Gaussian 09 GINC-KIMIK2063 CBGUSER 000217413 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:15,12,11,10,17,14,18,4,7,13,6,5,8,9,16,3,2,1/CRV:5.3,6.3,7.3,10.3,14.3,15.3/rA:43ONCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s6;s3;s8;s2;s8;s9;s9;s10;s1s13;s14;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16832.inp" -scrdir="/scratch/" chk=000217413.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 000217413 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 16 43 5 7 11 4 5 6 9 7 19 20 21 22 8 23 24 25 26 10 12 27 13 14 15 28 29 30 31 32 33 34 35 16 36 17 37 38 39 40 18 18 41 42 1.3764 0.9874 1.4965 1.5001 1.4933 1.5611 1.5627 1.5475 1.5267 1.5411 1.1041 1.1005 1.1069 1.1164 1.5474 1.1072 1.1077 1.1111 1.1042 1.545 1.5344 1.1187 1.402 1.406 1.5268 1.1089 1.1064 1.1004 1.1011 1.1012 1.0949 1.095 1.0996 1.4016 1.0875 1.3964 1.0916 1.0961 1.0957 1.0958 1.402 1.3967 1.0904 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 4 4 4 5 5 6 3 3 3 7 7 19 2 2 2 3 3 21 3 3 3 8 8 23 2 2 2 4 4 25 6 6 6 10 10 12 3 3 13 8 8 8 15 15 28 2 2 2 30 30 31 8 8 8 33 33 34 9 9 16 9 9 17 10 10 10 38 38 39 1 1 13 14 14 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 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 15 15 15 16 16 16 17 17 17 18 18 18 43 7 11 11 5 6 9 6 9 9 7 19 20 19 20 20 3 21 22 21 22 22 8 23 24 23 24 24 4 25 26 25 26 26 10 12 27 12 27 27 13 14 14 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 38 39 40 39 40 40 13 18 18 18 41 41 17 42 42 112.1159 104.5117 111.7839 111.7229 103.7868 110.4512 109.3186 110.4303 113.9868 108.7788 106.3465 111.1482 111.8874 110.3073 111.3397 105.8877 109.3515 111.9804 106.4798 112.8225 110.1309 105.8296 113.9605 109.0757 108.8026 109.8817 109.9425 104.7664 107.9089 106.6518 112.1034 110.9582 112.228 106.8734 110.0243 110.6847 108.8928 111.0825 107.7915 108.2765 118.7567 122.3272 118.914 112.6462 109.2003 109.9369 109.0376 109.8156 105.9788 114.793 108.9721 108.7977 108.5094 108.4803 107.0138 111.8418 111.2434 111.1409 107.3198 107.4639 107.6151 118.9552 121.8811 119.1633 121.0382 119.6287 119.3331 111.5458 111.0492 111.6925 107.4364 107.4671 107.4283 114.9968 122.2552 122.748 120.9221 119.6596 119.4183 117.4223 121.5375 121.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 6 6 6 12 12 12 27 27 27 6 6 6 10 10 10 27 27 27 3 3 14 14 3 3 13 13 8 8 8 28 28 28 29 29 29 9 9 36 36 9 9 37 37 1 1 13 13 14 14 41 41 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 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 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 18 3 21 22 3 21 22 4 25 26 4 25 26 30 31 32 30 31 32 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 8 23 24 8 23 24 8 23 24 13 14 13 14 13 14 2 25 26 2 25 26 2 25 26 10 12 27 10 12 27 10 12 27 15 28 29 15 28 29 15 28 29 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 1 18 1 18 18 41 18 41 17 42 17 42 16 42 16 42 179.7376 -0.3169 -26.5764 -152.3853 92.3902 94.4317 -31.3772 -146.6018 28.7491 -90.5266 152.8281 -92.2994 148.4249 31.7796 -56.9132 -178.8228 64.8266 59.8112 -62.0984 -178.4489 3.7432 -116.3397 125.5136 -114.6232 125.294 7.1472 125.7203 5.6375 -112.5092 14.0591 139.3825 -102.6182 132.4398 -102.2367 15.7626 -104.7581 20.5654 138.5647 174.8882 51.6959 -62.0468 60.6629 -62.5293 -176.272 -65.1302 171.6776 57.9349 56.3868 -124.1531 172.0056 -8.5342 -64.295 115.1651 -20.2526 96.2514 -144.2565 100.3736 -143.1224 -23.6303 -142.3711 -25.867 93.625 138.0908 -98.7587 20.1564 -99.1565 23.994 142.9092 15.6488 138.7993 -102.2856 -169.6687 -48.367 67.5072 67.4143 -171.284 -55.4099 -51.0554 70.2463 -173.8796 -68.2381 171.7666 51.8701 54.2977 -65.6975 174.406 172.4744 52.4792 -67.4173 179.6011 -0.1661 0.1222 -179.645 -179.5964 0.349 -0.1371 179.8083 57.538 177.3492 -62.7514 -63.8563 55.9549 175.8543 -179.57 -59.7588 60.1407 179.9519 0.0066 -0.2745 179.7802 0.0203 179.9961 -179.9252 0.0506 179.9377 0.0415 -0.121 179.9828 0.1064 -179.9969 -179.8694 0.0273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11642 LenP2D= 37738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00234 0.00256 0.00297 0.00381 0.00451 0.00461 0.00699 0.00792 0.01806 0.01984 0.02003 0.02062 0.02064 0.02071 0.02090 0.02118 0.02131 0.02153 0.02284 0.02587 0.03400 0.03426 0.03559 0.04088 0.04627 0.04690 0.04714 0.04777 0.05054 0.05343 0.05382 0.05460 0.05493 0.05521 0.05577 0.05714 0.06153 0.06327 0.06394 0.06684 0.07086 0.07424 0.07668 0.08364 0.08677 0.09095 0.09267 0.09740 0.10114 0.12409 0.12752 0.13412 0.14148 0.15488 0.15708 0.15800 0.15943 0.15967 0.15993 0.15998 0.16001 0.16002 0.16016 0.16058 0.16085 0.16119 0.16229 0.17340 0.18266 0.18639 0.19335 0.21952 0.23327 0.23587 0.23895 0.24577 0.24726 0.25319 0.25559 0.27243 0.27727 0.28162 0.29419 0.29572 0.29712 0.30295 0.31395 0.31664 0.31793 0.31944 0.32515 0.32688 0.32738 0.32852 0.32968 0.33046 0.33153 0.33250 0.33365 0.33557 0.33577 0.33633 0.33679 0.33925 0.34139 0.34183 0.34208 0.34261 0.34472 0.34772 0.35097 0.35468 0.35775 0.37951 0.41713 0.41867 0.44908 0.45069 0.45842 0.47039 0.48768 0.49956 RFO step: Lambda=-1.44698441D-08. 1 2 0.00084259 0.00000045 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.66312 1.86945 2.81055 2.81498 2.80607 2.99463 3.00905 2.97751 2.91825 2.94612 2.08580 2.08783 2.08038 2.09021 2.93902 2.10095 2.09691 2.09315 2.08525 2.94192 2.92415 2.09777 2.68063 2.68719 2.91863 2.09655 2.09915 2.10876 2.08743 2.08704 2.09336 2.08775 2.08453 2.66572 2.06845 2.66914 2.06682 2.09135 2.08963 2.08787 2.67389 2.66683 2.07087 2.07437 1.93252 1.78808 1.98603 1.97754 1.77140 1.89245 1.94535 1.95207 2.00736 1.89091 1.83566 1.92546 1.95240 1.91563 1.95492 1.88011 1.89664 1.91459 1.88009 1.99969 1.89020 1.87902 2.08348 1.87979 1.86233 1.90342 1.86568 1.85696 1.84314 1.89214 1.93582 1.92790 1.97787 1.88561 1.89379 1.98201 1.88205 1.94179 1.87460 1.88575 2.07371 2.15180 2.05561 2.00402 1.89088 1.90181 1.89512 1.91137 1.85475 2.00255 1.90155 1.90291 1.89027 1.88249 1.88049 1.93583 1.93880 1.95317 1.88153 1.88294 1.86837 2.11347 2.11452 2.05520 2.11012 2.10455 2.06852 1.93525 1.93511 1.95485 1.88014 1.88116 1.87425 2.03341 2.13972 2.11005 2.11201 2.08785 2.08332 2.06498 2.11134 2.10687 -3.13676 0.00512 -0.63621 -2.83462 1.40800 1.50514 -0.69327 -2.73384 0.71869 -1.34762 2.86802 -1.42839 2.78849 0.72094 -1.01687 -3.13900 1.09620 1.01670 -1.10543 3.12977 0.14096 -1.92359 2.26709 -1.91686 2.30177 0.20926 2.28644 0.22188 -1.87063 0.29879 2.44684 -1.73896 2.31306 -1.82208 0.27532 -1.80355 0.34450 2.44189 -3.04031 1.06190 -0.92604 1.30395 -0.87703 -2.86496 -0.92647 -3.10744 1.18780 0.74485 -2.46745 2.74875 -0.46355 -1.33596 1.73493 -0.53633 1.50595 -2.65871 1.53483 -2.70607 -0.58754 -2.66082 -0.61853 1.50000 2.93438 -1.17995 0.90902 -1.17920 0.98966 3.07862 0.82179 2.99064 -1.20358 -3.00973 -0.88831 1.12256 1.08087 -3.08090 -1.07003 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0.00007 0.00010 0.00002 0.00004 0.00008 -0.00001 0.00007 0.00010 0.00002 0.00114 0.00120 0.00117 0.00119 0.00125 0.00121 0.00118 0.00124 0.00121 0.00026 0.00026 0.00025 0.00020 0.00020 0.00019 0.00021 0.00021 0.00020 0.00029 0.00025 0.00031 0.00030 0.00027 0.00032 0.00032 0.00028 0.00033 -0.00012 -0.00011 0.00012 0.00014 0.00012 0.00014 -0.00013 -0.00011 0.00026 0.00026 0.00026 0.00028 0.00029 0.00029 0.00027 0.00027 0.00027 -0.00007 -0.00004 -0.00008 -0.00006 0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00008 0.00005 0.00001 0.00000 -0.00005 -0.00008 -0.00007 0.00002 0.00003 0.00002 -0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00007 0.00015 0.00000 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0.00005 0.00018 0.00014 0.00013 0.00030 -0.00001 0.00036 0.00005 0.00031 0.00000 0.00008 0.00010 0.00004 0.00005 0.00008 0.00001 0.00007 0.00009 0.00003 0.00109 0.00114 0.00110 0.00113 0.00118 0.00114 0.00113 0.00118 0.00114 0.00021 0.00020 0.00020 0.00016 0.00016 0.00015 0.00017 0.00017 0.00016 0.00030 0.00026 0.00031 0.00031 0.00027 0.00031 0.00034 0.00030 0.00034 -0.00016 -0.00011 0.00013 0.00018 0.00014 0.00017 -0.00015 -0.00013 0.00020 0.00021 0.00021 0.00022 0.00022 0.00022 0.00021 0.00021 0.00021 -0.00006 -0.00004 -0.00010 -0.00008 0.00008 0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00003 -0.00002 0.00009 0.00004 2.66313 1.86945 2.81050 2.81490 2.80600 2.99465 3.00908 2.97753 2.91822 2.94618 2.08578 2.08783 2.08037 2.09022 2.93896 2.10096 2.09692 2.09316 2.08525 2.94195 2.92413 2.09777 2.68063 2.68720 2.91863 2.09656 2.09915 2.10878 2.08744 2.08704 2.09336 2.08775 2.08454 2.66574 2.06844 2.66912 2.06682 2.09135 2.08963 2.08787 2.67387 2.66684 2.07087 2.07437 1.93251 1.78811 1.98603 1.97753 1.77139 1.89238 1.94550 1.95207 2.00731 1.89088 1.83564 1.92547 1.95241 1.91557 1.95492 1.88015 1.89664 1.91449 1.88014 1.99971 1.89025 1.87902 2.08350 1.87979 1.86232 1.90344 1.86564 1.85697 1.84316 1.89218 1.93586 1.92782 1.97784 1.88561 1.89375 1.98204 1.88203 1.94184 1.87462 1.88571 2.07380 2.15170 2.05559 2.00402 1.89086 1.90181 1.89513 1.91138 1.85475 2.00255 1.90156 1.90293 1.89025 1.88249 1.88049 1.93590 1.93879 1.95313 1.88153 1.88293 1.86836 2.11346 2.11455 2.05518 2.11013 2.10453 2.06852 1.93526 1.93511 1.95484 1.88014 1.88116 1.87426 2.03340 2.13972 2.11006 2.11201 2.08786 2.08331 2.06497 2.11136 2.10686 -3.13679 0.00507 -0.63624 -2.83460 1.40805 1.50512 -0.69324 -2.73377 0.71867 -1.34758 2.86800 -1.42843 2.78850 0.72090 -1.01700 -3.13912 1.09607 1.01661 -1.10551 3.12968 0.14088 -1.92360 2.26700 -1.91691 2.30179 0.20921 2.28636 0.22188 -1.87070 0.29884 2.44677 -1.73898 2.31303 -1.82222 0.27521 -1.80365 0.34428 2.44171 -3.04026 1.06191 -0.92604 1.30405 -0.87697 -2.86491 -0.92629 -3.10731 1.18793 0.74515 -2.46746 2.74911 -0.46349 -1.33565 1.73493 -0.53626 1.50605 -2.65867 1.53488 -2.70600 -0.58753 -2.66075 -0.61844 1.50002 2.93547 -1.17881 0.91012 -1.17807 0.99084 3.07976 0.82292 2.99182 -1.20244 -3.00952 -0.88811 1.12276 1.08103 -3.08074 -1.06987 -0.97938 1.14203 -3.13029 -1.02973 -3.12204 1.07399 1.11292 -0.97939 -3.06655 -3.11655 1.07433 -1.01284 3.09138 -0.05053 0.01688 -3.12503 -3.08912 0.04931 -0.01785 3.12058 0.96051 3.04822 -1.14167 -1.15858 0.92914 3.02243 3.10629 -1.08918 1.00412 3.13651 -0.00534 -0.00477 3.13656 0.00732 -3.13561 -3.13117 0.00908 3.13567 -0.00429 -0.00564 3.13758 0.00465 -3.13857 -3.13561 0.00436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.004317 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.756774e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 16 43 5 7 11 4 5 6 9 7 19 20 21 22 8 23 24 25 26 10 12 27 13 14 15 28 29 30 31 32 33 34 35 16 36 17 37 38 39 40 18 18 41 42 1.4093 0.9893 1.4873 1.4896 1.4849 1.5847 1.5923 1.5756 1.5443 1.559 1.1038 1.1048 1.1009 1.1061 1.5553 1.1118 1.1096 1.1076 1.1035 1.5568 1.5474 1.1101 1.4185 1.422 1.5445 1.1094 1.1108 1.1159 1.1046 1.1044 1.1078 1.1048 1.1031 1.4106 1.0946 1.4124 1.0937 1.1067 1.1058 1.1049 1.415 1.4112 1.0959 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 7 4 4 4 5 5 6 3 3 3 7 7 19 2 2 2 3 3 21 3 3 3 8 8 23 2 2 2 4 4 25 6 6 6 10 10 12 3 3 13 8 8 8 15 15 28 2 2 2 30 30 31 8 8 8 33 33 34 9 9 16 9 9 17 10 10 10 38 38 39 1 1 13 14 14 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 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 15 15 15 16 16 16 17 17 17 18 18 18 43 7 11 11 5 6 9 6 9 9 7 19 20 19 20 20 3 21 22 21 22 22 8 23 24 23 24 24 4 25 26 25 26 26 10 12 27 12 27 27 13 14 14 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 38 39 40 39 40 40 13 18 18 18 41 41 17 42 42 110.7253 102.4494 113.791 113.3045 101.4939 108.4295 111.4605 111.8452 115.0134 108.3409 105.1753 110.3205 111.8641 109.7575 112.0089 107.7223 108.6696 109.6977 107.7215 114.574 108.3005 107.6601 119.3749 107.7038 106.7035 109.0581 106.8957 106.3958 105.6044 108.4117 110.9144 110.4603 113.3233 108.0373 108.5062 113.5605 107.8337 111.2565 107.4069 108.0453 118.8146 123.2893 117.7775 114.8216 108.3396 108.9659 108.5826 109.5136 106.2695 114.7378 108.951 109.0288 108.3045 107.8588 107.7442 110.9147 111.0852 111.9085 107.8035 107.8844 107.0496 121.0926 121.1533 117.7541 120.9007 120.5817 118.5173 110.8814 110.8739 112.0048 107.7242 107.7825 107.3867 116.5058 122.5972 120.897 121.0094 119.6253 119.3653 118.3145 120.9709 120.7145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 6 6 6 12 12 12 27 27 27 6 6 6 10 10 10 27 27 27 3 3 14 14 3 3 13 13 8 8 8 28 28 28 29 29 29 9 9 36 36 9 9 37 37 1 1 13 13 14 14 41 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 16 16 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 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 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 18 3 21 22 3 21 22 4 25 26 4 25 26 30 31 32 30 31 32 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 8 23 24 8 23 24 8 23 24 13 14 13 14 13 14 2 25 26 2 25 26 2 25 26 10 12 27 10 12 27 10 12 27 15 28 29 15 28 29 15 28 29 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 38 39 40 38 39 40 38 39 40 1 18 1 18 18 41 18 41 17 42 17 42 16 42 16 -179.7229 0.2935 -36.4523 -162.412 80.6723 86.2381 -39.7217 -156.6374 41.1781 -77.2129 164.3255 -81.8405 159.7685 41.3069 -58.2622 -179.8514 62.8076 58.2529 -63.3362 179.3228 8.0766 -110.2137 129.8946 -109.828 131.8817 11.99 131.0031 12.7128 -107.1789 17.1192 140.1934 -99.6349 132.5285 -104.3973 15.7744 -103.336 19.7382 139.9099 -174.197 60.8424 -53.058 74.7108 -50.2499 -164.1502 -53.0828 -178.0435 68.0562 42.677 -141.3743 157.492 -26.5592 -76.5447 99.4041 -30.7297 86.2845 -152.3327 87.9392 -155.0466 -33.6638 -152.4535 -35.4393 85.9435 168.1276 -67.606 52.0827 -67.5632 56.7031 176.3919 47.0848 171.3512 -68.96 -172.4446 -50.8965 64.318 61.9293 -176.5226 -61.308 -56.124 65.4241 -179.3614 -59.0162 -178.8943 61.5174 63.7483 -56.1299 -175.7182 -178.5845 61.5374 -58.0509 177.1321 -2.8886 0.9594 -179.0614 -177.0018 2.8156 -1.0137 178.8037 55.0214 174.6385 -65.4246 -66.3943 53.2228 173.1598 177.9654 -62.4175 57.5194 179.7122 -0.3039 -0.2678 179.7161 0.4154 -179.6581 -179.4058 0.5208 179.6621 -0.2474 -0.3208 179.7698 0.2646 -179.8256 -179.6621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,12,11,10,17,14,18,4,7,13,6,5,8,9,16,3,2,1/CRV:5.3,6.3,7.3,10.3,14.3,15.3/rA:43ONCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s6;s3;s8;s2;s8;s9;s9;s10;s1s13;s14;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.871987 0.000000 4.862031 2.496277 0.000000 5.134189 2.459038 1.561075 0.000000 6.198152 1.496526 1.562678 2.457970 0.000000 5.198516 3.689707 1.547545 2.553445 2.554442 0.000000 6.537302 1.500053 2.483166 1.541095 2.369553 3.536257 0.000000 5.690200 4.509516 2.595080 3.957955 3.085642 1.547427 4.771382 0.000000 3.634179 3.481480 1.526663 2.518830 2.590820 2.499339 3.605481 3.079734 0.000000 5.613652 5.971187 3.805176 5.010465 4.581365 2.533568 6.049267 1.545028 3.976655 0.000000 6.845104 1.493266 3.318091 3.259125 2.475493 4.755301 2.477523 5.469740 3.724158 6.898569 0.000000 7.204643 4.661019 3.473581 4.719051 3.332403 2.535024 5.117794 1.534415 4.295994 2.539112 5.781817 0.000000 2.342869 4.633955 2.521051 3.010226 3.881981 3.062934 4.393014 3.759803 1.401988 4.183837 4.841023 5.178090 0.000000 4.134606 3.814631 2.569712 3.655010 2.930071 3.570579 4.388527 3.671513 1.406046 4.619918 3.650821 4.712256 2.418414 0.000000 6.364355 6.996060 4.985666 6.343147 5.522507 3.901324 7.301899 2.556307 4.933268 1.526775 7.804748 3.113523 5.200332 5.210923 0.000000 1.376356 5.738363 3.808146 4.320688 5.001390 4.346898 5.622601 4.756597 2.415063 4.966412 5.668448 6.216385 1.401561 2.760341 5.699919 0.000000 3.674924 5.115131 3.852330 4.796524 4.322990 4.723929 5.626122 4.697870 2.439576 5.344228 4.714442 5.845484 2.804061 1.396384 5.718662 2.391650 0.000000 2.433015 5.974443 4.365535 5.094259 5.216811 5.067949 6.178951 5.188917 2.839093 5.520318 5.649203 6.537970 2.460853 2.430049 5.966187 1.401982 1.396709 0.000000 4.505705 3.054945 2.213511 1.104090 3.191826 3.337498 2.185183 4.673043 2.501364 5.601615 3.382998 5.617354 2.661061 3.573536 6.892294 3.788787 4.480692 4.594384 0.000000 5.334355 3.343508 2.220086 1.100460 3.261818 2.552893 2.195509 4.094093 3.221354 4.920592 4.300414 4.844415 3.390106 4.511043 6.372803 4.743407 5.598441 5.721162 1.759333 0.000000 6.263446 2.169028 2.238052 3.357992 1.106853 3.191095 3.321565 3.272787 2.673489 4.747572 2.573348 3.511642 4.072563 2.451533 5.421106 4.957491 3.769808 4.875763 3.884521 4.237304 0.000000 6.985537 2.105685 2.211164 3.077194 1.116426 2.541977 2.859520 2.855391 3.439305 4.374499 3.339472 2.610803 4.656129 3.833737 5.281879 5.836408 5.219019 6.106208 4.005549 3.605840 1.773608 0.000000 6.151614 3.694584 2.177341 2.713548 2.802165 1.107219 3.379369 2.187649 3.455635 3.112830 4.989724 2.548479 4.026217 4.519755 4.490965 5.366405 5.748821 6.131144 3.694880 2.455199 3.647046 2.446464 0.000000 4.562815 4.505044 2.174133 2.793500 3.508724 1.107683 4.075729 2.188776 2.705616 2.510764 5.469831 3.388420 2.716556 3.954329 3.992972 3.965744 4.897628 4.929276 3.346699 2.502816 4.128035 3.622153 1.754448 0.000000 7.332400 2.107113 3.051777 2.198745 2.841071 3.686974 1.111106 4.918470 4.401151 6.163142 3.346044 5.016058 5.160189 5.259381 7.455585 6.472636 6.556376 7.107151 3.042689 2.384132 3.890079 2.905242 3.189526 4.258539 0.000000 6.845791 2.171633 3.394919 2.209471 3.321066 4.541903 1.104220 5.817677 4.262208 7.057081 2.578822 6.217627 4.901499 4.969879 8.322079 6.015011 6.076716 6.558132 2.379623 2.791790 4.139576 3.902643 4.417712 4.956094 1.779352 0.000000 5.356464 4.412934 2.598453 4.133778 2.930158 2.183339 4.916548 1.118667 2.627722 2.166736 5.104834 2.163895 3.477568 2.828049 2.712453 4.267190 3.776219 4.427507 4.685300 4.523663 2.752973 2.976413 3.031365 2.811741 5.271939 5.900523 0.000000 4.639097 6.170526 3.778720 4.850943 4.856161 2.671903 6.095567 2.178029 3.649403 1.108943 6.976074 3.488621 3.500885 4.405393 2.159940 4.160542 4.948546 4.862488 5.251694 4.725875 5.044511 4.876285 3.437048 2.240510 6.332526 7.012755 2.558658 0.000000 6.300263 6.390696 4.318907 5.313173 5.096737 2.837549 6.306780 2.185647 4.751773 1.106414 7.475047 2.750043 4.887551 5.554653 2.168060 5.780703 6.355845 6.478856 5.998417 5.011608 5.437456 4.725509 3.053701 2.703249 6.240145 7.325368 3.089618 1.769018 0.000000 5.924845 2.195155 3.151429 3.095916 2.777375 4.689257 2.799886 5.436851 3.134048 6.743371 1.100361 6.025817 4.100847 3.006350 7.648797 4.773166 3.897360 4.721162 2.897620 4.185461 2.778328 3.826178 5.124109 5.239430 3.845278 2.822621 4.972306 6.657297 7.403299 0.000000 7.568916 2.124022 4.200727 3.794289 3.420651 5.617161 2.731145 6.454734 4.670333 7.880110 1.101130 6.708426 5.661922 4.673168 8.847655 6.478431 5.652393 6.505695 3.826133 4.747329 3.636397 4.165352 5.726600 6.281708 3.495369 2.412768 6.163376 7.940470 8.390637 1.786778 0.000000 7.390740 2.121829 3.878142 4.160599 2.749931 5.223688 3.421801 5.653621 4.168974 7.122504 1.101180 5.815075 5.410414 3.755839 7.844418 6.123424 4.752809 5.879419 4.349125 5.204495 2.439237 3.489976 5.502120 6.044202 4.163360 3.633401 5.152182 7.299358 7.770229 1.786493 1.770500 0.000000 7.753553 5.224249 4.057927 5.073371 4.043988 2.868732 5.460003 2.191654 5.036709 2.763835 6.488551 1.094905 5.772306 5.640218 3.451448 6.887952 6.784418 7.365085 6.041942 4.973055 4.422492 3.204737 2.522575 3.554989 5.156697 6.559502 3.091551 3.745939 2.516607 6.781538 7.333878 6.618704 0.000000 7.723333 5.439553 4.336137 5.691460 4.072008 3.493012 6.067712 2.184260 4.931244 2.844929 6.429220 1.094992 5.828956 5.097604 2.839565 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6.289383 2.201141 4.621829 2.792307 6.641822 1.104788 5.635478 4.403474 2.763671 6.339775 5.278997 6.201578 6.543563 6.057223 4.108193 3.881437 3.823556 4.340159 6.192563 7.382644 2.525434 3.819812 3.133137 6.730137 7.668114 6.530199 1.787755 0.000000 6.888249 4.106234 3.063787 4.553645 2.661390 2.889281 4.844137 2.210207 3.477553 3.532903 4.908094 1.103087 4.750419 3.235713 4.114653 5.597792 4.390595 5.467654 5.250586 5.058300 2.342719 2.409137 3.200031 3.907094 4.899917 5.901948 2.514236 4.362250 3.835547 5.073770 5.936273 4.759882 1.787301 1.775384 0.000000 2.566024 4.729304 2.761245 2.691055 4.267347 3.222929 4.217626 4.141200 2.194723 4.910325 4.905665 5.385668 1.094574 3.438936 6.053821 2.150826 3.902681 3.430878 2.294043 2.736091 4.745285 4.957248 4.073185 2.660061 4.863544 4.688467 3.803023 4.392945 5.525638 4.118246 5.590392 5.610154 5.959740 6.152848 5.335272 0.000000 5.311286 3.797251 2.848061 4.204313 2.732905 3.690486 4.716265 3.555228 2.191078 5.069020 3.779119 3.441260 3.433929 1.093714 5.694954 3.903531 2.160157 3.434462 4.352863 5.042543 1.970792 3.444785 4.455897 4.402735 5.321774 5.525364 3.095040 5.482150 5.702662 3.509234 4.874641 3.514771 4.272588 3.945902 2.583966 4.363539 0.000000 6.592955 7.580789 5.373027 6.646422 6.156054 4.229026 7.679565 2.848065 5.203738 2.197422 8.353412 3.462980 5.508114 5.252681 1.106696 5.861410 5.623807 5.930209 7.182494 6.557277 6.170320 5.985570 4.816184 4.275157 7.669308 8.707944 2.588232 2.561192 3.108914 8.086136 9.385330 8.475679 4.150126 3.010546 4.263684 5.845826 5.400506 0.000000 7.758416 8.269221 6.147316 7.209570 6.917562 4.713296 8.156824 3.562247 6.337993 2.196640 9.260548 4.151537 6.603096 6.650474 1.105787 7.157455 7.202524 7.455984 7.893038 6.887897 7.141317 6.521108 4.958094 4.644408 7.920469 9.184160 3.791971 2.475031 2.548705 9.098570 10.219939 9.490718 4.415494 3.793751 5.176567 6.691128 6.766502 1.786800 0.000000 7.983092 7.472724 5.631452 6.925355 6.039788 4.374015 7.656026 2.943527 5.872091 2.210167 8.447380 2.875426 6.493550 5.912308 1.104853 7.100456 6.575834 7.153980 7.670343 6.847100 6.074429 5.569389 4.592522 4.720819 7.435765 8.742731 3.247805 3.104780 2.533809 8.415685 9.449344 8.501950 3.180928 2.222183 3.859909 6.800437 5.761686 1.786710 1.781465 0.000000 4.638799 5.964713 4.782445 5.936133 5.096532 5.520335 6.739609 5.179408 3.453550 6.437472 5.533455 5.363366 3.904705 2.173978 6.711675 3.421430 1.095857 2.170068 5.708995 6.694933 4.396773 5.884958 6.497063 5.881109 7.499595 7.382564 4.277323 6.634643 7.329612 4.894389 6.516320 5.233929 6.376049 5.527072 4.711935 4.998517 2.476352 6.029449 7.701407 6.917877 0.000000 2.750092 7.106573 5.509804 6.265206 6.396916 6.138909 7.434305 6.040770 3.967481 6.993231 6.631085 6.787972 3.455774 3.453787 7.332612 2.192184 2.186088 1.097711 5.743818 6.788088 6.049759 7.262111 7.227303 6.039536 8.271836 7.920493 5.033402 6.785546 7.986905 5.688678 7.476208 6.684688 7.799122 7.027857 6.408870 4.335116 4.338131 6.532932 8.119337 7.873076 2.509304 0.000000 0.989268 7.593406 5.782466 6.056675 7.057331 6.249848 7.448962 6.503557 4.444850 7.157486 7.250265 7.651319 3.239212 4.694860 7.713778 1.987815 3.932235 2.535717 5.385317 6.264777 7.074823 7.893954 7.287898 5.748248 8.252554 7.789095 5.640926 6.597226 8.088236 6.209698 7.940463 7.647393 8.536474 8.050067 7.496573 3.538794 5.769871 7.022704 8.289284 8.506161 4.661454 2.386446 0.000000 0.3823335 0.3651584 0.2370310 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= 226 226 226 226 226 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11587 LenP2D= 37420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.209044378023 -753.333757885083 -0.124713507061 -753.592489131567 -0.258731246484 -753.592595989482 -0.000106857915 -753.607376719039 -0.014780729557 -753.607863357563 -0.000486638524 -753.607887232575 -0.000023875012 -753.607892787074 -0.000005554499 -753.607938858043 -0.000046070969 -753.607939417747 -0.000000559704 -753.607939379531 0.000000038216 -753.607939543955 -0.000000164424 -753.607939550332 -0.000000006377 -753.607939550623 -0.000000000291 -753.607939550740 -0.000000000117 -753.607939550768 -0.000000000027 -753.607939551 16 7.502804952546e+02 -4.555187703798e+03 1.649801819666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50037450e-01 7.00376780e-01 -2.25705385e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 1 -0.009237319 0.017438245 0.017326196 -0.015929293 0.006107986 -0.004556441 -0.000708640 -0.001939629 0.002596511 -0.007337763 0.000124291 0.006437086 0.013365837 -0.012483404 -0.000215546 0.001924322 0.000976121 0.005552839 0.011901385 -0.011639523 0.000755091 -0.001768897 0.002202403 0.003182930 0.004588489 -0.005966523 -0.001527650 -0.004356712 0.002088128 -0.000327069 0.006212292 -0.008042935 -0.000783460 0.001394479 -0.001652506 -0.007058874 -0.000838609 0.000819416 -0.005424865 0.003322736 -0.004867157 -0.006267874 0.004063927 0.003916339 0.000035960 0.002087076 -0.002264986 0.003315320 -0.003570686 0.001607257 -0.011594634 0.001859758 -0.002494084 -0.000506410 0.000032729 0.000764355 -0.001874022 0.003034007 0.000455763 0.002500853 0.001116109 -0.007326682 0.003808791 -0.009341900 0.002285728 0.002401923 0.000547268 -0.002620899 -0.000798023 -0.001077859 0.001129340 -0.001235341 -0.001290328 0.002194796 0.001587612 0.000033052 -0.001248661 -0.003495854 0.002704500 0.000172216 0.005002113 -0.000734390 -0.000492318 -0.000838829 0.001191664 -0.001899856 0.001597264 -0.005272151 0.006999613 0.001506242 -0.001188468 -0.001796163 0.000842728 0.000169852 0.000501251 -0.002464601 0.004167385 -0.000324691 0.007155454 0.003752788 0.001868326 -0.005816826 0.002896869 -0.000402132 -0.001859198 -0.000225539 0.000637744 0.004302535 -0.002673672 0.002472451 -0.002245258 -0.005243325 0.000612270 -0.004310273 0.002555861 0.006080653 0.001897519 0.005252511 -0.002259792 -0.002467485 -0.000929692 0.000186345 -0.003727583 -0.005890764 0.007388650 -0.002225381 -0.000558892 0.000692256 -0.000183471 0.017438245 0.004899781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.621007258347 -753.621047897062 -0.000040638715 -753.621047984542 -0.000000087480 -753.621048021119 -0.000000036577 -753.621048039674 -0.000000018556 -753.621048041649 -0.000000001975 -753.621048041721 -0.000000000072 -753.621048041721 0.000000000000 -753.621048042 8 7.496061322170e+02 -4.519349394345e+03 1.632274894917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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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 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 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1.13231 0.85944 0.94844 0.90029 1.17827 1.11811 1.15657 0.39811 0.33765 0.41287 1.15948 0.83076 0.84144 0.73451 0.95792 1.12652 0.90470 0.09883 0.31715 0.05848 1.17441 0.81381 0.71873 0.59262 0.85067 0.86094 0.84547 -0.07123 -0.02551 -0.03682 1.17432 0.81412 0.72229 0.66567 0.91655 0.85880 0.87705 0.24136 0.09317 0.18771 1.17436 0.81403 0.72750 0.71114 0.90297 0.80479 0.91574 0.20702 0.10307 0.19647 1.17436 0.81402 0.72376 0.68096 0.86279 0.89692 0.87625 0.13225 0.17462 0.19217 1.17436 0.81413 0.73284 0.64510 0.94649 0.88116 0.79559 0.24493 0.14231 0.08579 1.17435 0.81409 0.72292 0.56847 0.87498 0.87392 0.85684 0.04587 0.05482 0.00446 1.17445 0.81383 0.75521 0.43882 0.80583 0.84148 0.91548 0.06452 -0.01426 -0.27623 1.17432 0.81422 0.72384 0.62336 0.88577 0.88057 0.87918 0.12567 0.11161 0.14556 1.17429 0.81431 0.73437 0.69112 0.81625 0.94014 0.91820 0.12104 0.21565 0.20945 1.17425 0.81430 0.72288 0.71732 0.90617 0.90429 0.89580 0.21468 0.20499 0.20206 1.17430 0.81399 0.74409 0.56524 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C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.442051 -0.029785 0.276911 -0.551040 -0.557097 -0.528097 -0.462704 0.009272 0.480878 -0.364109 -0.634824 -0.756731 -0.528320 -0.447543 -0.720981 0.279779 -0.214542 -0.421869 0.244681 0.223145 0.209585 0.242046 0.205239 0.200791 0.217991 0.229147 0.215203 0.195213 0.192331 0.212680 0.221912 0.224522 0.201350 0.222298 0.230278 0.267424 0.218015 0.212873 0.214325 0.216315 0.222066 0.219952 0.353474 0.00000 -3.51653451e-01 6.45210924e-01 -2.97667014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8938 1.6400 -0.7566 2.0151 -106.4369 -112.5644 -107.8326 -4.9456 4.7519 -5.9675 2.5078 -3.6198 1.1120 -4.9456 4.7519 -5.9675 -56.4415 86.9654 18.1057 -63.7537 33.0564 2.6787 -11.6723 -1.4973 9.2918 13.9714 -3064.7761 -2957.6304 -933.7544 -248.2918 -18.6893 -193.1135 63.3004 -21.5893 103.0261 -823.9702 -705.8898 -637.2451 -0.3717 27.3640 -24.6867 0 -753.621048 7.137E-9 7.135E-6 1.8644619,-2.6912246,0.8267627,-3.6769072,3.5329005,-4.4366769 C01 [X(C16H25N1O1)] -0.3516535 0.6452109 -0.297667 @ -0.000001213 0.000002706 0.000008366 -0.000015268 0.000014675 0.000002079 -0.000015225 0.000009733 -0.000012141 0.000004376 0.000013375 0.000019666 -0.000001104 -0.000005096 0.000001130 0.000006467 -0.000002767 0.000000815 -0.000002764 -0.000026004 -0.000032838 -0.000003838 0.000000590 -0.000003005 -0.000004961 -0.000014047 0.000009131 0.000009371 0.000007521 -0.000001175 0.000024132 -0.000000807 0.000009210 -0.000005341 -0.000003732 0.000005336 0.000004496 0.000006845 0.000008469 0.000002868 0.000010218 -0.000000897 0.000000331 -0.000004676 -0.000000266 0.000004064 0.000005766 -0.000005584 -0.000000207 -0.000006049 0.000002756 -0.000004734 0.000005684 0.000014602 0.000008074 -0.000010396 -0.000001784 0.000004679 -0.000004315 0.000001314 -0.000005376 0.000000071 -0.000003878 0.000000207 -0.000002743 -0.000004288 0.000000927 -0.000001992 -0.000001784 0.000000425 -0.000000641 -0.000001086 0.000000493 0.000003949 0.000000223 -0.000001178 0.000002514 0.000002947 0.000000436 -0.000004279 -0.000001689 0.000001660 -0.000004503 -0.000003703 0.000003891 -0.000004315 -0.000004100 -0.000007108 0.000006012 0.000003701 -0.000005302 0.000000411 0.000001054 -0.000005726 0.000003022 0.000000876 -0.000004096 -0.000004989 -0.000010346 0.000000055 0.000001197 -0.000005708 -0.000007445 -0.000000434 -0.000004215 0.000004310 0.000005549 -0.000002034 0.000000131 -0.000002436 0.000002623 0.000003005 -0.000001282 -0.000001235 0.000004342 -0.000003491 -0.000004788 -0.000000411 -0.000002918 -0.000006039 -0.000003001 0.000005450 0.000003688 0.000000658 0.000004029 0.000006057 0.000004902 0.000002594 0.000008540 222.1772999999999 AuxInfo=1/0/N:15,12,11,10,17,14,18,4,7,13,6,5,8,9,16,3,2,1/CRV:5.3,6.3,7.3,10.3,14.3,15.3/rA:43ONCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s6;s3;s8;s2;s8;s9;s9;s10;s1s13;s14;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000217413 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,12,11,10,17,14,18,4,7,13,6,5,8,9,16,3,2,1/CRV:5.3,6.3,7.3,10.3,14.3,15.3/rA:43ONCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s6;s3;s8;s2;s8;s9;s9;s10;s1s13;s14;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18155.inp" -scrdir="/scratch/" chk=000217413-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 000217413 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000321 0.000063 0.087413 0.026364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.8473047985 230 532 230 68 68 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,12,11,10,17,14,18,4,7,13,6,5,8,9,16,3,2,1/CRV:5.3,6.3,7.3,10.3,14.3,15.3/rA:43ONCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s6;s3;s8;s2;s8;s9;s9;s10;s1s13;s14;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.807037 0.000000 4.944458 2.502732 0.000000 5.132096 2.428768 1.584689 0.000000 6.293099 1.487281 1.592318 2.460148 0.000000 5.400915 3.735976 1.575629 2.563701 2.623968 0.000000 6.561724 1.489621 2.497047 1.559021 2.320817 3.496996 0.000000 5.801207 4.785356 2.702871 4.026677 3.399373 1.555262 4.878843 0.000000 3.716801 3.501326 1.544270 2.585859 2.645695 2.529563 3.702628 3.094583 0.000000 6.466581 6.108451 3.999664 5.048376 4.807222 2.525766 5.962667 1.556797 4.416459 0.000000 6.573065 1.484908 3.254553 3.124978 2.489731 4.744753 2.484774 5.705720 3.663369 7.132080 0.000000 7.008710 4.733303 3.331070 4.758235 3.283550 2.595609 5.194437 1.547394 3.855140 2.562179 5.696241 0.000000 2.397984 4.545986 2.551199 2.984633 3.918912 3.214877 4.389832 3.851934 1.418527 4.847382 4.576674 4.943520 0.000000 4.217684 4.034921 2.611018 3.842325 3.068372 3.490878 4.669366 3.517375 1.421999 4.943463 3.939581 3.863563 2.431962 0.000000 7.174595 7.367838 5.278105 6.474829 5.968616 3.939886 7.387572 2.612997 5.429000 1.544474 8.309040 3.129509 5.840581 5.640806 0.000000 1.409262 5.720205 3.861936 4.352530 5.087065 4.463451 5.701188 4.782494 2.463509 5.693670 5.501224 5.831207 1.410639 2.810245 6.420289 0.000000 3.740168 5.324691 3.902523 4.979325 4.467326 4.667024 5.919393 4.519421 2.465771 5.776997 4.985080 4.952557 2.808870 1.412448 6.240947 2.426502 0.000000 2.477226 6.065546 4.412207 5.205526 5.328480 5.085732 6.374512 5.086346 2.869784 6.130553 5.691899 5.854095 2.458027 2.457713 6.621853 1.414962 1.411225 0.000000 4.487190 2.910738 2.223588 1.103756 3.137638 3.384283 2.193674 4.739241 2.578881 5.792501 3.077144 5.548267 2.614502 3.806585 7.152658 3.828468 4.721956 4.750139 0.000000 5.290493 3.368735 2.244087 1.104833 3.300071 2.551189 2.223103 4.092199 3.247582 4.795813 4.194367 5.028774 3.348345 4.610605 6.294509 4.722577 5.686480 5.752839 1.783634 0.000000 6.423330 2.127842 2.281543 3.376411 1.100889 3.289398 3.288549 3.651039 2.762251 5.166951 2.606268 3.256732 4.156287 2.631625 6.111374 5.102461 3.964226 5.044230 3.847917 4.281418 0.000000 7.103898 2.106402 2.205671 3.024411 1.106091 2.581859 2.707499 3.217098 3.468627 4.458592 3.384585 2.833520 4.708726 3.891849 5.617207 5.925086 5.301874 6.190913 3.918451 3.599516 1.781632 0.000000 6.405822 3.683156 2.187247 2.767882 2.754156 1.111774 3.298609 2.187254 3.483083 2.814128 4.937276 2.813360 4.205046 4.423155 4.288050 5.513933 5.683073 6.162239 3.787200 2.589527 3.594567 2.325583 0.000000 4.856512 4.454994 2.172310 2.684735 3.538595 1.109636 3.920660 2.157141 2.789373 2.607305 5.354588 3.514005 2.951005 3.951527 4.047969 4.168153 4.927020 5.036598 3.330069 2.313910 4.237351 3.612332 1.778705 0.000000 7.333640 2.118520 2.963937 2.205607 2.684036 3.507032 1.107649 4.866284 4.391436 5.768710 3.397636 5.091546 5.115691 5.369821 7.223498 6.488376 6.691151 7.189347 3.080595 2.442300 3.733084 2.604103 2.962799 3.972166 0.000000 6.915553 2.147128 3.452927 2.238395 3.303425 4.517286 1.103467 5.938597 4.453802 6.994615 2.629865 6.291158 4.952427 5.416417 8.439372 6.183298 6.560539 6.909213 2.442526 2.781542 4.157651 3.753328 4.332116 4.805790 1.789256 0.000000 5.036040 5.129313 2.887474 4.293238 3.743342 2.169938 5.319160 1.110092 2.680278 2.165621 5.794555 2.165858 3.307118 2.872217 2.805240 3.981953 3.630869 4.140137 4.778820 4.470564 3.783740 3.848791 3.088243 2.521248 5.513521 6.322002 0.000000 5.881699 6.396820 4.110070 4.927580 5.212120 2.661339 6.040235 2.177477 4.408321 1.109448 7.355586 3.507993 4.512104 5.138816 2.169879 5.318567 5.859839 5.957516 5.561918 4.507596 5.675410 5.008718 3.065704 2.260997 5.907077 6.990825 2.512308 0.000000 7.336713 6.147885 4.326878 5.203888 4.945570 2.784068 5.910951 2.186690 5.064600 1.110820 7.335209 2.805913 5.580022 5.684736 2.182997 6.570027 6.660607 7.074566 6.084830 4.850857 5.433536 4.380127 2.613612 2.955234 5.514116 6.939820 3.084329 1.776323 0.000000 5.562428 2.199321 3.050581 2.897960 2.817814 4.624045 2.810234 5.587716 3.050323 7.004586 1.115907 5.817684 3.743936 3.382977 8.159956 4.546398 4.254504 4.781092 2.510732 3.976980 2.903339 3.867550 5.032918 5.066032 3.865513 2.929361 5.498029 7.100274 7.348715 0.000000 7.259172 2.119085 4.157413 3.674905 3.429049 5.610731 2.756751 6.688020 4.637116 8.060108 1.104623 6.694563 5.396178 4.997260 9.299442 6.308687 5.971867 6.577673 3.530787 4.651268 3.649833 4.192633 5.687976 6.148901 3.620012 2.458943 6.829740 8.238734 8.189775 1.799920 0.000000 7.061550 2.119923 3.796080 4.032076 2.760680 5.230330 3.426979 5.941298 4.034074 7.442403 1.104414 5.690300 5.099564 3.920840 8.479177 5.879021 4.894298 5.805716 4.034252 5.116422 2.436510 3.593819 5.462048 5.965049 4.210841 3.673981 5.968394 7.789826 7.683461 1.794680 1.784246 0.000000 7.827925 4.730161 3.695914 4.908033 3.427478 2.856741 5.102432 2.201220 4.565350 2.852011 5.892532 1.107757 5.662182 4.744109 3.547744 6.689022 5.935458 6.825924 5.837402 5.083351 3.597470 2.645771 2.622359 3.805748 4.773014 6.198048 3.097993 3.831786 2.643542 6.181137 6.794956 5.935903 0.000000 7.502028 5.764625 4.334230 5.806613 4.303346 3.552534 6.289383 2.201141 4.621829 2.792307 6.641823 1.104788 5.635478 4.403474 2.763671 6.339775 5.278998 6.201578 6.543563 6.057223 4.108193 3.881438 3.823556 4.340159 6.192562 7.382644 2.525434 3.819812 3.133137 6.730138 7.668114 6.530199 1.787755 0.000000 6.888249 4.106235 3.063787 4.553645 2.661390 2.889281 4.844138 2.210208 3.477553 3.532904 4.908094 1.103088 4.750419 3.235712 4.114653 5.597792 4.390596 5.467654 5.250586 5.058300 2.342719 2.409137 3.200032 3.907095 4.899917 5.901948 2.514235 4.362250 3.835547 5.073771 5.936274 4.759882 1.787301 1.775384 0.000000 2.566024 4.729304 2.761244 2.691055 4.267347 3.222929 4.217625 4.141201 2.194723 4.910326 4.905664 5.385668 1.094574 3.438936 6.053821 2.150827 3.902681 3.430878 2.294042 2.736091 4.745284 4.957248 4.073184 2.660060 4.863545 4.688466 3.803023 4.392945 5.525638 4.118246 5.590391 5.610153 5.959740 6.152848 5.335272 0.000000 5.311287 3.797251 2.848061 4.204313 2.732905 3.690486 4.716265 3.555228 2.191078 5.069021 3.779119 3.441261 3.433930 1.093713 5.694954 3.903531 2.160157 3.434462 4.352863 5.042544 1.970792 3.444786 4.455897 4.402735 5.321774 5.525364 3.095040 5.482150 5.702663 3.509235 4.874641 3.514770 4.272588 3.945902 2.583966 4.363539 0.000000 6.592955 7.580789 5.373027 6.646422 6.156054 4.229026 7.679565 2.848065 5.203737 2.197422 8.353412 3.462980 5.508114 5.252680 1.106696 5.861409 5.623807 5.930209 7.182493 6.557277 6.170319 5.985570 4.816184 4.275157 7.669308 8.707943 2.588232 2.561192 3.108915 8.086137 9.385330 8.475679 4.150126 3.010546 4.263684 5.845826 5.400506 0.000000 7.758417 8.269221 6.147316 7.209570 6.917562 4.713296 8.156824 3.562247 6.337993 2.196640 9.260548 4.151537 6.603096 6.650474 1.105787 7.157455 7.202524 7.455985 7.893038 6.887898 7.141317 6.521108 4.958094 4.644408 7.920469 9.184160 3.791971 2.475031 2.548706 9.098570 10.219939 9.490719 4.415494 3.793751 5.176568 6.691128 6.766502 1.786801 0.000000 7.983091 7.472725 5.631452 6.925355 6.039788 4.374016 7.656026 2.943526 5.872091 2.210166 8.447380 2.875427 6.493550 5.912307 1.104852 7.100455 6.575834 7.153979 7.670343 6.847101 6.074429 5.569390 4.592522 4.720819 7.435765 8.742731 3.247805 3.104779 2.533810 8.415685 9.449345 8.501950 3.180929 2.222183 3.859910 6.800437 5.761686 1.786709 1.781465 0.000000 4.638799 5.964713 4.782444 5.936133 5.096531 5.520334 6.739609 5.179408 3.453549 6.437472 5.533454 5.363365 3.904705 2.173978 6.711675 3.421429 1.095857 2.170068 5.708994 6.694933 4.396772 5.884958 6.497063 5.881108 7.499595 7.382563 4.277322 6.634642 7.329611 4.894389 6.516319 5.233928 6.376048 5.527073 4.711934 4.998517 2.476351 6.029448 7.701407 6.917876 0.000000 2.750092 7.106573 5.509804 6.265207 6.396916 6.138910 7.434305 6.040770 3.967481 6.993232 6.631086 6.787972 3.455775 3.453788 7.332612 2.192184 2.186088 1.097711 5.743817 6.788088 6.049758 7.262112 7.227303 6.039535 8.271837 7.920493 5.033402 6.785546 7.986905 5.688679 7.476208 6.684688 7.799122 7.027858 6.408870 4.335116 4.338131 6.532931 8.119337 7.873076 2.509304 0.000000 0.989268 7.593406 5.782466 6.056676 7.057331 6.249848 7.448962 6.503557 4.444849 7.157486 7.250265 7.651318 3.239212 4.694860 7.713777 1.987815 3.932235 2.535717 5.385317 6.264777 7.074823 7.893954 7.287898 5.748248 8.252555 7.789095 5.640926 6.597226 8.088236 6.209698 7.940463 7.647393 8.536474 8.050067 7.496572 3.538794 5.769871 7.022704 8.289284 8.506161 4.661453 2.386446 0.000000 C16H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,12,11,10,17,14,18,4,7,13,6,5,8,9,16,3,2,1/CRV:5.3,6.3,7.3,10.3,14.3,15.3/rA:43ONCCCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s6;s3;s8;s2;s8;s9;s9;s10;s1s13;s14;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3823335 0.3651584 0.2370310 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= 12561 NPrTT= 62581 LenC2= 11587 LenP2D= 37420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.41D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.240052481285 -753.357029109829 -0.116976628545 -753.605895839581 -0.248866729752 -753.604177453327 0.001718386255 -753.619849481517 -0.015672028190 -753.620684503150 -0.000835021634 -753.620716457680 -0.000031954529 -753.620722664521 -0.000006206842 -753.621017914352 -0.000295249830 -753.621018495134 -0.000000580782 -753.621018521835 -0.000000026701 -753.621018747362 -0.000000225527 -753.621018757589 -0.000000010226 -753.621018758028 -0.000000000439 -753.621018758174 -0.000000000146 -753.621018758178 -0.000000000004 -753.621018758 16 7.496063878722e+02 -4.519349812013e+03 1.632275100584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038418. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.79D+02 6.94D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 5.38D+01 1.47D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.58D-01 3.93D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 5.42D-05 7.23D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.87D-09 4.42D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.69D-13 3.50D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.72D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 579 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.634 5.948 200.935 -1.732 3.189 167.681 230.799 25.997 347.705 -7.625 -2.504 333.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3853.500S Wed Dec 6 15:57:58 2017 -18.79142 -13.97832 -9.96659 -9.91392 -9.91349 -9.90915 -9.90880 -9.90747 -9.90639 -9.90069 -9.89692 -9.89683 -9.89108 -9.88738 -9.88590 -9.88354 -9.87560 -9.87366 -0.96824 -0.83900 -0.77677 -0.73517 -0.70706 -0.67309 -0.66861 -0.65295 -0.63562 -0.62072 -0.59412 -0.56288 -0.55014 -0.54668 -0.50941 -0.50484 -0.49177 -0.46432 -0.44478 -0.42743 -0.42176 -0.41072 -0.40015 -0.39883 -0.38541 -0.38013 -0.37264 -0.36571 -0.35442 -0.34743 -0.34285 -0.33957 -0.33860 -0.32938 -0.32295 -0.31636 -0.31089 -0.30398 -0.30382 -0.29734 -0.29454 -0.28445 -0.27827 -0.27681 -0.26744 -0.26185 -0.25456 -0.21818 -0.19586 -0.15412 -0.03871 -0.02447 0.03269 0.06933 0.07216 0.08949 0.09390 0.09602 0.10617 0.10808 0.11077 0.11276 0.11983 0.12500 0.12683 0.13447 0.14113 0.14292 0.15202 0.15670 0.15865 0.16108 0.16263 0.16551 0.17026 0.17355 0.18257 0.18474 0.19240 0.19690 0.19950 0.20771 0.21016 0.22051 0.22195 0.23279 0.23567 0.24188 0.24427 0.24966 0.25464 0.26216 0.26882 0.27421 0.28978 0.29524 0.29595 0.29949 0.30492 0.31789 0.32236 0.32636 0.33038 0.33835 0.34283 0.35807 0.36045 0.36225 0.36921 0.37466 0.38317 0.38815 0.39372 0.40484 0.40893 0.41179 0.41961 0.42194 0.42638 0.43816 0.44015 0.45326 0.45704 0.47326 0.49329 0.49624 0.49954 0.49988 0.50777 0.51966 0.53471 0.53857 0.55419 0.56037 0.57093 0.58449 0.60153 0.62421 0.62891 0.65949 0.68168 0.69298 0.70701 0.71688 0.72620 0.74169 0.77107 0.77896 0.81749 0.84830 0.85229 0.86527 0.88061 0.89973 0.90509 0.93309 0.93841 0.95775 0.96966 0.97807 1.00152 1.00722 1.02310 1.03244 1.03723 1.05795 1.06349 1.07463 1.09045 1.09620 1.10970 1.11861 1.13053 1.14317 1.15518 1.16555 1.17212 1.18562 1.21286 1.21953 1.23839 1.24632 1.27190 1.28474 1.31574 1.33597 1.34703 1.38816 1.41820 1.50126 1.52398 1.54085 1.57433 1.72825 22.33620 22.51335 22.53573 22.55070 22.58280 22.60469 22.61635 22.63698 22.64993 22.67527 22.68052 22.69625 22.71128 22.72046 22.74800 22.79293 31.56197 41.52094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 H H -0.442050 -0.029643 0.276490 -0.550489 -0.557317 -0.527911 -0.462702 0.009333 0.480931 -0.363948 -0.634868 -0.756730 -0.528356 -0.447471 -0.721060 0.279801 -0.214582 -0.421853 0.244565 0.223085 0.209626 0.242094 0.205217 0.200781 0.217989 0.229084 0.215197 0.195175 0.192280 0.212639 0.221915 0.224526 0.201344 0.222274 0.230271 0.267375 0.217960 0.212874 0.214333 0.216316 0.222087 0.219947 0.353473 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 -0.088576 -0.029643 0.276490 -0.082839 -0.105596 -0.121913 -0.015629 0.224530 0.480931 0.023506 0.024212 -0.102841 -0.260981 -0.229511 -0.077537 0.279801 0.007505 -0.201905 0.00000 1.10697521e-02 7.65551342e-01 2.06427342e-01 1.64633967e+02 5.94755772e+00 2.00934731e+02 -1.73169220e+00 3.18943391e+00 1.67680548e+02 -9.3043 -0.0007 -0.0006 -0.0004 7.9896 14.3860 20.9729 31.7556 47.0899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0849 30.0870 46.9849 62.8292 88.4231 100.3471 141.4976 161.5484 171.3818 202.2542 217.1949 223.2085 224.9494 231.7705 274.4491 295.8101 306.5012 329.5919 353.0886 361.3365 397.7923 404.0878 423.4957 445.2900 457.9468 492.6434 512.9065 529.6087 603.4426 619.4881 654.4038 699.4056 702.4326 764.5776 775.0990 784.8494 807.8319 818.5597 859.1067 861.7809 874.0815 885.6340 894.0387 917.0981 946.2047 954.4526 959.5144 974.4324 983.3998 987.7990 1009.0870 1024.0859 1042.4441 1050.8236 1066.5353 1094.5405 1103.7998 1121.3115 1124.3725 1141.3280 1143.4448 1151.9077 1159.2924 1182.7260 1189.9200 1209.0501 1231.9997 1245.6037 1262.1528 1266.8054 1283.3049 1292.3678 1306.1424 1308.1003 1320.3883 1326.5182 1335.4879 1342.4011 1353.1840 1380.4993 1384.7251 1391.5611 1427.6721 1446.9773 1456.2657 1462.6881 1464.4095 1465.6875 1472.3395 1473.5456 1475.6608 1479.1249 1480.8495 1483.7027 1486.4719 1500.7197 1586.3957 1624.5899 2893.8037 2942.9867 2952.7363 2969.5303 2974.5499 2976.9241 2982.2667 2999.3565 3003.5639 3007.4100 3014.5214 3025.9496 3061.1758 3064.0518 3067.6747 3075.0492 3075.2614 3080.7108 3086.5547 3091.9743 3115.1217 3137.7643 3153.8001 3161.4878 3582.8871 4.4119 3.0081 3.6658 2.5393 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