8.720585 5.937422 5.030362 9.812458 9.264216 3.455504 10.922957 10.025308 9.956168 9.344655 3.910670 2.163539 12.038566 10.800482 11.162680 10.162914 3.427164 1.096519 12.152979 10.868118 2.180487 8.016526 7.077950 6.337395 6.864453 8.830579 6.020913 6.330880 5.396040 4.384257 11.026767 10.180713 9.238250 8.946065 5.003500 2.461900 12.919251 11.500266 11.437212 10.419116 4.342091 0.000000 6.210803 8.490746 6.182016 7.667029 5.479576 7.209995 8.535968 3.941561 6.125598 9.692532 3.443427 6.841274 3.444951 6.406622 9.851953 10.958012 2.181424 7.707745 2.183482 7.326100 11.184311 12.161640 1.095843 7.930741 12.284469 5.215650 6.684060 8.099888 7.955157 5.913230 7.479395 6.940016 8.427952 9.574783 4.347604 6.965854 4.355336 6.186564 9.055852 11.098934 2.513931 8.415034 2.514691 7.785663 11.444504 13.107739 0.000000 6.213091 8.474272 7.665641 6.098055 5.478156 8.583773 7.172203 6.135161 3.941289 9.678583 6.685776 3.443449 6.584825 3.444585 10.842059 9.955443 7.566275 2.180938 7.479113 2.183692 12.066554 11.276673 7.932203 1.095815 12.283621 8.001591 8.020896 6.516781 5.117927 5.904153 9.605644 8.594333 6.985194 7.371475 6.683619 4.347757 6.509515 4.352516 10.893211 9.269305 8.180519 2.513689 8.038018 2.514647 12.951560 11.614228 8.773213 0.000000 8.294989 5.389321 7.653553 7.669504 9.733181 6.250954 6.273259 10.533056 10.539910 3.972134 11.610314 11.487743 10.461555 10.608742 3.452360 3.451256 12.530651 12.416331 11.467369 11.599228 2.186013 2.187869 12.469009 12.471868 1.094855 8.351964 7.730425 7.743806 8.374232 9.905783 5.982146 6.469875 6.504823 6.011929 11.849564 11.627845 9.743792 10.023860 4.336205 4.336650 13.404957 13.210950 11.590916 11.820073 2.521169 2.522593 13.302098 13.304302 0.000000 C23H24N2 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 0 304.25949999999983 AuxInfo=1/0/N:23,24,25,17,19,18,20,21,22,11,13,12,14,15,16,6,7,3,4,8,9,10,5,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.3,21.3,22.3/rA:49NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s2s4;s5;s5;s2;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s3;s3;s4;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3622435 0.1110524 0.0913219 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= 19701 NPrTT= 100278 LenC2= 16540 LenP2D= 51214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.42D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -998.617550441326 -998.741834503886 -0.124284062560 -998.930010168916 -0.188175665030 -998.929327436028 0.000682732888 -998.957436892079 -0.028109456051 -998.957857659619 -0.000420767540 -998.957893812675 -0.000036153056 -998.957909317903 -0.000015505229 -998.957891599727 0.000017718177 -998.957900067316 -0.000008467589 -998.957897185501 0.000002881815 -998.957900928283 -0.000003742782 -998.957901026840 -0.000000098557 -998.957901028068 -0.000000001228 -998.957901028173 -0.000000000105 -998.957901028251 -0.000000000078 -998.957901028 16 9.936361662468e+02 -6.356801444179e+03 2.345358343563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.92D+02 1.32D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.34D+02 2.24D+00. 147 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.30D-01 8.18D-02. 147 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.31D-04 7.30D-04. 88 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.07D-08 2.06D-05. 4 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.19D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.57D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 683 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.560 0.907 266.633 15.496 10.191 191.661 492.311 3.917 483.607 49.973 34.427 408.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8289.900S Mon Nov 6 18:00:41 2017 -14.00875 -13.99803 -9.94222 -9.93622 -9.92681 -9.92651 -9.91970 -9.91930 -9.91655 -9.91551 -9.90833 -9.90745 -9.90732 -9.90715 -9.90688 -9.90648 -9.90610 -9.90560 -9.90320 -9.90188 -9.89463 -9.89439 -9.89057 -9.88965 -9.88600 -0.87147 -0.83955 -0.78052 -0.77341 -0.75496 -0.71345 -0.69964 -0.67617 -0.67384 -0.67225 -0.67041 -0.66186 -0.62729 -0.59030 -0.58889 -0.55351 -0.54123 -0.53919 -0.53518 -0.52757 -0.51549 -0.49334 -0.47832 -0.46564 -0.45736 -0.43700 -0.42273 -0.42177 -0.41995 -0.41564 -0.40477 -0.40157 -0.39494 -0.39222 -0.38100 -0.37815 -0.37539 -0.37231 -0.36994 -0.36813 -0.35895 -0.35207 -0.33992 -0.32723 -0.32010 -0.31777 -0.31544 -0.31452 -0.30959 -0.30468 -0.30004 -0.29931 -0.29624 -0.29093 -0.28092 -0.24045 -0.23034 -0.22918 -0.22460 -0.21331 -0.21212 -0.17791 -0.15785 -0.05090 -0.04455 -0.03292 -0.02669 -0.02564 -0.01323 0.07686 0.08071 0.08246 0.08756 0.09272 0.09641 0.09861 0.10182 0.10986 0.11437 0.11667 0.12599 0.12693 0.13122 0.13235 0.13595 0.13727 0.13982 0.14281 0.14598 0.14910 0.15097 0.16095 0.16702 0.16917 0.17352 0.18110 0.18214 0.18533 0.18740 0.19381 0.19597 0.20355 0.21180 0.21439 0.21621 0.21827 0.22689 0.22858 0.23638 0.24298 0.24898 0.26087 0.26392 0.26859 0.27358 0.27900 0.28222 0.28758 0.28980 0.29477 0.29746 0.30503 0.30527 0.31451 0.31994 0.32545 0.33264 0.33735 0.34336 0.34458 0.34848 0.35417 0.35541 0.35697 0.36456 0.36603 0.36907 0.37486 0.37760 0.37912 0.38653 0.38854 0.39170 0.39589 0.39955 0.40376 0.40627 0.40903 0.41039 0.41995 0.42125 0.42452 0.43048 0.43743 0.44222 0.44622 0.45177 0.45468 0.45665 0.47527 0.47853 0.48675 0.49261 0.49545 0.49956 0.50515 0.50743 0.52880 0.53479 0.54834 0.56670 0.57074 0.58160 0.59305 0.60337 0.61174 0.61596 0.62591 0.62822 0.62996 0.63818 0.64016 0.64509 0.65672 0.66487 0.67101 0.68834 0.69762 0.70112 0.72130 0.72373 0.75010 0.76141 0.78274 0.82489 0.83274 0.83811 0.85364 0.87198 0.89569 0.90056 0.91006 0.91406 0.92038 0.92395 0.93401 0.93944 0.95532 0.96718 0.98279 0.98714 0.99558 1.00735 1.02534 1.02758 1.03682 1.04552 1.05997 1.06712 1.08525 1.09970 1.10218 1.11345 1.11868 1.13420 1.15116 1.15404 1.16676 1.17635 1.19678 1.19964 1.21372 1.22767 1.23590 1.27542 1.30208 1.31399 1.32410 1.34194 1.36383 1.38169 1.38289 1.49508 1.49781 1.52584 1.56366 1.58144 1.64930 22.29841 22.32120 22.39115 22.52208 22.54333 22.55502 22.56101 22.56748 22.56857 22.57605 22.59235 22.62834 22.63965 22.65108 22.66120 22.68344 22.69000 22.69185 22.69651 22.70296 22.76994 22.78649 22.79940 31.56473 31.57621 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 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.144019 -0.168591 -0.379691 -0.360432 -0.315424 -0.416919 -0.397811 0.448344 0.459777 0.472283 -0.436090 -0.448173 -0.364088 -0.350158 -0.375963 -0.379778 -0.225422 -0.224733 -0.244675 -0.242466 -0.236965 -0.229070 -0.244545 -0.244739 -0.269691 0.237966 0.193790 0.191822 0.235733 0.198172 0.215412 0.210429 0.215588 0.204388 0.226305 0.227523 0.256385 0.245647 0.231565 0.214975 0.223748 0.224338 0.224519 0.225030 0.217254 0.217803 0.227927 0.228119 0.224601 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 N N C C C C C C C C C C C C C C C C C C C C C C C -0.144019 -0.168591 0.052065 0.067124 -0.117252 0.008922 0.022164 0.448344 0.459777 0.472283 -0.209786 -0.220650 -0.107703 -0.104512 -0.144398 -0.164802 -0.001674 -0.000394 -0.020156 -0.017436 -0.019711 -0.011268 -0.016618 -0.016621 -0.045089 0.00000 -7.82396376e-01 -5.16856580e-02 -1.23457894e-01 3.18560214e+02 9.07429995e-01 2.66633413e+02 1.54959309e+01 1.01911012e+01 1.91660775e+02 -6.9323 -0.0006 0.0005 0.0008 3.4217 6.5601 15.5512 23.3668 33.3052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7741 23.1646 33.2700 47.0352 48.7770 66.9913 78.4246 86.1165 123.4382 171.2144 194.3629 204.3273 226.6109 245.0325 260.4103 269.8967 298.5277 335.1399 366.9729 402.6008 407.3603 408.9905 415.4672 433.2036 462.7932 481.1462 504.9556 514.2207 574.1768 605.6787 614.0946 615.0579 618.5460 630.0530 647.1322 689.6365 700.2163 712.1008 719.5690 755.2370 755.9911 760.9320 807.0943 818.7882 831.5886 847.6087 847.7565 852.6324 861.7781 872.1493 918.7437 921.6518 937.0541 955.2757 971.7404 976.2531 976.8479 977.5798 984.7088 989.9524 991.5265 994.9637 997.9234 1003.1714 1025.4780 1026.5829 1031.9210 1055.8300 1062.7379 1073.6915 1081.8636 1089.2641 1097.8892 1123.5532 1150.5341 1170.4433 1170.7186 1171.6314 1179.0663 1183.4525 1187.4312 1189.1243 1197.1613 1200.9579 1213.9176 1238.3982 1258.8938 1286.8272 1289.9749 1304.1141 1327.3242 1331.7430 1334.6426 1347.5506 1356.1678 1358.3435 1377.8426 1382.7669 1383.7612 1386.0513 1397.9096 1439.7885 1441.1287 1445.8292 1458.4504 1461.0334 1465.5830 1476.0365 1477.4106 1481.0501 1495.8811 1578.0884 1592.9596 1595.0315 1608.4300 1613.0888 1618.1850 2830.0105 2860.9390 2869.6018 2904.2008 2917.3511 3053.3795 3064.3442 3068.2989 3088.1143 3113.0302 3114.9330 3120.5295 3123.3794 3125.0053 3127.2186 3136.2999 3137.9459 3146.8743 3149.9843 3151.6241 3158.3683 3162.4649 3163.5311 3169.1199 3.7257 4.5120 3.8987 4.7285 4.8184 4.0335 3.0322 4.3767 4.3363 4.0046 5.8510 4.1686 3.6841 2.1573 4.1595 4.0160 2.5764 3.9842 4.7958 2.8022 2.7615 2.8398 2.2173 3.6885 3.0379 3.1397 3.9613 2.8133 4.7634 5.4613 6.1830 5.6247 6.0786 3.0704 3.4211 1.7898 1.8484 1.7325 3.7636 1.7642 1.9033 2.3552 1.7706 2.2242 2.8709 1.9143 2.2596 1.3527 1.2611 1.5167 2.2878 1.8590 1.5539 1.3776 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