Gaussian 09 GINC-KIMIK2064 CBGUSER 000208743 EM64L-G09RevD.01 9-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 206.1778999999999 0 1 AuxInfo=1/0/N:15,12,11,17,16,14,13,9,5,7,4,6,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s4;s2;s2;s5;s8s9;s7;s1;s8;s10;s11;s13;s14s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13635.inp" -scrdir="/scratch/" chk=000208743.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 000208743 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 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 3 6 12 3 4 7 8 5 18 6 19 20 9 21 22 23 24 11 25 26 10 13 10 27 28 14 15 29 30 31 32 33 16 34 17 35 36 37 38 17 39 40 1.504 1.5014 1.4924 1.5704 1.5575 1.5511 1.5184 1.5379 1.1172 1.542 1.1002 1.1043 1.5296 1.1061 1.1079 1.1113 1.1046 1.5341 1.1063 1.1109 1.4075 1.4058 1.5031 1.1104 1.1085 1.4045 1.5265 1.1092 1.1092 1.1017 1.1038 1.101 1.3954 1.0893 1.395 1.0883 1.0955 1.096 1.096 1.3984 1.0875 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 3 3 4 4 7 1 1 1 2 2 5 2 2 2 6 6 19 3 3 3 9 9 21 1 1 1 4 4 23 2 2 2 11 11 25 2 2 10 5 5 5 10 10 27 8 8 9 7 7 7 15 15 29 1 1 1 31 31 32 8 8 16 10 10 17 11 11 11 36 36 37 13 13 17 14 14 16 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 12 12 4 7 8 7 8 8 2 5 18 5 18 18 6 19 20 19 20 20 9 21 22 21 22 22 4 23 24 23 24 24 11 25 26 25 26 26 10 13 13 10 27 28 27 28 28 9 14 14 15 29 30 29 30 30 31 32 33 32 33 33 16 34 34 17 35 35 36 37 38 37 38 38 17 39 39 16 40 40 106.0656 111.8154 111.992 103.5239 109.0327 114.3962 109.8477 110.101 109.7442 107.3242 107.5469 110.8658 112.3709 110.1547 108.5605 106.7918 111.753 110.4732 111.5235 110.3775 105.9777 109.8249 109.7267 110.3018 111.0331 110.2705 105.6139 108.789 106.3283 112.3241 110.7631 111.8137 106.6801 113.1504 109.7329 108.9199 109.3686 109.8045 105.5866 122.5015 118.6973 118.8012 111.014 110.4779 109.6134 109.1867 110.8575 105.5559 121.0647 119.9195 119.0158 111.738 109.8573 109.6918 109.8775 109.8516 105.6444 108.7477 114.5182 109.1389 108.4796 107.0163 108.6809 121.0528 119.6053 119.3417 120.6055 119.7558 119.6384 111.7848 111.5944 111.0785 107.439 107.4219 107.2881 119.8626 120.0406 120.0968 119.7505 120.1045 120.1447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 1 1 1 2 2 2 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 2 2 13 13 2 2 10 10 5 5 27 27 28 28 8 8 9 9 7 7 7 29 29 29 30 30 30 8 8 34 34 10 10 35 35 13 13 39 39 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 5 18 2 5 18 4 23 24 4 23 24 31 32 33 31 32 33 1 5 18 1 5 18 1 5 18 6 19 20 6 19 20 6 19 20 11 25 26 11 25 26 11 25 26 10 13 10 13 10 13 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 10 27 28 10 27 28 10 27 28 15 29 30 15 29 30 15 29 30 9 14 9 14 16 34 16 34 8 14 8 14 8 14 17 35 17 35 36 37 38 36 37 38 36 37 38 17 39 17 39 16 40 16 40 14 40 14 40 -27.5244 93.5917 -147.8666 94.8217 -144.0621 -25.5204 18.0095 -101.3222 142.3428 -104.2243 136.444 20.109 64.8139 -56.7003 -178.7684 -176.2956 62.1902 -59.8779 26.0328 -91.9949 146.8253 -90.863 151.1094 29.9296 145.8489 27.8213 -93.3585 -14.6084 -136.8177 105.4511 101.7132 -20.4961 -138.2273 -137.3193 100.4714 -17.2598 -68.5638 168.9862 53.8538 178.6361 56.1861 -58.9462 57.454 -64.996 179.8717 1.7041 -178.3244 117.7707 -62.2578 -121.1998 58.7717 -175.6464 62.0383 -53.9079 -57.7505 179.9343 63.988 64.3385 -57.9767 -173.923 -1.5627 114.9616 -126.1972 120.7907 -122.685 -3.8438 -121.6837 -5.1594 113.6818 57.79 -63.4931 -179.4042 179.3262 58.0431 -57.868 -63.9672 174.7497 58.8386 176.3782 54.1577 -61.5496 -60.9691 176.8104 61.103 54.4548 -67.7657 176.527 -1.0263 178.9435 179.0022 -1.0279 -179.156 0.6791 0.8165 -179.3484 -29.0978 150.9321 92.9404 -87.0297 -151.1821 28.8478 0.5214 -179.6682 -179.5082 0.3022 -60.528 59.8229 179.4985 61.6808 -177.9683 -58.2926 177.4916 -62.1574 57.5182 -0.0827 179.8883 -179.9183 0.0528 0.2231 -179.9832 -179.5875 0.2062 -0.4427 179.7637 179.5863 -0.2073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 55041 LenC2= 10425 LenP2D= 34651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00227 0.00340 0.00384 0.00507 0.00650 0.00725 0.01111 0.01152 0.01341 0.01622 0.02072 0.02085 0.02100 0.02127 0.02131 0.02140 0.02425 0.02795 0.03444 0.03536 0.03600 0.03857 0.04542 0.04576 0.04779 0.04917 0.05096 0.05169 0.05243 0.05499 0.05500 0.05549 0.05883 0.06017 0.06413 0.06812 0.06868 0.07208 0.07285 0.07867 0.07948 0.08066 0.08355 0.08910 0.09002 0.09305 0.09902 0.10728 0.11529 0.12170 0.12787 0.15171 0.15308 0.15880 0.15987 0.15991 0.16000 0.16002 0.16014 0.16037 0.16168 0.16265 0.16371 0.18611 0.19188 0.20998 0.21883 0.21991 0.22578 0.23265 0.24362 0.24835 0.24938 0.26370 0.27626 0.27837 0.28588 0.29347 0.29718 0.30384 0.31033 0.31386 0.31725 0.32408 0.32516 0.32613 0.32660 0.32763 0.32773 0.32810 0.32884 0.33031 0.33085 0.33231 0.33380 0.33491 0.33576 0.33707 0.33825 0.34084 0.34158 0.34479 0.34713 0.34966 0.35021 0.35085 0.35744 0.39895 0.41355 0.44153 0.45759 0.45996 0.47864 RFO step: Lambda=-1.01591040D-07. 1 2 0.00088619 0.00000086 0.00000279 0.00000273 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.82419 2.79278 2.77174 2.98631 2.96531 2.97101 2.90385 2.91802 2.11106 2.90707 2.08726 2.08748 2.91614 2.09268 2.08954 2.09113 2.11719 2.92139 2.09720 2.09695 2.69179 2.68210 2.87528 2.09944 2.08944 2.67786 2.91866 2.09522 2.09167 2.08777 2.11824 2.08929 2.66620 2.07256 2.66723 2.07385 2.09162 2.09116 2.08923 2.67210 2.07104 2.07101 1.91422 2.02446 2.02264 1.79039 1.91980 1.99891 1.89327 1.95880 1.89866 1.84561 1.93833 1.92461 1.99029 1.88877 1.87586 1.81000 1.96136 1.91945 1.96320 1.91548 1.89330 1.92646 1.91168 1.89645 1.93346 1.92031 1.87440 1.78994 1.93027 1.97003 1.96536 1.93624 1.87354 2.03090 1.88479 1.89628 1.88561 1.90023 1.85867 2.13067 2.08071 2.07056 1.91464 1.90683 1.93556 1.92578 1.92103 1.85940 2.08811 2.08636 2.10820 1.95431 1.92174 1.90969 1.90382 1.91229 1.85958 1.92402 1.97937 1.91647 1.88293 1.87635 1.88134 2.12140 2.08281 2.07898 2.11709 2.07554 2.09054 1.94171 1.93676 1.94346 1.87790 1.88121 1.87995 2.08810 2.09581 2.09927 2.08280 2.09898 2.10135 0.21218 2.37981 -1.82585 2.54480 -1.57076 0.50676 -0.57056 -2.67006 1.51385 -2.90410 1.27959 -0.81969 0.94177 -1.17151 3.00588 -3.05905 1.11086 -0.99494 0.22644 -1.90829 2.28855 -1.78526 2.36319 0.27685 2.35343 0.21870 -1.86764 -0.56398 -2.68876 1.48336 1.46687 -0.65792 -2.76897 -2.71804 1.44036 -0.67070 -1.20116 2.95936 0.94999 3.13653 1.01387 -0.99550 1.00123 -1.12144 -3.13081 0.28678 -2.90909 2.31896 -0.87691 -1.86908 1.21823 -2.97266 1.17721 -0.86551 -0.88964 -3.02297 1.21751 1.20397 -0.92935 -2.97206 0.69732 2.77235 -1.41054 2.82088 -1.38728 0.71302 -1.35279 0.72224 2.82254 1.07247 -1.04064 -3.08503 -3.09025 1.07982 -0.96457 -1.02036 -3.13347 1.10533 -3.11034 1.05156 -0.98668 -0.98811 -3.10940 1.13555 1.02374 -1.09754 -3.13578 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2.91874 2.09516 2.09162 2.08775 2.11829 2.08925 2.66616 2.07254 2.66719 2.07382 2.09157 2.09111 2.08920 2.67205 2.07101 2.07099 1.91408 2.02396 2.02241 1.79027 1.91963 1.99894 1.89341 1.95888 1.89870 1.84568 1.93835 1.92467 1.99042 1.88850 1.87586 1.80998 1.96149 1.91937 1.96322 1.91541 1.89331 1.92638 1.91175 1.89666 1.93340 1.92026 1.87431 1.78987 1.93011 1.97008 1.96558 1.93621 1.87352 2.03076 1.88506 1.89641 1.88556 1.90009 1.85863 2.13062 2.08073 2.07060 1.91459 1.90692 1.93549 1.92582 1.92107 1.85935 2.08812 2.08634 2.10822 1.95416 1.92163 1.90977 1.90389 1.91231 1.85967 1.92410 1.97913 1.91666 1.88284 1.87636 1.88139 2.12136 2.08284 2.07899 2.11708 2.07553 2.09056 1.94158 1.93671 1.94350 1.87799 1.88122 1.88000 2.08811 2.09584 2.09924 2.08283 2.09900 2.10131 0.21232 2.38016 -1.82546 2.54399 -1.57136 0.50621 -0.57086 -2.67050 1.51350 -2.90331 1.28023 -0.81896 0.94356 -1.16950 3.00785 -3.05823 1.11189 -0.99394 0.22647 -1.90841 2.28855 -1.78527 2.36304 0.27681 2.35349 0.21861 -1.86762 -0.56422 -2.68908 1.48300 1.46643 -0.65842 -2.76952 -2.71828 1.44005 -0.67105 -1.20210 2.95838 0.94886 3.13574 1.01303 -0.99649 1.00022 -1.12248 -3.13200 0.28672 -2.90898 2.31882 -0.87688 -1.86897 1.21852 -2.97277 1.17718 -0.86559 -0.88957 -3.02281 1.21761 1.20379 -0.92946 -2.97223 0.69766 2.77257 -1.41019 2.82137 -1.38691 0.71351 -1.35232 0.72258 2.82300 1.07249 -1.04070 -3.08504 -3.09023 1.07976 -0.96458 -1.02051 -3.13371 1.10514 -3.11155 1.05043 -0.98790 -0.98912 -3.11032 1.13454 1.02258 -1.09862 -3.13695 -0.09098 3.08478 3.10442 -0.00301 -3.08310 0.05974 0.00626 -3.13409 -0.59257 2.51442 1.50919 -1.66701 -2.72683 0.38016 -0.00595 3.12989 -3.11298 0.02286 -1.04567 1.04457 3.13863 1.08570 -3.10724 -1.01318 3.11532 -1.07763 1.01643 -0.00055 -3.13949 3.13980 0.00086 0.01170 -3.14034 -3.12409 0.00706 -0.00837 -3.13951 3.13056 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.005014 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.359245e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 3 6 12 3 4 7 8 5 18 6 19 20 9 21 22 23 24 11 25 26 10 13 10 27 28 14 15 29 30 31 32 33 16 34 17 35 36 37 38 17 39 40 1.4945 1.4779 1.4667 1.5803 1.5692 1.5722 1.5366 1.5441 1.1171 1.5384 1.1045 1.1046 1.5432 1.1074 1.1057 1.1066 1.1204 1.5459 1.1098 1.1097 1.4244 1.4193 1.5215 1.111 1.1057 1.4171 1.5445 1.1087 1.1069 1.1048 1.1209 1.1056 1.4109 1.0968 1.4114 1.0974 1.1068 1.1066 1.1056 1.414 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 3 4 4 7 1 1 1 2 2 5 2 2 2 6 6 19 3 3 3 9 9 21 1 1 1 4 4 23 2 2 2 11 11 25 2 2 10 5 5 5 10 10 27 8 8 9 7 7 7 15 15 29 1 1 1 31 31 32 8 8 16 10 10 17 11 11 11 36 36 37 13 13 17 14 14 16 1 1 1 2 2 2 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 6 12 12 4 7 8 7 8 8 2 5 18 5 18 18 6 19 20 19 20 20 9 21 22 21 22 22 4 23 24 23 24 24 11 25 26 25 26 26 10 13 13 10 27 28 27 28 28 9 14 14 15 29 30 29 30 30 31 32 33 32 33 33 16 34 34 17 35 35 36 37 38 37 38 38 17 39 39 16 40 40 109.6765 115.9929 115.8889 102.5816 109.9966 114.5292 108.4762 112.2312 108.7851 105.7458 111.0584 110.2722 114.0355 108.2185 107.4788 103.7053 112.3779 109.9762 112.4831 109.749 108.4783 110.3782 109.5313 108.6588 110.7789 110.0257 107.395 102.556 110.5963 112.8743 112.6066 110.9383 107.3457 116.3622 107.9907 108.6488 108.0376 108.8754 106.4941 122.0784 119.2159 118.6346 109.7005 109.2535 110.8997 110.3392 110.0671 106.5357 119.6401 119.5395 120.7909 111.9734 110.1076 109.4172 109.0808 109.566 106.5458 110.2381 113.4094 109.8059 107.8838 107.5067 107.793 121.5471 119.3361 119.1168 121.3004 118.9199 119.7789 111.2515 110.968 111.3523 107.5959 107.7857 107.713 119.6392 120.0813 120.2794 119.3359 120.2627 120.3987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 1 1 1 2 2 2 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 2 2 13 13 2 2 10 10 5 5 27 27 28 28 8 8 9 9 7 7 7 29 29 29 30 30 30 8 8 34 34 10 10 35 35 13 13 39 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 5 18 2 5 18 4 23 24 4 23 24 31 32 33 31 32 33 1 5 18 1 5 18 1 5 18 6 19 20 6 19 20 6 19 20 11 25 26 11 25 26 11 25 26 10 13 10 13 10 13 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 10 27 28 10 27 28 10 27 28 15 29 30 15 29 30 15 29 30 9 14 9 14 16 34 16 34 8 14 8 14 8 14 17 35 17 35 36 37 38 36 37 38 36 37 38 17 39 17 39 16 40 16 40 14 40 14 12.157 136.3531 -104.6137 145.8061 -89.9978 29.0353 -32.6908 -152.9829 86.7373 -166.3928 73.315 -46.9647 53.9592 -67.1229 172.224 -175.2705 63.6474 -57.0058 12.974 -109.3368 131.1245 -102.288 135.4011 15.8625 134.8417 12.5309 -107.0078 -32.3137 -154.0548 84.9905 84.0453 -37.6958 -158.6504 -155.7325 82.5265 -38.4282 -68.8211 169.5591 54.4306 179.7101 58.0903 -57.0381 57.3661 -64.2537 -179.3822 16.4314 -166.6784 132.8666 -50.2432 -107.0906 69.7997 -170.3208 67.4489 -49.5899 -50.9729 -173.2032 69.7579 68.9826 -53.2478 -170.2866 39.9535 158.8438 -80.8177 161.6243 -79.4854 40.8531 -77.5092 41.3812 161.7196 61.4481 -59.6245 -176.7591 -177.0583 61.8691 -55.2655 -58.4623 -179.5349 63.3305 -178.2096 60.2497 -56.5326 -56.6146 -178.1553 65.0624 58.6562 -62.8844 -179.6668 -5.2267 176.7334 177.8656 -0.1743 -176.6406 3.4369 0.3574 -179.5652 -33.9366 144.0783 86.4789 -95.5062 -156.2264 21.7885 -0.3393 179.3369 -178.3562 1.3201 -60.0267 59.7354 179.7125 62.1027 -178.1352 -58.1581 178.3818 -61.8561 58.121 -0.0273 -179.8774 179.8954 0.0453 0.6718 -179.923 -179.0017 0.4035 -0.484 -179.8884 179.3657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:15,12,11,17,16,14,13,9,5,7,4,6,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s4;s2;s2;s5;s8s9;s7;s1;s8;s10;s11;s13;s14s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476855 0.000000 1.503995 1.570406 0.000000 2.474573 1.557453 2.456778 0.000000 2.453903 2.582543 1.537858 3.288677 0.000000 1.501413 2.488209 2.401262 1.542035 3.189991 0.000000 3.262836 1.551142 2.541842 2.544042 3.861092 3.403151 0.000000 3.776004 1.518428 2.596467 2.521267 2.863683 3.698965 2.510579 0.000000 3.813417 2.999114 2.510005 4.065939 1.529572 4.433957 4.119762 2.534535 0.000000 4.277078 2.565821 2.933709 3.614155 2.499581 4.484270 3.628905 1.407510 1.503127 0.000000 4.183227 2.575013 3.126136 3.932728 4.232465 4.700003 1.534127 2.996221 4.077814 3.697278 0.000000 1.492373 3.301222 2.481408 3.402462 3.704188 2.481851 3.415020 4.758567 4.924349 5.383882 4.204928 0.000000 4.912654 2.516338 3.894796 3.070289 4.237372 4.524084 3.028209 1.405815 3.811720 2.421562 3.550942 5.797157 0.000000 5.663773 3.845555 4.337503 4.768729 3.752507 5.762671 4.763659 2.434260 2.505976 1.404472 4.666508 6.786167 2.785443 0.000000 5.282095 3.927081 4.462787 5.076229 5.683008 5.781726 2.533491 4.427588 5.569482 5.186385 1.526539 4.922835 4.721811 6.046175 0.000000 6.153160 3.812640 5.034662 4.369292 5.075154 5.789380 4.324863 2.438652 4.306744 2.803986 4.554274 7.113718 1.395352 2.416123 5.655801 0.000000 6.470375 4.334465 5.213936 5.078688 4.881220 6.319629 5.048506 2.816827 3.796432 2.431777 5.032432 7.540661 2.417801 1.394995 6.254435 1.398420 0.000000 2.169613 2.218887 1.117239 3.381142 2.169568 3.330603 2.577210 3.138746 2.773293 3.346077 2.648337 2.536416 4.409868 4.690958 3.859941 5.498088 5.613510 0.000000 3.233965 2.214974 3.330318 1.100182 4.340506 2.198436 2.566922 3.129284 5.028726 4.408769 4.079026 3.794461 3.275262 5.464335 4.963351 4.598111 5.546489 4.087299 0.000000 3.232073 2.201856 3.095739 1.104269 3.461085 2.187040 3.398946 2.522885 4.080148 3.464069 4.671207 4.370915 2.867977 4.413062 5.903417 3.961478 4.622323 4.116614 1.760296 0.000000 2.707721 3.537152 2.176389 4.177696 1.106069 3.732590 4.662447 3.943967 2.185724 3.465635 4.909606 3.777952 5.330811 4.622367 6.269460 6.141779 5.847772 2.484906 5.216965 4.416829 0.000000 2.650353 2.866207 2.185089 3.064329 1.107855 2.910624 4.342401 3.051703 2.177404 2.789836 4.984767 4.099599 4.267603 3.902562 6.449328 5.061924 4.914220 3.094931 4.164356 2.944253 1.763619 0.000000 2.104115 3.209865 2.967216 2.197214 3.234971 1.111265 4.369844 4.129794 4.542158 4.693507 5.604839 3.289493 4.963790 5.877721 6.787661 6.090753 6.488857 3.993725 2.957975 2.322376 3.680827 2.615755 0.000000 2.175880 3.294367 3.306647 2.205459 4.246477 1.104646 3.839689 4.596741 5.503525 5.510255 5.223085 2.540302 5.261158 6.779946 6.083895 6.574476 7.240926 4.073778 2.357150 2.904787 4.696130 3.994574 1.777593 0.000000 4.104965 2.188340 3.501617 2.748104 4.722796 3.888271 1.106332 2.794795 4.881547 4.095468 2.168706 4.267192 2.767481 5.035479 2.783306 4.033585 5.014819 3.667749 2.378982 3.458737 5.614954 5.046493 4.831844 4.185268 0.000000 2.948465 2.181222 2.709446 2.759798 4.213936 3.176631 1.110941 3.468156 4.778998 4.533190 2.177757 2.661894 4.052193 5.761238 2.740441 5.390118 6.121156 2.657644 2.657187 3.800727 4.843637 4.690603 4.255815 3.350116 1.765970 0.000000 4.176966 3.404369 2.789897 4.709210 2.181998 5.042978 4.168229 3.068211 1.110447 2.142336 3.739554 5.017996 4.310847 2.995641 5.119869 4.792656 4.259343 2.588531 5.586817 4.912481 2.523986 3.100637 5.309068 6.046331 5.020234 4.792711 0.000000 4.616732 4.016072 3.475096 4.908734 2.169465 5.189457 5.211666 3.405987 1.108480 2.162081 5.155942 5.808931 4.548926 2.646541 6.635079 4.797765 4.019609 3.773419 5.916426 4.744545 2.508607 2.504134 5.091479 6.284583 5.932267 5.867866 1.766925 0.000000 3.861874 2.781013 2.734727 4.231957 3.723939 4.707001 2.177124 3.285123 3.605339 3.642392 1.109191 3.862547 4.172737 4.708028 2.170727 5.130288 5.356165 1.938008 4.600672 4.982327 4.205447 4.641734 5.539966 5.312668 3.088756 2.566584 3.069151 4.654973 0.000000 4.836999 2.836282 3.580644 4.250558 4.376678 5.238427 2.175007 2.651599 3.851989 3.195714 1.109203 5.111223 2.999991 3.899263 2.170404 3.746738 4.139242 3.241847 4.447399 4.765589 5.155930 5.080922 6.030108 5.881393 2.510223 3.095196 3.528951 4.848377 1.767536 0.000000 2.120796 3.873922 2.753904 4.287352 3.799317 3.424472 3.924408 5.213699 4.931399 5.623086 4.341303 1.101697 6.366934 7.011868 4.997744 7.616456 7.895922 2.420166 4.767871 5.215019 3.618102 4.402613 4.108532 3.607305 4.900009 3.241512 4.822466 5.768654 3.745480 5.261056 0.000000 2.193800 3.128479 2.777637 3.320886 4.231197 2.820586 2.764023 4.619463 5.238929 5.448473 3.592112 1.103806 5.480258 6.814059 4.085067 6.835822 7.413702 2.699461 3.436418 4.400065 4.502774 4.679035 3.832208 2.738785 3.513182 1.799866 5.259629 6.232429 3.468460 4.586416 1.789700 0.000000 2.125251 4.176558 3.428457 3.924141 4.500461 2.720596 4.324888 5.649113 5.841283 6.311397 5.236351 1.100968 6.622342 7.709206 5.855091 7.960201 8.438013 3.608636 4.206681 4.834891 4.482194 4.711582 3.367807 2.398517 5.048825 3.481691 6.016916 6.654627 4.949363 6.154734 1.770814 1.791370 0.000000 5.033547 2.700659 4.247050 2.912842 4.874030 4.446889 2.856039 2.162374 4.692875 3.410190 3.647304 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|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 1.15953 0.83066 0.84104 0.78106 0.92151 1.12827 0.92273 0.08796 0.29943 0.09528 1.17433 0.81375 0.71917 0.57621 0.86858 0.87176 0.85263 -0.02090 -0.02634 -0.03536 1.17440 0.81390 0.72674 0.60548 0.79996 0.89099 0.88536 0.05999 0.08811 0.13011 1.17429 0.81407 0.72325 0.65851 0.87776 0.91096 0.87959 0.13864 0.21407 0.15523 1.17428 0.81413 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0.86601 0.14539 0.14646 0.06320 0.51647 0.26307 0.51829 0.25851 0.51524 0.23816 0.51383 0.26539 0.51416 0.26804 0.51567 0.25525 0.51695 0.27546 0.51670 0.28017 0.51605 0.28727 0.51192 0.26639 0.51352 0.26470 0.51643 0.29179 0.51242 0.25890 0.51556 0.25530 0.51932 0.28607 0.51578 0.25523 0.52166 0.24354 0.52097 0.23723 0.51545 0.27301 0.51492 0.27123 0.51523 0.26379 0.52069 0.25137 0.52045 0.25125 0.1124 -0.9656 0.2380 1.0008 -102.4358 -106.3750 -100.0864 -4.1896 1.6040 -2.6543 0.5300 -3.4093 2.8793 -4.1896 1.6040 -2.6543 -49.9882 19.9834 14.7208 -18.5099 -3.8947 12.8644 -7.9603 4.4899 5.6251 12.0659 -2739.0477 -1631.9372 -862.1867 5.5461 16.4366 63.6252 -28.1007 8.1197 -30.9096 -793.3422 -607.3728 -398.5988 -25.0742 20.2022 30.6185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:15,12,11,17,16,14,13,9,5,7,4,6,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s4;s2;s2;s5;s8s9;s7;s1;s8;s10;s11;s13;s14s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452067 0.000000 1.494496 1.580288 0.000000 2.353538 1.569173 2.457628 0.000000 2.505261 2.620974 1.544149 3.503198 0.000000 1.477877 2.443909 2.430022 1.538353 3.660890 0.000000 3.394745 1.572189 2.582308 2.549067 3.831956 3.147846 0.000000 3.707234 1.536649 2.622001 2.578405 2.863647 3.802424 2.527648 0.000000 3.856404 2.995453 2.534800 4.251878 1.543152 4.798436 3.950895 2.547112 0.000000 4.269595 2.591375 2.982075 3.779635 2.505871 4.778437 3.544691 1.424436 1.521532 0.000000 4.389493 2.649565 3.236103 3.981445 4.156080 4.509369 1.545935 3.073010 3.817200 3.581051 0.000000 1.466744 3.735492 2.511219 3.723343 3.325990 2.495673 4.341144 5.035055 4.717850 5.439480 5.115145 0.000000 4.802703 2.550450 3.923440 3.051689 4.234157 4.529205 3.156045 1.419306 3.841353 2.445638 3.780466 6.198859 0.000000 5.642280 3.880617 4.395383 4.933169 3.756862 6.078771 4.699643 2.455082 2.555497 1.417061 4.572585 6.831202 2.803275 0.000000 5.593746 4.004084 4.625904 5.103316 5.656349 5.519711 2.561674 4.478238 5.321261 5.053204 1.544486 6.141908 4.908908 5.902030 0.000000 6.059179 3.862355 5.085650 4.409807 5.080156 5.889946 4.420671 2.469910 4.361612 2.840518 4.735207 7.451039 1.410894 2.438681 5.782288 0.000000 6.416962 4.387624 5.279355 5.201364 4.890510 6.559043 5.065849 2.852820 3.859343 2.465442 5.074548 7.727808 2.441982 1.411435 6.231209 1.414013 0.000000 2.153697 2.202077 1.117125 3.281491 2.160690 3.070988 2.525800 3.246559 2.822117 3.474828 2.757487 2.606314 4.548119 4.861909 4.014181 5.681109 5.812414 0.000000 3.335326 2.236516 3.420842 1.104533 4.534652 2.210448 2.654485 3.049411 5.110591 4.416387 4.163738 4.592897 3.064058 5.429283 5.036790 4.410937 5.441818 4.086535 0.000000 2.738412 2.206106 2.902535 1.104649 3.501316 2.176051 3.487423 2.679152 4.266749 3.718821 4.803847 4.163652 3.030706 4.720959 6.034483 4.211782 4.938215 3.917090 1.792670 0.000000 2.815528 3.564724 2.180391 4.374025 1.107401 4.201270 4.611786 3.948738 2.195485 3.476149 4.798620 3.140433 5.333994 4.635603 6.218289 6.154894 5.865876 2.440469 5.433311 4.407099 0.000000 2.660285 2.931521 2.167849 3.391974 1.105738 3.650019 4.385978 2.999628 2.184629 2.739032 4.953975 3.648954 4.187821 3.818271 6.471061 4.967442 4.819251 3.069482 4.448591 3.050221 1.783574 0.000000 2.135236 3.424474 3.356947 2.213546 4.365352 1.106579 4.209704 4.632651 5.616819 5.591804 5.607215 2.883959 5.231918 6.828623 6.588240 6.542239 7.250074 4.068535 2.719956 2.447891 4.824542 4.127018 0.000000 2.174068 2.871994 2.953033 2.203087 4.389232 1.120367 2.986780 4.356023 5.418730 5.403584 4.323168 2.733038 5.016953 6.725265 5.058666 6.422657 7.169379 3.233306 2.468976 3.096312 4.858483 4.580802 1.794152 0.000000 4.197112 2.186600 3.525803 2.736305 4.704692 3.619420 1.109792 2.775537 4.719026 3.989775 2.164263 5.241565 2.865693 4.936725 2.755014 4.091818 4.989288 3.617175 2.398286 3.623212 5.580098 5.105857 4.560810 3.415344 0.000000 3.162110 2.195187 2.753627 2.737697 4.220320 2.794537 1.109659 3.485140 4.637443 4.474944 2.175131 3.832769 4.151033 5.717026 2.784569 5.471472 6.143223 2.523007 2.818984 3.808280 4.826116 4.797331 3.834354 2.281730 1.778275 0.000000 4.192231 3.284753 2.765624 4.728720 2.178583 5.155777 3.816733 3.046761 1.110974 2.173568 3.291310 4.845581 4.329660 3.121456 4.683408 4.878689 4.389923 2.595400 5.512763 4.970094 2.539467 3.097436 6.085898 5.575771 4.673463 4.447066 0.000000 4.686569 4.044169 3.503549 5.189362 2.195724 5.718239 5.050605 3.428219 1.105685 2.166122 4.843606 5.453202 4.583853 2.666483 6.312196 4.845808 4.061195 3.798763 6.075145 5.042982 2.520167 2.558884 6.443110 6.415108 5.784695 5.739749 1.776522 0.000000 4.131192 2.916271 2.919486 4.330973 3.703555 4.586290 2.190376 3.457780 3.426194 3.648035 1.108743 4.625005 4.458979 4.741903 2.175854 5.393256 5.513247 2.146512 4.742716 5.110173 4.129150 4.659744 5.687248 4.443144 3.090319 2.533013 2.697211 4.402988 0.000000 4.937120 2.876618 3.623512 4.299451 4.208001 5.103573 2.180085 2.701331 3.497314 2.992092 1.106862 5.820299 3.265445 3.729460 2.180733 3.959553 4.159713 3.341770 4.481736 4.937504 4.954027 4.934124 6.171504 5.100139 2.524057 3.090369 3.026625 4.424053 1.775792 0.000000 2.119677 4.219119 2.740435 4.463837 3.070463 3.436617 4.919900 5.322335 4.447334 5.437743 5.448266 1.104800 6.606916 6.781607 6.555403 7.750870 7.829620 2.726768 5.428359 4.775548 2.532436 3.475350 3.827119 3.779730 5.908675 4.549675 4.541558 5.015812 4.779363 6.060081 0.000000 2.171225 3.963939 2.894494 4.091712 3.960200 2.855137 4.148621 5.375709 5.161174 5.854799 4.796818 1.120926 6.509950 7.270051 5.592472 7.807527 8.141074 2.592071 4.796377 4.762645 3.792122 4.484291 3.397725 2.639722 5.065516 3.431293 5.065578 5.987938 4.278541 5.656141 1.799348 0.000000 2.114860 4.519027 3.447784 4.153597 4.177054 2.743519 5.176904 5.822075 5.649291 6.304981 6.099430 1.105604 6.885308 7.669993 7.074803 8.154698 8.503861 3.684010 4.953293 4.474087 3.975831 4.272040 2.695814 2.993301 5.969615 4.596772 5.879240 6.326555 5.682776 6.814588 1.782646 1.798957 0.000000 4.896621 2.734778 4.265720 2.782914 4.873108 4.291276 3.091307 2.177747 4.721605 3.439986 4.007023 6.290484 1.096753 3.899994 4.926149 2.167808 3.431262 4.887694 2.415259 2.889627 5.959640 4.796230 4.915678 4.655183 2.493465 3.942234 5.158120 5.546387 4.819779 3.705417 6.863568 6.532017 6.877920 0.000000 6.281374 4.759793 5.007780 5.868346 4.102482 6.897891 5.578143 3.444124 2.748695 2.171753 5.273653 7.352679 3.900644 1.097436 6.586555 3.434131 2.176031 5.388144 6.448031 5.623080 4.791393 4.196421 7.637797 7.569104 5.915536 6.557772 3.237972 2.429953 5.272960 4.416309 7.146353 7.819487 8.212413 4.997350 0.000000 5.493775 4.323788 4.759276 5.238825 5.957263 5.366274 2.830718 5.110518 5.874111 5.769399 2.202223 5.829336 5.627995 6.760838 1.106839 6.642453 7.154147 4.045930 5.162960 6.262784 6.408037 6.789180 6.394556 4.717484 3.119987 2.597982 5.230966 6.898658 2.545196 3.109383 6.314898 5.117406 6.698009 5.529041 7.452388 0.000000 6.129004 4.299092 5.224964 5.216227 6.286239 5.820653 2.823973 4.630804 5.916034 5.376663 2.198452 6.824175 4.734861 6.089394 1.106595 5.536025 6.165698 4.792977 4.926922 6.125566 6.972087 6.983281 6.835331 5.347737 2.558733 3.148457 5.408016 6.911949 3.103784 2.545634 7.339288 6.322672 7.689819 4.586937 6.868813 1.786106 0.000000 6.401144 4.840022 5.315594 6.072783 6.159927 6.487481 3.527882 5.133070 5.626603 5.459329 2.202535 6.864544 5.594798 6.168360 1.105573 6.290824 6.553331 4.598155 6.073582 6.952714 6.635001 7.053368 7.574805 6.063778 3.773389 3.801798 4.833919 6.514493 2.520601 2.526940 7.144198 6.293917 7.852423 5.748178 6.712477 1.787443 1.786419 0.000000 6.933743 4.727325 6.055946 5.066785 6.133876 6.593988 5.148043 3.458547 5.457427 3.936424 5.515616 8.351219 2.177563 3.435718 6.385945 1.095945 2.182493 6.658744 4.864794 4.845889 7.219261 5.964395 7.172472 7.078712 4.618059 6.165294 5.956859 5.921043 6.282893 4.752675 8.722394 8.687398 9.000921 2.493902 4.344973 7.251389 5.967728 6.903774 0.000000 7.485063 5.483428 6.343938 6.263548 5.851984 7.637020 6.116114 3.948735 4.734485 3.456019 6.028898 8.787507 3.438729 2.179982 7.098205 2.183758 1.095932 6.856998 6.463125 5.944013 6.775978 5.743090 8.297209 8.257991 5.987603 7.204967 5.234377 4.753230 6.465024 5.047581 8.846140 9.216319 9.558991 4.339654 2.508810 8.071925 6.981510 7.325376 2.521163 0.000000 0.6303670 0.3760695 0.3259925 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= 213 213 213 213 213 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 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= 11026 NPrTT= 55041 LenC2= 10387 LenP2D= 34370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -676.947072388103 -677.065232591045 -0.118160202943 -677.284378623384 -0.219146032339 -677.281521173575 0.002857449809 -677.289143146681 -0.007621973106 -677.289604681567 -0.000461534886 -677.289624097275 -0.000019415708 -677.289625573249 -0.000001475974 -677.289804453379 -0.000178880130 -677.289804960406 -0.000000507027 -677.289804877727 0.000000082679 -677.289805020070 -0.000000142343 -677.289805026456 -0.000000006386 -677.289805026595 -0.000000000139 -677.289805026624 -0.000000000029 -677.289805026606 0.000000000018 -677.289805027 16 6.741753936784e+02 -4.137194754561e+03 1.503131201466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42264014e-02 -3.79899638e-01 9.36380293e-02 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 7 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 0.006690706 -0.021401385 -0.000108378 0.005464257 0.000766047 0.000335912 0.002162319 0.011973662 -0.000093817 -0.004215583 0.003857459 0.007409825 0.001111923 0.000735201 -0.004622728 0.004495385 0.016975529 -0.000635024 0.002051842 -0.002089756 -0.000102472 0.002993515 -0.000644338 -0.000457629 0.000984210 0.007407341 -0.008000154 -0.001781890 0.004266313 -0.006231515 -0.003232480 0.000501741 -0.001482530 0.003463500 0.010388787 -0.003302738 0.000929048 -0.002939232 0.003736038 -0.002351461 0.001309820 -0.000920359 -0.001384628 -0.003274924 -0.004148630 -0.004558783 -0.004963466 0.007596652 -0.011339868 0.001761349 -0.001633587 0.002310138 0.006433515 0.005687704 0.000217930 -0.004247306 0.000547963 -0.000301631 0.000229132 -0.000581927 0.001047235 -0.002509944 0.000010613 -0.001047834 -0.001710450 0.001378065 -0.001020312 -0.003011083 0.003594091 0.002530560 -0.000846019 -0.003699827 -0.001845665 -0.000855826 0.000481876 -0.004283613 -0.001116098 -0.000230523 0.002921188 -0.000099236 -0.000715363 -0.001806287 -0.001698463 0.000787418 0.000156479 -0.002310104 0.000104010 0.001408853 -0.000319326 0.000842956 0.000165398 -0.001116834 -0.002263227 0.002132843 -0.004977145 0.001707789 0.001992746 0.000400821 0.001294055 0.001894398 -0.002683338 0.003690568 -0.001279617 0.003818591 -0.004349544 0.007288103 -0.000275390 0.000197019 -0.002674653 -0.002792627 0.005660889 -0.002150995 -0.003297297 -0.005449133 -0.003470251 -0.002422032 0.004022573 -0.005667026 0.000776314 -0.000056908 0.021401385 0.004340765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -677.304337886409 -677.304463349486 -0.000125463077 -677.304462722654 0.000000626832 -677.304492814085 -0.000030091431 -677.304492686093 0.000000127992 -677.304493267414 -0.000000581321 -677.304493429810 -0.000000162396 -677.304493436633 -0.000000006823 -677.304493437142 -0.000000000509 -677.304493437178 -0.000000000036 -677.304493437213 -0.000000000035 -677.304493437 11 6.736102067739e+02 -4.104599002545e+03 1.487169531533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.975922 -9.916681 -9.911410 -9.910609 -9.905747 -9.903184 -9.902067 -9.897154 -9.896788 -9.894757 -9.894132 -9.891979 -9.887905 -9.887524 -9.884712 -9.881654 -9.878215 -0.839135 -0.777329 -0.731770 -0.714108 -0.689655 -0.668621 -0.658665 -0.635954 -0.608247 -0.586047 -0.550431 -0.543643 -0.526559 -0.515479 -0.501330 -0.473535 -0.445680 -0.430000 -0.417357 -0.410377 -0.400850 -0.389167 -0.385659 -0.380812 -0.370369 -0.365166 -0.356713 -0.350366 -0.342739 -0.337404 -0.331179 -0.319870 -0.313531 -0.310139 -0.303766 -0.300086 -0.294653 -0.289893 -0.288089 -0.279506 -0.268402 -0.259618 -0.253042 -0.212686 -0.204728 -0.149246 -0.030976 -0.025758 0.076323 0.083195 0.087949 0.089144 0.097168 0.101797 0.112182 0.114297 0.120040 0.121492 0.129176 0.132947 0.138727 0.139294 0.146030 0.152807 0.159423 0.164214 0.166992 0.170826 0.175041 0.181488 0.182973 0.183998 0.190113 0.194897 0.200293 0.211277 0.213038 0.217902 0.223841 0.230189 0.233004 0.233714 0.240004 0.247627 0.250301 0.258632 0.265889 0.273199 0.277403 0.287701 0.289600 0.292108 0.311264 0.314583 0.320839 0.326572 0.339110 0.344157 0.348355 0.362211 0.365360 0.370437 0.375787 0.378316 0.386062 0.387689 0.404057 0.412052 0.417267 0.424627 0.428838 0.432381 0.443716 0.449251 0.455990 0.470365 0.477064 0.486107 0.490213 0.491420 0.517804 0.527434 0.534902 0.548719 0.554457 0.563766 0.578410 0.594163 0.610682 0.630319 0.642839 0.649816 0.688049 0.693974 0.709137 0.716019 0.759053 0.780108 0.801695 0.809333 0.837769 0.870226 0.884510 0.887804 0.906696 0.931128 0.947177 0.963042 0.969228 0.980496 0.988484 1.010558 1.015091 1.025373 1.037792 1.056826 1.062195 1.075076 1.090626 1.106253 1.117667 1.122622 1.135621 1.147137 1.166923 1.172957 1.178383 1.200352 1.220654 1.224184 1.252749 1.257930 1.277158 1.319166 1.335196 1.340035 1.386436 1.440528 1.480943 1.497683 1.529138 1.672373 22.351888 22.520558 22.554494 22.561327 22.592906 22.595788 22.618980 22.652779 22.668897 22.680495 22.689962 22.710165 22.715831 22.733122 22.773410 22.810307 31.570087 22.048567 15.958414 15.957999 15.958258 15.957619 15.954053 15.953538 15.955458 15.955875 15.954431 15.954105 15.956417 15.956881 15.956195 15.958234 15.956685 15.957626 1.641733 1.468094 1.447707 1.395288 1.382648 1.540239 1.591539 1.507902 1.466610 1.461363 1.443660 1.405007 1.392850 1.349578 1.363487 1.279747 1.057869 1.165649 1.105489 1.080699 1.033109 1.231298 1.226214 1.050362 1.071172 1.157645 1.124674 1.081580 1.196140 1.190022 1.190167 1.274979 1.176591 1.150778 1.265552 1.299644 1.315104 1.261222 1.240098 1.135675 1.372631 1.402835 1.372790 1.168352 1.237124 1.681833 1.374061 1.442742 1.101744 1.154128 1.198866 1.083298 1.347599 1.325388 1.375397 1.226893 1.167686 1.203713 1.195143 1.160298 1.107348 1.179263 1.098485 1.193335 1.272711 1.117552 1.300372 1.130935 1.288669 1.338294 1.109450 1.019396 1.182296 1.220129 1.131983 1.328982 1.257173 1.358114 1.333165 1.408276 1.260069 1.454916 1.233956 1.451320 1.334932 1.344006 1.353529 1.684885 1.238133 1.379405 1.403039 1.421172 1.499797 1.432560 1.344022 1.435025 1.453725 1.739226 1.684245 1.681025 1.678401 2.165099 1.930214 1.760815 1.960953 1.850235 2.439752 1.969817 1.971416 2.208505 2.327725 1.938880 2.491165 2.114199 2.259939 1.997065 2.009591 1.879713 2.296164 2.163940 2.145535 1.947303 2.161440 1.980585 1.721068 2.089240 1.805551 2.029905 2.255719 2.110730 3.199011 1.885882 2.248421 2.263168 2.039937 2.166981 2.277225 2.200415 2.433621 2.306906 2.480851 2.690145 2.848454 3.065263 2.930336 2.962918 2.914289 2.992793 2.834979 2.850950 2.729388 2.979063 2.917276 2.949513 2.809546 2.821001 2.748373 2.590532 2.639047 2.689723 2.773669 2.727865 2.690891 2.726133 2.728695 2.609877 2.656000 2.686407 2.678007 2.737947 2.603085 2.842175 2.844823 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6PZ 18 H 1S 2S 19 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|19 H 1S|2S|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 1.15935 0.83092 0.82632 0.74095 0.91094 1.21294 0.90183 0.06167 0.37862 0.06398 1.17436 0.81378 0.71570 0.61811 0.86184 0.86106 0.85108 -0.04852 -0.03008 -0.01970 1.17440 0.81396 0.72691 0.60864 0.81767 0.88238 0.87443 0.04161 0.11240 0.06852 1.17430 0.81409 0.72375 0.66621 0.85785 0.92647 0.87443 0.08642 0.23403 0.15308 1.17430 0.81414 0.72577 0.62108 0.86626 0.88491 0.90780 0.10872 0.15084 0.20093 1.17435 0.81419 0.73208 0.63036 0.89884 0.90491 0.82009 0.12165 0.22702 0.11010 1.17434 0.81405 0.72421 0.66467 0.91172 0.84855 0.88283 0.20712 0.07495 0.15248 1.17438 0.81374 0.74787 0.48440 0.89953 0.79679 0.88848 -0.10583 0.11097 -0.10819 1.17424 0.81414 0.71926 0.68614 0.87999 0.91231 0.88887 0.15883 0.20692 0.16087 1.17439 0.81379 0.75253 0.44206 0.91631 0.79396 0.87201 -0.13873 0.12884 -0.07552 1.17428 0.81424 0.72268 0.61766 0.92002 0.85903 0.87812 0.18944 0.06024 0.13499 1.17428 0.81433 0.73486 0.69187 0.83187 0.93349 0.91502 0.12485 0.22585 0.20154 1.17436 0.81400 0.75044 0.54846 0.92112 0.79897 0.90193 0.02083 0.25270 0.19382 1.17438 0.81400 0.75058 0.56285 0.91723 0.80162 0.89696 0.07717 0.24730 0.20101 1.17426 0.81435 0.72410 0.69133 0.91458 0.86666 0.91720 0.22755 0.13703 0.23207 1.17440 0.81412 0.75148 0.54437 0.92161 0.79201 0.89517 0.06599 0.20833 0.11824 1.17441 0.81415 0.75369 0.53510 0.93322 0.79053 0.88275 0.14010 0.19497 0.02405 0.51839 0.29267 0.51502 0.27780 0.51306 0.24935 0.51553 0.28460 0.51154 0.25887 0.51640 0.25261 0.51332 0.31046 0.51466 0.29262 0.51534 0.27766 0.51166 0.26993 0.51405 0.26668 0.51542 0.29478 0.51334 0.26096 0.51407 0.26158 0.50905 0.30253 0.51331 0.26017 0.51815 0.25190 0.51689 0.24909 0.51097 0.28169 0.51075 0.27855 0.51122 0.27095 0.51670 0.26026 0.51644 0.25947 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 N 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 -0.087517 0.202367 -0.120912 -0.510623 -0.454751 -0.433589 -0.454913 0.297864 -0.601574 0.320348 -0.370713 -0.647952 -0.376634 -0.443098 -0.699139 -0.285710 -0.242960 0.188933 0.207181 0.237590 0.199864 0.229587 0.230997 0.176211 0.192721 0.206997 0.218404 0.219264 0.189801 0.225699 0.224350 0.188418 0.226520 0.229947 0.234020 0.207345 0.210694 0.217828 0.223043 0.224097 0.00000 2.58999676e-01 -2.99098650e-01 -1.27925668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6583 -0.7602 -0.3252 1.0569 -99.3534 -107.7190 -99.4896 -1.5812 -0.5886 -3.9349 2.8340 -5.5317 2.6977 -1.5812 -0.5886 -3.9349 -36.3931 17.3030 12.2328 -8.9975 12.6975 5.3458 -11.3521 7.3144 -1.2533 6.6452 -2812.2319 -1636.6360 -967.3862 -20.6619 -21.0300 -10.2340 -9.3849 -11.6300 -12.8674 -785.6377 -639.6087 -414.4809 -25.3850 5.2846 8.3813 0 -677.3044934 5.924E-9 2.058E-5 2.1069778,-4.1126554,2.0056776,-1.1755653,-0.437613,-2.9255364 C01 [X(C16H23N1)] 0.2589997 -0.2990986 -0.1279257 @ -0.000026621 0.000039745 0.000069687 -0.000074447 0.000005683 -0.000082168 -0.000008247 -0.000017610 0.000000276 0.000041445 0.000011735 0.000013133 -0.000009121 -0.000004699 0.000034376 -0.000015304 0.000012240 0.000002737 0.000036707 0.000027770 -0.000002018 0.000024005 -0.000039623 0.000017573 0.000024529 0.000001919 0.000016426 -0.000020140 0.000011029 0.000013739 -0.000009855 0.000048258 -0.000035636 -0.000025748 0.000035331 0.000022658 0.000006860 0.000008800 -0.000000123 0.000005331 -0.000004500 0.000012688 0.000006019 -0.000055835 0.000006005 0.000008312 0.000002237 -0.000011108 0.000017971 -0.000012728 0.000016095 -0.000022343 -0.000025069 -0.000009657 0.000016806 0.000005805 0.000000337 0.000022837 -0.000012776 0.000000941 -0.000011412 0.000012697 -0.000003486 -0.000010216 0.000006750 -0.000019183 0.000012452 -0.000003279 -0.000017845 0.000007726 -0.000018137 0.000000920 0.000007905 -0.000016584 -0.000006903 -0.000007181 -0.000016713 -0.000016451 -0.000003008 -0.000004713 -0.000011494 -0.000000890 0.000007949 -0.000000348 -0.000016274 0.000004237 0.000013594 0.000004999 -0.000006323 0.000015447 0.000005323 -0.000004648 0.000001442 -0.000014693 -0.000021382 -0.000013568 0.000006689 -0.000005975 -0.000022780 0.000001440 -0.000006617 -0.000008828 0.000002826 -0.000001245 0.000022199 -0.000015642 0.000018650 -0.000005119 -0.000001826 0.000014526 -0.000027053 0.000016289 0.000010536 -0.000002796 0.000006694 -0.000004778 -0.000002489 0.000009805 -0.000002660 0.000018781 206.1778999999999 AuxInfo=1/0/N:15,12,11,17,16,14,13,9,5,7,4,6,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s4;s2;s2;s5;s8s9;s7;s1;s8;s10;s11;s13;s14s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208743 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:15,12,11,17,16,14,13,9,5,7,4,6,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s4;s2;s2;s5;s8s9;s7;s1;s8;s10;s11;s13;s14s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21231.inp" -scrdir="/scratch/" chk=000208743-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 000208743 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 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000046 0.021649 0.006048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.317713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.5147937115 216 500 216 63 63 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 0 206.1778999999999 AuxInfo=1/0/N:15,12,11,17,16,14,13,9,5,7,4,6,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s4;s2;s2;s5;s8s9;s7;s1;s8;s10;s11;s13;s14s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452067 0.000000 1.494495 1.580288 0.000000 2.353538 1.569173 2.457628 0.000000 2.505260 2.620973 1.544149 3.503198 0.000000 1.477877 2.443910 2.430021 1.538354 3.660889 0.000000 3.394744 1.572189 2.582308 2.549067 3.831956 3.147846 0.000000 3.707234 1.536649 2.622002 2.578405 2.863647 3.802425 2.527648 0.000000 3.856403 2.995452 2.534800 4.251878 1.543153 4.798436 3.950895 2.547112 0.000000 4.269595 2.591374 2.982075 3.779635 2.505870 4.778437 3.544691 1.424436 1.521531 0.000000 4.389493 2.649565 3.236103 3.981445 4.156080 4.509369 1.545935 3.073011 3.817200 3.581051 0.000000 1.466744 3.735492 2.511219 3.723343 3.325990 2.495672 4.341144 5.035055 4.717849 5.439479 5.115145 0.000000 4.802702 2.550450 3.923440 3.051689 4.234157 4.529205 3.156045 1.419306 3.841353 2.445638 3.780466 6.198859 0.000000 5.642279 3.880617 4.395382 4.933168 3.756862 6.078771 4.699643 2.455082 2.555497 1.417061 4.572586 6.831202 2.803276 0.000000 5.593746 4.004085 4.625905 5.103317 5.656349 5.519712 2.561675 4.478239 5.321261 5.053204 1.544486 6.141908 4.908908 5.902030 0.000000 6.059178 3.862355 5.085649 4.409806 5.080156 5.889946 4.420671 2.469909 4.361611 2.840518 4.735207 7.451038 1.410894 2.438681 5.782288 0.000000 6.416961 4.387624 5.279355 5.201363 4.890510 6.559043 5.065848 2.852819 3.859343 2.465442 5.074548 7.727808 2.441982 1.411436 6.231209 1.414012 0.000000 2.153697 2.202077 1.117125 3.281491 2.160690 3.070987 2.525801 3.246560 2.822117 3.474828 2.757487 2.606313 4.548119 4.861909 4.014182 5.681109 5.812414 0.000000 3.335326 2.236517 3.420842 1.104533 4.534652 2.210449 2.654485 3.049411 5.110591 4.416387 4.163738 4.592898 3.064057 5.429283 5.036791 4.410936 5.441818 4.086536 0.000000 2.738412 2.206106 2.902534 1.104649 3.501316 2.176051 3.487423 2.679152 4.266750 3.718821 4.803847 4.163652 3.030706 4.720959 6.034483 4.211782 4.938215 3.917090 1.792670 0.000000 2.815528 3.564724 2.180392 4.374026 1.107401 4.201270 4.611786 3.948738 2.195485 3.476149 4.798621 3.140433 5.333995 4.635603 6.218289 6.154893 5.865876 2.440469 5.433312 4.407100 0.000000 2.660285 2.931520 2.167849 3.391974 1.105738 3.650019 4.385977 2.999628 2.184629 2.739032 4.953975 3.648955 4.187821 3.818271 6.471061 4.967442 4.819250 3.069482 4.448591 3.050221 1.783575 0.000000 2.135236 3.424474 3.356947 2.213546 4.365351 1.106579 4.209704 4.632651 5.616819 5.591804 5.607215 2.883960 5.231918 6.828622 6.588240 6.542239 7.250073 4.068535 2.719956 2.447891 4.824542 4.127019 0.000000 2.174068 2.871994 2.953032 2.203088 4.389231 1.120367 2.986780 4.356024 5.418730 5.403584 4.323169 2.733037 5.016953 6.725265 5.058666 6.422657 7.169379 3.233306 2.468977 3.096311 4.858483 4.580802 1.794152 0.000000 4.197112 2.186601 3.525803 2.736305 4.704692 3.619420 1.109792 2.775537 4.719026 3.989775 2.164263 5.241565 2.865693 4.936725 2.755015 4.091817 4.989288 3.617176 2.398287 3.623212 5.580099 5.105857 4.560811 3.415345 0.000000 3.162111 2.195188 2.753627 2.737697 4.220320 2.794537 1.109659 3.485140 4.637443 4.474944 2.175131 3.832769 4.151033 5.717026 2.784570 5.471472 6.143223 2.523008 2.818985 3.808280 4.826116 4.797331 3.834355 2.281730 1.778275 0.000000 4.192231 3.284752 2.765624 4.728720 2.178583 5.155777 3.816733 3.046761 1.110974 2.173567 3.291310 4.845580 4.329660 3.121455 4.683408 4.878688 4.389923 2.595399 5.512763 4.970094 2.539467 3.097435 6.085898 5.575771 4.673463 4.447066 0.000000 4.686569 4.044169 3.503549 5.189363 2.195725 5.718239 5.050605 3.428220 1.105686 2.166122 4.843607 5.453202 4.583854 2.666483 6.312196 4.845808 4.061195 3.798763 6.075145 5.042983 2.520167 2.558884 6.443111 6.415108 5.784695 5.739750 1.776522 0.000000 4.131193 2.916272 2.919487 4.330973 3.703556 4.586290 2.190377 3.457781 3.426193 3.648035 1.108743 4.625005 4.458979 4.741903 2.175855 5.393256 5.513246 2.146513 4.742717 5.110173 4.129150 4.659744 5.687248 4.443144 3.090319 2.533014 2.697211 4.402988 0.000000 4.937119 2.876618 3.623511 4.299450 4.208001 5.103572 2.180085 2.701332 3.497314 2.992092 1.106861 5.820298 3.265445 3.729460 2.180734 3.959553 4.159713 3.341769 4.481736 4.937504 4.954027 4.934124 6.171504 5.100139 2.524057 3.090369 3.026625 4.424053 1.775791 0.000000 2.119676 4.219118 2.740435 4.463837 3.070462 3.436617 4.919899 5.322335 4.447333 5.437743 5.448266 1.104800 6.606916 6.781607 6.555404 7.750869 7.829620 2.726768 5.428359 4.775547 2.532435 3.475350 3.827119 3.779730 5.908675 4.549675 4.541558 5.015813 4.779363 6.060081 0.000000 2.171226 3.963939 2.894493 4.091713 3.960199 2.855137 4.148621 5.375709 5.161173 5.854798 4.796818 1.120926 6.509949 7.270050 5.592472 7.807526 8.141073 2.592071 4.796378 4.762645 3.792122 4.484291 3.397726 2.639722 5.065516 3.431293 5.065577 5.987938 4.278541 5.656140 1.799348 0.000000 2.114860 4.519026 3.447784 4.153597 4.177053 2.743518 5.176904 5.822075 5.649291 6.304980 6.099430 1.105605 6.885308 7.669992 7.074804 8.154697 8.503860 3.684009 4.953293 4.474087 3.975831 4.272040 2.695814 2.993300 5.969615 4.596772 5.879240 6.326555 5.682776 6.814587 1.782645 1.798957 0.000000 4.896621 2.734778 4.265720 2.782913 4.873108 4.291277 3.091307 2.177747 4.721605 3.439986 4.007023 6.290483 1.096752 3.899994 4.926150 2.167808 3.431261 4.887694 2.415258 2.889627 5.959641 4.796229 4.915678 4.655183 2.493465 3.942234 5.158119 5.546388 4.819780 3.705418 6.863567 6.532017 6.877919 0.000000 6.281373 4.759793 5.007780 5.868346 4.102482 6.897891 5.578143 3.444124 2.748695 2.171753 5.273653 7.352678 3.900644 1.097435 6.586555 3.434130 2.176031 5.388144 6.448030 5.623081 4.791393 4.196420 7.637797 7.569104 5.915535 6.557772 3.237972 2.429952 5.272960 4.416308 7.146352 7.819486 8.212413 4.997350 0.000000 5.493776 4.323788 4.759276 5.238825 5.957263 5.366274 2.830718 5.110518 5.874111 5.769399 2.202223 5.829336 5.627995 6.760838 1.106838 6.642453 7.154147 4.045930 5.162961 6.262784 6.408037 6.789180 6.394556 4.717485 3.119988 2.597982 5.230966 6.898659 2.545196 3.109383 6.314898 5.117407 6.698009 5.529041 7.452388 0.000000 6.129004 4.299092 5.224964 5.216227 6.286239 5.820653 2.823973 4.630804 5.916034 5.376662 2.198452 6.824175 4.734860 6.089394 1.106594 5.536025 6.165698 4.792978 4.926922 6.125566 6.972087 6.983281 6.835331 5.347738 2.558733 3.148457 5.408015 6.911949 3.103784 2.545634 7.339288 6.322672 7.689819 4.586937 6.868812 1.786106 0.000000 6.401145 4.840022 5.315595 6.072783 6.159927 6.487481 3.527882 5.133070 5.626603 5.459329 2.202535 6.864544 5.594798 6.168360 1.105572 6.290823 6.553330 4.598155 6.073583 6.952714 6.635001 7.053368 7.574805 6.063779 3.773389 3.801798 4.833919 6.514493 2.520601 2.526940 7.144198 6.293918 7.852423 5.748178 6.712477 1.787443 1.786418 0.000000 6.933742 4.727326 6.055946 5.066785 6.133876 6.593988 5.148043 3.458547 5.457427 3.936425 5.515616 8.351219 2.177563 3.435718 6.385946 1.095945 2.182493 6.658744 4.864793 4.845889 7.219261 5.964395 7.172472 7.078712 4.618059 6.165294 5.956859 5.921043 6.282893 4.752676 8.722394 8.687398 9.000921 2.493903 4.344973 7.251389 5.967728 6.903775 0.000000 7.485062 5.483427 6.343938 6.263547 5.851985 7.637021 6.116114 3.948735 4.734486 3.456020 6.028899 8.787507 3.438729 2.179983 7.098205 2.183758 1.095933 6.856998 6.463125 5.944013 6.775979 5.743090 8.297209 8.257991 5.987603 7.204967 5.234377 4.753231 6.465024 5.047581 8.846140 9.216319 9.558991 4.339654 2.508810 8.071925 6.981509 7.325375 2.521163 0.000000 C16H23N 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 0 206.1778999999999 AuxInfo=1/0/N:15,12,11,17,16,14,13,9,5,7,4,6,10,8,3,2,1/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:40NCCCCCCC3CC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1s4;s2;s2;s5;s8s9;s7;s1;s8;s10;s11;s13;s14s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6303669 0.3760695 0.3259925 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= 11026 NPrTT= 55041 LenC2= 10387 LenP2D= 34370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.32D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -676.975503968125 -677.087112176072 -0.111608207946 -677.299093142979 -0.211980966908 -677.297488331117 0.001604811863 -677.304027820741 -0.006539489625 -677.304519213764 -0.000491393022 -677.304543573417 -0.000024359653 -677.304545813717 -0.000002240300 -677.304498829415 0.000046984302 -677.304499106509 -0.000000277093 -677.304499083440 0.000000023069 -677.304499321409 -0.000000237969 -677.304499325688 -0.000000004279 -677.304499325860 -0.000000000172 -677.304499325878 -0.000000000018 -677.304499325861 0.000000000018 -677.304499326 16 6.736102166404e+02 -4.104599090994e+03 1.487169581316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755412. 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= 23436 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= 9.64D-15 1.00D-09 XBig12= 2.68D+02 8.69D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 4.85D+01 1.65D+00. 120 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 1.88D-01 4.18D-02. 120 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 3.23D-05 4.70D-04. 54 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 5.95D-09 6.52D-06. 3 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 8.10D-13 6.20D-08. 1 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 6.78D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 538 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.584 -4.695 145.048 2.539 14.408 159.690 333.946 -14.373 232.649 7.113 44.301 302.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3526S Thu Nov 9 18:31:10 2017 -13.97592 -9.91668 -9.91141 -9.91061 -9.90575 -9.90318 -9.90207 -9.89715 -9.89679 -9.89476 -9.89413 -9.89198 -9.88790 -9.88753 -9.88471 -9.88166 -9.87821 -0.83914 -0.77733 -0.73177 -0.71411 -0.68965 -0.66862 -0.65867 -0.63595 -0.60825 -0.58605 -0.55043 -0.54364 -0.52656 -0.51548 -0.50133 -0.47354 -0.44568 -0.43000 -0.41736 -0.41038 -0.40085 -0.38917 -0.38566 -0.38081 -0.37037 -0.36517 -0.35671 -0.35036 -0.34274 -0.33741 -0.33118 -0.31987 -0.31353 -0.31014 -0.30377 -0.30009 -0.29465 -0.28989 -0.28809 -0.27950 -0.26840 -0.25962 -0.25304 -0.21268 -0.20473 -0.14924 -0.03098 -0.02576 0.07632 0.08319 0.08795 0.08914 0.09717 0.10179 0.11218 0.11430 0.12004 0.12149 0.12918 0.13295 0.13873 0.13929 0.14603 0.15281 0.15942 0.16421 0.16699 0.17083 0.17504 0.18149 0.18297 0.18400 0.19011 0.19490 0.20029 0.21128 0.21304 0.21790 0.22384 0.23019 0.23300 0.23371 0.24000 0.24763 0.25030 0.25863 0.26589 0.27320 0.27741 0.28770 0.28961 0.29211 0.31126 0.31458 0.32084 0.32658 0.33911 0.34416 0.34836 0.36221 0.36536 0.37044 0.37579 0.37831 0.38606 0.38768 0.40405 0.41205 0.41726 0.42463 0.42883 0.43238 0.44372 0.44925 0.45599 0.47037 0.47706 0.48612 0.49021 0.49143 0.51780 0.52744 0.53491 0.54872 0.55446 0.56377 0.57841 0.59417 0.61069 0.63033 0.64284 0.64981 0.68805 0.69397 0.70914 0.71602 0.75907 0.78011 0.80169 0.80933 0.83777 0.87022 0.88451 0.88781 0.90670 0.93112 0.94718 0.96304 0.96923 0.98050 0.98848 1.01055 1.01509 1.02539 1.03779 1.05683 1.06220 1.07508 1.09063 1.10625 1.11767 1.12262 1.13562 1.14714 1.16693 1.17296 1.17838 1.20035 1.22066 1.22418 1.25275 1.25793 1.27716 1.31917 1.33519 1.34004 1.38643 1.44053 1.48095 1.49769 1.52914 1.67237 22.35189 22.52056 22.55449 22.56133 22.59291 22.59579 22.61898 22.65278 22.66890 22.68049 22.68996 22.71016 22.71583 22.73312 22.77341 22.81031 31.57009 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 N 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 -0.087474 0.202419 -0.121011 -0.510746 -0.454748 -0.433558 -0.454920 0.297863 -0.601604 0.320369 -0.370708 -0.647948 -0.376613 -0.443126 -0.699119 -0.285701 -0.242952 0.188942 0.207215 0.237618 0.199883 0.229590 0.230997 0.176207 0.192718 0.206987 0.218411 0.219265 0.189788 0.225701 0.224347 0.188418 0.226518 0.229960 0.234018 0.207342 0.210689 0.217822 0.223041 0.224099 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 N C C C C C C C C C C C C C C C C -0.087474 0.202419 0.067931 -0.065913 -0.025275 -0.026354 -0.055215 0.297863 -0.163928 0.320369 0.044781 -0.008665 -0.146653 -0.209109 -0.063265 -0.062660 -0.018853 0.00000 -2.49000400e-01 3.04789168e-01 -1.33814465e-01 2.04584397e+02 -4.69482086e+00 1.45048351e+02 2.53937773e+00 1.44083642e+01 1.59689842e+02 -9.3436 -0.0006 0.0002 0.0005 13.9617 16.2952 32.8618 62.0982 80.5245 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 32.7813 62.0426 80.4979 96.5619 123.7211 153.7404 186.8539 199.6496 220.6328 233.1472 238.1311 275.1049 279.2946 293.3566 306.7409 340.7046 384.5713 398.1057 439.1243 463.6221 494.9298 520.7187 570.4821 575.0020 606.4291 636.0244 697.3257 741.5118 745.9557 768.0337 790.6469 803.8864 843.2599 864.6706 876.2023 882.1776 903.4140 917.3568 948.3005 974.4576 981.0078 982.5326 984.7258 1025.8731 1040.3847 1045.2245 1049.3321 1060.4595 1095.8934 1100.1151 1103.4693 1112.7375 1127.0954 1141.7596 1152.9994 1167.6086 1174.2148 1192.9119 1202.3797 1206.9470 1216.5924 1223.2182 1245.6018 1257.6610 1281.3997 1285.7410 1294.9078 1299.1263 1315.1540 1327.3458 1338.2883 1345.4070 1351.5971 1358.5583 1376.0258 1391.5174 1433.7848 1437.7790 1455.1372 1456.9158 1463.2816 1465.9241 1471.8645 1475.4027 1476.2614 1478.5041 1486.2480 1487.4490 1500.7218 1585.8523 1611.5491 2838.2901 2847.1889 2874.8534 2955.2847 2958.1514 2970.9712 2972.9386 2990.4813 3002.0584 3007.0485 3012.5495 3016.5872 3033.0029 3034.8802 3055.1172 3068.0869 3069.1395 3070.9977 3074.8967 3110.9343 3118.9995 3135.1496 3156.2738 3.2840 2.9819 2.5923 2.2602 2.8392 2.6414 2.8310 1.5392 1.7236 2.0063 1.2476 2.0694 3.1428 2.7037 2.6843 2.7499 4.0974 2.8353 3.3714 2.8782 3.7012 3.0592 3.2883 3.5305 2.9701 4.0597 3.0971 1.4610 1.5546 1.6561 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