Gaussian 09 GINC-KIMIK2077 CBGUSER 000289909 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:12,10,11,18,16,17,14,15,9,6,7,8,13,3,4,5,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:41ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s8;s2;s13;s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26695.inp" -scrdir="/scratch/" chk=000289909.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 000289909 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 5 4 13 4 5 6 19 7 20 10 11 9 21 22 8 23 24 9 12 25 26 27 28 29 30 31 32 33 34 35 36 14 15 16 37 17 38 18 39 18 40 41 1.433 1.4829 1.5117 1.4456 1.5524 1.5581 1.5309 1.1224 1.5359 1.1171 1.5234 1.5269 1.5319 1.1081 1.1098 1.538 1.1066 1.1093 1.5397 1.5321 1.1178 1.1051 1.1111 1.0939 1.0985 1.1008 1.099 1.097 1.0928 1.0958 1.0953 1.0956 1.4095 1.4075 1.3956 1.0866 1.3947 1.0907 1.3986 1.0892 1.3991 1.0892 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 4 4 4 4 5 5 6 2 2 2 3 3 7 1 1 1 3 3 10 3 3 3 9 9 21 4 4 4 8 8 23 7 7 7 9 9 12 6 6 6 8 8 26 5 5 5 28 28 29 5 5 5 31 31 32 8 8 8 34 34 35 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 5 4 13 13 5 6 19 6 19 19 3 7 20 7 20 20 3 10 11 10 11 11 9 21 22 21 22 22 8 23 24 23 24 24 9 12 25 12 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 108.2515 105.8941 107.8009 117.6501 103.9216 115.0854 106.8555 116.6541 107.2138 106.5263 101.0115 113.8758 106.6429 114.489 110.3095 109.975 105.3201 103.4556 106.0199 116.7194 112.1681 111.9353 114.8245 109.2973 108.3196 109.5653 108.8231 105.6004 111.5473 109.9004 109.6846 110.2855 109.9079 105.3304 109.1091 110.6627 108.8707 110.8579 108.8365 108.4586 111.0473 109.8211 109.8266 110.3612 109.6097 106.0523 111.9708 110.3126 111.5002 107.8886 108.0064 106.9572 110.6679 111.0674 112.152 105.9813 108.6218 108.1129 111.3602 111.4014 111.9241 107.3181 107.1865 107.4007 118.0553 121.4681 120.1413 119.3727 120.5277 120.0891 119.6011 119.59 120.807 120.6458 119.5298 119.8244 120.4952 119.6252 119.8796 119.7431 120.1279 120.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 2 1 1 1 13 13 13 1 1 4 4 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 2 2 2 3 3 3 20 20 20 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 12 12 12 25 25 25 7 7 7 9 9 9 25 25 25 2 2 15 15 2 2 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 5 5 5 4 4 4 4 4 4 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 13 3 10 11 3 7 20 3 7 20 14 15 14 15 2 7 20 2 7 20 2 7 20 1 10 11 1 10 11 1 10 11 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 26 27 8 26 27 8 26 27 9 12 25 9 12 25 9 12 25 6 26 27 6 26 27 6 26 27 34 35 36 34 35 36 34 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 32.8986 159.6402 -11.3323 -134.3494 107.7254 -40.0261 83.2001 -155.3179 -160.5583 -37.3322 84.1498 -176.236 10.4067 -56.7027 129.9401 31.7659 -91.0365 144.2941 160.5473 37.7449 -86.9245 -81.4178 155.7798 31.1104 -13.6068 100.4727 -128.479 -141.425 -27.3455 103.7028 99.3189 -146.6016 -15.5533 -38.829 -162.3959 83.0168 83.326 -40.2409 -154.8282 -157.0485 79.3846 -35.2027 -164.3466 73.0132 -42.3359 -48.8062 -171.4464 73.2045 76.04 -46.6002 -161.9493 -160.8672 -40.7002 77.9897 84.0087 -155.8244 -37.1345 -47.1477 73.0192 -168.2909 -54.0541 63.3752 -175.5245 60.3905 177.8198 -61.08 -166.1782 -48.749 72.3513 50.7906 173.1337 -70.609 174.2147 -63.4422 52.8151 -70.7814 51.5617 167.819 60.2331 -177.5328 -58.4214 -177.3476 -55.1135 63.9979 -61.6487 60.5853 179.6967 -60.9838 176.987 60.5428 176.8998 54.8706 -61.5736 57.6921 -64.3371 179.2187 59.4155 179.1897 -60.5463 -179.3795 -59.6052 60.6588 -59.9447 59.8296 -179.9064 -173.3908 5.4304 0.0579 178.8792 173.2363 -6.2779 0.0156 -179.4986 -0.2325 179.6852 -179.059 0.8587 0.084 -179.8767 179.5921 -0.3685 0.332 -179.9213 -179.5854 0.1613 -0.2565 179.9968 179.7041 -0.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11068 LenP2D= 36206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.23D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00342 0.00383 0.00413 0.00515 0.00599 0.00605 0.00904 0.01478 0.01835 0.01932 0.02046 0.02069 0.02084 0.02104 0.02114 0.02129 0.02132 0.02147 0.02245 0.03397 0.03538 0.03707 0.03811 0.04092 0.04287 0.04467 0.04662 0.04807 0.05085 0.05350 0.05442 0.05505 0.05530 0.05628 0.05655 0.05751 0.05785 0.05859 0.06084 0.06455 0.07272 0.08143 0.08200 0.08223 0.08874 0.09229 0.10297 0.11991 0.13297 0.14381 0.15077 0.15767 0.15872 0.15937 0.15978 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16030 0.16031 0.16088 0.16328 0.16725 0.17170 0.19152 0.19990 0.21902 0.21993 0.23014 0.24043 0.25451 0.26698 0.26765 0.27421 0.27739 0.27984 0.29050 0.29270 0.29583 0.29703 0.30688 0.31283 0.31792 0.31885 0.32292 0.32597 0.32697 0.32800 0.32853 0.32993 0.33138 0.33466 0.33783 0.33867 0.34012 0.34149 0.34194 0.34240 0.34417 0.34537 0.34781 0.34899 0.34906 0.35167 0.35243 0.35657 0.38792 0.41527 0.42128 0.44938 0.45538 0.45905 0.48458 RFO step: Lambda=-9.13437977D-08. 1 2 0.00118780 0.00000076 0.00000053 0.00000043 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 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 2.83975 2.85191 2.82470 2.67422 2.94944 2.99722 2.93312 2.09191 2.92532 2.09044 2.90271 2.91476 2.92568 2.09304 2.09692 2.92330 2.09111 2.09442 2.92328 2.91624 2.10402 2.09399 2.09326 2.08734 2.08697 2.08097 2.08636 2.08655 2.09118 2.09003 2.09073 2.09223 2.69563 2.68966 2.66284 2.07002 2.66529 2.06363 2.67454 2.07178 2.67340 2.07188 2.06940 1.79965 1.79826 1.95132 2.15087 1.81976 1.98911 1.85908 2.07636 1.83887 1.86516 1.75287 1.98679 1.88461 1.99410 1.91436 1.92240 1.82149 1.81832 1.89006 2.04666 1.92670 1.94691 2.01910 1.91370 1.87252 1.92577 1.87740 1.84630 1.95565 1.90967 1.89664 1.92625 1.90779 1.86541 1.90420 1.94130 1.89211 1.95083 1.88401 1.88957 1.94912 1.90212 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-0.00072 0.00078 0.00070 0.00071 0.00082 0.00073 0.00075 0.00069 0.00061 0.00062 0.00037 0.00053 0.00050 0.00039 0.00055 0.00052 0.00052 0.00068 0.00066 -0.00063 -0.00069 -0.00076 -0.00068 -0.00074 -0.00081 -0.00070 -0.00076 -0.00083 0.00028 0.00030 0.00028 0.00007 0.00009 0.00007 0.00017 0.00019 0.00017 0.00011 0.00010 0.00022 0.00002 0.00002 0.00013 0.00007 0.00006 0.00018 0.00003 0.00005 0.00005 0.00012 0.00013 0.00013 0.00008 0.00009 0.00009 -0.00028 -0.00034 -0.00010 -0.00015 0.00021 0.00029 0.00004 0.00012 0.00006 0.00004 0.00012 0.00010 0.00005 0.00004 -0.00003 -0.00004 0.00002 0.00005 0.00005 0.00007 -0.00008 -0.00010 -0.00007 -0.00010 0.00015 0.00017 -0.00015 -0.00016 0.00006 0.00003 -0.00001 -0.00003 0.00018 0.00002 -0.00005 -0.00007 0.00005 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00012 -0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00022 0.00015 0.00008 0.00051 0.00006 0.00008 -0.00011 -0.00001 0.00002 -0.00006 -0.00008 0.00018 0.00016 -0.00005 -0.00008 -0.00011 0.00001 -0.00017 -0.00005 -0.00002 0.00003 0.00017 0.00001 -0.00001 0.00004 -0.00014 0.00010 0.00001 -0.00007 -0.00005 0.00005 0.00001 0.00005 0.00001 -0.00005 0.00012 -0.00007 -0.00003 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00009 0.00000 -0.00013 0.00001 0.00000 0.00004 -0.00015 0.00005 0.00012 0.00002 -0.00007 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00024 -0.00026 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00016 0.00099 -0.00014 -0.00004 -0.00012 -0.00007 -0.00009 0.00001 -0.00073 -0.00076 -0.00066 -0.00014 0.00030 0.00063 0.00107 -0.00011 -0.00025 -0.00001 -0.00002 -0.00015 0.00009 -0.00012 -0.00025 -0.00001 0.00020 -0.00001 0.00024 0.00004 -0.00017 0.00008 0.00011 -0.00010 0.00015 0.00028 0.00048 0.00044 0.00043 0.00063 0.00060 0.00040 0.00060 0.00057 -0.00005 0.00001 0.00000 -0.00007 0.00000 -0.00001 -0.00030 -0.00024 -0.00025 -0.00002 0.00005 0.00001 0.00009 0.00016 0.00012 -0.00009 -0.00003 -0.00006 0.00010 0.00006 0.00020 0.00010 0.00006 0.00020 0.00024 0.00020 0.00034 -0.00016 -0.00015 -0.00020 -0.00029 -0.00028 -0.00033 -0.00029 -0.00029 -0.00033 0.00021 0.00022 0.00025 0.00011 0.00012 0.00015 0.00016 0.00017 0.00019 -0.00012 -0.00010 -0.00007 -0.00021 -0.00020 -0.00017 -0.00021 -0.00020 -0.00017 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00048 0.00033 0.00004 -0.00011 -0.00034 -0.00045 0.00008 -0.00002 -0.00014 -0.00009 0.00001 0.00006 -0.00011 -0.00006 0.00000 0.00005 0.00011 0.00007 0.00007 0.00002 0.00001 0.00006 -0.00004 0.00001 0.00012 0.00035 -0.00032 -0.00027 0.00001 -0.00017 0.00000 0.00000 0.00014 0.00003 0.00006 -0.00007 0.00011 -0.00001 -0.00006 0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 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0.00042 0.00010 0.00069 0.00036 0.00004 0.00063 -0.00044 -0.00073 -0.00042 -0.00071 -0.00100 -0.00070 -0.00073 -0.00102 -0.00071 0.00073 0.00104 0.00091 0.00098 0.00129 0.00116 0.00098 0.00129 0.00116 -0.00068 -0.00044 -0.00065 -0.00057 -0.00033 -0.00053 -0.00100 -0.00076 -0.00096 0.00077 0.00074 0.00072 0.00091 0.00089 0.00087 0.00060 0.00058 0.00056 0.00047 0.00059 0.00071 0.00049 0.00061 0.00072 0.00076 0.00089 0.00100 -0.00079 -0.00084 -0.00096 -0.00097 -0.00102 -0.00114 -0.00100 -0.00104 -0.00117 0.00049 0.00052 0.00053 0.00018 0.00022 0.00022 0.00033 0.00036 0.00037 -0.00001 0.00000 0.00014 -0.00019 -0.00019 -0.00004 -0.00014 -0.00014 0.00001 0.00006 0.00008 0.00008 0.00015 0.00016 0.00017 0.00012 0.00014 0.00014 0.00021 -0.00001 -0.00006 -0.00027 -0.00013 -0.00016 0.00013 0.00010 -0.00008 -0.00006 0.00013 0.00015 -0.00007 -0.00002 -0.00004 0.00001 0.00014 0.00011 0.00012 0.00009 -0.00006 -0.00004 -0.00011 -0.00009 2.83987 2.85226 2.82438 2.67395 2.94945 2.99705 2.93312 2.09191 2.92546 2.09048 2.90277 2.91469 2.92579 2.09304 2.09686 2.92334 2.09109 2.09438 2.92326 2.91626 2.10403 2.09400 2.09328 2.08737 2.08695 2.08093 2.08637 2.08652 2.09123 2.09003 2.09073 2.09224 2.69578 2.68961 2.66281 2.07002 2.66532 2.06366 2.67458 2.07179 2.67340 2.07189 2.06940 1.79955 1.79847 1.95146 2.15148 1.81986 1.98927 1.85878 2.07630 1.83888 1.86519 1.75279 1.98710 1.88491 1.99411 1.91426 1.92201 1.82148 1.81806 1.89001 2.04673 1.92680 1.94700 2.01906 1.91373 1.87265 1.92555 1.87749 1.84634 1.95524 1.90963 1.89694 1.92630 1.90786 1.86546 1.90421 1.94148 1.89198 1.95075 1.88404 1.88956 1.94934 1.90206 1.93717 1.91938 1.89442 1.85936 1.93291 1.91147 1.94859 1.88355 1.90085 1.88470 1.91311 1.93259 1.93434 1.89470 1.89504 1.89317 1.94298 1.94342 1.93203 1.88374 1.87810 1.88091 2.08797 2.11242 2.07966 2.09616 2.09845 2.08846 2.09273 2.07755 2.11290 2.10953 2.07897 2.09468 2.11353 2.07751 2.09215 2.07474 2.10335 2.10509 0.83531 -3.10272 -0.46395 -2.62002 1.58885 -0.84084 1.29808 -2.84488 -3.06539 -0.92647 1.21377 -2.84316 0.38408 -0.68598 2.54126 0.53111 -1.60288 2.51284 2.82269 0.68870 -1.47876 -1.40838 2.74081 0.57335 -0.04259 1.95750 -2.06991 -2.28215 -0.28206 1.97371 1.91130 -2.37180 -0.11602 -0.67733 -2.86806 1.41777 1.48122 -0.70951 -2.70687 -2.72575 1.36671 -0.63065 -2.89155 1.24959 -0.78156 -0.89143 -3.03347 1.21857 1.27188 -0.87016 -2.90131 -3.12731 -1.05202 1.03448 1.15389 -3.05400 -0.96750 -1.09230 0.98299 3.06949 -0.96069 1.12922 -3.05214 1.02342 3.11333 -1.06803 -2.95144 -0.86153 1.24030 0.85627 2.98039 -1.26041 3.04094 -1.11813 0.92426 -1.23619 0.88793 2.93031 1.04962 -3.07356 -0.99794 -3.10100 -0.94100 1.13462 -1.05404 1.10596 -3.10160 -1.02253 -3.13662 1.11876 3.10615 0.99206 -1.03575 1.03005 -1.08404 -3.11185 1.03072 3.13371 -1.05746 -3.11918 -1.01619 1.07583 -1.04635 1.05664 -3.13453 -3.05031 0.07472 0.00726 3.13228 3.05142 -0.09475 -0.00493 3.13209 -0.00517 3.13775 -3.13029 0.01263 0.00048 3.13935 -3.13645 0.00242 0.00067 -3.13894 3.14092 0.00132 0.00169 3.14129 -3.13715 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000013 0.005219 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.865264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 5 4 13 4 5 6 19 7 20 10 11 9 21 22 8 23 24 9 12 25 26 27 28 29 30 31 32 33 34 35 36 14 15 16 37 17 38 18 39 18 40 41 1.5027 1.5092 1.4948 1.4151 1.5608 1.5861 1.5521 1.107 1.548 1.1062 1.536 1.5424 1.5482 1.1076 1.1096 1.5469 1.1066 1.1083 1.5469 1.5432 1.1134 1.1081 1.1077 1.1046 1.1044 1.1012 1.1041 1.1042 1.1066 1.106 1.1064 1.1072 1.4265 1.4233 1.4091 1.0954 1.4104 1.092 1.4153 1.0963 1.4147 1.0964 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 2 1 1 4 4 4 4 5 5 6 2 2 2 3 3 7 1 1 1 3 3 10 3 3 3 9 9 21 4 4 4 8 8 23 7 7 7 9 9 12 6 6 6 8 8 26 5 5 5 28 28 29 5 5 5 31 31 32 8 8 8 34 34 35 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 5 4 13 13 5 6 19 6 19 19 3 7 20 7 20 20 3 10 11 10 11 11 9 21 22 21 22 22 8 23 24 23 24 24 9 12 25 12 25 25 8 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 103.1124 103.0329 111.8025 123.2355 104.2646 113.9675 106.5174 118.9665 105.3596 106.8657 100.4322 113.8347 107.9802 114.2535 109.6846 110.1455 104.3635 104.1821 108.2927 117.2647 110.3917 111.5495 115.6858 109.6472 107.2874 110.3387 107.5671 105.7854 112.0506 109.416 108.6694 110.3658 109.308 106.8802 109.1028 111.2283 108.4099 111.7741 107.946 108.2646 111.6761 108.9832 110.9921 109.9794 108.5418 106.5377 110.7455 109.5242 111.6512 107.9189 108.907 107.9813 109.6218 110.7204 110.8307 108.5524 108.584 108.4696 111.326 111.3484 110.6958 107.9295 107.6077 107.7694 119.6249 121.0376 119.1594 120.0988 120.2346 119.6601 119.9038 119.0344 121.0612 120.8676 119.1166 120.0158 121.0931 119.0367 119.87 118.8762 120.5116 120.6121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 2 2 2 1 1 1 13 13 13 1 1 4 4 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 2 2 2 3 3 3 20 20 20 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 12 12 12 25 25 25 7 7 7 9 9 9 25 25 25 2 2 15 15 2 2 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 5 5 5 4 4 4 4 4 4 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 13 3 10 11 3 7 20 3 7 20 14 15 14 15 2 7 20 2 7 20 2 7 20 1 10 11 1 10 11 1 10 11 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 26 27 8 26 27 8 26 27 9 12 25 9 12 25 9 12 25 6 26 27 6 26 27 6 26 27 34 35 36 34 35 36 34 35 36 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 47.8739 -177.8186 -26.6119 -150.148 90.9997 -48.1728 74.372 -162.9974 -175.579 -53.0341 69.5964 -162.8722 22.0197 -39.3331 145.5587 30.4134 -91.8369 143.9431 161.7041 39.4538 -84.7662 -80.715 157.0346 32.8147 -2.4147 112.1986 -118.573 -130.7166 -16.1033 113.1251 109.5511 -135.8356 -6.6072 -38.85 -164.3873 81.1797 84.8115 -40.7258 -155.1587 -156.2301 78.2327 -36.2003 -165.6346 71.6214 -44.7428 -51.0425 -173.7865 69.8493 72.9309 -49.8132 -166.1774 -179.2255 -60.3187 59.23 66.0607 -175.0325 -55.4838 -62.6188 56.288 175.8367 -55.0704 64.6658 -174.915 58.6097 178.3459 -61.2349 -169.1486 -49.4125 71.0068 49.1061 170.8118 -72.1612 174.2887 -64.0055 53.0215 -70.7713 50.9344 167.9614 60.1109 -176.132 -57.208 -177.685 -53.9279 64.9961 -60.4108 63.3463 -177.7297 -58.5863 -179.7151 64.0918 177.9802 56.8514 -59.3416 59.0256 -62.1032 -178.2962 59.0524 179.5442 -60.5925 -178.7242 -58.2324 61.6309 -59.9586 60.5332 -179.6035 -174.7815 4.2815 0.4189 179.4819 174.8409 -5.4195 -0.2897 179.4499 -0.2918 179.7832 -179.3601 0.7148 0.0313 179.8723 -179.703 0.138 0.0304 -179.8543 179.9547 0.0701 0.1007 179.9852 -179.739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,10,11,18,16,17,14,15,9,6,7,8,13,3,4,5,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:41ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s8;s2;s13;s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432990 0.000000 2.418216 2.364622 0.000000 2.350538 1.511656 1.552379 0.000000 1.482948 2.362981 1.558099 2.449782 0.000000 3.732185 3.768895 1.530864 2.601641 2.628929 0.000000 3.129397 2.554141 2.597229 1.535913 3.300144 2.977564 0.000000 4.303232 3.888869 2.985137 2.541549 3.986715 2.532143 1.537963 0.000000 4.218024 4.238627 2.580619 2.980859 3.417074 1.531939 2.507276 1.539704 0.000000 2.360361 3.477494 2.623537 3.422532 1.523417 2.999989 3.661888 4.106366 3.266696 0.000000 2.404230 3.280129 2.560166 3.634564 1.526898 3.570148 4.740786 5.381387 4.680286 2.527864 0.000000 5.412176 5.068802 4.446042 3.895060 5.235736 3.889325 2.524967 1.532070 2.529373 5.033978 6.701386 0.000000 2.325926 1.445635 3.713148 2.530462 3.603528 4.983041 2.935272 4.460408 5.131003 4.413525 4.545682 5.322790 0.000000 3.644332 2.448120 4.502099 3.067248 4.767324 5.659652 3.317034 4.739840 5.727983 5.648832 5.701975 5.487190 1.409513 0.000000 2.633825 2.489008 4.637183 3.688270 4.085333 5.874768 3.855641 5.369294 5.908905 4.570513 4.938300 6.031420 1.407474 2.441317 0.000000 4.744601 3.726170 5.857778 4.416700 5.998323 6.982395 4.421153 5.820295 6.908921 6.747187 6.918109 6.312837 2.421631 1.395641 2.800800 0.000000 4.028216 3.753546 5.961149 4.864736 5.476809 7.155826 4.834504 6.338337 7.057584 5.882009 6.309397 6.786284 2.421867 2.804167 1.394696 2.419770 0.000000 4.904521 4.240476 6.481259 5.164742 6.300286 7.641839 5.075036 6.538317 7.501701 6.852395 7.183931 6.915840 2.800011 2.427711 2.425555 1.398590 1.399148 0.000000 2.983235 2.752093 1.122443 2.163386 2.173170 2.140324 3.488411 3.840883 3.473208 3.474051 2.512187 5.358812 4.170524 4.829813 5.190819 6.217969 6.499905 6.941745 0.000000 3.266792 2.121382 2.204895 1.117085 3.364061 3.093164 2.186125 2.930198 3.583610 4.473182 4.304987 4.283958 2.961129 3.028476 4.303419 4.387745 5.340303 5.380797 2.336073 0.000000 4.107821 4.458968 2.166224 3.521725 2.747514 1.108071 3.937896 3.488878 2.170617 2.841281 3.369510 4.693641 5.735500 6.559702 6.482755 7.879962 7.816034 8.437892 2.597918 4.085849 0.000000 4.549992 4.323334 2.154819 3.027744 3.514852 1.109808 3.503756 2.853554 2.162317 4.082308 4.247612 4.219364 5.543765 6.008913 6.595569 7.355921 7.837797 8.174350 2.291439 3.124340 1.766613 0.000000 3.777276 2.919890 3.538242 2.177296 4.236395 3.997312 1.106587 2.184021 3.477748 4.665533 5.622721 2.737307 2.819936 2.755791 3.782610 3.679172 4.493215 4.454422 4.284070 2.438657 5.004655 4.367417 0.000000 2.814247 2.687900 2.958412 2.176580 3.131964 3.375562 1.109333 2.181247 2.760165 3.120484 4.640708 2.776276 2.886679 3.587257 3.410629 4.537011 4.399525 4.884897 3.986278 3.086758 4.130053 4.150589 1.761890 0.000000 4.895184 4.236876 3.243042 2.765204 4.538506 2.748256 2.174145 1.117816 2.175220 4.920627 5.789115 2.163612 4.865254 4.904043 5.963065 6.020561 6.902607 6.932186 3.823828 2.715044 3.785217 2.617553 2.538958 3.098232 0.000000 5.299508 5.320564 3.518370 4.003777 4.393092 2.171688 3.476499 2.185413 1.105113 4.124376 5.534595 2.741444 6.210004 6.730250 6.996136 7.890511 8.115626 8.519566 4.265216 4.461660 2.527534 2.440392 4.334383 3.758646 2.542652 0.000000 3.985280 4.322467 2.927238 3.355323 3.237495 2.176203 2.747484 2.180223 1.111050 2.620036 4.560244 2.785796 5.112817 5.902108 5.638593 7.000567 6.781068 7.391502 3.958048 4.195801 2.461942 3.079111 3.750993 2.533095 3.098021 1.770519 0.000000 3.325918 4.414252 3.099215 4.209364 2.182728 3.093961 4.486557 4.636611 3.485048 1.093875 2.710368 5.550833 5.457855 6.667049 5.646766 7.807274 6.963797 7.941952 3.794658 5.178583 2.540575 4.120424 5.548314 4.040480 5.387039 4.118193 2.853764 0.000000 2.439300 3.772078 3.521596 4.085641 2.165477 4.078799 4.269948 4.927378 4.244223 1.098475 2.888138 5.712459 4.459053 5.801524 4.274541 6.751251 5.506990 6.633890 4.313999 5.166608 3.926841 5.155728 5.151885 3.529217 5.807547 5.111711 3.480870 1.772397 0.000000 2.770554 3.603741 2.759797 3.256414 2.182151 2.826633 3.034692 3.320397 2.567994 1.100795 3.483132 4.047361 4.367814 5.478399 4.577561 6.528463 5.799622 6.671094 3.804042 4.329163 2.891676 3.927534 4.035517 2.388969 4.267944 3.426049 1.729440 1.775602 1.767411 0.000000 2.601824 3.100394 2.817234 3.643385 2.173449 4.051783 4.974675 5.745344 5.260181 3.470758 1.099035 7.144887 4.352131 5.373435 4.870287 6.586550 6.187045 6.941292 2.413695 4.083022 4.038946 4.531844 5.720026 5.031705 6.000712 6.146800 5.300374 3.776572 3.786578 4.327615 0.000000 2.683834 3.830841 3.518220 4.440879 2.176946 4.490542 5.417111 6.157516 5.440711 2.709046 1.097015 7.368517 4.888732 6.161193 4.976265 7.254747 6.289217 7.317268 3.589329 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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 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 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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|41 H 1S|2S 1.13249 0.85911 0.95506 0.95263 1.03710 1.17329 1.16746 0.26181 0.37810 0.37155 1.15966 0.83033 0.86150 0.83832 0.93782 0.91497 1.06526 0.07001 0.13047 0.26999 1.17430 0.81397 0.71841 0.63856 0.87210 0.85934 0.89815 0.04782 0.03947 0.12101 1.17440 0.81395 0.73156 0.61773 0.79427 0.86062 0.92350 0.06980 0.06705 0.19928 1.17451 0.81385 0.75408 0.43252 0.69386 0.90548 0.90223 -0.01982 0.02123 -0.02445 1.17426 0.81418 0.72099 0.64789 0.87535 0.89671 0.90029 0.13968 0.13935 0.15184 1.17425 0.81411 0.71987 0.64882 0.89148 0.89145 0.89531 0.11758 0.14759 0.15580 1.17431 0.81414 0.72234 0.54245 0.85866 0.86958 0.89187 0.01127 -0.00373 0.08020 1.17428 0.81417 0.72084 0.64810 0.90065 0.87683 0.88839 0.18068 0.10707 0.15097 1.17420 0.81421 0.72699 0.69314 0.92437 0.93557 0.87412 0.21720 0.22629 0.15634 1.17422 0.81422 0.72961 0.68292 0.92816 0.87890 0.92296 0.23425 0.15402 0.23954 1.17422 0.81426 0.72503 0.70830 0.92421 0.89813 0.90015 0.24063 0.18958 0.19897 1.17438 0.81395 0.76849 0.33711 0.83459 0.86483 0.88367 -0.04944 0.03063 -0.04348 1.17430 0.81410 0.74876 0.50952 0.90170 0.86525 0.88082 0.09521 0.18059 0.20773 1.17431 0.81408 0.74872 0.53791 0.89709 0.88358 0.86264 0.06958 0.22929 0.18333 1.17439 0.81412 0.75453 0.51059 0.89124 0.85932 0.87101 0.04765 0.19987 0.10662 1.17439 0.81411 0.75531 0.51155 0.89418 0.84982 0.87486 0.05575 0.10118 0.17371 1.17435 0.81417 0.75170 0.51964 0.90877 0.85549 0.86755 0.17097 0.12292 0.08074 0.51233 0.25369 0.51362 0.24857 0.51412 0.28409 0.51421 0.27585 0.51482 0.24191 0.51115 0.26859 0.51453 0.29137 0.51619 0.27194 0.51630 0.27972 0.51419 0.27655 0.50979 0.24807 0.51640 0.26236 0.51081 0.24455 0.51291 0.25714 0.51500 0.27282 0.51502 0.26192 0.51554 0.26568 0.51473 0.26881 0.52092 0.24062 0.51248 0.21196 0.52017 0.25580 0.51990 0.25558 0.52052 0.25274 -3.2847 0.9406 -0.2587 3.4265 -105.5697 -108.0979 -107.1907 4.4969 3.1822 -4.6024 1.3831 -1.1452 -0.2379 4.4969 3.1822 -4.6024 50.5034 -10.8843 4.5091 11.9271 7.2015 12.4028 17.5674 -2.8109 -1.8004 -9.3887 -3885.1199 -1924.2205 -624.1733 -22.9787 38.2128 -77.4567 -66.3012 -20.0632 -61.4527 -958.7964 -759.7427 -420.2670 -45.1734 -20.9460 -34.6295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,10,11,18,16,17,14,15,9,6,7,8,13,3,4,5,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:41ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s8;s2;s13;s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502730 0.000000 2.445560 2.348452 0.000000 2.346405 1.494766 1.560777 0.000000 1.509167 2.358975 1.586061 2.484258 0.000000 3.731942 3.767365 1.552142 2.610236 2.703557 0.000000 3.013159 2.549662 2.611000 1.548014 3.344987 2.984158 0.000000 4.220285 3.897651 3.031078 2.566602 4.076477 2.561084 1.546946 0.000000 4.172025 4.262719 2.624728 3.007479 3.531290 1.548204 2.520386 1.546933 0.000000 2.402695 3.619040 2.665924 3.586780 1.536048 3.065264 3.901572 4.353217 3.479299 0.000000 2.473440 3.132086 2.568946 3.572218 1.542426 3.707188 4.734209 5.468039 4.854458 2.545386 0.000000 5.306013 5.093204 4.504718 3.932636 5.343462 3.935421 2.550159 1.543206 2.558431 5.337770 6.819764 0.000000 2.416704 1.415135 3.727988 2.560399 3.656028 5.061024 3.126774 4.638764 5.320074 4.751682 4.339330 5.572000 0.000000 3.736952 2.456242 4.477802 3.056673 4.805701 5.663422 3.452964 4.835878 5.824873 5.955750 5.493853 5.657153 1.426467 0.000000 2.758188 2.470914 4.738058 3.791541 4.217270 6.093686 4.181545 5.722399 6.296820 5.080172 4.752600 6.499754 1.423305 2.457457 0.000000 4.861986 3.743045 5.870277 4.446396 6.076575 7.050519 4.652347 6.025011 7.114151 7.157497 6.702049 6.635622 2.456921 1.409114 2.826734 0.000000 4.162628 3.751712 6.069253 4.975186 5.626489 7.397384 5.209872 6.750112 7.501340 6.453016 6.114907 7.359456 2.452890 2.821595 1.410412 2.436862 0.000000 5.048603 4.262929 6.561888 5.256845 6.435597 7.827432 5.422580 6.896948 7.874324 7.385928 6.981904 7.434845 2.850677 2.456641 2.459985 1.415304 1.414702 0.000000 3.066001 2.718454 1.106991 2.154967 2.161281 2.152109 3.490532 3.875813 3.499718 3.430218 2.450333 5.404807 4.073659 4.709296 5.130870 6.096850 6.425622 6.851069 0.000000 3.305726 2.116339 2.196109 1.106216 3.382063 3.066034 2.190800 2.925591 3.565182 4.595441 4.202279 4.293108 2.908869 2.932007 4.294803 4.307966 5.321523 5.344836 2.325345 0.000000 4.143131 4.477061 2.189051 3.540330 2.840814 1.107592 3.953464 3.519787 2.194471 2.844916 3.598570 4.745670 5.833966 6.582758 6.733717 7.969755 8.093739 8.652855 2.608230 4.063655 0.000000 4.555799 4.287950 2.159646 3.003829 3.569191 1.109640 3.489105 2.865050 2.159923 4.127501 4.343292 4.250536 5.538411 5.919069 6.712515 7.309811 7.960510 8.236322 2.299308 3.059035 1.768258 0.000000 3.647774 2.899778 3.550373 2.181677 4.262905 4.008948 1.106568 2.192941 3.491212 4.903440 5.567273 2.755412 2.984415 2.904808 4.050461 3.926173 4.826558 4.791777 4.288492 2.458552 5.022351 4.359338 0.000000 2.617640 2.686402 2.927384 2.173279 3.132883 3.341896 1.108322 2.180646 2.752386 3.354263 4.619701 2.815150 3.188087 3.836760 3.905940 4.922122 4.973797 5.421361 3.944510 3.084560 4.107074 4.105672 1.779076 0.000000 4.835637 4.223726 3.281619 2.771623 4.612909 2.771993 2.172693 1.113399 2.166575 5.123524 5.841124 2.167518 4.954364 4.904828 6.195053 6.101548 7.170392 7.147115 3.860042 2.693893 3.805783 2.627183 2.545765 3.090104 0.000000 5.262720 5.334936 3.551320 4.015310 4.512004 2.177362 3.489908 2.189120 1.108090 4.331709 5.734499 2.783186 6.388643 6.802954 7.394461 8.079821 8.578833 8.898615 4.276384 4.414877 2.546234 2.419405 4.347942 3.769177 2.514129 0.000000 3.954660 4.397179 2.998763 3.415611 3.399088 2.202881 2.772059 2.170213 1.107708 2.915760 4.811591 2.780426 5.398740 6.092955 6.160802 7.322033 7.376984 7.904947 4.009852 4.210442 2.506964 3.086554 3.767962 2.541038 3.078376 1.775852 0.000000 3.392174 4.463229 2.985955 4.217410 2.186666 2.965503 4.579008 4.716904 3.537470 1.104572 2.825122 5.722079 5.702998 6.844232 6.123629 8.105522 7.511981 8.412017 3.589456 5.118136 2.356393 3.956001 5.648366 4.167003 5.398408 4.170433 3.044609 0.000000 2.625095 4.059949 3.594571 4.370054 2.170936 4.159442 4.691667 5.315563 4.535073 1.104376 2.755567 6.201592 5.013779 6.340456 5.036065 7.424282 6.355983 7.446759 4.257804 5.400315 3.896302 5.206432 5.598952 3.997034 6.130851 5.386298 3.870562 1.786157 0.000000 2.646114 3.754006 2.919428 3.518775 2.195508 3.052242 3.378195 3.724785 2.944849 1.101200 3.511279 4.478752 4.747769 5.857392 5.103306 7.018553 6.407122 7.270272 3.899166 4.579502 3.027901 4.159780 4.362081 2.668178 4.647105 3.801953 2.146602 1.794714 1.784137 0.000000 2.669341 2.836118 2.785922 3.471140 2.177551 4.138276 4.841736 5.712457 5.340265 3.489749 1.104054 7.126644 3.923239 4.951042 4.415704 6.116200 5.695966 6.447898 2.364043 3.873123 4.240020 4.582139 5.521393 4.894447 5.936510 6.250457 5.455027 3.862453 3.713523 4.338207 0.000000 2.765117 3.727367 3.539061 4.411953 2.191658 4.627033 5.439517 6.267145 5.632811 2.724741 1.104156 7.515845 4.736748 6.018966 4.826090 7.105248 6.136980 7.171423 3.543415 5.131892 4.420134 5.360441 6.241039 5.134101 6.754406 6.527433 5.406666 3.067376 2.473843 3.743290 1.792715 0.000000 3.446969 4.007376 2.827205 4.134543 2.194904 3.599375 5.292642 5.757504 4.920085 2.898230 1.106607 7.149556 5.302357 6.359557 5.825663 7.625619 7.190911 8.002340 2.505444 4.654768 3.233485 4.108047 6.206844 5.268889 6.041647 5.640600 4.961582 2.740603 3.243032 3.906135 1.795062 1.793856 0.000000 5.721038 5.296160 5.110111 4.230811 5.980115 4.755084 2.809017 2.201393 3.525787 6.137563 7.434321 1.105994 5.519614 5.357202 6.453360 6.169574 7.132374 7.020204 5.944435 4.428178 5.664620 4.969354 2.556791 3.190180 2.520481 3.799836 3.800784 6.630227 6.948894 5.298507 7.611926 8.134040 7.855289 0.000000 6.213838 6.028743 5.117901 4.758847 6.054773 4.244797 3.520412 2.201955 2.813580 5.949930 7.489952 1.106364 6.604541 6.659781 7.572725 7.658388 8.456194 8.509655 5.953564 5.028737 4.942653 4.407798 3.783885 3.826103 2.524767 2.581767 3.133457 6.157320 6.868786 5.104495 7.847545 8.225961 7.683314 1.789035 0.000000 5.155029 5.218172 4.761326 4.269719 5.285530 4.273373 2.812194 2.194295 2.830926 5.022661 6.817365 1.107160 5.648500 5.927091 6.367259 6.845366 7.224599 7.453934 5.775573 4.855030 4.939226 4.822378 3.095805 2.623848 3.097536 3.153731 2.597754 5.470032 5.763769 4.033987 7.236789 7.374927 7.210404 1.786015 1.788157 0.000000 4.128119 2.693778 4.234082 2.779833 4.916784 5.264226 3.226077 4.381635 5.450688 6.125902 5.636340 5.277157 2.192798 1.095410 3.454013 2.170989 3.916920 3.444201 4.373660 2.298119 6.259065 5.333927 2.653579 3.904391 4.223732 6.336486 5.906286 6.898745 6.676734 6.012986 5.077759 6.329511 6.361501 4.951488 6.187016 5.742213 0.000000 2.374058 2.697219 4.688054 4.059342 3.818893 6.033544 4.477909 5.958670 6.287519 4.490486 4.262427 6.758536 2.174172 3.443208 1.092028 3.918707 2.184294 3.452993 5.129129 4.752427 6.514742 6.777806 4.579752 3.996549 6.553457 7.393909 6.002661 5.546153 4.250056 4.608996 4.099083 4.124401 5.363935 6.867394 7.806030 6.498457 4.352830 0.000000 5.840587 4.618423 6.582534 5.108078 6.969736 7.666479 5.243140 6.471991 7.684676 8.081821 7.603043 6.995327 3.445163 2.165868 3.923042 1.096338 3.434241 2.181154 6.751467 4.777623 8.645445 7.800956 4.390339 5.652494 6.401487 8.577290 7.992931 8.991358 8.420376 7.905260 6.970504 8.079140 8.470474 6.394984 7.959229 7.316495 2.484682 5.014985 0.000000 4.782393 4.632421 6.898374 5.915146 6.261473 8.229911 6.107032 7.642329 8.315834 6.945149 6.664860 8.184545 3.441002 3.917960 2.166207 3.433409 1.096391 2.179087 7.276921 6.343894 8.849872 8.865517 5.772615 5.732344 8.141179 9.402190 8.082783 8.021074 6.683449 6.918355 6.306498 6.514728 7.765527 7.982252 9.287770 7.939147 5.013304 2.506111 4.345402 0.000000 6.111909 5.357715 7.653873 6.328816 7.517444 8.904353 6.423908 7.867534 8.903583 8.435223 8.034835 8.301097 3.945754 3.448792 3.452161 2.185419 2.185946 1.095077 7.931897 6.372924 9.740668 9.297119 5.716904 6.410799 8.099338 9.912029 8.922864 9.474683 8.450881 8.295867 7.480197 8.178286 9.064005 7.799744 9.370147 8.304860 4.346939 4.359566 2.519726 2.518396 0.000000 0.6250823 0.3016698 0.2324921 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 11012 LenP2D= 35820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.68D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 222 222 222 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.001835672153 -752.109089953828 -0.107254281675 -752.355336062538 -0.246246108710 -752.373779902090 -0.018443839552 -752.397403726425 -0.023623824335 -752.398304551271 -0.000900824845 -752.398375471150 -0.000070919879 -752.398391890469 -0.000016419319 -752.398829896360 -0.000438005891 -752.398830540693 -0.000000644334 -752.398830612029 -0.000000071336 -752.398830870690 -0.000000258661 -752.398830887110 -0.000000016420 -752.398830887735 -0.000000000625 -752.398830887863 -0.000000000128 -752.398830887873 -0.000000000011 -752.398830887886 -0.000000000012 -752.398830888 17 7.491112256369e+02 -4.560609151510e+03 1.653553353203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29231392e+00 3.70048047e-01 -1.01785925e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 -0.003298073 -0.017470612 0.025578183 0.019440875 0.026421573 -0.015388857 0.004729576 -0.004827088 -0.014524057 0.004000839 0.002650901 -0.009538274 0.000810267 -0.007449854 -0.000785046 -0.010506437 -0.002311964 -0.002494191 0.003228769 0.002314595 0.001877926 -0.001676776 0.002264428 0.002946192 -0.003163636 0.003129484 0.002641832 -0.003642865 0.004277715 0.008552689 0.002282697 -0.006006210 -0.003061258 0.000226532 0.003584253 -0.002457499 -0.013899865 -0.008943616 -0.014291689 -0.000751753 0.001735349 -0.002611478 -0.007292169 -0.010087861 0.004947890 0.000946538 0.008393030 -0.006172630 0.005507450 -0.000517751 0.006153522 0.011218375 0.002308627 0.005082979 0.002647750 0.001465221 0.008847805 -0.002319250 -0.002220441 0.006312473 -0.000285289 -0.000824584 -0.001148118 0.000438374 0.000803441 0.001015458 -0.000531648 -0.000240452 -0.001112885 -0.001511116 -0.000729488 -0.000122782 -0.000020846 -0.001941413 0.002551232 -0.001505242 0.001081239 -0.001141436 -0.001536265 0.006394484 -0.003102455 -0.007242429 -0.003143658 -0.000339890 0.002700459 -0.003829906 -0.000280291 0.002766195 -0.003804883 0.001577775 0.000926351 0.002639166 -0.003838420 0.000268431 -0.002490417 0.005382275 -0.008650487 -0.001199961 -0.002184500 0.005026470 0.004752360 -0.001325194 -0.006813525 0.002989899 -0.000289734 0.001259364 -0.004140812 0.006054009 -0.002961623 0.001412335 -0.005100837 -0.000305620 -0.000248048 -0.000654545 0.001748843 0.003649106 -0.002642777 0.002035436 -0.001907678 0.003772150 0.005705322 0.002069491 0.001314452 0.026421573 0.006256904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.412931272521 -752.412959720272 -0.000028447751 -752.412958250024 0.000001470248 -752.412960119496 -0.000001869472 -752.412960145618 -0.000000026123 -752.412960153306 -0.000000007688 -752.412960153996 -0.000000000690 -752.412960154024 -0.000000000028 -752.412960154047 -0.000000000022 -752.412960154 9 7.484306378343e+02 -4.517872422647e+03 1.632619964885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782873 -14.043914 -9.960758 -9.938814 -9.933753 -9.910481 -9.902815 -9.900861 -9.894925 -9.893587 -9.892626 -9.892467 -9.888551 -9.887598 -9.886083 -9.885934 -9.882281 -9.881914 -0.966737 -0.807193 -0.765520 -0.746411 -0.715018 -0.680897 -0.675187 -0.660787 -0.627928 -0.624763 -0.610975 -0.566396 -0.542537 -0.535844 -0.510668 -0.505071 -0.483478 -0.464660 -0.432738 -0.424985 -0.420844 -0.404466 -0.401575 -0.397702 -0.381900 -0.377770 -0.372855 -0.363953 -0.361031 -0.349862 -0.344544 -0.339588 -0.336556 -0.330819 -0.320100 -0.317032 -0.314182 -0.305585 -0.301876 -0.297687 -0.288535 -0.286594 -0.275990 -0.266393 -0.264237 -0.252674 -0.216367 -0.211524 -0.152382 -0.024015 -0.016545 0.016891 0.063732 0.070035 0.081958 0.089742 0.094182 0.103187 0.108107 0.108343 0.120265 0.123250 0.126291 0.131444 0.136631 0.140027 0.145192 0.148355 0.155557 0.157255 0.158928 0.164511 0.170691 0.171757 0.176318 0.178012 0.187330 0.189390 0.198400 0.200922 0.209682 0.216714 0.220974 0.225341 0.229234 0.238241 0.239243 0.244066 0.250549 0.262409 0.268474 0.269955 0.278957 0.284326 0.295387 0.299640 0.305973 0.313154 0.317173 0.326499 0.334157 0.340537 0.346846 0.355381 0.363170 0.368183 0.370414 0.375849 0.378923 0.388470 0.397383 0.402722 0.407018 0.409720 0.416747 0.426121 0.426875 0.430413 0.435513 0.443508 0.452154 0.463599 0.468584 0.484901 0.489974 0.494913 0.500746 0.510119 0.525568 0.538829 0.560536 0.564616 0.586850 0.604756 0.619744 0.630346 0.640358 0.663005 0.668754 0.675656 0.715716 0.730205 0.749035 0.767860 0.782345 0.828405 0.855305 0.869314 0.881253 0.894499 0.909594 0.921073 0.941071 0.956682 0.968400 0.981948 1.000689 1.011826 1.026351 1.038235 1.039947 1.057490 1.063705 1.071199 1.076919 1.091081 1.098390 1.115681 1.130225 1.132092 1.141881 1.149292 1.161679 1.173421 1.201373 1.222057 1.233757 1.245212 1.254989 1.279484 1.305858 1.327794 1.350258 1.376815 1.416701 1.459074 1.500008 1.518955 1.624115 1.837082 22.315765 22.472910 22.519426 22.564901 22.571509 22.596050 22.613563 22.647637 22.654409 22.659115 22.667238 22.684188 22.687066 22.701823 22.722586 22.785220 31.564689 41.561260 29.117180 22.046599 15.960779 15.957803 15.955717 15.956823 15.959167 15.957710 15.956066 15.955044 15.957473 15.956211 15.955295 15.956197 15.956249 15.954933 15.955536 15.956784 2.261964 1.952940 1.410515 1.530616 1.527118 1.553195 1.435917 1.611380 1.434117 1.601249 1.410493 1.432095 1.442442 1.527260 1.538860 1.234639 1.467671 1.240402 1.001359 1.253121 1.290079 1.021643 1.231318 1.191955 1.339065 1.245503 1.083678 1.069584 1.195941 1.205258 1.298973 1.257596 1.119143 1.164465 1.263447 1.212313 1.285325 1.274934 1.375691 1.386151 1.343028 1.380137 1.356995 1.543453 1.419628 1.491851 1.667183 1.239430 1.922631 1.371560 1.724253 2.749006 1.510127 1.313956 1.076716 1.359062 1.364375 1.362359 1.333492 1.214647 1.292187 1.225948 1.129055 1.270334 1.193398 1.171578 1.194125 1.378340 1.278050 1.178599 1.273125 1.093156 1.250795 1.312058 1.226686 1.099007 1.205638 1.230302 1.419395 1.388429 1.396777 1.353173 1.208525 1.230002 1.307113 1.304377 1.441541 1.396784 1.470746 1.621972 1.280194 1.398221 1.364736 1.513451 1.529151 1.611724 1.602027 1.422638 1.498988 1.451176 1.561788 1.863422 1.589246 1.462537 1.651374 2.009822 1.905907 1.812520 1.781107 1.606735 1.539828 2.291901 1.954235 2.100369 2.185013 2.097724 1.789359 2.045565 1.893971 2.029317 2.294575 2.026343 1.877422 2.131889 2.286998 1.919732 2.113103 2.376210 1.896405 1.996373 2.070065 2.243457 1.935065 2.044316 2.013691 2.413596 2.912710 1.656191 1.903752 1.995326 2.803639 2.042587 2.259575 2.275670 2.350799 2.273520 2.942106 2.620399 2.661496 2.832343 2.964449 2.917961 2.912168 2.907398 3.086178 2.860657 2.969174 2.917344 2.896673 2.934100 3.019112 2.955977 2.762105 2.798821 2.796876 2.710528 2.733666 2.678859 2.666655 2.805578 2.745934 2.750737 2.775184 2.706291 2.764643 2.726083 2.796108 2.595728 2.726525 2.795734 2.803130 3.004101 2.770746 3.032201 3.114945 2.990241 3.118768 3.091742 4.091661 5.241893 57.409345 57.423510 57.417169 57.409626 57.405774 57.409766 57.409893 57.391553 57.396050 57.390181 57.384040 57.391596 57.379618 57.387139 57.393582 57.380982 80.067260 105.840976 7.484306378343D+02 PT4687.900S 2018-04-13T01:10:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.288586 -0.078337 -0.183118 -0.252162 0.346511 -0.460546 -0.456252 0.038897 -0.461982 -0.742443 -0.758812 -0.773485 0.385269 -0.377975 -0.400524 -0.229328 -0.204863 -0.266302 0.233985 0.237809 0.201782 0.209937 0.243273 0.220266 0.194100 0.211863 0.203981 0.209260 0.242141 0.221242 0.244640 0.229948 0.212182 0.223059 0.218789 0.216465 0.238468 0.275567 0.224027 0.224519 0.226739 0.00000 -9.91048 -9.90282 -9.90086 -9.89493 -9.89359 -9.89263 -9.89247 -9.88855 -9.88760 -9.88608 -9.88593 -9.88228 -9.88191 -0.96674 -0.80719 -0.76552 -0.74641 -0.71502 -0.68090 -0.67519 -0.66079 -0.62793 -0.62476 -0.61098 -0.56640 -0.54254 -0.53584 -0.51067 -0.50507 -0.48348 -0.46466 -0.43274 -0.42498 -0.42084 -0.40447 -0.40157 -0.39770 -0.38190 -0.37777 -0.37286 -0.36395 -0.36103 -0.34986 -0.34454 -0.33959 -0.33656 -0.33082 -0.32010 -0.31703 -0.31418 -0.30559 -0.30188 -0.29769 -0.28853 -0.28659 -0.27599 -0.26639 -0.26424 -0.25267 -0.21637 -0.21152 -0.15238 -0.02401 -0.01654 0.01689 0.06373 0.07004 0.08196 0.08974 0.09418 0.10319 0.10811 0.10834 0.12026 0.12325 0.12629 0.13144 0.13663 0.14003 0.14519 0.14836 0.15556 0.15725 0.15893 0.16451 0.17069 0.17176 0.17632 0.17801 0.18733 0.18939 0.19840 0.20092 0.20968 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0.50933 0.28346 0.51084 0.27006 0.51099 0.27519 0.51017 0.27873 0.51776 0.25517 0.51257 0.21971 0.51686 0.26422 0.51666 0.26379 0.51628 0.26028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.270774 -0.109509 -0.157763 -0.225025 0.309510 -0.457172 -0.443557 0.036390 -0.454103 -0.727347 -0.733825 -0.754561 0.397208 -0.371162 -0.411956 -0.223802 -0.195194 -0.271021 0.232613 0.236047 0.197041 0.202958 0.230578 0.220390 0.189499 0.207229 0.203747 0.204191 0.231246 0.229834 0.247866 0.222494 0.207210 0.219096 0.213823 0.211094 0.227074 0.267720 0.218913 0.219556 0.223443 0.00000 -1.25832915e+00 2.22439782e-01 -3.20855979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1984 0.5654 -0.8155 3.3488 -105.2118 -106.8740 -108.6432 3.5370 2.4170 -4.3853 1.6979 0.0356 -1.7336 3.5370 2.4170 -4.3853 52.5697 -15.0337 -5.8487 11.0428 1.9798 8.8281 12.3928 -3.1122 -4.3412 -10.8043 -4168.5361 -1978.7836 -575.8166 35.4564 97.6513 -2.9580 -35.8934 28.7426 -17.7991 -1027.1590 -824.2883 -419.9336 -47.5047 -0.5839 -10.2300 0 -752.4129602 5.717E-9 2.636E-5 1.2623613,0.0265043,-1.2888657,2.6296549,1.7969707,-3.2603341 C01 [X(C16H23N1O1)] -1.2583291 0.2224398 -0.320856 @ 0.000033243 -0.000059652 0.000123009 0.000028393 0.000090764 -0.000068550 -0.000004561 -0.000013168 0.000026679 0.000051269 -0.000063568 -0.000033056 -0.000074832 -0.000041862 -0.000080484 -0.000002030 -0.000024499 -0.000053747 -0.000001556 0.000032414 0.000032213 -0.000006510 -0.000005196 0.000004996 0.000017060 0.000022952 0.000004633 0.000022544 0.000011293 0.000040588 0.000004725 0.000010211 0.000046312 -0.000014960 -0.000000463 -0.000006697 -0.000021017 -0.000051119 0.000038836 0.000034734 0.000042374 -0.000022067 -0.000051399 -0.000002651 -0.000033520 -0.000017430 0.000010115 -0.000024607 0.000028794 0.000015479 0.000000534 0.000014665 -0.000009468 0.000012834 0.000009136 0.000015525 -0.000002753 -0.000018641 0.000021814 0.000000925 -0.000003022 0.000004930 0.000016909 -0.000008773 -0.000011926 0.000015728 -0.000002790 -0.000007343 -0.000003964 -0.000001221 0.000011749 -0.000005832 0.000006021 -0.000003114 -0.000000281 -0.000001975 0.000004359 0.000002733 -0.000008815 0.000004185 -0.000002479 -0.000010528 -0.000007944 0.000007076 -0.000000859 0.000004545 -0.000004954 0.000005049 -0.000010955 -0.000012633 0.000003255 0.000013190 -0.000005993 -0.000003439 -0.000000929 -0.000003511 -0.000001762 -0.000007628 -0.000013965 0.000002535 0.000005332 -0.000000980 -0.000006320 0.000003380 0.000000572 0.000000178 0.000001481 0.000002880 -0.000002859 -0.000004416 -0.000001674 -0.000000972 -0.000004309 0.000007737 0.000002239 0.000002431 -0.000004246 -0.000001256 -0.000002894 0.000000894 0.000003686 0.000004582 -0.000000093 222.1772999999999 AuxInfo=1/0/N:12,10,11,18,16,17,14,15,9,6,7,8,13,3,4,5,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:41ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s8;s2;s13;s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000289909 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:12,10,11,18,16,17,14,15,9,6,7,8,13,3,4,5,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:41ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s8;s2;s13;s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27401.inp" -scrdir="/scratch/" chk=000289909-Freq.chk nprocshared=4 mem=3GB #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 000289909 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000125 0.000031 0.007625 0.002802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.050670e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1384.4088674382 226 524 226 67 67 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,10,11,18,16,17,14,15,9,6,7,8,13,3,4,5,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:41ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s8;s2;s13;s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502729 0.000000 2.445559 2.348452 0.000000 2.346405 1.494766 1.560776 0.000000 1.509167 2.358975 1.586061 2.484259 0.000000 3.731942 3.767365 1.552142 2.610236 2.703557 0.000000 3.013158 2.549662 2.610999 1.548013 3.344987 2.984158 0.000000 4.220285 3.897651 3.031078 2.566602 4.076478 2.561084 1.546946 0.000000 4.172025 4.262719 2.624728 3.007479 3.531290 1.548204 2.520386 1.546934 0.000000 2.402695 3.619041 2.665924 3.586781 1.536049 3.065265 3.901572 4.353217 3.479299 0.000000 2.473440 3.132085 2.568946 3.572218 1.542426 3.707188 4.734208 5.468039 4.854458 2.545386 0.000000 5.306013 5.093204 4.504718 3.932636 5.343463 3.935421 2.550159 1.543206 2.558431 5.337770 6.819764 0.000000 2.416704 1.415136 3.727988 2.560400 3.656029 5.061025 3.126774 4.638764 5.320075 4.751683 4.339330 5.572000 0.000000 3.736951 2.456242 4.477801 3.056673 4.805701 5.663422 3.452963 4.835877 5.824873 5.955750 5.493852 5.657152 1.426466 0.000000 2.758189 2.470914 4.738057 3.791542 4.217270 6.093687 4.181544 5.722399 6.296820 5.080173 4.752600 6.499753 1.423305 2.457456 0.000000 4.861986 3.743045 5.870277 4.446396 6.076576 7.050519 4.652347 6.025010 7.114151 7.157497 6.702048 6.635621 2.456921 1.409114 2.826734 0.000000 4.162628 3.751712 6.069252 4.975186 5.626490 7.397384 5.209872 6.750112 7.501340 6.453017 6.114907 7.359456 2.452890 2.821595 1.410412 2.436863 0.000000 5.048603 4.262928 6.561888 5.256845 6.435597 7.827432 5.422579 6.896947 7.874324 7.385928 6.981903 7.434844 2.850677 2.456641 2.459984 1.415304 1.414702 0.000000 3.066000 2.718454 1.106991 2.154966 2.161281 2.152110 3.490531 3.875813 3.499718 3.430218 2.450332 5.404807 4.073659 4.709295 5.130870 6.096850 6.425622 6.851068 0.000000 3.305725 2.116339 2.196108 1.106216 3.382063 3.066035 2.190800 2.925591 3.565183 4.595441 4.202278 4.293108 2.908869 2.932007 4.294803 4.307966 5.321523 5.344836 2.325345 0.000000 4.143131 4.477061 2.189052 3.540330 2.840814 1.107592 3.953465 3.519788 2.194472 2.844916 3.598570 4.745671 5.833967 6.582758 6.733718 7.969755 8.093739 8.652855 2.608230 4.063655 0.000000 4.555799 4.287950 2.159647 3.003829 3.569191 1.109640 3.489105 2.865050 2.159923 4.127501 4.343292 4.250536 5.538412 5.919069 6.712515 7.309810 7.960511 8.236322 2.299308 3.059035 1.768259 0.000000 3.647773 2.899778 3.550372 2.181677 4.262905 4.008948 1.106568 2.192941 3.491212 4.903440 5.567273 2.755412 2.984414 2.904807 4.050461 3.926172 4.826557 4.791776 4.288492 2.458552 5.022352 4.359338 0.000000 2.617639 2.686402 2.927383 2.173279 3.132883 3.341896 1.108322 2.180646 2.752386 3.354263 4.619700 2.815150 3.188087 3.836759 3.905940 4.922122 4.973796 5.421360 3.944510 3.084560 4.107074 4.105672 1.779076 0.000000 4.835636 4.223726 3.281619 2.771623 4.612910 2.771993 2.172693 1.113399 2.166575 5.123524 5.841124 2.167518 4.954363 4.904827 6.195053 6.101547 7.170391 7.147115 3.860042 2.693893 3.805783 2.627184 2.545765 3.090104 0.000000 5.262719 5.334936 3.551319 4.015309 4.512004 2.177361 3.489909 2.189121 1.108089 4.331709 5.734498 2.783186 6.388644 6.802954 7.394461 8.079821 8.578833 8.898614 4.276384 4.414877 2.546234 2.419404 4.347942 3.769177 2.514130 0.000000 3.954659 4.397179 2.998763 3.415611 3.399088 2.202881 2.772060 2.170214 1.107708 2.915760 4.811590 2.780426 5.398741 6.092955 6.160803 7.322033 7.376984 7.904947 4.009852 4.210442 2.506965 3.086554 3.767962 2.541038 3.078376 1.775852 0.000000 3.392174 4.463228 2.985955 4.217410 2.186666 2.965503 4.579007 4.716904 3.537470 1.104572 2.825122 5.722079 5.702998 6.844231 6.123629 8.105522 7.511981 8.412017 3.589456 5.118136 2.356393 3.956001 5.648365 4.167002 5.398408 4.170433 3.044608 0.000000 2.625095 4.059949 3.594571 4.370055 2.170937 4.159443 4.691668 5.315563 4.535074 1.104376 2.755567 6.201593 5.013780 6.340456 5.036065 7.424283 6.355983 7.446759 4.257804 5.400316 3.896302 5.206433 5.598952 3.997034 6.130851 5.386298 3.870563 1.786158 0.000000 2.646114 3.754006 2.919428 3.518775 2.195509 3.052243 3.378195 3.724785 2.944850 1.101200 3.511280 4.478752 4.747770 5.857392 5.103307 7.018553 6.407122 7.270272 3.899167 4.579502 3.027901 4.159780 4.362081 2.668178 4.647105 3.801953 2.146602 1.794714 1.784138 0.000000 2.669341 2.836118 2.785922 3.471140 2.177551 4.138278 4.841736 5.712458 5.340266 3.489750 1.104054 7.126645 3.923239 4.951042 4.415704 6.116200 5.695966 6.447898 2.364044 3.873123 4.240020 4.582139 5.521393 4.894447 5.936510 6.250457 5.455028 3.862453 3.713524 4.338208 0.000000 2.765117 3.727367 3.539061 4.411953 2.191657 4.627034 5.439516 6.267144 5.632811 2.724741 1.104156 7.515845 4.736749 6.018966 4.826091 7.105248 6.136980 7.171422 3.543414 5.131892 4.420134 5.360441 6.241038 5.134101 6.754406 6.527432 5.406666 3.067375 2.473842 3.743290 1.792715 0.000000 3.446969 4.007376 2.827205 4.134543 2.194903 3.599375 5.292642 5.757504 4.920086 2.898230 1.106607 7.149556 5.302357 6.359556 5.825663 7.625619 7.190911 8.002340 2.505444 4.654767 3.233485 4.108047 6.206844 5.268889 6.041646 5.640599 4.961582 2.740603 3.243032 3.906135 1.795062 1.793856 0.000000 5.721038 5.296161 5.110112 4.230812 5.980116 4.755084 2.809017 2.201393 3.525787 6.137563 7.434321 1.105994 5.519614 5.357202 6.453360 6.169573 7.132373 7.020203 5.944436 4.428179 5.664621 4.969355 2.556791 3.190180 2.520481 3.799837 3.800785 6.630227 6.948895 5.298507 7.611926 8.134040 7.855289 0.000000 6.213837 6.028743 5.117901 4.758846 6.054773 4.244797 3.520412 2.201955 2.813579 5.949930 7.489951 1.106364 6.604541 6.659780 7.572725 7.658387 8.456193 8.509654 5.953564 5.028737 4.942653 4.407798 3.783885 3.826103 2.524767 2.581767 3.133457 6.157319 6.868786 5.104494 7.847545 8.225961 7.683314 1.789035 0.000000 5.155028 5.218172 4.761325 4.269719 5.285530 4.273372 2.812194 2.194294 2.830925 5.022661 6.817364 1.107160 5.648500 5.927091 6.367259 6.845366 7.224599 7.453933 5.775573 4.855030 4.939226 4.822378 3.095805 2.623848 3.097536 3.153731 2.597753 5.470031 5.763769 4.033986 7.236789 7.374926 7.210403 1.786015 1.788156 0.000000 4.128119 2.693778 4.234082 2.779833 4.916785 5.264226 3.226076 4.381635 5.450688 6.125902 5.636339 5.277157 2.192797 1.095409 3.454012 2.170988 3.916920 3.444200 4.373660 2.298119 6.259066 5.333928 2.653579 3.904391 4.223732 6.336486 5.906287 6.898744 6.676735 6.012986 5.077759 6.329511 6.361501 4.951488 6.187016 5.742213 0.000000 2.374059 2.697219 4.688053 4.059343 3.818893 6.033544 4.477909 5.958670 6.287520 4.490487 4.262427 6.758536 2.174172 3.443208 1.092028 3.918707 2.184294 3.452992 5.129129 4.752427 6.514742 6.777807 4.579752 3.996549 6.553457 7.393909 6.002661 5.546153 4.250057 4.608996 4.099083 4.124402 5.363935 6.867394 7.806030 6.498457 4.352830 0.000000 5.840587 4.618423 6.582534 5.108078 6.969736 7.666479 5.243140 6.471990 7.684676 8.081821 7.603042 6.995326 3.445162 2.165869 3.923041 1.096337 3.434241 2.181153 6.751467 4.777623 8.645445 7.800956 4.390338 5.652493 6.401486 8.577290 7.992931 8.991357 8.420376 7.905260 6.970503 8.079140 8.470473 6.394983 7.959228 7.316495 2.484682 5.014985 0.000000 4.782393 4.632421 6.898374 5.915146 6.261473 8.229911 6.107031 7.642329 8.315834 6.945149 6.664860 8.184545 3.441002 3.917959 2.166207 3.433410 1.096391 2.179088 7.276920 6.343894 8.849872 8.865518 5.772614 5.732343 8.141178 9.402190 8.082782 8.021073 6.683448 6.918355 6.306498 6.514728 7.765527 7.982252 9.287770 7.939147 5.013303 2.506111 4.345402 0.000000 6.111909 5.357716 7.653874 6.328817 7.517445 8.904354 6.423908 7.867535 8.903584 8.435224 8.034835 8.301098 3.945754 3.448792 3.452161 2.185420 2.185947 1.095078 7.931897 6.372924 9.740669 9.297120 5.716904 6.410799 8.099338 9.912030 8.922865 9.474683 8.450881 8.295868 7.480197 8.178287 9.064006 7.799744 9.370148 8.304860 4.346940 4.359566 2.519726 2.518396 0.000000 C16H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,10,11,18,16,17,14,15,9,6,7,8,13,3,4,5,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:41ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s5;s5;s8;s2;s13;s13;s14;s15;s16s17;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6250823 0.3016698 0.2324921 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= 11935 NPrTT= 59787 LenC2= 11012 LenP2D= 35820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.68D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 222 222 222 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.029537778613 -752.123890091196 -0.094352312583 -752.357013673393 -0.233123582197 -752.372478463002 -0.015464789609 -752.411932618383 -0.039454155381 -752.412987029536 -0.001054411153 -752.413082181222 -0.000095151686 -752.413111578032 -0.000029396810 -752.413113359844 -0.000001781812 -752.412963039440 0.000150320404 -752.412963832977 -0.000000793537 -752.412963674960 0.000000158017 -752.412963940530 -0.000000265570 -752.412963949894 -0.000000009365 -752.412963950226 -0.000000000332 -752.412963950404 -0.000000000177 -752.412963950387 0.000000000017 -752.412963950410 -0.000000000023 -752.412963950 18 7.484306122172e+02 -4.517872365389e+03 1.632619921783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860070. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.56D+02 1.26D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 5.87D+01 1.62D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.40D-01 6.09D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.20D-05 5.93D-04. 59 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.17D-08 1.39D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.40D-12 9.53D-08. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.54D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 555 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.509 16.773 172.651 9.838 -15.125 139.377 376.250 43.087 285.357 30.652 -55.060 267.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4051.500S 2018-04-13T01:30:14.000+02:00 -18.78287 -14.04392 -9.96076 -9.93881 -9.93376 -9.91048 -9.90281 -9.90086 -9.89493 -9.89359 -9.89263 -9.89247 -9.88855 -9.88759 -9.88608 -9.88593 -9.88228 -9.88191 -0.96674 -0.80719 -0.76552 -0.74641 -0.71502 -0.68090 -0.67519 -0.66079 -0.62793 -0.62476 -0.61098 -0.56640 -0.54254 -0.53584 -0.51067 -0.50507 -0.48348 -0.46466 -0.43274 -0.42499 -0.42084 -0.40447 -0.40157 -0.39770 -0.38190 -0.37777 -0.37286 -0.36395 -0.36103 -0.34986 -0.34454 -0.33959 -0.33656 -0.33082 -0.32010 -0.31703 -0.31418 -0.30559 -0.30188 -0.29769 -0.28854 -0.28659 -0.27599 -0.26639 -0.26424 -0.25267 -0.21637 -0.21152 -0.15238 -0.02402 -0.01654 0.01689 0.06373 0.07003 0.08196 0.08974 0.09418 0.10319 0.10810 0.10834 0.12026 0.12325 0.12629 0.13145 0.13663 0.14003 0.14519 0.14835 0.15556 0.15725 0.15893 0.16451 0.17069 0.17175 0.17632 0.17801 0.18733 0.18939 0.19840 0.20092 0.20968 0.21672 0.22097 0.22534 0.22923 0.23824 0.23924 0.24407 0.25055 0.26241 0.26847 0.26995 0.27895 0.28432 0.29538 0.29964 0.30597 0.31315 0.31717 0.32649 0.33416 0.34054 0.34685 0.35538 0.36317 0.36818 0.37041 0.37585 0.37892 0.38847 0.39738 0.40272 0.40702 0.40972 0.41674 0.42611 0.42687 0.43041 0.43551 0.44351 0.45215 0.46359 0.46858 0.48490 0.48997 0.49491 0.50074 0.51012 0.52557 0.53883 0.56053 0.56461 0.58685 0.60476 0.61974 0.63035 0.64036 0.66300 0.66876 0.67566 0.71572 0.73021 0.74904 0.76785 0.78234 0.82840 0.85530 0.86931 0.88125 0.89450 0.90959 0.92107 0.94107 0.95668 0.96840 0.98195 1.00069 1.01182 1.02635 1.03824 1.03995 1.05750 1.06370 1.07120 1.07692 1.09108 1.09839 1.11568 1.13022 1.13209 1.14188 1.14929 1.16168 1.17342 1.20137 1.22206 1.23376 1.24521 1.25499 1.27948 1.30586 1.32779 1.35026 1.37681 1.41670 1.45907 1.50000 1.51895 1.62411 1.83708 22.31576 22.47291 22.51943 22.56490 22.57151 22.59605 22.61356 22.64764 22.65441 22.65912 22.66724 22.68419 22.68707 22.70182 22.72259 22.78522 31.56469 41.56126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.270757 -0.109485 -0.157798 -0.225096 0.309498 -0.457147 -0.443500 0.036399 -0.454100 -0.727285 -0.733838 -0.754585 0.397136 -0.371078 -0.412016 -0.223824 -0.195178 -0.271014 0.232620 0.236057 0.197032 0.202962 0.230570 0.220384 0.189490 0.207227 0.203748 0.204176 0.231239 0.229823 0.247867 0.222501 0.207215 0.219098 0.213832 0.211098 0.227067 0.267748 0.218922 0.219552 0.223441 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 O N C C C C C C C C C C C C C C C C -0.270757 -0.109485 0.074821 0.010961 0.309498 -0.057153 0.007454 0.225889 -0.043125 -0.062047 -0.056256 -0.110557 0.397136 -0.144011 -0.144267 -0.004902 0.024374 -0.047573 0.00000 -1.25002102e+00 2.49403559e-01 -3.33143083e-01 2.33508864e+02 1.67732199e+01 1.72650961e+02 9.83809675e+00 -1.51248082e+01 1.39376659e+02 -18.7259 -11.7508 -0.0002 0.0005 0.0006 5.4389 35.6032 50.6426 59.0955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1376 50.3191 59.0939 100.8703 106.3993 146.0689 176.2177 193.6109 213.9968 225.3101 249.9013 254.8435 271.7683 283.1522 299.8199 332.0776 367.9106 395.4185 406.7772 418.9648 426.5957 458.2637 481.5493 509.8966 538.6279 566.1162 612.5994 618.0408 658.0620 692.3647 734.4815 749.4335 772.9859 779.9106 816.4359 827.4695 846.8715 881.0624 886.4262 900.0576 912.3492 921.5365 929.5599 959.4883 961.6975 972.3482 978.1325 980.2663 982.1518 994.5269 1013.0121 1031.1292 1058.6183 1085.1560 1095.8046 1108.2194 1115.9795 1130.2831 1154.9485 1166.5300 1169.0183 1186.7275 1189.2843 1218.7002 1232.1901 1248.7800 1262.1388 1290.3002 1301.4225 1311.2572 1312.6777 1321.0931 1335.4538 1337.5071 1338.9301 1357.4871 1364.4589 1372.5174 1382.2040 1390.0879 1391.7907 1443.7060 1449.4561 1456.5190 1463.7996 1466.5343 1473.0859 1473.8744 1476.3763 1479.1859 1480.8375 1489.0417 1579.0129 1612.4054 2934.6738 2965.5613 2967.2103 2977.1847 2978.7996 2983.8301 2995.3930 2998.8021 3017.9129 3020.5255 3035.9598 3046.4117 3062.2516 3067.0874 3074.7345 3086.6833 3094.5409 3112.3013 3120.7640 3129.0860 3145.2797 3161.6389 3187.7309 3.8051 3.1220 3.4007 3.5974 3.1513 1.3194 2.4384 2.4536 1.1497 2.4912 1.8889 2.0015 1.9024 2.3983 2.6722 3.2064 2.6762 3.2873 2.9595 2.9359 2.3150 3.0964 3.2566 3.1390 3.8712 3.5922 5.6042 5.0003 3.6777 2.0962 2.7945 1.7061 4.6195 2.1330 3.5751 1.2599 2.2010 2.6093 1.5960 2.0307 1.6769 2.7584 1.5392 1.3851 1.8323 1.6041 1.4511 3.8908 1.8263 1.4893 3.2757 2.0639 1.9300 1.7533 1.9988 1.5435 1.5240 1.9720 2.3682 1.6542 1.2125 1.1359 2.3301 1.9647 1.4947 1.4473 1.6980 1.3354 1.6802 1.3024 1.9714 1.4515 1.4684 1.4422 1.4914 1.5641 1.3309 1.2627 6.4071 1.2158 1.2366 2.5354 1.0594 1.0697 1.0682 1.0640 1.0587 1.0666 1.0655 1.1955 1.9155 1.0631 6.2903 6.1594 1.0824 1.0643 1.0362 1.0605 1.0361 1.0606 1.0549 1.0636 1.0867 1.0959 1.1023 1.1008 1.0991 1.0992 1.0984 1.0989 1.1005 1.0985 1.0844 1.0886 1.0936 1.0993 1.0946 0.0028 0.0047 0.0070 0.0216 0.0210 0.0166 0.0446 0.0542 0.0310 0.0745 0.0695 0.0766 0.0828 0.1133 0.1415 0.2083 0.2134 0.3028 0.2885 0.3036 0.2482 0.3831 0.4449 0.4808 0.6617 0.6783 1.2391 1.1253 0.9383 0.5920 0.8882 0.5646 1.6263 0.7644 1.4040 0.5083 0.9300 1.1934 0.7389 0.9693 0.8224 1.3802 0.7836 0.7513 0.9984 0.8936 0.8180 2.2028 1.0380 0.8679 1.9805 1.2929 1.2744 1.2164 1.4141 1.1169 1.1183 1.4844 1.8612 1.3263 0.9763 0.9425 1.9418 1.7193 1.3371 1.3298 1.5937 1.3100 1.6767 1.3194 2.0014 1.4926 1.5430 1.5201 1.5752 1.6982 1.4599 1.4015 7.2120 1.3841 1.4114 3.1136 1.3114 1.3370 1.3486 1.3483 1.3536 1.3651 1.3684 1.5411 2.4749 1.3888 9.2405 9.4348 5.4922 5.5146 5.3751 5.5381 5.4168 5.5635 5.5767 5.6354 5.8316 5.8907 5.9859 6.0194 6.0723 6.0925 6.1183 6.1686 6.2090 6.2694 6.2224 6.2801 6.3743 6.4741 6.5533 0.3367 0.9901 0.0948 1.4464 0.2142 0.2066 1.1125 0.1775 0.1004 1.0483 1.6207 0.0992 0.9702 0.3529 2.6599 4.6627 3.3857 7.3757 0.0656 1.3016 3.7048 10.4468 6.8178 2.9125 59.3892 13.2267 0.7002 1.0310 4.7890 33.3557 2.5212 92.1115 15.9448 6.9909 19.4441 0.4442 3.0806 3.4133 7.0869 10.8440 9.4029 10.4676 2.0211 0.1223 2.0886 6.6222 0.7508 3.0919 4.8068 1.0371 0.8319 22.7104 3.3155 5.4454 3.3420 3.6890 29.8694 8.1432 50.2121 13.6408 7.4934 6.2631 14.7232 14.4358 16.0162 7.5499 2.0765 2.0932 50.7247 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