Gaussian 09 GINC-KIMIK2074 CBGUSER 000285037 EM64L-G09RevD.01 29-Mar-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 230.15469999999988 0 1 AuxInfo=1/0/N:16,18,14,13,11,10,12,8,7,15,17,6,9,5,4,3,1,2/CRV:10.3,11.3,15.2,16.1/rA:41OOO1N2CCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s1s6;s6;s7;s9s11;s8;s10s13;s4s5;s15;s2s3;s17;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29557.inp" -scrdir="/scratch/" chk=000285037.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 000285037 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 16 16 14 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 15.9949146 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 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 0 0 2 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 18 18 18 9 35 4 17 17 15 6 7 8 15 9 10 19 11 20 21 13 22 23 12 24 14 25 26 12 27 28 29 30 14 31 32 33 34 16 36 37 38 18 39 40 41 1.4513 0.9719 1.4137 1.4076 1.1979 1.3002 1.5579 1.5514 1.5521 1.541 1.5422 1.5372 1.1233 1.5342 1.1077 1.1045 1.5344 1.1071 1.1072 1.5385 1.112 1.5331 1.1095 1.1068 1.5307 1.1067 1.1084 1.1051 1.1085 1.535 1.1077 1.1058 1.107 1.106 1.5011 1.1013 1.0991 1.1001 1.4938 1.1017 1.1005 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 2 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 20 5 5 5 13 13 22 1 1 1 6 6 12 6 6 6 14 14 25 7 7 7 12 12 27 9 9 9 11 11 29 8 8 8 14 14 31 10 10 10 13 13 33 4 4 5 15 15 15 36 36 37 2 2 3 17 17 17 39 39 40 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 35 17 15 7 8 15 8 15 15 9 10 19 10 19 19 11 20 21 20 21 21 13 22 23 22 23 23 6 12 24 12 24 24 14 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 5 16 16 36 37 38 37 38 38 3 18 18 39 40 41 40 41 41 110.2054 112.0316 113.0514 108.2794 106.9235 115.8647 110.2864 106.8769 108.5826 112.3284 112.1089 106.9676 111.4347 106.3408 107.2496 111.5494 109.1287 110.7189 109.4998 110.0731 105.6931 111.4919 110.5705 109.1881 110.04 109.6227 105.7604 103.8997 107.0336 108.4489 112.1344 112.6457 112.1176 110.9173 108.6405 110.7983 110.3522 110.4435 105.5417 111.6519 109.6718 110.0694 109.7054 109.64 105.9414 111.7088 109.8553 108.7309 110.2096 110.5191 105.6288 111.4508 109.8342 109.7554 109.571 109.9444 106.1451 111.439 109.7981 109.766 109.8576 109.884 105.9483 118.4722 123.7148 117.7712 111.1764 113.0009 110.4369 107.394 106.74 107.8192 125.3535 105.2664 129.3693 110.35 112.9368 110.6198 107.5506 107.2428 107.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 17 4 4 2 2 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 6 6 7 7 8 8 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 6 6 6 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 4 4 4 5 5 5 2 2 2 3 3 3 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 9 9 4 17 17 15 15 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 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 6 12 24 15 3 18 5 16 9 10 19 9 10 19 9 10 19 11 20 21 11 20 21 11 20 21 13 22 23 13 22 23 13 22 23 4 16 4 16 4 16 1 12 24 1 12 24 1 12 24 14 25 26 14 25 26 14 25 26 12 27 28 12 27 28 12 27 28 14 31 32 14 31 32 14 31 32 11 29 30 11 29 30 11 29 30 13 33 34 13 33 34 13 33 34 9 29 30 9 29 30 9 29 30 10 33 34 10 33 34 10 33 34 36 37 38 36 37 38 39 40 41 39 40 41 156.7082 -84.4907 36.6623 168.9768 -5.9443 175.1621 -179.6434 -2.0513 -55.9799 177.6312 60.3354 -174.8073 58.8038 -58.492 64.0151 -62.3738 -179.6696 57.8854 -63.2348 -179.1652 174.5608 53.4407 -62.4897 -67.5878 171.292 55.3616 -58.7537 178.4856 62.5233 -176.2699 60.9694 -54.9929 66.9343 -55.8264 -171.7887 -10.9755 171.2881 109.7776 -67.9588 -131.2596 51.0041 169.1324 53.8907 -73.7073 -64.1158 -179.3575 53.0446 52.4411 -62.8006 169.6014 -57.3195 -178.7771 65.7165 175.8089 54.3512 -61.1551 59.8075 -61.6501 -177.1565 -57.9691 -179.7845 64.0387 62.9347 -58.8807 -175.0575 178.7136 56.8982 -59.2786 57.9431 -63.6798 179.9843 -178.9929 59.3843 -56.9517 -63.0806 175.2965 58.9605 -165.0287 72.3491 -42.795 -51.7096 -174.3317 70.5242 76.1693 -46.4528 -161.5969 53.4546 -68.4981 175.4187 173.9017 51.949 -64.1342 -69.786 168.2613 52.1781 53.7448 176.1644 -67.4571 175.5409 -62.0396 54.3389 -68.5098 53.9097 170.2882 -54.0704 67.8479 -175.9662 67.7051 -170.3767 -54.1908 -176.0023 -54.0841 62.1018 39.3458 160.1913 -78.948 -143.0465 -22.2009 98.6598 -117.2219 3.1885 124.2654 63.9454 -175.6442 -54.5673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11112 LenP2D= 36235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.00D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00038 0.00230 0.00437 0.00470 0.00505 0.00552 0.00562 0.01079 0.01326 0.01536 0.01632 0.01804 0.01979 0.02369 0.02554 0.03432 0.03774 0.03943 0.04064 0.04151 0.04462 0.04600 0.04698 0.04771 0.04803 0.04886 0.04918 0.05043 0.05267 0.05390 0.05483 0.05698 0.05747 0.06515 0.06735 0.06882 0.07137 0.07214 0.07388 0.07640 0.07857 0.07972 0.08015 0.08053 0.08118 0.08150 0.08177 0.08242 0.08364 0.08595 0.09414 0.10880 0.11759 0.12066 0.13093 0.13611 0.14055 0.14905 0.15334 0.15855 0.16088 0.16137 0.16205 0.16471 0.16574 0.16975 0.17499 0.20034 0.20268 0.21994 0.23626 0.24526 0.25723 0.26101 0.26495 0.26619 0.27158 0.27511 0.28330 0.28415 0.28528 0.28726 0.29024 0.29300 0.30768 0.31530 0.32190 0.32579 0.32644 0.32750 0.32792 0.32845 0.32881 0.32905 0.32953 0.32963 0.33030 0.33054 0.33081 0.33147 0.33185 0.33251 0.33391 0.33482 0.33548 0.33592 0.33655 0.33730 0.34573 0.36968 0.39621 0.40498 0.43515 0.52695 0.69522 0.95428 RFO step: Lambda=-9.27318709D-09. 1 2 3 0.00242426 0.00001301 0.00000000 0.00001252 0.00000004 0.00000004 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 2.80964 1.87071 2.85503 2.68682 2.34683 2.48236 2.97391 2.96146 2.95763 2.92641 2.91933 2.92580 2.10700 2.92010 2.09688 2.09333 2.92412 2.09131 2.09635 2.91918 2.09030 2.92293 2.08641 2.08964 2.92267 2.09198 2.09262 2.09477 2.09611 2.92463 2.09700 2.09310 2.09797 2.09252 2.86538 2.09160 2.08201 2.08030 2.86742 2.08893 2.08022 2.08077 1.89064 1.95012 1.92401 1.89000 1.86268 2.02072 1.92300 1.87089 1.89611 1.99287 1.96569 1.82045 1.97433 1.83079 1.86182 1.96137 1.87205 1.93005 1.90661 1.92957 1.86036 1.96638 1.93187 1.87221 1.92889 1.90388 1.85621 1.83636 1.90940 1.91696 1.95117 1.91819 1.92953 1.93866 1.88606 1.91620 1.92719 1.92433 1.86975 1.93377 1.91371 1.91951 1.91564 1.91616 1.86378 1.96318 1.91604 1.87719 1.92130 1.91302 1.87032 1.94239 1.91522 1.91128 1.90639 1.92620 1.86058 1.94814 1.90509 1.92310 1.90125 1.92107 1.86302 2.02597 2.17636 2.08048 1.92122 1.94121 1.93376 1.87852 1.87481 1.91232 2.18138 1.89060 2.21118 1.90335 1.94739 1.90879 1.88893 1.88598 1.92814 2.93705 -1.24746 0.87338 2.90291 -0.14701 2.98878 3.13790 -0.03367 -0.92533 3.07485 1.06280 -2.99526 1.00492 -1.00713 1.17528 -1.10772 -3.11977 0.97425 -1.12143 3.13972 3.00550 0.90982 -1.11221 -1.21741 2.97009 0.94806 -1.00303 3.11051 1.09238 -3.05129 1.06224 -0.95589 1.18722 -0.98243 -3.00056 -0.25723 2.91260 1.85370 -1.25965 -2.35180 0.81803 2.97468 0.90381 -1.24566 -1.02974 -3.10061 1.03311 0.99268 -1.07819 3.05553 -0.99603 -3.11251 1.13692 2.99483 0.87835 -1.15540 0.99093 -1.12555 3.12388 -1.01051 -3.12765 1.11113 1.06503 -1.05211 -3.09652 3.10694 0.98980 -1.05460 0.99582 -1.11632 3.13025 -3.11607 1.05497 -0.98164 -1.08122 3.08982 1.05320 -2.92704 1.21045 -0.81891 -0.90010 -3.04580 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0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00014 0.00016 0.00001 -0.00015 0.00006 -0.00060 0.00038 0.00031 0.00044 0.00044 0.00043 -0.00021 -0.00104 -0.00146 -0.00006 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00012 0.00010 0.00010 0.00008 0.00009 0.00008 0.00003 0.00001 0.00004 0.00003 0.00001 0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00004 0.00003 0.00005 0.00003 0.00002 0.00004 0.00005 0.00004 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00007 0.00005 0.00008 0.00009 0.00007 0.00010 0.01208 0.01125 0.01158 0.01165 0.01082 0.01115 2.80961 1.87071 2.85503 2.68685 2.34682 2.48236 2.97389 2.96147 2.95763 2.92641 2.91934 2.92580 2.10700 2.92011 2.09688 2.09333 2.92413 2.09131 2.09635 2.91918 2.09030 2.92293 2.08641 2.08964 2.92266 2.09198 2.09262 2.09477 2.09611 2.92463 2.09700 2.09309 2.09797 2.09252 2.86536 2.09160 2.08201 2.08030 2.86741 2.08900 2.08028 2.08064 1.89064 1.95008 1.92403 1.88999 1.86270 2.02073 1.92300 1.87088 1.89611 1.99289 1.96569 1.82045 1.97433 1.83079 1.86181 1.96136 1.87206 1.93005 1.90661 1.92956 1.86037 1.96639 1.93187 1.87222 1.92887 1.90387 1.85621 1.83636 1.90942 1.91697 1.95116 1.91819 1.92951 1.93866 1.88607 1.91620 1.92719 1.92433 1.86976 1.93376 1.91370 1.91951 1.91565 1.91615 1.86379 1.96316 1.91604 1.87719 1.92130 1.91302 1.87033 1.94239 1.91521 1.91127 1.90639 1.92621 1.86059 1.94814 1.90509 1.92309 1.90125 1.92107 1.86302 2.02595 2.17638 2.08048 1.92122 1.94120 1.93376 1.87850 1.87480 1.91235 2.18136 1.89047 2.21134 1.90336 1.94724 1.90885 1.88833 1.88636 1.92845 2.93749 -1.24702 0.87380 2.90270 -0.14805 2.98732 3.13784 -0.03371 -0.92533 3.07485 1.06281 -2.99526 1.00491 -1.00713 1.17526 -1.10775 -3.11979 0.97426 -1.12142 3.13971 3.00552 0.90984 -1.11221 -1.21740 2.97011 0.94806 -1.00301 3.11054 1.09240 -3.05126 1.06228 -0.95586 1.18726 -0.98238 -3.00052 -0.25711 2.91271 1.85380 -1.25957 -2.35170 0.81811 2.97470 0.90382 -1.24562 -1.02971 -3.10059 1.03316 0.99269 -1.07819 3.05556 -0.99604 -3.11252 1.13690 2.99481 0.87833 -1.15543 0.99092 -1.12556 3.12387 -1.01055 -3.12769 1.11109 1.06498 -1.05215 -3.09657 3.10691 0.98977 -1.05464 0.99580 -1.11635 3.13023 -3.11610 1.05494 -0.98167 -1.08126 3.08978 1.05318 -2.92706 1.21043 -0.81894 -0.90012 -3.04581 1.20800 1.24289 -0.90280 -2.93217 0.93275 -1.16992 3.07277 3.02492 0.92225 -1.11824 -1.19547 2.98505 0.94456 0.95557 3.09830 -1.13185 3.07156 -1.06889 0.98414 -1.16804 0.97469 3.02773 -0.93252 1.17240 -3.07370 1.18479 -2.99348 -0.95639 -3.05829 -0.95338 1.08371 1.59696 -2.60578 -0.47420 -1.57547 0.50498 2.63656 -1.64130 0.44356 2.58240 1.49394 -2.70439 -0.56554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.022746 0.002424 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.059127e-07 Optimization completed on the basis of negligible forces. -- 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 16 17 18 18 18 9 35 4 17 17 15 6 7 8 15 9 10 19 11 20 21 13 22 23 12 24 14 25 26 12 27 28 29 30 14 31 32 33 34 16 36 37 38 18 39 40 41 1.4868 0.9899 1.5108 1.4218 1.2419 1.3136 1.5737 1.5671 1.5651 1.5486 1.5448 1.5483 1.115 1.5452 1.1096 1.1077 1.5474 1.1067 1.1093 1.5448 1.1061 1.5467 1.1041 1.1058 1.5466 1.107 1.1074 1.1085 1.1092 1.5476 1.1097 1.1076 1.1102 1.1073 1.5163 1.1068 1.1018 1.1008 1.5174 1.1054 1.1008 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 2 6 6 6 7 7 8 5 5 5 9 9 10 5 5 5 11 11 20 5 5 5 13 13 22 1 1 1 6 6 12 6 6 6 14 14 25 7 7 7 12 12 27 9 9 9 11 11 29 8 8 8 14 14 31 10 10 10 13 13 33 4 4 5 15 15 15 36 36 37 2 2 3 17 17 17 39 39 40 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 35 17 15 7 8 15 8 15 15 9 10 19 10 19 19 11 20 21 20 21 21 13 22 23 22 23 23 6 12 24 12 24 24 14 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 5 16 16 36 37 38 37 38 38 3 18 18 39 40 41 40 41 41 108.326 111.7338 110.2377 108.2891 106.7238 115.7789 110.1795 107.1943 108.639 114.1832 112.626 104.304 113.121 104.8967 106.6745 112.3782 107.2608 110.5837 109.2408 110.5559 106.591 112.6653 110.6881 107.2696 110.517 109.0843 106.3528 105.2158 109.4003 109.8338 111.7937 109.904 110.5541 111.0772 108.0636 109.7903 110.42 110.2561 107.129 110.7966 109.6478 109.98 109.7582 109.7877 106.7865 112.4819 109.781 107.5552 110.0821 109.6078 107.1616 111.2905 109.7339 109.5081 109.2279 110.3631 106.6036 111.6202 109.1537 110.1853 108.9337 110.0694 106.7432 116.0795 124.6963 119.2025 110.0777 111.2232 110.7963 107.6312 107.4188 109.5681 124.984 108.3237 126.6914 109.0538 111.5774 109.3657 108.2275 108.0588 110.4741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 17 4 4 2 2 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 6 6 7 7 8 8 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 6 6 6 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 31 31 31 32 32 32 4 4 4 5 5 5 2 2 2 3 3 1 1 1 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 9 9 9 4 17 17 15 15 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 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 6 12 24 15 3 18 5 16 9 10 19 9 10 19 9 10 19 11 20 21 11 20 21 11 20 21 13 22 23 13 22 23 13 22 23 4 16 4 16 4 16 1 12 24 1 12 24 1 12 24 14 25 26 14 25 26 14 25 26 12 27 28 12 27 28 12 27 28 14 31 32 14 31 32 14 31 32 11 29 30 11 29 30 11 29 30 13 33 34 13 33 34 13 33 34 9 29 30 9 29 30 9 29 30 10 33 34 10 33 34 10 33 34 36 37 38 36 37 38 39 40 41 39 40 168.2807 -71.4742 50.0407 166.3246 -8.4231 171.2447 179.7886 -1.9291 -53.0174 176.176 60.894 -171.6158 57.5775 -57.7045 67.3388 -63.4679 -178.7499 55.8205 -64.2532 179.8926 172.2027 52.129 -63.7252 -69.7525 170.1738 54.3197 -57.4694 178.2189 62.5885 -174.8261 60.8622 -54.7682 68.0226 -56.2891 -171.9195 -14.738 166.8799 106.2092 -72.1729 -134.748 46.8699 170.4364 51.7846 -71.3709 -58.9999 -177.6517 59.1928 56.8761 -61.7757 175.0688 -57.0686 -178.3338 65.1407 171.591 50.3258 -66.1997 56.7761 -64.4892 178.9854 -57.8978 -179.2009 63.6631 61.0215 -60.2815 -177.4175 178.0147 56.7116 -60.4244 57.0565 -63.9605 179.3502 -178.5376 60.4454 -56.2439 -61.9495 177.0335 60.3442 -167.7068 69.354 -46.9201 -51.5721 -174.5113 69.2147 71.214 -51.7252 -167.9992 53.4418 -67.032 176.0566 173.3143 52.8406 -64.0708 -68.4967 171.0296 54.1182 54.7475 177.5176 -64.8533 175.9854 -61.2444 56.3847 -66.9265 55.8437 173.4728 -53.4296 67.1729 -176.1107 67.8834 -171.5141 -54.7977 -175.2279 -54.6255 62.091 91.4947 -149.3032 -27.1744 -90.2728 28.9293 151.0581 -94.7318 24.7698 147.2972 84.9288 -155.5696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:16,18,14,13,11,10,12,8,7,15,17,6,9,5,4,3,1,2/CRV:10.3,11.3,15.2,16.1/rA:41OOO1N2CCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s1s6;s6;s7;s9s11;s8;s10s13;s4s5;s15;s2s3;s17;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.481790 0.000000 4.955088 2.316819 0.000000 4.211343 1.413688 2.654667 0.000000 3.769946 3.708231 4.936420 2.444506 0.000000 2.357913 4.272485 4.805293 2.862507 1.557898 0.000000 4.173103 4.512601 5.642309 3.387811 1.551408 2.519932 0.000000 4.835446 4.654686 6.158996 3.569284 1.552070 2.498736 2.546661 0.000000 1.451255 4.262906 4.138644 2.952757 2.575055 1.542182 2.961862 3.898207 0.000000 2.878759 4.345702 4.759444 3.101085 2.567660 1.537246 3.907870 2.956612 2.544437 0.000000 3.763064 4.457614 5.056090 3.426114 2.551327 2.959524 1.534235 3.915418 2.540129 4.403806 0.000000 2.404418 4.914361 4.906424 3.724713 3.008552 2.556022 2.535739 4.396997 1.538503 3.919004 1.530713 0.000000 5.130468 4.715534 6.131814 3.759909 2.551181 2.940328 3.916164 1.534449 4.406282 2.535179 5.096741 5.317352 0.000000 4.225447 5.122340 5.976771 4.009495 3.005969 2.529104 4.406859 2.536465 3.901907 1.533108 5.314526 5.083670 1.535039 0.000000 4.532530 2.264624 3.930125 1.300217 1.540992 2.626083 2.483876 2.511559 3.186625 3.163630 3.028478 3.695616 3.053778 3.701435 0.000000 5.998311 2.687827 4.829801 2.471912 2.604493 3.992051 3.119052 2.991560 4.624034 4.492911 3.845024 4.880253 3.605447 4.683015 1.501056 0.000000 5.649010 1.407587 1.197927 2.339379 4.776613 4.995533 5.526725 5.856592 4.626223 4.947964 5.155159 5.332910 5.817578 5.944337 3.493545 4.077462 0.000000 7.141180 2.306557 2.436566 3.604497 5.998719 6.389086 6.718684 6.930836 6.105810 6.266372 6.405009 6.740983 6.815543 7.100593 4.569137 4.744492 1.493848 0.000000 2.483002 5.366827 5.882181 3.957957 2.170278 1.123255 2.717636 2.674978 2.148202 2.156129 3.297345 2.780614 3.254263 2.738905 3.549580 4.767951 6.110952 7.507065 0.000000 4.256916 5.555771 6.580660 4.352158 2.181773 2.768340 1.107699 2.722939 3.334488 4.182178 2.171509 2.803096 4.144779 4.517103 3.449436 4.068485 6.547555 7.782354 2.492402 0.000000 5.256912 4.645260 6.095475 3.771050 2.199801 3.495737 1.104471 2.819388 3.986999 4.748730 2.176445 3.491739 4.258506 5.060257 2.686967 2.741528 5.786300 6.802089 3.728391 1.763146 0.000000 5.815309 4.804426 6.607328 3.953832 2.200465 3.481123 2.805921 1.107092 4.749540 3.982065 4.256259 5.050190 2.178175 3.495845 2.724388 2.601627 6.129127 7.036853 3.691175 3.067388 2.626404 0.000000 4.866065 5.665312 7.002408 4.485062 2.182780 2.736995 2.736173 1.107233 4.144330 3.334233 4.143514 4.490915 2.172931 2.805179 3.470519 3.985838 6.811852 7.955750 2.433419 2.444123 3.107134 1.765648 0.000000 2.089070 3.492191 3.043339 2.359785 2.977443 2.221619 3.532474 4.369927 1.112041 2.783292 2.958185 2.211774 4.694469 4.241959 3.029779 4.470155 3.627475 5.119213 3.101420 4.151184 4.410505 5.134607 4.843961 0.000000 2.468783 5.146231 5.113864 3.932747 3.516281 2.164364 4.681914 3.944558 2.726919 1.109517 4.978064 4.166680 3.497173 2.182804 4.172525 5.559217 5.519472 6.878068 2.476978 4.826695 5.624568 5.011905 4.127313 3.008126 0.000000 3.336099 3.517885 3.864540 2.465060 2.873796 2.190069 4.284351 3.431357 2.813767 1.106796 4.624945 4.245115 2.871806 2.181919 2.889933 4.202866 4.003979 5.271358 3.092102 4.797297 5.017149 4.297933 4.072655 2.598431 1.764679 0.000000 4.549860 5.370802 5.941098 4.458895 3.508444 3.960662 2.172969 4.713243 3.494798 5.450826 1.106691 2.170310 6.020453 6.298761 4.001589 4.579178 6.037017 7.206918 4.106714 2.496826 2.491283 4.920984 4.800661 3.951768 5.979774 5.724217 0.000000 4.204632 3.649096 4.270808 2.873169 2.832498 3.394211 2.179316 4.278704 2.855163 4.636930 1.108363 2.170721 5.318615 5.623278 2.700588 3.411275 4.278410 5.442800 4.013625 3.091643 2.513438 4.509976 4.751072 2.843412 5.279331 4.591907 1.768339 0.000000 2.757137 5.219630 4.798343 4.208067 3.994062 3.507212 3.493282 5.446305 2.177857 4.716377 2.175538 1.105067 6.307023 6.009593 4.421528 5.575754 5.381024 6.755542 3.798985 3.821042 4.329955 6.064992 5.590868 2.471213 4.838239 4.895811 2.524254 2.472039 0.000000 2.504041 5.930334 5.954703 4.669339 3.476317 2.875954 2.855375 4.623074 2.165916 4.262876 2.182087 1.108539 5.604196 5.277902 4.482300 5.624490 6.400984 7.822218 2.645166 2.673409 3.840927 5.324168 4.444905 3.093008 4.375115 4.822224 2.481417 3.091347 1.763540 0.000000 5.518366 3.971394 5.554687 3.279676 2.825238 3.381081 4.263742 2.175998 4.658629 2.842370 5.311478 5.631746 1.107703 2.173134 2.721721 3.109585 5.090560 5.941453 3.979933 4.737591 4.486652 2.511215 3.089935 4.689148 3.863899 2.736463 6.284337 5.301874 6.528598 6.107726 0.000000 6.084377 5.664742 7.179438 4.810448 3.508459 3.936985 4.714740 2.173556 5.445070 3.491437 6.020355 6.295577 1.105789 2.176494 4.031250 4.315975 6.803889 7.703059 4.053596 4.798254 4.929334 2.493448 2.500018 5.788131 4.332521 3.876104 6.871364 6.294922 7.319902 6.482627 1.769459 0.000000 4.312416 6.105865 6.881317 4.902148 3.472936 2.843719 4.639945 2.848555 4.225399 2.173853 5.603450 5.269827 2.176311 1.107029 4.486327 5.451609 6.928274 8.139333 2.592583 4.480106 5.346988 3.836652 2.668431 4.792742 2.468510 3.088877 6.490976 6.101467 6.240822 5.229796 3.086163 2.476094 0.000000 4.902160 5.480184 6.228939 4.547105 3.990018 3.486666 5.453054 3.492502 4.710147 2.172700 6.303709 6.016565 2.175908 1.106038 4.424257 5.334320 6.186119 7.233841 3.764775 5.616480 6.067663 4.331704 3.823236 4.886322 2.545341 2.469066 7.322217 6.516439 6.872002 6.257909 2.471763 2.527331 1.766834 0.000000 0.971878 5.677382 4.747539 4.545393 4.527141 3.199302 4.874728 5.696521 2.006236 3.589299 4.214311 2.782985 5.947152 5.020296 5.077257 6.549120 5.607060 7.079308 3.443634 5.049160 5.927202 6.644567 5.799008 2.230635 3.092001 3.828040 4.941464 4.505299 2.749495 3.000902 6.226687 6.933608 5.181962 5.593407 0.000000 6.647348 2.435994 4.742787 2.715514 3.464092 4.695282 4.183189 3.702986 5.318577 4.893259 4.822322 5.753258 3.922247 5.008222 2.158810 1.101327 3.801669 4.183687 5.558869 5.129357 3.841678 3.308649 4.770599 4.992078 5.953613 4.400231 5.592125 4.265536 6.381039 6.560861 3.146357 4.554292 5.900754 5.457599 7.137396 0.000000 6.413523 3.735481 5.856243 3.359525 2.709797 4.212103 3.140723 2.549771 5.104654 4.729417 4.220290 5.305298 3.297635 4.603042 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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 1.13228 0.85951 0.93852 0.91733 1.20349 1.12258 1.13676 0.43767 0.32995 0.38450 1.13251 0.85906 0.96503 0.91224 0.95026 1.20899 1.23029 0.18094 0.40242 0.42769 1.13247 0.85920 0.97978 0.81994 1.30108 1.06577 1.04005 0.40435 0.26193 0.30170 1.16009 0.82970 0.92021 0.82436 0.75610 1.00901 1.04782 -0.06536 0.25036 0.24267 1.17434 0.81386 0.71947 0.55388 0.82816 0.87893 0.88120 -0.09745 -0.05183 -0.04054 1.17431 0.81396 0.72137 0.59187 0.89838 0.86816 0.85815 0.12909 0.00484 0.00860 1.17428 0.81410 0.72027 0.67054 0.90056 0.87592 0.88875 0.20558 0.09821 0.16676 1.17429 0.81410 0.72044 0.66480 0.89943 0.86619 0.89689 0.23209 0.11735 0.14104 1.17442 0.81397 0.73885 0.60691 0.92282 0.86534 0.76371 0.18560 0.10336 0.02936 1.17423 0.81417 0.71817 0.65441 0.91764 0.86930 0.89272 0.19260 0.08252 0.18280 1.17426 0.81421 0.72060 0.62976 0.91336 0.86547 0.89134 0.18773 0.07787 0.13457 1.17429 0.81416 0.72528 0.61573 0.91247 0.89211 0.86426 0.20131 0.16498 0.08152 1.17427 0.81421 0.72172 0.62766 0.90924 0.89614 0.86100 0.18820 0.15155 0.04911 1.17428 0.81423 0.72229 0.62135 0.90680 0.87680 0.87991 0.19901 0.09886 0.12398 1.17446 0.81381 0.77003 0.41288 0.91333 0.79478 0.82930 -0.04379 0.14964 0.11618 1.17413 0.81428 0.72329 0.70640 0.94800 0.91183 0.89611 0.22347 0.20578 0.19312 1.17460 0.81403 0.81564 0.17621 0.88757 0.80841 0.77151 0.07768 0.09074 0.11717 1.17414 0.81435 0.72828 0.70556 0.88176 0.94066 0.93786 0.16191 0.21716 0.21853 0.50801 0.28348 0.51308 0.27475 0.51820 0.27107 0.51824 0.29736 0.51401 0.26741 0.51176 0.19560 0.51039 0.25498 0.51263 0.25467 0.51508 0.28904 0.51479 0.26844 0.51667 0.28691 0.51053 0.27591 0.51555 0.27692 0.51598 0.29030 0.51519 0.29030 0.51619 0.28189 0.49879 0.16377 0.50565 0.23832 0.51194 0.24806 0.50598 0.24428 0.50347 0.24508 0.50642 0.23812 0.50447 0.24710 1.4612 1.9540 3.1366 3.9738 -101.3506 -107.0064 -108.8990 1.4798 -0.0613 -0.8057 4.4014 -1.2544 -3.1470 1.4798 -0.0613 -0.8057 87.7956 -12.3802 -12.4639 -0.4218 23.9982 16.7247 13.0477 2.0892 -8.9330 -1.7801 -2656.9864 -1620.0860 -1240.8356 66.0810 -90.7800 86.0389 50.0197 -120.8631 14.4106 -842.3690 -739.2011 -462.7243 -58.9669 -27.3809 20.8678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:16,18,14,13,11,10,12,8,7,15,17,6,9,5,4,3,1,2/CRV:10.3,11.3,15.2,16.1/rA:41OOO1N2CCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s1s6;s6;s7;s9s11;s8;s10s13;s4s5;s15;s2s3;s17;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630126 0.000000 5.119861 2.364016 0.000000 4.259388 1.510816 2.726451 0.000000 3.851803 3.771316 5.006671 2.431519 0.000000 2.408889 4.341738 4.913503 2.839922 1.573724 0.000000 4.266137 4.573163 5.629979 3.365149 1.567136 2.545662 0.000000 4.898193 4.736512 6.289604 3.598957 1.565111 2.518671 2.568599 0.000000 1.486797 4.405728 4.263064 2.985766 2.618207 1.544841 2.993045 3.933412 0.000000 2.906627 4.457280 5.005600 3.147084 2.597784 1.548267 3.947353 2.975750 2.581101 0.000000 3.852569 4.555657 5.008455 3.422796 2.586043 2.982325 1.545249 3.952720 2.570112 4.454679 0.000000 2.474401 5.049916 4.947022 3.741413 3.033985 2.558283 2.544972 4.409240 1.544762 3.949564 1.546612 0.000000 5.188129 4.849890 6.382539 3.856666 2.590450 2.971547 3.960654 1.547377 4.466288 2.559620 5.164433 5.356310 0.000000 4.247802 5.258742 6.260923 4.092713 3.042605 2.551863 4.446250 2.555126 3.938119 1.546748 5.366077 5.102644 1.547646 0.000000 4.636786 2.319733 3.994234 1.313610 1.548591 2.644710 2.507762 2.529223 3.272770 3.207532 3.097755 3.772911 3.111242 3.757246 0.000000 6.131533 2.705113 4.865641 2.508447 2.643589 4.031244 3.217370 3.007261 4.744536 4.517484 4.002679 5.023056 3.617421 4.702339 1.516293 0.000000 5.817456 1.421805 1.241891 2.427951 4.848395 5.089794 5.561453 5.965269 4.776383 5.126424 5.201590 5.447743 6.011033 6.155223 3.554626 4.100455 0.000000 7.311874 2.383373 2.469132 3.752812 6.131190 6.507954 6.850197 7.090539 6.287348 6.424068 6.562196 6.930059 7.024615 7.298075 4.702433 4.860754 1.517374 0.000000 2.542782 5.416891 5.981001 3.916728 2.141685 1.114976 2.701402 2.640371 2.124926 2.151966 3.282234 2.746005 3.229837 2.722588 3.533871 4.772353 6.192572 7.614545 0.000000 4.327865 5.610901 6.581068 4.319283 2.172354 2.773662 1.109620 2.702814 3.335067 4.185496 2.179250 2.787850 4.135617 4.506133 3.455832 4.143029 6.587091 7.909299 2.458484 0.000000 5.353497 4.688484 6.050662 3.751812 2.214422 3.523053 1.107742 2.849072 4.026313 4.791506 2.194753 3.511509 4.310706 5.107493 2.702510 2.848221 5.793243 6.926065 3.714290 1.777723 0.000000 5.887309 4.888377 6.720472 3.997629 2.213168 3.502228 2.825940 1.106674 4.794883 4.006468 4.300717 5.071668 2.195330 3.518233 2.747037 2.627846 6.229988 7.210616 3.654337 3.046285 2.657742 0.000000 4.878486 5.732185 7.099819 4.483130 2.170502 2.726431 2.723502 1.109341 4.120016 3.327424 4.127847 4.436404 2.178878 2.804929 3.473105 4.011171 6.898661 8.098009 2.369039 2.387058 3.116176 1.773886 0.000000 2.133099 3.604969 3.169993 2.355912 2.962039 2.184854 3.494980 4.371458 1.106139 2.826675 2.921458 2.193096 4.749052 4.291807 3.062248 4.532380 3.767158 5.281856 3.057988 4.098493 4.379359 5.143288 4.794689 0.000000 2.453857 5.250879 5.370521 3.962471 3.534161 2.162454 4.705229 3.956201 2.729895 1.104081 5.004401 4.171127 3.515503 2.191593 4.206819 5.579574 5.699937 7.024016 2.482615 4.817972 5.651878 5.027311 4.110770 3.040572 0.000000 3.390281 3.625944 4.160367 2.523080 2.883257 2.186147 4.313239 3.427668 2.881894 1.105790 4.685488 4.305741 2.881171 2.190782 2.916725 4.196070 4.204325 5.429905 3.078137 4.793027 5.045155 4.302654 4.049937 2.685124 1.777899 0.000000 4.641040 5.466839 5.864285 4.457175 3.539630 3.985002 2.182582 4.743427 3.521023 5.498337 1.107029 2.185202 6.078208 6.341196 4.067444 4.747403 6.070942 7.367241 4.094388 2.512825 2.509051 4.957690 4.777982 3.919383 6.003523 5.783493 0.000000 4.268937 3.743876 4.164949 2.866545 2.862972 3.398118 2.187104 4.327755 2.875492 4.681945 1.107365 2.185832 5.405033 5.684176 2.778262 3.594658 4.296476 5.595536 3.984460 3.098363 2.537982 4.577227 4.749076 2.793021 5.295490 4.649671 1.777598 0.000000 2.801688 5.393266 4.840824 4.255643 4.033058 3.513078 3.507958 5.473187 2.184972 4.758520 2.190468 1.108506 6.366353 6.042106 4.527270 5.755950 5.526831 6.983090 3.767930 3.808841 4.358488 6.105451 5.542943 2.480008 4.848167 4.982950 2.534267 2.500248 0.000000 2.586728 6.039045 6.013697 4.657640 3.452279 2.848847 2.825641 4.565871 2.156452 4.250002 2.184891 1.109211 5.565855 5.229589 4.512212 5.714038 6.510125 7.998389 2.578202 2.612580 3.820765 5.271360 4.317011 3.078361 4.350257 4.841776 2.496015 3.098722 1.784585 0.000000 5.590484 4.120449 5.833183 3.409257 2.868604 3.410908 4.322448 2.187542 4.743795 2.862915 5.406996 5.704252 1.109683 2.181231 2.791865 3.113410 5.304846 6.166755 3.957927 4.744196 4.552748 2.536356 3.097969 4.771294 3.880137 2.743238 6.373046 5.421177 6.630754 6.104678 0.000000 6.130740 5.806828 7.446346 4.914898 3.541689 3.966557 4.746978 2.183089 5.494797 3.519471 6.074193 6.316746 1.107618 2.194311 4.087399 4.324993 7.010564 7.930645 4.025172 4.772281 4.971949 2.505061 2.510816 5.839805 4.356181 3.894320 6.911550 6.374796 7.360650 6.417612 1.777820 0.000000 4.297857 6.223154 7.131043 4.952024 3.481597 2.845096 4.640849 2.847149 4.213652 2.179861 5.604535 5.231068 2.177788 1.110196 4.517662 5.460431 7.114769 8.322071 2.557138 4.429445 5.358643 3.835810 2.645171 4.800996 2.476322 3.096306 6.479154 6.113296 6.208051 5.120089 3.089519 2.485490 0.000000 4.920037 5.645318 6.586837 4.665832 4.034389 3.513039 5.500613 3.514279 4.760509 2.191017 6.369670 6.050606 2.190322 1.107314 4.496501 5.355498 6.448541 7.463651 3.754430 5.608898 6.123970 4.360407 3.826687 4.967953 2.562254 2.497266 7.378036 6.597323 6.924134 6.221703 2.486237 2.549346 1.779601 0.000000 0.989937 5.895882 4.986169 4.653584 4.609275 3.271690 4.897625 5.781436 2.028816 3.738499 4.198260 2.734505 6.086990 5.155653 5.213822 6.710086 5.856770 7.332775 3.492559 5.035788 5.955803 6.729518 5.810620 2.330943 3.235437 4.033552 4.897408 4.489754 2.653712 2.955653 6.400315 7.062075 5.259710 5.759586 0.000000 6.651091 3.103309 5.387265 3.049008 3.154909 4.440217 4.019137 3.046375 5.371991 4.594590 4.966167 5.857186 3.241803 4.481391 2.162518 1.106825 4.516327 5.101486 5.154187 4.812904 3.695105 2.589056 4.114475 5.165884 5.687026 4.225706 5.754963 4.630166 6.647870 6.489241 2.534557 3.779408 5.305197 4.966295 7.296469 0.000000 6.466242 3.713025 5.744410 3.349585 2.753993 4.304682 2.874621 2.920513 5.066069 5.027047 3.856794 5.072513 3.886661 5.088283 2.173135 1.101755 5.061695 5.844268 4.836342 3.682459 2.185970 2.262351 3.743566 5.049625 6.083673 4.917178 4.407055 3.634332 5.863366 5.623681 3.636941 4.451103 5.670739 5.861064 7.086348 1.782594 0.000000 6.680082 2.329193 4.517387 2.701182 3.522944 4.802072 3.917854 4.089088 5.254581 5.284435 4.375841 5.456391 4.635875 5.632431 2.167096 1.100847 3.613501 4.152244 5.633366 4.938152 3.483062 3.711772 5.080720 4.851705 6.298304 4.802176 5.045257 3.713589 6.021599 6.272522 4.011161 5.359978 6.450635 6.217270 7.134024 1.779443 1.799491 0.000000 7.589449 2.924524 2.960628 4.195801 6.557711 6.811965 7.469160 7.384546 6.695572 6.472779 7.290537 7.532588 7.084148 7.263487 5.172564 5.377131 2.149307 1.105416 7.924508 8.485101 7.608039 7.561857 8.407717 5.690142 7.013749 5.406195 8.173152 6.397508 7.635419 8.566297 6.163794 7.940090 8.328433 7.263486 7.634803 5.419911 6.429405 4.792733 0.000000 7.879794 2.444102 3.315716 3.948658 6.153471 6.781417 6.809010 6.986052 6.724546 6.776471 6.667842 7.260125 6.986441 7.487766 4.633436 4.443074 2.177786 1.100804 7.860765 7.891753 6.712053 6.936988 8.034304 5.805296 7.505871 5.828149 7.417597 5.689184 7.405131 8.309009 6.078837 7.815204 8.516882 7.691523 7.992385 4.629420 5.376249 3.596554 1.787443 0.000000 7.781546 3.269098 2.687865 4.537179 6.923366 7.232288 7.498440 7.998691 6.809085 7.237542 7.012260 7.336165 8.017100 8.225289 5.541768 5.741071 2.150090 1.101097 8.329777 8.565644 7.583322 8.132942 8.969556 5.758626 7.756201 6.265402 7.730850 5.989615 7.227632 8.433427 7.203069 8.955853 9.219630 8.417430 7.671344 6.088466 6.659633 4.962142 1.785774 1.808901 0.000000 0.5064258 0.3170108 0.2789646 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= 223 223 223 224 224 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 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 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= 11062 LenP2D= 35974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.12D-03 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= 222 222 222 223 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.130031331928 -826.087451644239 0.042579687689 -826.426331612139 -0.338879967900 -826.262885827108 0.163445785031 -826.545706124847 -0.282820297739 -826.587243366047 -0.041537241200 -826.588220764975 -0.000977398927 -826.588488679723 -0.000267914748 -826.588517377049 -0.000028697326 -826.588525267909 -0.000007890860 -826.588242787150 0.000282480759 -826.588243594239 -0.000000807090 -826.588243543969 0.000000050271 -826.588243819110 -0.000000275141 -826.588243846002 -0.000000026892 -826.588243847270 -0.000000001268 -826.588243847478 -0.000000000208 -826.588243847479 -0.000000000001 -826.588243847518 -0.000000000039 -826.588243848 19 8.232566324973e+02 -4.900729502935e+03 1.765085060410e+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. 5.74865105e-01 7.68761759e-01 1.23404125e+00 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 8 8 7 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 -0.015969873 0.000836546 -0.018674891 0.013138916 0.015101386 0.016461062 -0.015090268 -0.052334570 -0.038366511 -0.028824165 -0.013543491 -0.018786911 -0.004221515 0.001913393 0.000415408 0.009230100 -0.003822967 0.000453313 -0.001688046 -0.000348182 0.005494643 -0.001720814 0.004393061 0.003492412 -0.003312738 -0.003773255 0.001961871 0.000655293 -0.003583130 -0.010376134 0.001566872 -0.005265901 0.010478180 0.003084260 -0.001838778 0.002071110 -0.001196882 0.007987567 -0.000532034 0.001090190 0.003428064 -0.007061116 -0.010612851 0.007471453 0.003858380 0.006170879 0.009070296 0.006154321 0.021419743 0.043584350 0.033016581 0.019410125 0.003381390 0.003430402 0.006426998 -0.000658962 0.002521908 -0.000839083 0.000331361 -0.002541388 0.001012189 0.001843732 0.001874909 -0.003036654 0.000078708 -0.000947738 -0.000541961 -0.002330391 -0.001000008 -0.003731999 0.005694323 0.006051242 -0.001052534 0.000938200 0.002901902 -0.001083845 0.000338536 0.002811612 -0.000375220 -0.000086734 0.000992331 0.000042759 0.000632209 -0.000235739 0.002051703 -0.001838159 -0.000115456 -0.000160545 0.003561665 -0.001437009 0.001308047 -0.000422769 0.000090845 -0.000691713 0.001472671 0.000341115 -0.002180123 -0.000464279 0.001345290 0.000434612 0.001080901 -0.000937209 0.007219846 -0.012250933 -0.004448042 0.002391409 -0.000676374 -0.000454661 0.000004754 -0.002493160 0.000403784 0.001495928 -0.002591223 0.003577205 0.000721681 -0.001281394 -0.002741832 -0.003292244 -0.000499055 -0.000551754 0.000746769 -0.003036104 -0.000991390 0.052334570 0.010042775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -826.602931124244 -826.602981918961 -0.000050794717 -826.602695478685 0.000286440276 -826.602691761937 0.000003716748 -826.602696635384 -0.000004873447 -826.602696629526 0.000000005858 -826.602696644033 -0.000000014506 -826.602696644989 -0.000000000956 -826.602696645188 -0.000000000199 -826.602696645222 -0.000000000034 -826.602696645201 0.000000000021 -826.602696645 11 8.224887135665e+02 -4.859082362408e+03 1.744758551418e+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. (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 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 -18.821911 -18.760479 -18.738943 -14.048016 -10.029575 -9.957063 -9.925564 -9.924364 -9.911320 -9.906241 -9.898205 -9.895918 -9.890386 -9.890109 -9.888922 -9.881619 -9.880512 -9.866765 -1.009812 -0.943769 -0.904148 -0.827722 -0.761652 -0.716957 -0.694891 -0.680757 -0.660426 -0.657995 -0.631819 -0.568429 -0.558088 -0.538619 -0.518678 -0.494376 -0.489662 -0.457151 -0.436906 -0.432420 -0.424253 -0.417115 -0.413419 -0.405383 -0.396927 -0.386612 -0.385051 -0.379823 -0.370720 -0.361149 -0.361065 -0.347228 -0.345293 -0.343459 -0.331011 -0.322091 -0.315397 -0.309254 -0.301705 -0.299812 -0.290825 -0.287432 -0.281706 -0.268792 -0.264391 -0.249222 -0.244962 -0.231398 -0.229415 -0.223633 -0.196595 -0.059016 -0.033999 -0.002994 0.055631 0.068615 0.084062 0.089201 0.096588 0.097365 0.109663 0.122074 0.126863 0.130750 0.135810 0.137989 0.139167 0.141185 0.145277 0.148974 0.153958 0.159437 0.161214 0.168829 0.170008 0.174782 0.179424 0.185195 0.189607 0.191594 0.195311 0.196239 0.207210 0.212661 0.218624 0.221289 0.224184 0.230039 0.237479 0.244058 0.251563 0.255589 0.263042 0.266690 0.275883 0.278800 0.287772 0.294049 0.299555 0.311145 0.324289 0.325795 0.330200 0.343319 0.352744 0.357796 0.364483 0.371253 0.378049 0.384222 0.393854 0.403738 0.407378 0.422093 0.430016 0.448776 0.454646 0.456589 0.476275 0.488278 0.494320 0.501593 0.507032 0.516554 0.522839 0.524927 0.545622 0.562317 0.569956 0.576747 0.590111 0.593178 0.631742 0.642907 0.645052 0.680719 0.689098 0.701198 0.714010 0.725645 0.760863 0.811403 0.813519 0.833183 0.837391 0.842590 0.861188 0.864462 0.872933 0.888066 0.922521 0.925238 0.937427 0.958013 0.970299 0.998129 1.013933 1.016815 1.037256 1.060271 1.064777 1.071412 1.093242 1.097752 1.103282 1.115333 1.134836 1.141246 1.154553 1.162582 1.174006 1.188773 1.198099 1.203859 1.210913 1.231474 1.259224 1.277811 1.295789 1.306437 1.323535 1.422659 1.433181 1.450612 1.469235 1.521581 1.558476 1.627265 1.704576 1.773518 22.360756 22.442852 22.530764 22.577509 22.597691 22.612123 22.633639 22.643811 22.658940 22.686120 22.689013 22.705183 22.726314 22.734103 31.525503 41.491367 41.514060 41.555262 29.115906 29.117158 29.118395 22.045596 15.958289 15.953732 15.958771 15.959174 15.955160 15.955011 15.957009 15.956951 15.956893 15.957833 15.958009 15.956911 15.958306 15.956744 2.476756 2.731120 2.513466 2.027444 1.471832 1.335462 1.472953 1.507141 1.503969 1.457246 1.486518 1.598332 1.460017 1.433113 1.491333 1.495226 1.348432 1.366098 1.808801 1.495984 1.219505 1.300413 1.157035 1.300801 1.356148 1.091964 1.075939 1.046695 1.378363 1.120741 1.416496 1.505852 1.603425 1.378077 1.338053 1.291305 1.286417 1.329260 1.359017 1.763722 1.320456 1.198201 1.292496 1.405499 1.623026 1.626240 1.610865 1.878034 2.103245 2.373556 2.216419 1.906772 2.258201 3.030856 1.486834 1.154003 1.196607 1.069337 1.524915 1.220168 1.062347 1.244400 1.178099 1.387169 1.001597 1.277613 1.199540 1.278963 1.437802 1.275526 1.196268 1.228609 1.402505 1.267043 1.165135 1.467730 1.220712 1.533020 1.375943 1.481596 1.421763 1.397427 1.341729 1.329275 1.255731 1.373284 1.328435 1.467448 1.551344 1.413880 1.279689 1.211368 1.512337 1.361529 1.727216 1.442089 1.484632 1.475201 1.612742 1.366373 1.656569 1.601617 1.482888 1.672990 1.854442 1.519269 1.898587 2.303989 2.388577 1.793535 1.821672 2.457075 2.248177 1.849450 2.053485 2.208266 2.129143 2.097195 2.458046 2.509860 2.142874 2.907496 2.533563 2.272893 2.198771 2.425618 2.110419 1.972170 2.310796 2.261463 2.176564 2.298599 2.016656 2.286917 2.345194 2.019458 2.221224 2.527219 2.284900 2.305628 2.024739 2.731259 2.501224 2.480448 2.271202 2.677843 2.875686 2.526240 2.903269 3.000862 3.044149 2.895964 2.941192 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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 1.13236 0.85945 0.94262 0.93130 1.24290 1.06505 1.12500 0.47281 0.29264 0.40642 1.13261 0.85901 0.97070 0.91880 0.93345 1.18687 1.22422 0.21670 0.39025 0.45320 1.13255 0.85914 0.98122 0.84549 1.30231 1.05070 1.01896 0.42169 0.25955 0.33777 1.16034 0.82948 0.93598 0.87316 0.71798 1.00305 1.00971 -0.01285 0.24466 0.24474 1.17439 0.81386 0.71921 0.57036 0.81845 0.87390 0.87372 -0.05132 -0.04637 -0.02454 1.17432 0.81396 0.72104 0.59820 0.90253 0.86450 0.85146 0.10933 -0.00372 0.00379 1.17431 0.81411 0.72100 0.66530 0.89690 0.87042 0.88323 0.20351 0.09961 0.16063 1.17430 0.81412 0.72011 0.67551 0.89542 0.86221 0.89670 0.19232 0.10741 0.14439 1.17444 0.81398 0.73679 0.60959 0.92958 0.86269 0.74803 0.19927 0.10478 0.01973 1.17425 0.81417 0.71864 0.65926 0.91488 0.86597 0.89170 0.19432 0.08365 0.17590 1.17428 0.81422 0.72060 0.63751 0.91836 0.85810 0.88413 0.18969 0.07793 0.12734 1.17430 0.81417 0.72466 0.62370 0.90979 0.89213 0.85787 0.18884 0.16330 0.08352 1.17429 0.81422 0.72142 0.63461 0.90823 0.89176 0.85502 0.18713 0.14989 0.05874 1.17430 0.81424 0.72216 0.62999 0.90380 0.87181 0.87634 0.19473 0.09857 0.12427 1.17452 0.81379 0.77460 0.41797 0.90673 0.79536 0.81321 -0.04605 0.13807 0.10150 1.17416 0.81429 0.72387 0.71538 0.94832 0.90236 0.89184 0.22549 0.19991 0.18953 1.17471 0.81406 0.81635 0.21264 0.87296 0.80582 0.73929 0.07187 0.07986 0.13593 1.17418 0.81436 0.72864 0.71022 0.86359 0.94217 0.93801 0.15262 0.21239 0.21642 0.51191 0.30115 0.51216 0.27937 0.51585 0.28954 0.51735 0.28253 0.51273 0.28092 0.51335 0.20050 0.51138 0.24784 0.51321 0.26139 0.51409 0.29035 0.51371 0.26165 0.51473 0.29132 0.51061 0.28485 0.51492 0.28572 0.51467 0.29118 0.51373 0.29557 0.51516 0.28255 0.49057 0.17326 0.50342 0.24713 0.51009 0.25345 0.50517 0.23327 0.50192 0.24511 0.50580 0.24968 0.50439 0.24764 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 O O N 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 -0.470557 -0.285819 -0.209370 -0.006262 0.278344 -0.035426 -0.489018 -0.482499 -0.198880 -0.492738 -0.402157 -0.432291 -0.395312 -0.410210 0.110305 -0.785147 0.276510 -0.752605 0.186943 0.208473 0.194607 0.200127 0.206345 0.286145 0.240782 0.225405 0.195561 0.224641 0.193952 0.204542 0.199363 0.194144 0.190698 0.202300 0.336166 0.249447 0.236459 0.261564 0.252968 0.244527 0.247974 0.00000 2.60895757e-01 9.38052952e-01 1.25833982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6631 2.3843 3.1984 4.0440 -101.5253 -106.3669 -109.3630 3.5776 -0.8370 -0.6615 4.2265 -0.6152 -3.6113 3.5776 -0.8370 -0.6615 84.4480 -9.7944 -13.5238 -10.4514 26.0068 13.7491 13.7633 5.9651 -11.9809 -0.3676 -2773.9701 -1654.8630 -1258.4701 87.6921 -131.3357 128.0439 57.8087 -170.2963 9.5119 -885.2891 -755.4293 -475.0162 -50.5735 -39.3829 24.5957 0 -826.6026966 2.598E-9 7.039E-6 3.1422863,-0.457392,-2.6848943,2.6598236,-0.6223136,-0.4918213 C01 [X(C14H23N1O3)] 0.2608958 0.938053 1.2583398 @ 0.000003869 0.000008237 0.000004523 -0.000002654 -0.000002942 -0.000000638 -0.000000433 -0.000008224 -0.000013698 0.000002653 -0.000001516 -0.000013826 0.000001376 -0.000000360 -0.000010204 0.000000337 0.000005344 0.000008241 -0.000002630 0.000000401 0.000005175 0.000000542 -0.000003546 0.000004371 -0.000003852 -0.000005731 -0.000016674 0.000000623 0.000001599 -0.000001404 0.000001229 -0.000006778 -0.000005351 0.000000195 0.000001578 0.000005144 0.000002462 0.000003118 0.000000080 -0.000000513 0.000004211 0.000001571 0.000002371 0.000005661 0.000010123 0.000000669 -0.000007134 0.000001261 -0.000006497 0.000003220 0.000021363 0.000011468 -0.000019918 0.000046509 -0.000001257 0.000002029 0.000000031 0.000000200 -0.000000719 -0.000000675 0.000001003 -0.000002203 -0.000000332 0.000001610 -0.000000013 0.000002364 0.000000671 0.000001156 0.000001682 -0.000000675 0.000001204 -0.000000314 -0.000000906 0.000003904 0.000000951 0.000000575 0.000002212 0.000001435 -0.000001397 -0.000000916 -0.000001919 -0.000001086 -0.000001056 -0.000002669 -0.000001543 -0.000000158 -0.000004241 -0.000002180 0.000001091 -0.000003260 0.000001096 0.000000812 0.000003258 0.000001065 0.000001442 0.000004627 0.000000171 0.000003363 0.000002440 0.000000921 0.000003219 0.000002863 -0.000003277 0.000002347 -0.000001601 -0.000000269 0.000000105 0.000002965 0.000000241 -0.000001210 0.000000145 0.000001081 -0.000003005 0.000000636 -0.000001152 0.000003500 -0.000012462 -0.000003174 0.000004777 -0.000016083 -0.000002932 0.000000899 -0.000026404 230.15469999999988 AuxInfo=1/0/N:16,18,14,13,11,10,12,8,7,15,17,6,9,5,4,3,1,2/CRV:10.3,11.3,15.2,16.1/rA:41OOO1N2CCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s1s6;s6;s7;s9s11;s8;s10s13;s4s5;s15;s2s3;s17;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000285037 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:16,18,14,13,11,10,12,8,7,15,17,6,9,5,4,3,1,2/CRV:10.3,11.3,15.2,16.1/rA:41OOO1N2CCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s1s6;s6;s7;s9s11;s8;s10s13;s4s5;s15;s2s3;s17;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16723.inp" -scrdir="/scratch/" chk=000285037-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 000285037 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 16 16 14 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 15.9949146 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 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 0 0 2 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| 0.000452 0.000101 0.094677 0.026956 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.666182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.2324216536 226 524 226 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 230.15469999999988 AuxInfo=1/0/N:16,18,14,13,11,10,12,8,7,15,17,6,9,5,4,3,1,2/CRV:10.3,11.3,15.2,16.1/rA:41OOO1N2CCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s1s6;s6;s7;s9s11;s8;s10s13;s4s5;s15;s2s3;s17;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630125 0.000000 5.119861 2.364017 0.000000 4.259387 1.510816 2.726451 0.000000 3.851802 3.771316 5.006671 2.431519 0.000000 2.408889 4.341738 4.913503 2.839922 1.573723 0.000000 4.266137 4.573163 5.629979 3.365149 1.567136 2.545662 0.000000 4.898192 4.736511 6.289604 3.598957 1.565111 2.518671 2.568599 0.000000 1.486796 4.405729 4.263065 2.985766 2.618206 1.544840 2.993045 3.933411 0.000000 2.906627 4.457281 5.005601 3.147084 2.597784 1.548267 3.947353 2.975749 2.581101 0.000000 3.852569 4.555656 5.008454 3.422796 2.586042 2.982324 1.545248 3.952720 2.570112 4.454678 0.000000 2.474401 5.049916 4.947022 3.741413 3.033984 2.558282 2.544972 4.409240 1.544762 3.949564 1.546612 0.000000 5.188130 4.849890 6.382539 3.856666 2.590450 2.971548 3.960655 1.547378 4.466288 2.559619 5.164433 5.356310 0.000000 4.247802 5.258742 6.260923 4.092713 3.042604 2.551862 4.446250 2.555125 3.938118 1.546747 5.366076 5.102643 1.547645 0.000000 4.636786 2.319733 3.994234 1.313609 1.548592 2.644710 2.507762 2.529223 3.272770 3.207533 3.097755 3.772910 3.111243 3.757245 0.000000 6.131532 2.705112 4.865642 2.508447 2.643589 4.031244 3.217370 3.007261 4.744536 4.517484 4.002679 5.023056 3.617421 4.702338 1.516293 0.000000 5.817457 1.421806 1.241892 2.427951 4.848395 5.089795 5.561454 5.965269 4.776384 5.126425 5.201590 5.447744 6.011033 6.155223 3.554626 4.100455 0.000000 7.311874 2.383374 2.469132 3.752813 6.131190 6.507955 6.850198 7.090539 6.287349 6.424069 6.562196 6.930059 7.024615 7.298075 4.702434 4.860754 1.517374 0.000000 2.542782 5.416890 5.981001 3.916728 2.141685 1.114975 2.701402 2.640371 2.124926 2.151965 3.282234 2.746005 3.229838 2.722587 3.533871 4.772353 6.192572 7.614546 0.000000 4.327866 5.610901 6.581068 4.319283 2.172354 2.773662 1.109619 2.702814 3.335067 4.185496 2.179250 2.787849 4.135618 4.506132 3.455832 4.143029 6.587091 7.909300 2.458484 0.000000 5.353497 4.688482 6.050662 3.751811 2.214422 3.523053 1.107742 2.849072 4.026313 4.791505 2.194753 3.511509 4.310706 5.107492 2.702509 2.848220 5.793242 6.926065 3.714290 1.777723 0.000000 5.887308 4.888377 6.720472 3.997629 2.213169 3.502228 2.825940 1.106674 4.794883 4.006468 4.300717 5.071667 2.195331 3.518233 2.747038 2.627846 6.229988 7.210617 3.654337 3.046285 2.657741 0.000000 4.878486 5.732185 7.099818 4.483129 2.170502 2.726430 2.723502 1.109341 4.120016 3.327424 4.127847 4.436404 2.178878 2.804928 3.473105 4.011171 6.898661 8.098009 2.369039 2.387059 3.116175 1.773886 0.000000 2.133099 3.604969 3.169993 2.355912 2.962039 2.184854 3.494981 4.371459 1.106139 2.826675 2.921458 2.193096 4.749053 4.291807 3.062248 4.532381 3.767159 5.281856 3.057989 4.098494 4.379359 5.143289 4.794690 0.000000 2.453857 5.250879 5.370521 3.962471 3.534161 2.162454 4.705229 3.956201 2.729894 1.104081 5.004400 4.171126 3.515503 2.191593 4.206819 5.579574 5.699938 7.024017 2.482614 4.817972 5.651878 5.027311 4.110769 3.040572 0.000000 3.390280 3.625943 4.160367 2.523080 2.883257 2.186147 4.313240 3.427668 2.881894 1.105791 4.685487 4.305741 2.881171 2.190782 2.916725 4.196070 4.204326 5.429905 3.078137 4.793027 5.045154 4.302654 4.049937 2.685124 1.777899 0.000000 4.641041 5.466839 5.864284 4.457175 3.539630 3.985002 2.182582 4.743427 3.521024 5.498337 1.107029 2.185202 6.078209 6.341196 4.067444 4.747403 6.070942 7.367242 4.094389 2.512825 2.509052 4.957690 4.777983 3.919384 6.003523 5.783494 0.000000 4.268937 3.743876 4.164949 2.866544 2.862972 3.398118 2.187104 4.327755 2.875492 4.681946 1.107365 2.185832 5.405034 5.684176 2.778262 3.594658 4.296477 5.595537 3.984460 3.098363 2.537981 4.577227 4.749076 2.793022 5.295490 4.649671 1.777598 0.000000 2.801688 5.393266 4.840824 4.255643 4.033058 3.513078 3.507957 5.473186 2.184972 4.758520 2.190468 1.108505 6.366353 6.042105 4.527270 5.755950 5.526832 6.983091 3.767929 3.808841 4.358488 6.105450 5.542943 2.480009 4.848167 4.982949 2.534266 2.500247 0.000000 2.586728 6.039045 6.013696 4.657640 3.452278 2.848846 2.825640 4.565870 2.156451 4.250002 2.184891 1.109212 5.565855 5.229588 4.512212 5.714038 6.510126 7.998389 2.578202 2.612580 3.820765 5.271360 4.317011 3.078362 4.350256 4.841776 2.496016 3.098722 1.784585 0.000000 5.590484 4.120449 5.833183 3.409257 2.868605 3.410908 4.322448 2.187542 4.743795 2.862915 5.406996 5.704252 1.109683 2.181231 2.791866 3.113410 5.304847 6.166756 3.957927 4.744196 4.552748 2.536356 3.097969 4.771295 3.880137 2.743238 6.373046 5.421177 6.630754 6.104677 0.000000 6.130739 5.806827 7.446346 4.914898 3.541690 3.966556 4.746978 2.183088 5.494796 3.519471 6.074192 6.316746 1.107618 2.194310 4.087400 4.324992 7.010565 7.930646 4.025171 4.772281 4.971949 2.505062 2.510815 5.839805 4.356180 3.894320 6.911550 6.374796 7.360649 6.417611 1.777821 0.000000 4.297857 6.223154 7.131043 4.952024 3.481597 2.845096 4.640849 2.847149 4.213652 2.179861 5.604534 5.231068 2.177787 1.110196 4.517663 5.460431 7.114770 8.322072 2.557137 4.429446 5.358643 3.835809 2.645170 4.800996 2.476322 3.096306 6.479154 6.113296 6.208051 5.120088 3.089519 2.485489 0.000000 4.920037 5.645318 6.586838 4.665832 4.034389 3.513039 5.500613 3.514278 4.760509 2.191017 6.369670 6.050606 2.190322 1.107315 4.496501 5.355498 6.448542 7.463652 3.754429 5.608899 6.123970 4.360407 3.826686 4.967953 2.562254 2.497267 7.378036 6.597323 6.924134 6.221702 2.486236 2.549345 1.779601 0.000000 0.989936 5.895883 4.986169 4.653584 4.609275 3.271690 4.897624 5.781435 2.028816 3.738499 4.198260 2.734505 6.086990 5.155652 5.213822 6.710086 5.856771 7.332776 3.492559 5.035788 5.955803 6.729518 5.810620 2.330943 3.235437 4.033551 4.897408 4.489754 2.653712 2.955652 6.400315 7.062074 5.259710 5.759586 0.000000 6.651091 3.103308 5.387265 3.049008 3.154909 4.440217 4.019137 3.046374 5.371990 4.594590 4.966166 5.857185 3.241803 4.481391 2.162518 1.106824 4.516327 5.101486 5.154186 4.812903 3.695104 2.589057 4.114474 5.165884 5.687026 4.225706 5.754963 4.630165 6.647869 6.489241 2.534557 3.779408 5.305196 4.966295 7.296469 0.000000 6.466242 3.713024 5.744410 3.349585 2.753993 4.304682 2.874621 2.920513 5.066069 5.027047 3.856793 5.072513 3.886662 5.088282 2.173135 1.101754 5.061694 5.844268 4.836341 3.682459 2.185970 2.262351 3.743566 5.049625 6.083673 4.917177 4.407055 3.634332 5.863366 5.623681 3.636941 4.451103 5.670739 5.861064 7.086347 1.782593 0.000000 6.680082 2.329192 4.517388 2.701182 3.522945 4.802072 3.917855 4.089089 5.254582 5.284436 4.375842 5.456391 4.635876 5.632431 2.167096 1.100848 3.613501 4.152244 5.633367 4.938153 3.483062 3.711772 5.080720 4.851705 6.298304 4.802177 5.045258 3.713590 6.021599 6.272523 4.011161 5.359978 6.450635 6.217270 7.134024 1.779442 1.799491 0.000000 7.589448 2.924525 2.960628 4.195801 6.557711 6.811965 7.469161 7.384546 6.695572 6.472779 7.290537 7.532588 7.084148 7.263486 5.172564 5.377132 2.149307 1.105417 7.924508 8.485101 7.608038 7.561857 8.407717 5.690142 7.013749 5.406195 8.173153 6.397508 7.635419 8.566297 6.163795 7.940091 8.328434 7.263486 7.634803 5.419912 6.429405 4.792733 0.000000 7.879793 2.444102 3.315716 3.948657 6.153471 6.781417 6.809010 6.986052 6.724546 6.776471 6.667842 7.260124 6.986441 7.487766 4.633436 4.443074 2.177784 1.100804 7.860765 7.891752 6.712053 6.936988 8.034303 5.805296 7.505871 5.828149 7.417596 5.689184 7.405130 8.309009 6.078837 7.815205 8.516882 7.691523 7.992385 4.629420 5.376248 3.596554 1.787443 0.000000 7.781546 3.269099 2.687866 4.537179 6.923367 7.232288 7.498441 7.998692 6.809085 7.237542 7.012260 7.336165 8.017100 8.225289 5.541768 5.741072 2.150090 1.101097 8.329777 8.565644 7.583322 8.132943 8.969556 5.758626 7.756201 6.265403 7.730850 5.989615 7.227633 8.433427 7.203069 8.955853 9.219630 8.417431 7.671344 6.088467 6.659633 4.962142 1.785775 1.808901 0.000000 C14H23NO3 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 0 230.15469999999988 AuxInfo=1/0/N:16,18,14,13,11,10,12,8,7,15,17,6,9,5,4,3,1,2/CRV:10.3,11.3,15.2,16.1/rA:41OOO1N2CCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s5;s1s6;s6;s7;s9s11;s8;s10s13;s4s5;s15;s2s3;s17;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5064259 0.3170108 0.2789646 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= 11062 LenP2D= 35974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.12D-03 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -826.156864212331 -826.049774934181 0.107089278150 -826.387572080546 -0.337797146365 -826.394175816946 -0.006603736400 -826.532204396443 -0.138028579498 -826.600935365963 -0.068730969520 -826.601702513820 -0.000767147857 -826.602581881735 -0.000879367914 -826.602627138355 -0.000045256620 -826.602629560251 -0.000002421897 -826.602942057371 -0.000312497120 -826.602942806675 -0.000000749304 -826.602942738535 0.000000068140 -826.602942865594 -0.000000127059 -826.602942869441 -0.000000003846 -826.602942871355 -0.000000001914 -826.602942871514 -0.000000000159 -826.602942871533 -0.000000000019 -826.602942871483 0.000000000050 -826.602942871 19 8.224876666661e+02 -4.859081267277e+03 1.744758236086e+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= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860056. 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= 1.08D-14 1.00D-09 XBig12= 2.07D+02 5.67D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.14D+02 3.10D+00. 123 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.53D-01 6.77D-02. 123 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 9.20D-05 1.15D-03. 62 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 6.88D-09 9.24D-06. 3 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.33D-13 6.21D-08. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 3.12D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 559 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.047 -6.842 165.638 6.607 -6.777 148.092 299.058 -14.318 282.364 20.787 -33.176 244.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3783.300S 2018-03-29T05:28:00.000+02:00 -18.82192 -18.76049 -18.73893 -14.04800 -10.02959 -9.95706 -9.92559 -9.92437 -9.91132 -9.90623 -9.89822 -9.89594 -9.89040 -9.89012 -9.88893 -9.88163 -9.88053 -9.86679 -1.00982 -0.94377 -0.90414 -0.82772 -0.76167 -0.71698 -0.69489 -0.68076 -0.66042 -0.65799 -0.63182 -0.56843 -0.55809 -0.53862 -0.51869 -0.49438 -0.48966 -0.45715 -0.43691 -0.43242 -0.42427 -0.41713 -0.41344 -0.40538 -0.39693 -0.38662 -0.38506 -0.37982 -0.37072 -0.36115 -0.36106 -0.34723 -0.34529 -0.34346 -0.33101 -0.32209 -0.31539 -0.30925 -0.30170 -0.29981 -0.29083 -0.28743 -0.28171 -0.26879 -0.26439 -0.24922 -0.24496 -0.23139 -0.22941 -0.22364 -0.19659 -0.05902 -0.03400 -0.00299 0.05563 0.06861 0.08405 0.08920 0.09659 0.09736 0.10966 0.12207 0.12686 0.13074 0.13581 0.13799 0.13917 0.14118 0.14528 0.14896 0.15396 0.15943 0.16120 0.16883 0.17000 0.17478 0.17942 0.18519 0.18960 0.19159 0.19531 0.19623 0.20721 0.21266 0.21862 0.22130 0.22419 0.23004 0.23748 0.24405 0.25156 0.25558 0.26304 0.26669 0.27588 0.27880 0.28775 0.29403 0.29955 0.31114 0.32426 0.32571 0.33016 0.34331 0.35271 0.35780 0.36442 0.37125 0.37805 0.38421 0.39385 0.40373 0.40738 0.42208 0.42996 0.44876 0.45465 0.45659 0.47626 0.48827 0.49429 0.50159 0.50702 0.51654 0.52283 0.52490 0.54562 0.56230 0.56994 0.57661 0.59011 0.59317 0.63173 0.64288 0.64504 0.68068 0.68916 0.70115 0.71394 0.72563 0.76085 0.81140 0.81349 0.83313 0.83738 0.84259 0.86118 0.86445 0.87292 0.88807 0.92253 0.92524 0.93736 0.95802 0.97027 0.99811 1.01392 1.01681 1.03726 1.06026 1.06477 1.07141 1.09324 1.09777 1.10329 1.11533 1.13483 1.14123 1.15455 1.16258 1.17399 1.18876 1.19810 1.20387 1.21090 1.23147 1.25924 1.27781 1.29577 1.30644 1.32353 1.42267 1.43316 1.45062 1.46925 1.52160 1.55850 1.62725 1.70455 1.77352 22.36074 22.44284 22.53076 22.57749 22.59768 22.61212 22.63363 22.64380 22.65893 22.68611 22.68900 22.70517 22.72629 22.73409 31.52552 41.49136 41.51405 41.55527 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 O O N 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 -0.470527 -0.285760 -0.209261 -0.006242 0.277394 -0.035400 -0.488654 -0.482407 -0.199005 -0.492705 -0.402629 -0.431930 -0.395211 -0.410314 0.110709 -0.785142 0.276227 -0.752617 0.187036 0.208435 0.194609 0.200138 0.206369 0.286163 0.240802 0.225407 0.195622 0.224749 0.193925 0.204480 0.199343 0.194129 0.190770 0.202340 0.336157 0.249464 0.236474 0.261562 0.252971 0.244544 0.247987 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 O O N C C C C C C C C C C C C C C -0.134370 -0.285760 -0.209261 -0.006242 0.277394 0.151636 -0.085611 -0.075900 0.087158 -0.026495 0.017742 -0.033524 -0.001740 -0.017205 0.110709 -0.037642 0.276227 -0.007115 0.00000 -3.59513365e-01 -1.10724221e+00 1.08423383e+00 1.85047177e+02 -6.84244371e+00 1.65638348e+02 6.60707687e+00 -6.77656696e+00 1.48091576e+02 -0.0010 -0.0008 0.0006 7.0248 11.0003 23.8018 39.9697 44.5450 51.0068 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 32.6339 43.3562 49.4628 65.5304 78.0986 109.3457 125.3340 141.9199 155.6848 174.5603 212.7304 224.2603 235.3656 263.5839 294.8491 300.9825 321.0911 337.0554 342.0932 371.4735 384.9904 408.0150 424.2865 453.1186 458.4915 520.7046 527.2173 530.2842 561.3021 563.1555 604.4219 605.0435 701.3852 788.5353 799.9439 824.6861 838.7193 851.0388 859.1842 868.2315 880.1712 912.9422 927.1389 944.0092 968.4807 988.0803 989.6510 1000.1169 1014.5336 1035.3113 1039.1635 1049.6768 1060.8249 1092.2284 1101.8996 1110.4184 1115.4584 1128.7402 1143.3790 1150.8845 1159.4966 1181.3687 1191.6450 1223.8114 1235.4663 1252.0134 1259.1973 1296.6334 1308.8557 1313.4443 1317.3746 1319.3517 1335.1998 1339.7806 1341.6379 1344.8405 1353.7600 1357.7220 1380.4571 1387.1444 1388.1669 1446.1454 1453.3172 1456.9375 1462.9080 1463.9168 1467.0646 1468.3073 1471.1736 1474.3113 1481.5680 1485.2457 1576.9586 1682.7490 2929.5592 2963.4247 2966.0448 2968.0883 2969.7363 2975.5569 2986.1745 2993.2803 3004.8852 3005.9187 3014.3020 3025.3274 3026.0393 3030.9863 3034.1368 3038.5729 3048.1601 3070.7962 3081.2058 3100.4462 3120.6420 3136.2739 3571.6550 5.5035 1.5461 1.8133 4.8651 2.8401 3.8829 3.7698 2.2121 1.6276 2.9447 2.3708 3.4811 1.0848 3.6688 2.3888 3.2330 3.9410 3.8662 2.2959 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