Gaussian 09 GINC-KIMIK2020 CBGUSER 000194105 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,15,16,6,7,9,10,8,11,14,5,3,12,4,13,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,17.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s4;s2s6;s2s7;s3;s8;s1s11s12;s12;s14;s14;s15;s16;s17s18;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22070.inp" -scrdir="/scratch/" chk=000194105.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 000194105 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 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 13 4 9 10 4 5 11 20 8 21 6 7 22 9 23 24 10 25 26 12 27 28 29 30 31 32 13 33 34 13 14 35 15 16 17 36 18 37 19 38 19 39 40 1.2098 1.5067 1.5039 1.5013 1.5647 1.555 1.5316 1.1169 1.5383 1.1231 1.5465 1.5447 1.1098 1.5481 1.1028 1.1031 1.5464 1.1031 1.1037 1.5373 1.109 1.108 1.1085 1.1084 1.1095 1.1085 1.5118 1.113 1.1098 1.5307 1.5124 1.1255 1.4052 1.4021 1.3964 1.0882 1.3983 1.0885 1.399 1.089 1.3974 1.089 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 4 4 4 5 5 11 2 2 2 3 3 8 3 3 3 6 6 7 5 5 5 9 9 23 5 5 5 10 10 25 4 4 4 12 12 27 2 2 2 6 6 29 2 2 2 7 7 31 3 3 3 13 13 33 8 8 8 13 13 14 1 1 11 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 5 11 20 11 20 20 3 8 21 8 21 21 6 7 22 7 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 13 33 34 33 34 34 13 14 35 14 35 35 11 12 12 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 108.0302 110.5052 108.3638 108.2448 113.5086 107.6387 111.4671 108.0871 107.6973 111.1883 110.0208 106.624 113.2515 107.9791 107.467 108.0678 110.043 110.0265 108.3989 110.1648 110.0989 108.7481 110.5788 110.1481 110.7815 110.5962 105.9777 108.7139 110.1535 110.4264 110.7279 110.7312 106.0797 111.3555 109.0651 110.7591 110.2639 109.7436 105.4906 111.5101 108.2215 108.3953 110.9766 111.1415 106.4016 111.6783 108.3547 108.0958 110.9441 111.0679 106.5007 113.5308 110.3907 110.254 107.8167 109.5132 104.9574 110.7348 111.1871 108.377 112.4249 105.9542 107.9053 121.3017 121.4755 117.1361 118.6272 121.9472 119.4207 120.1988 120.1242 119.677 120.1209 120.5567 119.3177 120.2432 119.8204 119.9363 120.34 119.6925 119.9672 119.676 120.128 120.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 5 5 5 11 11 11 20 20 20 4 4 4 11 11 11 20 20 20 4 4 4 5 5 5 20 20 20 2 2 2 3 3 3 21 21 21 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 33 33 34 34 8 8 14 14 35 35 8 8 13 13 35 35 12 12 16 16 12 12 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 8 21 3 8 21 6 29 30 6 29 30 7 31 32 7 31 32 2 8 21 2 8 21 2 8 21 6 7 22 6 7 22 6 7 22 13 33 34 13 33 34 13 33 34 12 27 28 12 27 28 12 27 28 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 13 14 35 13 14 35 13 14 35 1 12 1 12 1 12 1 11 1 11 1 11 15 16 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 61.5597 -172.1504 -55.9067 -56.8301 69.4599 -174.2964 -59.0523 178.6146 63.6053 60.6968 -61.6364 -176.6456 59.825 -62.6659 -177.7051 -58.361 179.1481 64.1089 -2.5317 -127.0172 114.1081 121.7742 -2.7114 -121.586 -119.1369 116.3776 -2.497 -58.273 59.9184 -178.5941 176.2101 -65.5985 55.889 58.0418 176.2332 -62.2793 46.676 -74.5151 169.9753 169.2184 48.0273 -67.4824 -72.3794 166.4295 50.9198 -174.5067 63.583 -52.0877 -49.3896 -171.2999 73.0294 69.78 -52.1302 -167.801 61.1616 -60.6859 -177.4902 -58.0763 -179.9237 63.272 -178.604 59.5485 -57.2558 -57.6042 -179.0964 64.0626 60.3828 -61.1093 -177.9504 -179.0485 59.4593 -57.3817 -2.1175 118.6168 -123.187 119.6065 -119.6593 -1.463 -123.1911 -2.4569 115.7394 -1.8853 119.1111 -122.6371 119.255 -119.7486 -1.4968 -123.3659 -2.3695 115.8823 57.5096 -68.2368 173.3243 178.7224 52.9761 -65.4629 -65.4928 168.7608 50.3219 144.3948 -38.9439 -92.982 83.6793 20.6908 -162.6479 163.717 -12.9381 -71.2335 112.1114 46.4053 -130.2498 -79.284 99.9127 155.9147 -24.8887 39.4386 -141.3647 179.163 -0.8819 -0.0544 179.9006 -179.294 1.5025 -0.1035 -179.307 0.0869 179.9598 -179.8683 0.0045 0.2304 -179.5828 179.4438 -0.3695 0.0387 179.825 -179.8339 -0.0477 -0.1975 -179.9835 179.6153 -0.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11319 LenP2D= 37462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.00D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00132 0.00270 0.00473 0.00510 0.00851 0.01565 0.01625 0.01936 0.01975 0.02056 0.02073 0.02118 0.02124 0.02160 0.02205 0.02228 0.02324 0.02406 0.02844 0.03245 0.03513 0.03803 0.03916 0.04071 0.04232 0.04429 0.04562 0.04626 0.04768 0.04838 0.05000 0.05159 0.05254 0.05456 0.05510 0.05616 0.05835 0.06232 0.06725 0.07417 0.07506 0.07706 0.07810 0.07950 0.08192 0.08603 0.08905 0.09087 0.09164 0.09212 0.09963 0.10215 0.11704 0.11954 0.12981 0.14532 0.15149 0.15407 0.15951 0.15983 0.16037 0.17157 0.18341 0.18779 0.19936 0.20621 0.21811 0.21882 0.22734 0.23467 0.24540 0.24673 0.25388 0.25514 0.26359 0.26683 0.27197 0.28191 0.28309 0.28760 0.30417 0.30926 0.31160 0.31479 0.31731 0.32081 0.32369 0.32586 0.32630 0.32644 0.32686 0.32757 0.32802 0.33003 0.33199 0.33316 0.33347 0.33732 0.34045 0.34327 0.34636 0.34926 0.35105 0.35136 0.36025 0.38379 0.41895 0.43058 0.44957 0.46159 0.46253 0.57068 0.78246 RFO step: Lambda=-2.78080600D-08. 1 2 3 0.00150233 0.00000157 0.00000000 0.00000095 0.00000012 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.38284 2.83770 2.83154 2.83152 2.99015 2.94942 2.92335 2.09480 2.91920 2.08914 2.93890 2.93593 2.09059 2.97594 2.09205 2.09076 2.96888 2.09140 2.08945 2.93202 2.08601 2.09152 2.08866 2.08835 2.08651 2.08788 2.88420 2.09918 2.08848 2.92078 2.93093 2.09795 2.68326 2.68409 2.67080 2.06919 2.66935 2.06839 2.66939 2.07136 2.67086 2.07113 2.07064 1.88249 1.94714 1.88863 1.87316 1.96512 1.89067 1.97887 1.87974 1.87297 1.93936 1.95941 1.83435 1.96453 1.88197 1.87659 1.89066 1.93308 1.91259 1.88448 1.92139 1.92125 1.88309 1.91761 1.91904 1.93690 1.93571 1.87184 1.88045 1.90082 1.94178 1.93849 1.94368 1.85890 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1.83448 1.96447 1.88186 1.87673 1.89066 1.93310 1.91255 1.88447 1.92144 1.92124 1.88301 1.91769 1.91905 1.93689 1.93570 1.87184 1.88041 1.90085 1.94181 1.93846 1.94369 1.85890 1.95306 1.90976 1.92600 1.94482 1.88386 1.84312 1.93900 1.87785 1.88948 1.93938 1.93990 1.87560 1.94463 1.89353 1.87900 1.94041 1.93968 1.86342 1.97357 1.92155 1.95615 1.85652 1.89438 1.85531 1.90513 2.00474 1.90085 1.95068 1.83969 1.85424 2.12573 2.12410 2.03272 2.11132 2.10797 2.06185 2.11170 2.09973 2.07166 2.10979 2.08611 2.08720 2.10075 2.08628 2.09615 2.10278 2.08526 2.09512 2.07939 2.10127 2.10250 1.17422 -2.89165 -0.85674 -0.89768 1.31963 -2.92864 -0.95964 -3.08604 1.17506 1.14921 -0.97719 -2.99928 1.11607 -1.02561 -3.03611 -0.95218 -3.09386 1.17882 -0.19039 -2.40493 1.81123 1.99931 -0.21523 -2.28226 -2.21547 1.85317 -0.21386 -0.93594 1.12773 -3.03251 -3.11729 -1.05363 1.06931 1.09630 -3.12321 -1.00027 0.91521 -1.15866 3.06335 3.04618 0.97231 -1.08886 -1.16350 3.04581 0.98464 -2.98040 1.13845 -0.88234 -0.77665 -2.94098 1.32141 1.29339 -0.87095 -2.89174 1.14185 -0.97189 -3.02822 -0.95250 -3.06625 1.16060 -3.05031 1.11913 -0.93720 -0.92696 -3.03121 1.20819 1.14046 -0.96378 -3.00757 -3.04479 1.13415 -0.90963 -0.16558 1.92454 -2.27076 1.93615 -2.25691 -0.16903 -2.26828 -0.17816 1.90973 -0.16643 1.94811 -2.26199 1.91400 -2.25464 -0.18155 -2.30043 -0.18589 1.88720 1.08744 -1.11890 3.08760 -3.05118 1.02566 -1.05102 -1.03505 3.04179 0.96512 2.57353 -0.60559 -1.59852 1.50555 0.39154 -2.78758 2.73322 -0.37088 -1.31302 1.86606 0.69386 -2.41025 -0.41903 2.79264 -2.60175 0.60991 1.68351 -1.38801 -3.08515 0.04136 -0.01183 3.11469 3.08953 -0.03843 0.01607 -3.11189 -0.00003 3.13812 -3.12678 0.01137 -0.00853 3.14020 3.11942 -0.01503 0.00788 -3.14044 -3.13025 0.00461 -0.00365 -3.13851 3.13077 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.007692 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.925026e-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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 13 4 9 10 4 5 11 20 8 21 6 7 22 9 23 24 10 25 26 12 27 28 29 30 31 32 13 33 34 13 14 35 15 16 17 36 18 37 19 38 19 39 40 1.2609 1.5016 1.4984 1.4984 1.5823 1.5608 1.547 1.1085 1.5448 1.1055 1.5552 1.5536 1.1063 1.5748 1.1071 1.1064 1.5711 1.1067 1.1057 1.5516 1.1039 1.1068 1.1053 1.1051 1.1041 1.1049 1.5263 1.1108 1.1052 1.5456 1.551 1.1102 1.4199 1.4204 1.4133 1.095 1.4126 1.0945 1.4126 1.0961 1.4134 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 4 4 4 5 5 11 2 2 2 3 3 8 3 3 3 6 6 7 5 5 5 9 9 23 5 5 5 10 10 25 4 4 4 12 12 27 2 2 2 6 6 29 2 2 2 7 7 31 3 3 3 13 13 33 8 8 8 13 13 14 1 1 11 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 5 11 20 11 20 20 3 8 21 8 21 21 6 7 22 7 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 13 33 34 33 34 34 13 14 35 14 35 35 11 12 12 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 107.8586 111.5631 108.2103 107.3241 112.5934 108.3272 113.3808 107.7009 107.3136 111.1174 112.2661 105.1006 112.5594 107.829 107.5208 108.327 110.7574 109.5834 107.9728 110.0876 110.0795 107.8929 109.871 109.9526 110.9759 110.9081 107.2483 107.7419 108.9089 111.2557 111.0673 111.3644 106.5073 111.8944 109.4131 110.3587 111.4302 107.943 105.607 111.0977 107.5912 108.258 111.1195 111.1475 107.4646 111.4239 108.4933 107.651 111.1811 111.1331 106.7654 113.0835 110.0967 112.0785 106.3681 108.5383 106.2994 109.154 114.8492 108.9112 111.773 105.4088 106.2477 121.7925 121.7034 116.4676 120.9646 120.7827 118.135 120.9917 120.3084 118.6944 120.8818 119.5276 119.5858 120.3643 119.5325 120.1029 120.4805 119.4787 120.0395 119.1401 120.3954 120.4634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 5 5 5 11 11 11 20 20 20 4 4 4 11 11 11 20 20 20 4 4 4 5 5 5 20 20 20 2 2 2 3 3 3 21 21 21 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 33 33 34 34 8 8 14 14 35 35 8 8 13 13 35 35 12 12 16 16 12 12 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 8 21 3 8 21 6 29 30 6 29 30 7 31 32 7 31 32 2 8 21 2 8 21 2 8 21 6 7 22 6 7 22 6 7 22 13 33 34 13 33 34 13 33 34 12 27 28 12 27 28 12 27 28 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 13 14 35 13 14 35 13 14 35 1 12 1 12 1 12 1 11 1 11 1 11 15 16 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 67.2648 -165.684 -49.1056 -51.4439 75.6073 -167.8143 -55.0036 -176.8383 67.3047 65.8258 -56.0089 -171.8659 63.92 -58.7982 -173.9877 -54.5788 -177.2969 67.5136 -10.8842 -137.7747 103.7973 114.57 -12.3205 -130.7484 -126.9141 106.1954 -12.2326 -53.6385 64.6013 -173.7618 -178.6195 -60.3798 61.2572 62.8047 -178.9556 -57.3186 52.4149 -66.41 175.4965 174.5075 55.6827 -62.4108 -66.6934 174.4818 56.3883 -170.7811 65.2228 -50.5645 -44.5063 -168.5023 75.7103 74.1025 -49.8936 -165.681 65.4056 -55.7036 -173.5192 -54.5914 -175.7007 66.4837 -174.7865 64.1042 -53.7113 -53.1336 -173.7003 69.2013 65.3214 -55.2453 -172.3437 -174.4784 64.9548 -52.1435 -9.4558 110.299 -130.0729 110.9622 -129.283 -9.6549 -129.9333 -10.1786 109.4496 -9.4993 111.6633 -129.5574 109.7012 -129.1362 -10.3569 -131.7671 -10.6045 108.1749 62.3235 -64.0884 176.9261 -174.8184 58.7697 -60.2158 -59.2939 174.2941 55.3086 147.5002 -34.6653 -91.5379 86.2966 22.4795 -159.686 156.5552 -21.2814 -75.2916 106.8719 39.7075 -138.129 -24.1603 159.8569 -149.2136 34.8037 96.3034 -79.6794 -176.7699 2.37 -0.6835 178.4564 177.0243 -2.1782 0.9305 -178.2721 -0.0033 179.803 -179.1569 0.6495 -0.4948 179.919 178.7073 -0.879 0.4569 -179.9333 -179.3484 0.2614 -0.2108 -179.8203 179.3732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,6,7,9,10,8,11,14,5,3,12,4,13,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,17.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s4;s2s6;s2s7;s3;s8;s1s11s12;s12;s14;s14;s15;s16;s17s18;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529960 0.000000 3.601900 2.534316 0.000000 4.173213 1.506715 1.564718 0.000000 4.892468 2.597925 1.555049 2.527862 0.000000 6.097722 2.523007 2.510325 2.906131 1.546545 0.000000 5.372561 2.522005 2.539865 2.963052 1.544731 2.507205 0.000000 3.647658 2.494680 2.591322 1.538259 3.709625 4.372302 3.731264 0.000000 6.399726 1.503916 2.937093 2.436120 2.515411 1.548061 2.904190 3.804368 0.000000 5.691118 1.501290 2.934506 2.471599 2.512069 2.927507 1.546426 3.031469 2.436860 0.000000 2.376959 3.663831 1.531578 2.589581 2.550910 3.887223 3.069907 2.783712 4.366454 3.646073 0.000000 2.395916 3.862848 2.968586 2.540033 4.401436 5.248578 4.703091 1.537290 4.975721 4.370288 2.596051 0.000000 1.209838 4.322454 2.545637 2.977364 3.907655 5.053421 4.359041 2.524345 5.235335 4.546979 1.511837 1.530650 0.000000 3.097517 4.475820 3.617806 3.087699 5.141418 5.680432 5.746561 2.516170 5.333819 5.359139 3.606186 1.512381 2.529099 0.000000 4.255167 5.193311 4.863745 4.017299 6.327080 6.719876 6.801344 3.229989 6.114522 6.159507 4.922219 2.509656 3.792119 1.405221 0.000000 3.311171 4.888293 3.570122 3.448888 5.069236 5.478574 6.013446 3.457265 5.389371 5.876665 3.728911 2.548984 2.901501 1.402113 2.424096 0.000000 5.280002 6.135494 5.809587 5.000436 7.260687 7.459531 7.900403 4.478759 6.841014 7.265566 6.016704 3.800525 4.926985 2.428682 1.396373 2.796381 0.000000 4.555249 5.883085 4.784271 4.559998 6.200840 6.370095 7.237602 4.646715 6.206217 7.030754 5.090914 3.827231 4.281725 2.426736 2.794144 1.398336 2.417767 0.000000 5.408239 6.442894 5.780590 5.232011 7.209836 7.307696 8.095899 5.067876 6.885263 7.654672 6.090934 4.319713 5.128317 2.807833 2.423804 2.425313 1.398976 1.397397 0.000000 3.754452 3.248672 1.116856 2.180546 2.178060 2.703276 3.495497 3.281624 3.287645 3.920521 2.152458 3.346373 2.878290 3.555660 4.840238 3.080413 5.564162 4.131904 5.274667 0.000000 4.565118 2.121277 2.189659 1.123111 3.219123 3.191112 3.933790 2.159801 2.595785 3.418763 3.323772 2.840321 3.460799 2.793613 3.597130 2.915286 4.325677 3.781733 4.407378 2.250295 0.000000 5.023877 3.707693 2.198125 3.503428 1.109771 2.192417 2.189977 4.594419 3.489443 3.485862 2.771263 5.040881 4.236409 5.771707 7.054027 5.532986 7.956833 6.651666 7.785399 2.528090 4.122603 0.000000 6.173294 3.263425 2.756107 3.292668 2.192446 1.102762 3.479305 4.813966 2.196357 3.926710 4.162384 5.464743 5.217504 5.639838 6.702871 5.175317 7.273631 5.902532 6.921076 2.477937 3.255228 2.535378 0.000000 7.014031 3.285372 3.481293 3.923515 2.187214 1.103105 2.771872 5.329771 2.194263 3.356881 4.719018 6.268610 6.000276 6.771310 7.804991 6.569738 8.550785 7.446417 8.392480 3.709737 4.263425 2.514448 1.761425 0.000000 6.388756 3.259576 3.503211 3.954326 2.185705 2.753137 1.103132 4.794400 3.290479 2.194511 4.064755 5.805831 5.420252 6.824135 7.869074 7.031384 8.938652 8.215505 9.097024 4.336741 4.844293 2.525892 3.767946 2.558706 0.000000 4.888539 3.287016 2.819214 3.407599 2.189624 3.479102 1.103716 3.800847 3.921810 2.194993 2.751280 4.555558 4.011877 5.785015 6.876949 6.142515 8.071322 7.459385 8.330191 3.838926 4.471253 2.517130 4.342743 3.772809 1.763391 0.000000 4.528403 2.760632 3.533513 2.170366 4.564717 4.963351 4.512016 1.108971 4.077796 3.497972 3.884909 2.184945 3.489567 2.719371 2.935265 3.813415 4.112603 4.779342 4.905727 4.111752 2.423755 5.532632 5.394015 5.904686 5.505878 4.693572 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13245 0.85919 0.97537 0.83540 1.22878 1.10243 1.07510 0.34168 0.24092 0.34598 1.15955 0.83058 0.84179 0.80149 0.91259 1.02185 1.03058 0.05688 0.17768 0.18917 1.17431 0.81405 0.71780 0.58316 0.87493 0.85500 0.89369 0.04407 -0.04985 0.14374 1.17437 0.81398 0.72357 0.59083 0.83527 0.87361 0.87379 0.03961 0.16608 0.06346 1.17433 0.81407 0.71994 0.58483 0.85379 0.88008 0.87821 0.04368 0.07933 0.10237 1.17428 0.81416 0.72181 0.63314 0.91787 0.85816 0.89082 0.23424 0.07173 0.17518 1.17427 0.81419 0.72104 0.62912 0.90433 0.89914 0.86664 0.21681 0.20196 0.07432 1.17426 0.81407 0.72066 0.66486 0.88149 0.90357 0.88801 0.14511 0.14905 0.16005 1.17434 0.81415 0.73194 0.61595 0.92126 0.88016 0.82393 0.24334 0.14256 0.12604 1.17432 0.81416 0.72948 0.62192 0.86558 0.87072 0.89287 0.18096 0.17580 0.15376 1.17421 0.81405 0.72090 0.68227 0.88700 0.89962 0.91559 0.14480 0.13469 0.22644 1.17424 0.81392 0.71759 0.67482 0.88488 0.88020 0.89741 0.08187 0.02809 0.15078 1.17460 0.81366 0.79232 0.36564 0.88577 0.85041 0.73604 0.08180 0.09349 0.15183 1.17437 0.81387 0.75737 0.37385 0.85901 0.81316 0.92425 -0.01402 0.08532 -0.27469 1.17435 0.81402 0.75171 0.53771 0.87020 0.82337 0.94026 0.11835 0.17861 0.22514 1.17433 0.81396 0.75223 0.53699 0.88125 0.83227 0.92440 0.15843 0.18175 0.09540 1.17439 0.81410 0.75568 0.51566 0.87561 0.81687 0.92892 0.15412 0.19636 -0.00113 1.17438 0.81408 0.75466 0.52134 0.86537 0.81273 0.94501 0.06131 0.16007 0.15719 1.17438 0.81414 0.75477 0.52506 0.87915 0.82229 0.92206 0.15988 0.19806 -0.00356 0.51722 0.26064 0.51427 0.21593 0.51676 0.26434 0.51723 0.26172 0.51686 0.27018 0.51630 0.26421 0.51842 0.26188 0.51138 0.24251 0.51667 0.28307 0.51692 0.25184 0.51645 0.25023 0.51774 0.25652 0.51614 0.25680 0.50629 0.25947 0.50769 0.24800 0.50369 0.25341 0.52053 0.23814 0.52176 0.24733 0.51958 0.25140 0.51961 0.25157 0.51959 0.24747 2.3293 1.9527 -0.3742 3.0625 -106.0138 -127.1498 -106.4497 -10.8520 -1.9307 -4.2823 7.1906 -13.9453 6.7547 -10.8520 -1.9307 -4.2823 -22.9305 34.1110 -7.0310 7.7292 34.8554 -0.9397 -28.3116 -7.6143 -5.3388 -3.2311 -4420.7110 -1483.0249 -819.4663 -107.3665 5.8327 -66.3834 8.8606 -0.8109 22.3269 -972.7004 -862.6003 -359.5953 2.6839 -17.7122 -23.9347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,6,7,9,10,8,11,14,5,3,12,4,13,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,17.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s4;s2s6;s2s7;s3;s8;s1s11s12;s12;s14;s14;s15;s16;s17s18;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578506 0.000000 3.683799 2.543776 0.000000 4.287631 1.501647 1.582320 0.000000 4.991116 2.604088 1.560767 2.531903 0.000000 6.200496 2.534544 2.526086 2.858707 1.555196 0.000000 5.471550 2.536352 2.562918 3.029765 1.553628 2.514658 0.000000 3.683484 2.529662 2.601068 1.544775 3.790934 4.373973 3.951660 0.000000 6.522617 1.498385 2.998790 2.424899 2.530526 1.574801 2.864598 3.809645 0.000000 5.662231 1.498378 2.904073 2.480719 2.523809 2.981678 1.571065 3.154761 2.427660 0.000000 2.438701 3.612702 1.546969 2.603398 2.597193 3.934754 3.084620 2.786180 4.395600 3.526770 0.000000 2.455056 3.898979 2.943173 2.565381 4.434197 5.207470 4.878411 1.551557 4.988049 4.452494 2.611727 0.000000 1.260944 4.325840 2.563976 3.030500 3.958785 5.086295 4.447915 2.523869 5.290997 4.508385 1.526251 1.545611 0.000000 3.192031 4.593160 3.540530 3.161819 5.072788 5.542132 5.861168 2.614458 5.369801 5.488244 3.595838 1.550982 2.563759 0.000000 4.592752 4.553235 4.145368 3.341564 5.526622 5.618310 6.327581 2.990369 5.171157 5.730403 4.619926 2.586098 3.833484 1.419921 0.000000 3.086601 5.809926 4.279766 4.322729 5.800649 6.354623 6.749933 3.909149 6.451599 6.623830 4.112398 2.584151 2.966870 1.420360 2.436318 0.000000 5.583149 5.719316 5.230556 4.561484 6.549886 6.462256 7.512618 4.393260 6.093600 6.989769 5.783460 3.889865 4.986163 2.465837 1.413329 2.817773 0.000000 4.425956 6.759891 5.333783 5.319356 6.778547 7.107402 7.868175 5.061972 7.208579 7.736421 5.383416 3.887168 4.352930 2.464208 2.815300 1.412557 2.436663 0.000000 5.524148 6.729321 5.750259 5.427010 7.118935 7.161842 8.214594 5.266978 7.057730 7.904345 6.112306 4.408331 5.204007 2.858522 2.451790 2.453217 1.412582 1.413357 0.000000 3.798027 3.309159 1.108518 2.199008 2.171842 2.750747 3.505495 3.216830 3.436412 3.919876 2.154670 3.200577 2.835928 3.311752 3.878253 3.795647 4.731143 4.658984 5.076340 0.000000 4.786741 2.083770 2.190232 1.105526 3.125137 2.999344 3.909396 2.153319 2.497767 3.386153 3.381673 2.895736 3.591548 2.921364 2.713833 4.062506 3.747177 4.811400 4.689843 2.280427 0.000000 5.133405 3.710380 2.194849 3.503079 1.106295 2.196443 2.194958 4.674255 3.504032 3.497498 2.856334 5.063474 4.296940 5.637183 6.227947 6.137573 7.162352 7.079379 7.552053 2.481840 4.020345 0.000000 6.232847 3.218564 2.721780 3.147734 2.194234 1.107067 3.485531 4.672165 2.225712 3.938704 4.191358 5.273565 5.181081 5.303555 5.307205 5.961947 5.949344 6.535374 6.534708 2.481781 2.946859 2.561535 0.000000 7.114837 3.342506 3.494574 3.907045 2.194776 1.106385 2.803110 5.390091 2.224334 3.484592 4.771417 6.264378 6.043925 6.641668 6.714252 7.417952 7.521382 8.151305 8.204121 3.726388 4.083776 2.496125 1.782148 0.000000 6.522714 3.211643 3.513149 3.964819 2.180140 2.690930 1.106722 4.987070 3.141713 2.223310 4.119466 5.968577 5.529537 6.893511 7.278808 7.770311 8.410302 8.835449 9.131280 4.328693 4.729248 2.551168 3.734651 2.520582 0.000000 5.061944 3.357921 2.900353 3.579058 2.209490 3.492549 1.105691 4.175398 3.919255 2.226310 2.833082 4.894741 4.208178 6.044869 6.720729 6.830109 7.960431 8.049740 8.561712 3.876262 4.569283 2.505246 4.359622 3.773859 1.772789 0.000000 4.571853 2.820659 3.541847 2.176791 4.632114 4.941610 4.733580 1.103871 4.068864 3.663318 3.886171 2.208485 3.498191 2.886451 2.791683 4.290824 4.145607 5.272056 5.223662 4.053613 2.412251 5.593006 5.209431 5.947659 5.689744 5.069397 0.000000 3.782915 2.723971 2.983139 2.191100 3.925547 4.721691 3.673248 1.106784 4.165100 2.806934 2.812718 2.165724 2.725568 3.537236 4.050176 4.726171 5.461782 5.978950 6.294765 3.836446 3.070433 4.785291 5.224739 5.625796 4.705335 3.694426 1.760935 0.000000 7.453174 2.113721 3.954210 3.378998 3.212289 2.226193 3.126427 4.622893 1.105271 2.598513 5.249299 5.924421 6.221612 6.402322 6.157720 7.527138 7.080553 8.295724 8.103171 4.479463 3.537285 4.113318 3.015789 2.374954 3.072056 4.210010 4.790357 4.806372 0.000000 6.867121 2.122260 3.494728 2.701916 3.350450 2.226427 3.917915 4.022337 1.105109 3.381427 4.965939 5.115943 5.639373 5.200453 4.734618 6.279964 5.474919 6.851933 6.503317 3.665515 2.302557 4.264424 2.376155 2.906696 4.233934 4.938860 4.072565 4.604264 1.782145 0.000000 5.207801 2.124568 3.201056 2.700747 3.216329 3.946601 2.222811 2.792678 3.386394 1.104134 3.378026 4.048730 4.131103 5.299761 5.672751 6.451045 7.024408 7.664546 7.921861 4.282996 3.726777 4.114613 4.819049 4.529674 3.012533 2.380428 3.316367 2.099053 3.625289 4.218853 0.000000 6.744126 2.114189 3.948745 3.416567 3.340876 3.470020 2.222744 4.062293 2.699194 1.104856 4.619761 5.457681 5.597370 6.465017 6.569171 7.653769 7.796059 8.726918 8.797936 4.913071 4.184933 4.256916 4.503134 3.712067 2.374549 2.900293 4.371881 3.668889 2.395011 3.642470 1.773018 0.000000 2.934965 3.551602 2.192715 2.904627 2.819217 4.238727 2.697250 2.879513 4.527635 3.053663 1.110837 3.041616 2.125786 4.317627 5.282679 4.982449 6.555324 6.313172 7.004398 3.083361 3.893873 3.172198 4.744297 4.963871 3.736826 2.176678 3.946926 2.472774 5.210029 5.255262 2.675597 4.084245 0.000000 2.575412 4.520370 2.213544 3.573857 2.899599 4.315744 3.514833 3.878059 5.090512 4.321643 1.105176 3.509765 2.150219 4.302762 5.412469 4.506075 6.446474 5.703044 6.577194 2.494677 4.246934 2.718523 4.477861 5.014443 4.404180 3.109297 4.973289 3.891794 5.921586 5.689358 4.258065 5.372119 1.773269 0.000000 2.606910 4.695754 3.972470 3.514432 5.410259 6.239858 5.664053 2.180914 5.915405 5.120127 3.397735 1.110186 2.129150 2.145131 3.102058 2.976482 4.335741 4.246776 4.807400 4.291982 3.878097 6.034680 6.362990 7.279342 6.763545 5.557243 2.538612 2.454783 6.783645 6.049925 4.515739 6.065300 3.605118 4.239848 0.000000 5.117376 3.939206 4.164329 2.994985 5.400234 5.363393 6.015224 2.623714 4.630201 5.187246 4.789935 2.797453 4.188118 2.187322 1.094969 3.436750 2.163916 3.909940 3.433396 4.118504 2.374829 6.248216 5.200662 6.433791 6.922487 6.497748 2.094150 3.654332 5.516458 4.161817 5.139695 5.908286 5.278371 5.714549 3.277430 0.000000 2.335087 6.218040 4.391486 4.723649 5.883275 6.665908 6.775829 4.254819 6.922864 6.817222 3.864448 2.780003 2.632898 2.178955 3.431094 1.094546 3.912104 2.172570 3.440351 3.972565 4.679773 6.079422 6.338631 7.685778 7.809387 6.687208 4.821432 4.880483 7.986855 6.902939 6.565692 7.892668 4.715120 4.063711 3.047378 4.348112 0.000000 6.621069 6.043114 5.927847 5.086063 7.125064 6.824790 8.055734 5.007008 6.295354 7.415413 6.642984 4.758752 5.945639 3.452654 2.173981 3.913813 1.096115 3.433624 2.179454 5.457162 4.164023 7.803124 6.296468 7.839530 8.887501 8.607306 4.571824 6.076760 7.199165 5.527471 7.517920 8.112343 7.365472 7.354788 5.183464 2.479393 5.008103 0.000000 4.816197 7.725334 6.090181 6.263109 7.497200 7.886170 8.640431 6.029288 8.129087 8.637416 6.014414 4.755589 4.981430 3.451044 3.911239 2.172607 3.432966 1.095996 2.179373 5.345668 5.795075 7.667391 7.258968 8.891919 9.595441 8.754917 6.310681 6.891169 9.227675 7.798797 8.561449 9.656436 6.978972 6.164173 5.051315 5.005881 2.492347 4.344540 0.000000 6.529977 7.673489 6.727701 6.421738 8.035275 7.968816 9.192516 6.331391 7.885235 8.899954 7.145174 5.503955 6.266947 3.954258 3.446080 3.447433 2.182271 2.183696 1.095737 5.980733 5.610936 8.428355 7.253368 8.973266 10.072184 9.577074 6.235831 7.372178 8.913033 7.243137 8.965164 9.766221 8.065434 7.554630 5.877201 4.336555 4.345811 2.516752 2.517540 0.000000 0.6875792 0.2663772 0.2285201 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= 228 228 228 229 230 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11300 LenP2D= 37282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.32D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.947054008281 -789.009927606790 -0.062873598508 -789.221165251305 -0.211237644515 -789.243488868934 -0.022323617629 -789.285816440936 -0.042327572002 -789.286717589630 -0.000901148694 -789.286771477390 -0.000053887760 -789.286808732669 -0.000037255279 -789.286651774688 0.000156957981 -789.286652003533 -0.000000228845 -789.286652338509 -0.000000334976 -789.286652631615 -0.000000293106 -789.286652679252 -0.000000047637 -789.286652681229 -0.000000001977 -789.286652681403 -0.000000000175 -789.286652681427 -0.000000000024 -789.286652681434 -0.000000000006 -789.286652681 17 7.858233628985e+02 -4.805782747926e+03 1.745380156597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.16400697e-01 7.68266513e-01 -1.47227477e-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 8 7 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 -0.042865966 -0.062436669 -0.014109201 0.000883984 0.002691639 -0.002962910 0.001244801 -0.000811258 -0.009048241 -0.003443303 0.013319506 0.004081672 0.000228449 0.001371702 -0.004755607 0.005424142 -0.002539096 -0.009050350 0.005454627 -0.007368993 -0.002448575 0.002133049 0.006021905 0.006377096 -0.002607667 0.009006486 0.008895283 -0.003164375 0.006893767 0.009305861 0.008465067 -0.004630316 -0.004908481 -0.000077707 -0.005229196 0.014394435 0.034457937 0.043721775 0.013673776 0.001638548 -0.005523027 0.004415094 0.000429069 0.000356024 0.002817493 0.001972710 -0.000888188 -0.003968670 -0.006644351 0.005726741 0.006494897 0.000096598 0.000405873 -0.010483853 -0.007244519 0.005192786 -0.004363493 0.004106212 -0.001794664 0.002919132 0.007214917 -0.004147681 0.006324673 -0.001269357 0.001272197 0.001534970 -0.002444608 -0.001275260 -0.002338770 0.002917911 -0.001041816 -0.000082914 0.001717558 -0.000006848 -0.002472768 0.001491354 -0.001866588 0.000179544 0.000965745 -0.000945701 -0.002282854 -0.001324522 -0.001682687 -0.001767965 -0.001581238 -0.001609664 0.001389200 -0.000256125 -0.001841558 0.002225025 0.002524233 0.003359117 -0.002271484 -0.002887292 0.000318269 -0.001019739 -0.003050665 0.001580759 0.000683123 -0.002711584 0.000007766 0.002489542 0.003064439 0.003557085 -0.008510209 0.000913385 -0.001209701 0.005699529 0.002330981 -0.003168607 -0.002581904 -0.003374571 0.002247090 0.002654511 -0.000571697 0.000275246 -0.004778200 -0.004156170 0.002691785 -0.002348668 0.062436669 0.009751423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.296645537658 -789.296708411916 -0.000062874257 -789.296708463166 -0.000000051250 -789.296839876776 -0.000131413611 -789.296839763563 0.000000113214 -789.296840370993 -0.000000607431 -789.296840601619 -0.000000230626 -789.296840659507 -0.000000057888 -789.296840660184 -0.000000000678 -789.296840660303 -0.000000000118 -789.296840660318 -0.000000000015 -789.296840660314 0.000000000004 -789.296840660 12 7.851629310824e+02 -4.777764090459e+03 1.731791349463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755742 -13.988261 -9.989521 -9.925679 -9.921460 -9.920485 -9.918192 -9.917131 -9.907696 -9.907135 -9.906560 -9.905050 -9.904977 -9.904877 -9.904546 -9.901227 -9.898850 -9.895000 -9.894316 -0.951835 -0.852455 -0.780911 -0.750722 -0.727891 -0.694581 -0.678223 -0.673400 -0.659279 -0.650431 -0.588247 -0.563253 -0.548613 -0.545386 -0.536146 -0.528803 -0.478679 -0.466479 -0.453572 -0.447438 -0.434971 -0.431739 -0.410796 -0.406972 -0.397426 -0.393565 -0.379393 -0.375138 -0.367358 -0.360947 -0.355837 -0.349543 -0.345289 -0.334238 -0.331645 -0.329626 -0.323455 -0.315471 -0.310758 -0.304450 -0.299829 -0.295980 -0.286592 -0.282457 -0.264125 -0.259509 -0.224902 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85913 0.97534 0.87053 1.22433 1.06548 1.07869 0.37378 0.26108 0.36922 1.15953 0.83060 0.84094 0.79005 0.90718 0.96100 1.10513 0.04158 0.10550 0.27760 1.17433 0.81406 0.71782 0.59286 0.87784 0.84498 0.88962 0.06091 -0.02349 0.13776 1.17437 0.81398 0.72380 0.59814 0.82942 0.89702 0.85624 0.01791 0.16977 0.06022 1.17435 0.81409 0.72040 0.58203 0.84960 0.86617 0.88964 0.03695 0.04131 0.15350 1.17431 0.81417 0.72144 0.64274 0.91884 0.85662 0.87443 0.23668 0.08867 0.15259 1.17430 0.81420 0.72004 0.64179 0.89357 0.90725 0.85442 0.18352 0.22630 0.07172 1.17426 0.81411 0.71855 0.68683 0.87695 0.90228 0.89180 0.16886 0.15310 0.15641 1.17436 0.81414 0.73256 0.61946 0.92746 0.86084 0.83031 0.26224 0.12912 0.12433 1.17434 0.81415 0.73044 0.62719 0.86055 0.87118 0.89156 0.17106 0.19591 0.15258 1.17424 0.81406 0.72167 0.68574 0.87505 0.89559 0.92009 0.13786 0.13126 0.24186 1.17428 0.81398 0.71893 0.65636 0.87511 0.88228 0.88590 0.08239 0.06109 0.12069 1.17472 0.81373 0.79430 0.38475 0.87408 0.82424 0.72183 0.05969 0.06711 0.12658 1.17442 0.81393 0.75335 0.42743 0.83651 0.89684 0.83559 0.03642 -0.17839 0.00188 1.17437 0.81403 0.74956 0.56022 0.86558 0.90295 0.85048 0.14316 0.10894 0.22744 1.17437 0.81401 0.75046 0.57646 0.84663 0.94223 0.82989 0.09493 0.21960 0.15601 1.17441 0.81411 0.75392 0.53153 0.84870 0.92210 0.83420 0.08237 0.17088 0.12073 1.17442 0.81411 0.75464 0.53131 0.85570 0.90525 0.84238 0.14727 0.00255 0.20470 1.17442 0.81416 0.75479 0.53784 0.86124 0.90547 0.83741 0.17900 0.03555 0.14632 0.51793 0.24387 0.52221 0.20445 0.51814 0.26565 0.51529 0.26704 0.51481 0.27456 0.51513 0.27270 0.51649 0.25749 0.51420 0.25632 0.51573 0.27017 0.51821 0.24618 0.51758 0.25267 0.51957 0.25183 0.51726 0.25810 0.50686 0.25768 0.50820 0.24447 0.50719 0.23516 0.51866 0.24043 0.51272 0.20768 0.51646 0.25735 0.51613 0.25689 0.51595 0.25502 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 O N 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 -0.210117 -0.019106 -0.086686 -0.140873 -0.128019 -0.480487 -0.487102 -0.543166 -0.474812 -0.488972 -0.597417 -0.271013 0.158973 0.402026 -0.396737 -0.404596 -0.252951 -0.232334 -0.246187 0.238202 0.273345 0.216211 0.217673 0.210622 0.212171 0.226017 0.229476 0.214099 0.235604 0.229748 0.228598 0.224643 0.235460 0.247333 0.257651 0.240916 0.279597 0.226197 0.226983 0.229030 0.00000 8.53445937e-01 8.71203198e-01 -1.64212999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1692 2.2144 -0.4174 3.1278 -106.1207 -122.0339 -112.8687 -7.1257 1.1680 -3.3744 7.5537 -8.3594 0.8057 -7.1257 1.1680 -3.3744 -20.8578 59.0973 -3.4510 -5.0071 17.0137 -24.7338 -20.7095 -12.7393 2.2970 -5.9360 -4512.5524 -1654.7343 -777.4027 -95.2758 -44.8310 -174.6386 -26.6748 -199.2755 -17.1755 -977.0328 -873.5563 -378.2107 -7.9306 -71.2035 -34.6423 0 -789.2968407 3.076E-9 1.416E-5 5.616004,-6.2150287,0.5990247,-5.2977563,0.8683952,-2.5087945 C01 [X(C17H21N1O1)] 0.8534459 0.8712032 -0.164213 @ -0.000032080 -0.000008348 0.000009227 0.000002654 0.000001145 -0.000019730 0.000007629 0.000002788 0.000010049 -0.000017991 0.000007486 -0.000011059 -0.000013909 -0.000013771 0.000010019 -0.000004251 0.000009850 -0.000020468 0.000005489 -0.000015975 0.000001112 0.000005921 0.000002875 -0.000007845 0.000016432 0.000014542 -0.000029006 0.000012676 -0.000001059 0.000012703 -0.000007454 -0.000002716 -0.000004228 -0.000017062 0.000023776 0.000027936 0.000027842 0.000019897 0.000032575 -0.000005163 -0.000052157 -0.000033609 0.000000622 0.000025093 -0.000008128 0.000029578 0.000002259 0.000041192 0.000015625 0.000007927 0.000003498 -0.000014853 0.000015296 0.000003227 -0.000009776 -0.000017650 -0.000014182 -0.000003508 -0.000010754 0.000009382 -0.000013624 -0.000001495 -0.000019876 -0.000004743 -0.000020286 0.000004396 -0.000001671 -0.000009174 -0.000011057 -0.000000183 -0.000014782 -0.000008490 -0.000002038 -0.000003594 0.000003925 0.000003590 -0.000001926 0.000010911 0.000001680 0.000014341 0.000006044 -0.000001597 0.000012200 0.000005418 0.000002006 -0.000004199 -0.000023338 0.000004730 -0.000005176 -0.000020016 0.000000483 0.000009854 -0.000002363 0.000013211 0.000002229 -0.000001721 -0.000004237 -0.000001676 0.000022067 -0.000005926 -0.000003091 0.000023941 -0.000004069 0.000015202 0.000010196 0.000010609 0.000008016 -0.000012934 -0.000002334 0.000001813 0.000012676 0.000000931 0.000005981 -0.000015689 0.000000016 -0.000012841 0.000009773 0.000004745 -0.000001897 -0.000006528 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,6,7,9,10,8,11,14,5,3,12,4,13,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,17.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s4;s2s6;s2s7;s3;s8;s1s11s12;s12;s14;s14;s15;s16;s17s18;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000194105 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,15,16,6,7,9,10,8,11,14,5,3,12,4,13,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,17.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s4;s2s6;s2s7;s3;s8;s1s11s12;s12;s14;s14;s15;s16;s17s18;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15754.inp" -scrdir="/scratch/" chk=000194105-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 000194105 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 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000695 0.000145 0.071637 0.027309 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.668561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.5129658940 232 540 232 69 69 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 40 40 40 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,6,7,9,10,8,11,14,5,3,12,4,13,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,17.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s4;s2s6;s2s7;s3;s8;s1s11s12;s12;s14;s14;s15;s16;s17s18;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.578506 0.000000 3.683799 2.543775 0.000000 4.287630 1.501648 1.582320 0.000000 4.991116 2.604088 1.560767 2.531903 0.000000 6.200495 2.534544 2.526086 2.858707 1.555196 0.000000 5.471550 2.536352 2.562917 3.029765 1.553628 2.514657 0.000000 3.683484 2.529662 2.601067 1.544775 3.790934 4.373972 3.951660 0.000000 6.522617 1.498385 2.998790 2.424899 2.530526 1.574802 2.864597 3.809646 0.000000 5.662231 1.498378 2.904073 2.480720 2.523809 2.981678 1.571066 3.154761 2.427660 0.000000 2.438701 3.612701 1.546969 2.603398 2.597193 3.934753 3.084619 2.786180 4.395601 3.526770 0.000000 2.455056 3.898979 2.943172 2.565381 4.434197 5.207469 4.878410 1.551556 4.988049 4.452494 2.611727 0.000000 1.260944 4.325840 2.563976 3.030500 3.958785 5.086294 4.447914 2.523868 5.290997 4.508385 1.526251 1.545611 0.000000 3.192031 4.593160 3.540529 3.161819 5.072787 5.542131 5.861167 2.614458 5.369802 5.488244 3.595838 1.550982 2.563759 0.000000 4.592752 4.553235 4.145368 3.341564 5.526622 5.618309 6.327580 2.990369 5.171157 5.730403 4.619926 2.586098 3.833484 1.419922 0.000000 3.086601 5.809927 4.279766 4.322729 5.800650 6.354623 6.749933 3.909149 6.451600 6.623831 4.112399 2.584151 2.966870 1.420360 2.436319 0.000000 5.583150 5.719316 5.230556 4.561484 6.549886 6.462257 7.512618 4.393260 6.093600 6.989769 5.783460 3.889866 4.986163 2.465838 1.413329 2.817774 0.000000 4.425957 6.759891 5.333782 5.319355 6.778546 7.107401 7.868174 5.061971 7.208579 7.736422 5.383416 3.887168 4.352930 2.464208 2.815300 1.412557 2.436663 0.000000 5.524148 6.729321 5.750258 5.427009 7.118935 7.161842 8.214593 5.266977 7.057730 7.904346 6.112306 4.408331 5.204007 2.858522 2.451790 2.453217 1.412582 1.413357 0.000000 3.798027 3.309160 1.108519 2.199008 2.171842 2.750747 3.505494 3.216830 3.436413 3.919877 2.154670 3.200577 2.835928 3.311752 3.878253 3.795647 4.731143 4.658983 5.076340 0.000000 4.786741 2.083770 2.190232 1.105526 3.125137 2.999344 3.909395 2.153319 2.497768 3.386154 3.381673 2.895736 3.591548 2.921364 2.713832 4.062507 3.747177 4.811400 4.689843 2.280427 0.000000 5.133405 3.710380 2.194850 3.503079 1.106295 2.196442 2.194957 4.674256 3.504032 3.497499 2.856334 5.063475 4.296940 5.637182 6.227947 6.137573 7.162352 7.079378 7.552053 2.481840 4.020345 0.000000 6.232847 3.218564 2.721780 3.147734 2.194233 1.107068 3.485530 4.672165 2.225713 3.938705 4.191357 5.273565 5.181081 5.303554 5.307205 5.961948 5.949345 6.535373 6.534708 2.481781 2.946860 2.561535 0.000000 7.114837 3.342505 3.494574 3.907045 2.194775 1.106385 2.803110 5.390090 2.224334 3.484592 4.771417 6.264378 6.043925 6.641668 6.714252 7.417952 7.521383 8.151305 8.204121 3.726389 4.083776 2.496125 1.782148 0.000000 6.522714 3.211643 3.513149 3.964819 2.180140 2.690930 1.106722 4.987069 3.141713 2.223310 4.119466 5.968577 5.529537 6.893510 7.278808 7.770311 8.410302 8.835449 9.131280 4.328693 4.729248 2.551168 3.734651 2.520581 0.000000 5.061943 3.357921 2.900352 3.579059 2.209490 3.492548 1.105691 4.175398 3.919255 2.226310 2.833082 4.894741 4.208177 6.044868 6.720729 6.830109 7.960432 8.049740 8.561711 3.876262 4.569283 2.505245 4.359622 3.773858 1.772789 0.000000 4.571853 2.820659 3.541846 2.176791 4.632114 4.941610 4.733579 1.103871 4.068864 3.663318 3.886171 2.208484 3.498191 2.886451 2.791683 4.290824 4.145607 5.272056 5.223662 4.053613 2.412251 5.593006 5.209431 5.947659 5.689744 5.069397 0.000000 3.782915 2.723970 2.983139 2.191100 3.925547 4.721691 3.673248 1.106785 4.165100 2.806934 2.812718 2.165725 2.725568 3.537236 4.050177 4.726171 5.461783 5.978950 6.294765 3.836447 3.070433 4.785291 5.224738 5.625796 4.705335 3.694426 1.760935 0.000000 7.453174 2.113721 3.954209 3.378999 3.212289 2.226193 3.126427 4.622893 1.105270 2.598514 5.249298 5.924421 6.221612 6.402322 6.157720 7.527138 7.080553 8.295723 8.103171 4.479463 3.537286 4.113318 3.015789 2.374954 3.072056 4.210011 4.790357 4.806372 0.000000 6.867121 2.122260 3.494727 2.701916 3.350449 2.226427 3.917914 4.022338 1.105109 3.381427 4.965939 5.115943 5.639373 5.200454 4.734618 6.279965 5.474920 6.851933 6.503318 3.665515 2.302558 4.264424 2.376155 2.906695 4.233934 4.938859 4.072565 4.604264 1.782144 0.000000 5.207800 2.124567 3.201055 2.700747 3.216328 3.946601 2.222811 2.792678 3.386393 1.104134 3.378025 4.048729 4.131103 5.299760 5.672751 6.451045 7.024407 7.664545 7.921860 4.282996 3.726776 4.114613 4.819048 4.529673 3.012532 2.380428 3.316367 2.099052 3.625289 4.218853 0.000000 6.744126 2.114189 3.948745 3.416567 3.340876 3.470019 2.222744 4.062293 2.699193 1.104855 4.619761 5.457681 5.597370 6.465016 6.569171 7.653770 7.796059 8.726918 8.797936 4.913071 4.184933 4.256916 4.503134 3.712066 2.374548 2.900293 4.371881 3.668889 2.395011 3.642470 1.773019 0.000000 2.934964 3.551602 2.192714 2.904627 2.819218 4.238727 2.697250 2.879513 4.527636 3.053664 1.110836 3.041615 2.125785 4.317626 5.282679 4.982449 6.555324 6.313171 7.004397 3.083361 3.893873 3.172198 4.744297 4.963871 3.736826 2.176679 3.946926 2.472775 5.210029 5.255263 2.675597 4.084245 0.000000 2.575411 4.520370 2.213544 3.573857 2.899599 4.315744 3.514833 3.878058 5.090512 4.321643 1.105176 3.509765 2.150218 4.302761 5.412469 4.506075 6.446475 5.703044 6.577194 2.494677 4.246934 2.718523 4.477861 5.014443 4.404180 3.109297 4.973288 3.891794 5.921586 5.689358 4.258065 5.372119 1.773268 0.000000 2.606910 4.695754 3.972469 3.514432 5.410259 6.239858 5.664052 2.180914 5.915405 5.120127 3.397735 1.110186 2.129150 2.145131 3.102058 2.976482 4.335742 4.246777 4.807400 4.291982 3.878097 6.034680 6.362990 7.279342 6.763544 5.557242 2.538613 2.454783 6.783645 6.049926 4.515738 6.065300 3.605117 4.239848 0.000000 5.117377 3.939206 4.164329 2.994985 5.400234 5.363393 6.015224 2.623714 4.630201 5.187246 4.789936 2.797454 4.188119 2.187323 1.094970 3.436751 2.163916 3.909941 3.433397 4.118504 2.374829 6.248216 5.200662 6.433791 6.922487 6.497748 2.094150 3.654332 5.516458 4.161817 5.139694 5.908286 5.278371 5.714549 3.277431 0.000000 2.335087 6.218040 4.391486 4.723649 5.883275 6.665908 6.775828 4.254818 6.922864 6.817223 3.864448 2.780003 2.632898 2.178955 3.431094 1.094546 3.912105 2.172570 3.440351 3.972565 4.679773 6.079422 6.338631 7.685779 7.809387 6.687208 4.821432 4.880484 7.986855 6.902939 6.565691 7.892668 4.715119 4.063711 3.047377 4.348112 0.000000 6.621069 6.043114 5.927847 5.086062 7.125064 6.824789 8.055733 5.007008 6.295354 7.415412 6.642984 4.758752 5.945640 3.452654 2.173981 3.913814 1.096115 3.433624 2.179454 5.457162 4.164023 7.803124 6.296467 7.839530 8.887501 8.607305 4.571823 6.076759 7.199164 5.527471 7.517919 8.112343 7.365471 7.354788 5.183464 2.479393 5.008104 0.000000 4.816198 7.725334 6.090181 6.263108 7.497200 7.886170 8.640430 6.029288 8.129087 8.637417 6.014414 4.755590 4.981430 3.451044 3.911239 2.172606 3.432967 1.095996 2.179373 5.345668 5.795075 7.667391 7.258967 8.891919 9.595441 8.754917 6.310680 6.891170 9.227675 7.798797 8.561448 9.656436 6.978972 6.164173 5.051315 5.005882 2.492348 4.344540 0.000000 6.529977 7.673489 6.727701 6.421737 8.035275 7.968816 9.192515 6.331391 7.885236 8.899954 7.145175 5.503955 6.266948 3.954259 3.446080 3.447433 2.182271 2.183696 1.095737 5.980733 5.610936 8.428355 7.253368 8.973266 10.072184 9.577074 6.235831 7.372178 8.913033 7.243137 8.965164 9.766221 8.065434 7.554631 5.877201 4.336555 4.345811 2.516752 2.517541 0.000000 C17H21NO 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,6,7,9,10,8,11,14,5,3,12,4,13,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,17.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s4;s2s6;s2s7;s3;s8;s1s11s12;s12;s14;s14;s15;s16;s17s18;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6875792 0.2663772 0.2285201 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= 12246 NPrTT= 61887 LenC2= 11300 LenP2D= 37282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.32D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.972246371518 -789.085512092889 -0.113265721371 -789.198465782724 -0.112953689835 -788.348502176304 0.849963606420 -789.199444319242 -0.850942142938 -789.296490350101 -0.097046030859 -789.296785397400 -0.000295047299 -789.296979776377 -0.000194378977 -789.296988678528 -0.000008902151 -789.296809561474 0.000179117053 -789.296809959864 -0.000000398390 -789.296810109367 -0.000000149503 -789.296810540043 -0.000000430676 -789.296810596528 -0.000000056485 -789.296810601187 -0.000000004659 -789.296810601591 -0.000000000404 -789.296810601582 0.000000000009 -789.296810601602 -0.000000000020 -789.296810602 18 7.851631225484e+02 -4.777764248704e+03 1.731791349660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.71D+02 7.14D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 5.84D+01 1.63D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.59D-01 5.62D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.84D-05 6.18D-04. 64 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.48D-08 9.56D-06. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.34D-12 7.88D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 9.44D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 550 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.000 -7.021 179.225 -17.146 -4.601 140.635 318.948 -8.861 347.286 -52.184 -20.419 256.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3949.700S 2017-10-21T14:29:43.000+02:00 -18.75573 -13.98827 -9.98950 -9.92568 -9.92147 -9.92047 -9.91818 -9.91714 -9.90770 -9.90713 -9.90656 -9.90505 -9.90499 -9.90488 -9.90455 -9.90122 -9.89886 -9.89499 -9.89432 -0.95183 -0.85246 -0.78091 -0.75071 -0.72789 -0.69458 -0.67822 -0.67340 -0.65928 -0.65043 -0.58825 -0.56325 -0.54862 -0.54539 -0.53615 -0.52880 -0.47867 -0.46648 -0.45357 -0.44744 -0.43498 -0.43174 -0.41079 -0.40697 -0.39743 -0.39356 -0.37939 -0.37514 -0.36736 -0.36095 -0.35584 -0.34955 -0.34529 -0.33424 -0.33165 -0.32963 -0.32346 -0.31547 -0.31077 -0.30445 -0.29983 -0.29598 -0.28659 -0.28246 -0.26412 -0.25951 -0.22490 -0.22202 -0.19495 -0.16484 -0.06938 -0.03762 -0.03609 0.05431 0.06327 0.08583 0.08899 0.09532 0.09686 0.10408 0.10842 0.11288 0.11543 0.12321 0.12844 0.13308 0.13471 0.14125 0.14505 0.15290 0.15543 0.16349 0.16552 0.16901 0.17305 0.17787 0.18149 0.18836 0.19175 0.19466 0.19881 0.21058 0.21576 0.22011 0.22832 0.23161 0.23437 0.25091 0.25500 0.26286 0.26739 0.27557 0.27821 0.28374 0.28808 0.29683 0.30099 0.30863 0.31090 0.32846 0.33588 0.33858 0.34425 0.35272 0.35422 0.36135 0.36603 0.36972 0.37031 0.37659 0.38928 0.40373 0.40574 0.40949 0.41588 0.41841 0.41973 0.42569 0.42899 0.43594 0.43999 0.44915 0.45158 0.45751 0.47072 0.47841 0.49059 0.50153 0.51339 0.52141 0.52896 0.53886 0.54937 0.56141 0.57784 0.58101 0.59471 0.60254 0.62470 0.63182 0.65219 0.66560 0.67790 0.68875 0.70998 0.73828 0.75514 0.75954 0.79796 0.81643 0.83575 0.84808 0.87029 0.88318 0.90708 0.91525 0.91938 0.93172 0.94565 0.94669 0.96355 0.98061 0.98780 0.99706 1.00921 1.01797 1.03195 1.05657 1.06590 1.08004 1.09108 1.10634 1.12714 1.13947 1.15284 1.16023 1.18941 1.20335 1.20962 1.22910 1.24807 1.25721 1.27414 1.29774 1.32636 1.35001 1.39762 1.44614 1.45577 1.48464 1.50048 1.63308 1.71796 1.79350 22.31963 22.45030 22.51107 22.56213 22.56848 22.57969 22.60509 22.61271 22.64289 22.65694 22.66958 22.68588 22.69172 22.69777 22.70299 22.72543 22.78278 31.59880 41.56326 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 O N 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 -0.210198 -0.019229 -0.086297 -0.140744 -0.128342 -0.480325 -0.486806 -0.543609 -0.474954 -0.488815 -0.597627 -0.270360 0.159114 0.401233 -0.396484 -0.404379 -0.253058 -0.232358 -0.246131 0.238171 0.273300 0.216207 0.217660 0.210597 0.212079 0.225932 0.229552 0.214132 0.235636 0.229770 0.228568 0.224642 0.235478 0.247364 0.257565 0.240895 0.279575 0.226239 0.227007 0.228998 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 O N C C C C C C C C C C C C C C C C C -0.210198 -0.019229 0.151874 0.132557 0.087865 -0.052068 -0.048795 -0.099925 -0.009547 -0.035605 -0.114786 -0.012795 0.159114 0.401233 -0.155589 -0.124804 -0.026819 -0.005351 -0.017133 0.00000 -8.85887014e-01 -8.15092903e-01 -2.54635894e-01 2.05999805e+02 -7.02095106e+00 1.79225453e+02 -1.71458772e+01 -4.60142091e+00 1.40635227e+02 -25.8805 -3.1011 -1.5794 -0.0005 -0.0003 -0.0002 20.5697 32.3341 68.9808 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5930 30.9416 68.9683 99.2181 134.2209 181.5545 211.1108 219.7559 254.0953 279.4988 302.9886 344.1970 382.7670 405.7750 409.6031 421.9471 442.7201 470.4730 498.7418 518.7955 537.3760 581.6972 603.4434 616.9474 638.4085 668.5037 705.8881 722.0990 736.1104 767.7242 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