Gaussian 09 GINC-KIMIK2068 CBGUSER 000127607 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.17849999999976 0 1 AuxInfo=1/0/N:19,27,23,18,25,15,14,20,26,22,16,24,21,17,13,12,11,10,9,3,4,7,8,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,23.1,25.1/rA:40OOOOOO1OO1NN2N2N2NCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s3s14;s2s9s15;s1;s2s14;s17s18;s4s17;s5s6s17;s9s11;s9s10;s7s8s20;s10s22;s12s13s25;s11s12;s14;s15;s16;s19;s20;s3;s23;s4;s5;s7;s27;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26214.inp" -scrdir="/scratch/" chk=000127607.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000127607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 19 20 20 22 23 25 27 14 17 16 18 15 33 20 35 21 36 21 24 37 24 16 22 23 23 25 22 27 26 27 26 39 40 15 18 28 16 29 30 19 20 21 19 31 24 32 25 34 26 38 1.4306 1.4496 1.4502 1.3666 1.4174 0.9724 1.4194 0.9726 1.3553 0.981 1.2221 1.3579 0.981 1.2242 1.4629 1.3657 1.3696 1.3167 1.3723 1.3415 1.3508 1.3549 1.355 1.4056 1.0111 1.0109 1.5068 1.4698 1.0952 1.5412 1.0969 1.0984 1.4957 1.5201 1.5022 1.3303 1.0795 1.5137 1.0964 1.3858 1.0815 1.3912 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 15 20 21 24 16 16 22 23 22 26 26 26 39 1 1 1 15 15 18 3 3 3 14 14 16 2 2 2 9 9 15 1 1 1 19 19 20 2 2 14 17 17 18 4 4 4 17 17 24 5 5 6 9 9 11 9 9 10 7 7 8 10 10 22 12 12 13 11 11 12 1 2 3 4 5 7 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 17 18 33 35 36 37 22 23 23 25 27 27 39 40 40 15 18 28 18 28 28 14 16 29 16 29 29 9 15 30 15 30 30 19 20 21 20 21 21 14 19 19 18 31 31 17 24 32 24 32 32 6 17 17 11 25 25 10 34 34 8 20 20 22 26 26 13 25 25 12 38 38 107.1653 102.8088 107.3397 107.541 111.9354 111.8871 126.8482 126.0397 107.1122 104.8556 110.4643 117.5029 120.3472 119.2343 120.4185 115.6685 104.4501 109.9755 98.6755 113.8963 113.3786 111.3019 110.0017 108.7455 101.1557 112.5595 112.9431 108.9923 107.9083 107.8728 113.3316 106.6762 111.9081 105.5627 108.6104 108.5534 113.6014 109.1636 111.0964 116.3595 128.8665 111.8139 107.1124 126.1369 125.8616 107.9382 108.5156 107.2421 111.2196 112.2792 109.4863 124.2745 110.6822 125.0431 127.6026 105.1715 127.2259 112.1384 122.3528 125.5087 122.9662 112.2823 124.7434 110.7223 132.3975 116.8802 120.1926 119.095 120.7124 128.8317 115.63 115.5383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 14 14 14 18 18 18 16 16 33 33 33 35 35 35 36 36 37 37 22 22 22 23 23 23 16 16 23 23 16 16 22 22 25 25 23 23 27 27 22 22 27 27 26 26 39 39 40 40 1 1 1 18 18 18 28 28 28 1 1 15 15 28 28 3 3 3 14 14 14 29 29 29 1 1 20 20 21 21 1 1 1 19 19 19 21 21 21 1 1 19 19 20 20 2 2 14 14 4 4 17 17 32 32 9 9 11 11 10 10 22 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 25 25 25 25 14 14 14 17 17 17 16 16 16 18 18 15 15 15 20 20 20 21 21 24 24 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 25 25 22 22 27 27 26 26 27 27 26 26 26 26 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 24 24 24 24 24 24 25 25 25 25 26 26 26 26 15 18 28 19 20 21 9 15 30 14 19 14 16 29 17 24 32 6 17 8 20 2 15 30 2 15 30 11 25 11 25 10 34 10 34 9 34 22 26 9 25 12 38 13 25 11 38 12 25 12 25 3 16 29 3 16 29 3 16 29 2 19 2 19 2 19 2 9 30 2 9 30 2 9 30 18 31 18 31 18 31 4 24 32 4 24 32 4 24 32 5 6 5 6 5 6 17 31 17 31 7 8 7 8 7 8 10 26 10 26 12 13 12 13 -126.6867 -19.4295 102.5533 18.8233 140.9858 -98.1077 137.7582 14.2949 -106.7832 9.9379 -148.8095 61.4817 172.7618 -63.0712 174.1655 -65.1959 52.9866 0.0525 179.9278 -0.5992 -179.6033 -33.4173 86.7555 -149.6442 146.5583 -93.2689 30.3314 0.0282 -179.9725 -179.9512 0.0481 179.9755 0.0795 -0.0449 -179.9409 0.0208 179.9129 0.0111 179.9795 179.996 -0.0032 0.0148 179.9235 179.9344 -0.0082 -0.0095 -179.9183 -179.9833 -0.0417 0.0456 179.9872 -98.7875 144.3985 23.59 150.5175 33.7036 -87.1049 30.0776 -86.7363 152.4552 -149.0203 13.2818 -29.5607 132.7415 91.2619 -106.436 -149.4923 89.7204 -30.9638 -31.7285 -152.5158 86.8001 88.8088 -31.9785 -152.6626 -10.5956 159.077 -129.4902 40.1824 105.9213 -84.4061 64.4429 -54.4883 -177.5667 -178.4236 62.6452 -60.4333 -54.883 -173.8141 63.1074 174.7176 -5.4083 60.1199 -120.006 -65.9224 113.9516 157.9215 -11.7875 -1.6009 -171.3099 146.8864 -32.0968 -94.5289 86.4879 30.1372 -148.846 -0.0376 179.9886 179.9617 -0.0121 -179.9493 0.1084 0.0175 -179.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 93271 LenC2= 14973 LenP2D= 47336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.15D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00561 0.00598 0.00704 0.00946 0.01057 0.01298 0.01501 0.01617 0.01618 0.01632 0.01921 0.02044 0.02070 0.02179 0.02214 0.02262 0.02279 0.02320 0.02342 0.02365 0.02691 0.02809 0.03143 0.03418 0.03905 0.04086 0.05057 0.05361 0.05554 0.05713 0.05818 0.06064 0.06208 0.06381 0.06566 0.07409 0.07763 0.07902 0.08614 0.09691 0.10421 0.11672 0.12619 0.13683 0.14881 0.15297 0.15975 0.15993 0.16000 0.16006 0.16105 0.16350 0.17061 0.17549 0.19059 0.20636 0.21410 0.22489 0.23609 0.23838 0.24446 0.24929 0.25012 0.25055 0.25086 0.25345 0.25497 0.26764 0.28490 0.29192 0.30445 0.31644 0.32076 0.32276 0.33812 0.33927 0.34042 0.34186 0.34535 0.35449 0.35814 0.36116 0.36459 0.37147 0.38218 0.39405 0.40572 0.43247 0.43839 0.44611 0.45333 0.45678 0.45787 0.45831 0.47556 0.48814 0.49524 0.50526 0.51222 0.51655 0.52012 0.52747 0.52878 0.53554 0.54524 0.55405 0.57257 0.60242 0.92026 0.92804 0.94193 1.70735 2.41257 RFO step: Lambda=-1.11606933D-06. 1 2 3 0.00123571 0.00000150 0.00000000 0.00000155 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.76154 2.83306 2.85542 2.66549 2.74762 1.86991 2.73223 1.88552 2.64859 1.87959 2.34606 2.55202 2.09535 2.39183 2.74473 2.65615 2.67524 2.52416 2.65645 2.58615 2.59609 2.60549 2.55658 2.57150 1.92541 1.92530 2.93522 2.84761 2.09502 2.95297 2.09180 2.08719 2.88630 2.98979 2.91232 2.54899 2.05519 2.91018 2.07994 2.68693 2.05620 2.69349 2.06630 1.89131 1.83473 1.90945 1.85985 1.91066 2.04777 2.29265 2.14100 1.84928 1.81453 1.99062 2.06299 2.09322 2.07938 2.11058 2.06624 1.82723 1.90943 1.75507 1.90396 2.00085 2.02561 1.84125 1.95562 1.75878 1.91405 1.95863 1.91606 1.87157 1.88597 2.02900 1.86608 1.89092 1.85005 1.86168 1.88983 1.96991 1.96895 1.91734 1.94861 2.32150 1.97343 1.87535 2.13958 2.24778 1.91245 1.93326 1.88570 1.87747 1.90607 1.94873 2.15256 1.90256 2.22675 2.30179 1.83069 2.15070 1.98178 2.11300 2.18830 2.19554 1.97346 2.11097 1.94844 2.27455 2.06018 2.07497 2.07596 2.13226 2.22580 2.01677 2.04062 -2.04226 -0.10639 2.04594 0.06741 2.17087 -2.04965 2.35802 0.13905 -1.89592 0.30278 -2.51115 1.34899 -3.00428 -0.86814 -1.57009 0.49854 2.63809 -0.05264 3.14012 -0.38421 2.67151 -1.20628 0.92129 3.03517 1.96319 -2.19243 -0.07856 0.03607 -3.10682 -3.12993 0.01037 3.10897 -0.01754 -0.01087 -3.13738 0.00613 3.13188 0.00094 -3.13559 -3.12647 0.01662 -0.00791 3.13490 -3.13290 0.00907 -0.00486 3.13549 3.14122 -0.00077 -0.00206 3.13914 -1.69658 2.60891 0.54110 2.61085 0.63315 -1.43466 0.50106 -1.47664 2.73873 -2.76648 0.11646 -0.61472 2.26822 1.42450 -1.97574 -2.60903 1.52327 -0.57733 -0.49515 -2.64603 1.53655 1.53994 -0.61094 -2.71154 0.00453 2.94738 -2.02715 0.91570 2.06983 -1.27051 1.13536 -0.96755 -3.08546 -3.12307 1.05721 -1.06070 -0.90916 -3.01207 1.15321 -2.98167 0.21388 1.25963 -1.82801 -0.95482 2.24073 2.73559 -0.19093 -0.07486 -3.00138 2.91720 -0.30560 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0.00000 0.00003 0.00020 -0.00001 -0.00005 -0.00004 -0.00138 -0.00006 0.00009 0.00014 -0.00010 0.00012 0.00009 0.00002 -0.00003 0.00004 0.00011 0.00006 0.00001 -0.00001 0.00012 -0.00026 0.00001 0.00004 0.00003 -0.00006 0.00017 0.00064 0.00007 -0.00005 -0.00008 -0.00015 -0.00016 -0.00025 0.00000 0.00013 0.00004 -0.00015 0.00013 0.00028 -0.00085 0.00000 0.00084 0.00002 -0.00002 -0.00002 -0.00005 0.00003 -0.00017 -0.00014 0.00008 0.00005 -0.00026 0.00013 0.00005 0.00020 -0.00028 0.00021 -0.00040 -0.00015 0.00019 -0.00015 0.00006 0.00044 0.00050 0.00001 -0.00014 0.00016 -0.00030 -0.00027 0.00002 0.00024 0.00002 0.00018 -0.00016 -0.00027 -0.00014 0.00021 0.00004 -0.00005 0.00000 -0.00016 0.00047 -0.00020 0.00002 -0.00043 -0.00029 0.00044 -0.00008 -0.00027 0.00035 -0.00006 0.00005 0.00002 0.00000 0.00006 -0.00006 0.00036 -0.00076 0.00042 0.00004 -0.00003 -0.00002 0.00005 0.00009 -0.00014 0.00004 0.00030 -0.00034 -0.00007 0.00014 0.00049 -0.00040 -0.00006 -0.00023 -0.00017 -0.00072 -0.00034 0.00064 0.00017 0.00480 0.00433 0.00488 -0.00179 -0.00215 -0.00172 -0.00068 -0.00081 0.00158 0.00203 -0.00185 -0.00130 -0.00178 -0.00066 -0.00012 -0.00059 0.00065 -0.00029 -0.00039 -0.00133 -0.00019 -0.00076 0.00074 0.00017 0.00022 0.00082 -0.00112 0.00022 -0.00023 0.00086 -0.00086 0.00022 -0.00092 0.00015 0.00037 -0.00072 0.00134 0.00023 0.00019 -0.00092 -0.00040 0.00003 -0.00042 -0.00059 -0.00015 -0.00060 -0.00081 -0.00038 -0.00082 -0.00019 0.00022 -0.00034 0.00007 -0.00046 -0.00004 0.00118 0.00040 0.00089 0.00062 -0.00016 0.00033 0.00079 0.00000 0.00049 0.00052 -0.00049 0.00012 -0.00089 0.00046 -0.00054 0.00114 0.00137 0.00127 0.00141 0.00164 0.00154 0.00112 0.00135 0.00125 -0.00182 -0.00194 -0.00176 -0.00188 -0.00167 -0.00179 -0.00001 0.00105 -0.00046 0.00060 -0.00071 -0.00029 -0.00052 -0.00010 -0.00089 -0.00047 0.00157 0.00041 0.00073 -0.00043 -0.00153 -0.00042 -0.00012 0.00099 2.76168 2.83317 2.85555 2.66509 2.74771 1.86984 2.73223 1.88555 2.64878 1.87958 2.34601 2.55198 2.09397 2.39177 2.74482 2.65629 2.67514 2.52428 2.65655 2.58616 2.59606 2.60553 2.55669 2.57156 1.92542 1.92528 2.93534 2.84735 2.09503 2.95301 2.09183 2.08713 2.88646 2.99042 2.91239 2.54895 2.05511 2.91002 2.07978 2.68668 2.05620 2.69362 2.06634 1.89116 1.83486 1.90973 1.85900 1.91066 2.04861 2.29268 2.14098 1.84925 1.81447 1.99065 2.06282 2.09308 2.07946 2.11063 2.06598 1.82736 1.90948 1.75527 1.90368 2.00106 2.02522 1.84110 1.95581 1.75863 1.91411 1.95907 1.91657 1.87159 1.88583 2.02916 1.86578 1.89065 1.85007 1.86192 1.88985 1.97009 1.96879 1.91707 1.94848 2.32171 1.97347 1.87531 2.13959 2.24762 1.91292 1.93305 1.88572 1.87705 1.90578 1.94917 2.15248 1.90229 2.22711 2.30173 1.83074 2.15072 1.98178 2.11306 2.18824 2.19590 1.97271 2.11140 1.94848 2.27452 2.06017 2.07502 2.07604 2.13212 2.22584 2.01707 2.04027 -2.04233 -0.10625 2.04643 0.06700 2.17081 -2.04988 2.35785 0.13833 -1.89626 0.30343 -2.51098 1.35378 -2.99995 -0.86325 -1.57188 0.49640 2.63637 -0.05332 3.13931 -0.38263 2.67353 -1.20812 0.91998 3.03339 1.96253 -2.19255 -0.07915 0.03671 -3.10712 -3.13032 0.00903 3.10878 -0.01830 -0.01013 -3.13721 0.00636 3.13270 -0.00018 -3.13537 -3.12670 0.01748 -0.00877 3.13512 -3.13382 0.00922 -0.00449 3.13478 -3.14063 -0.00053 -0.00186 3.13823 -1.69699 2.60894 0.54068 2.61026 0.63300 -1.43526 0.50024 -1.47702 2.73791 -2.76667 0.11668 -0.61506 2.26830 1.42405 -1.97578 -2.60785 1.52367 -0.57644 -0.49452 -2.64619 1.53688 1.54073 -0.61093 -2.71105 0.00505 2.94689 -2.02703 0.91481 2.07029 -1.27105 1.13650 -0.96618 -3.08419 -3.12166 1.05885 -1.05916 -0.90804 -3.01072 1.15446 -2.98349 0.21193 1.25787 -1.82990 -0.95648 2.23894 2.73558 -0.18988 -0.07532 -3.00077 2.91649 -0.30589 -1.27678 1.78403 0.81386 -2.40852 -0.00579 3.13028 3.13381 -0.01331 3.13387 -0.00622 -0.00098 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000054 0.006553 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.592398e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 19 20 20 22 23 25 27 14 17 16 18 15 33 20 35 21 36 21 24 37 24 16 22 23 23 25 22 27 26 27 26 39 40 15 18 28 16 29 30 19 20 21 19 31 24 32 25 34 26 38 1.4613 1.4992 1.511 1.4105 1.454 0.9895 1.4458 0.9978 1.4016 0.9946 1.2415 1.3505 1.1088 1.2657 1.4524 1.4056 1.4157 1.3357 1.4057 1.3685 1.3738 1.3788 1.3529 1.3608 1.0189 1.0188 1.5533 1.5069 1.1086 1.5626 1.1069 1.1045 1.5274 1.5821 1.5411 1.3489 1.0876 1.54 1.1007 1.4219 1.0881 1.4253 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 16 15 20 21 24 16 16 22 23 22 26 26 26 39 1 1 1 15 15 18 3 3 3 14 14 16 2 2 2 9 9 15 1 1 1 19 19 20 2 2 14 17 17 18 4 4 4 17 17 24 5 5 6 9 9 11 9 9 10 7 7 8 10 10 22 12 12 13 11 11 12 1 2 3 4 5 7 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 17 18 33 35 36 37 22 23 23 25 27 27 39 40 40 15 18 28 18 28 28 14 16 29 16 29 29 9 15 30 15 30 30 19 20 21 20 21 21 14 19 19 18 31 31 17 24 32 24 32 32 6 17 17 11 25 25 10 34 34 8 20 20 22 26 26 13 25 25 12 38 38 108.3641 105.1222 109.4034 106.5617 109.4729 117.3288 131.3594 122.6702 105.9557 103.9647 114.0542 118.2004 119.9327 119.1397 120.9275 118.3869 104.6923 109.4024 100.558 109.0888 114.64 116.059 105.496 112.0488 100.7707 109.6672 112.2213 109.7823 107.2331 108.0582 116.2529 106.9187 108.3419 106.0 106.6663 108.2793 112.8676 112.8127 109.8554 111.6474 133.0119 113.0692 107.4498 122.5891 128.7884 109.5756 110.7674 108.0426 107.5714 109.21 111.6542 123.3328 109.0089 127.5836 131.883 104.8908 123.2261 113.5476 121.066 125.3801 125.7952 113.071 120.9499 111.6373 130.3223 118.0398 118.887 118.9435 122.1695 127.5287 115.5526 116.9187 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 17 17 17 14 14 14 18 18 18 16 16 33 33 33 35 35 35 36 36 37 37 22 22 22 23 23 23 16 16 23 23 16 16 22 22 25 25 23 23 27 27 22 22 27 27 26 26 39 39 40 40 1 1 1 18 18 18 28 28 28 1 1 15 15 28 28 3 3 3 14 14 14 29 29 29 1 1 20 20 21 21 1 1 1 19 19 19 21 21 21 1 1 19 19 20 20 2 2 14 14 4 4 17 17 32 32 9 9 11 11 10 10 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 25 25 25 14 14 14 17 17 17 16 16 16 18 18 15 15 15 20 20 20 21 21 24 24 16 16 16 16 16 16 22 22 22 22 23 23 23 23 23 23 25 25 22 22 27 27 26 26 27 27 26 26 26 26 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 24 24 24 24 24 24 25 25 25 25 26 26 26 15 18 28 19 20 21 9 15 30 14 19 14 16 29 17 24 32 6 17 8 20 2 15 30 2 15 30 11 25 11 25 10 34 10 34 9 34 22 26 9 25 12 38 13 25 11 38 12 25 12 25 3 16 29 3 16 29 3 16 29 2 19 2 19 2 19 2 9 30 2 9 30 2 9 30 18 31 18 31 18 31 4 24 32 4 24 32 4 24 32 5 6 5 6 5 6 17 31 17 31 7 8 7 8 7 8 10 26 10 26 12 13 12 -117.0126 -6.096 117.2236 3.8622 124.3818 -117.4363 135.1046 7.9668 -108.6282 17.3482 -143.8784 77.2913 -172.1326 -49.7406 -89.9596 28.5645 151.1516 -3.0161 179.9157 -22.0137 153.0661 -69.1145 52.7859 173.9022 112.4824 -125.6172 -4.5009 2.0664 -178.0079 -179.3317 0.594 178.1307 -1.0051 -0.6228 -179.7585 0.3514 179.4434 0.0539 -179.6562 -179.1334 0.9524 -0.4534 179.6166 -179.5021 0.5197 -0.2786 179.6506 -180.0214 -0.044 -0.1178 179.8597 -97.2069 149.4796 31.0025 149.5906 36.277 -82.2 28.7084 -84.6051 156.9179 -158.5075 6.6729 -35.2207 129.9596 81.6181 -113.2016 -149.4865 87.277 -33.0786 -28.3698 -151.6063 88.0381 88.2323 -35.0041 -155.3597 0.2597 168.8725 -116.147 52.4659 118.5923 -72.7949 65.0514 -55.4363 -176.7837 -178.9387 60.5736 -60.7737 -52.0911 -172.5788 66.0738 -170.837 12.2541 72.1715 -104.7374 -54.7069 128.3843 156.7377 -10.9395 -4.2889 -171.9662 167.1431 -17.5097 -73.1242 102.223 46.6819 -137.9708 -0.4215 179.3282 179.5124 -0.738 179.645 -0.3325 -0.0498 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 366.17849999999976 AuxInfo=1/0/N:19,27,23,18,25,15,14,20,26,22,16,24,21,17,13,12,11,10,9,3,4,7,8,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,23.1,25.1/rA:40OOOOOO1OO1NN2N2N2NCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s3s14;s2s9s15;s1;s2s14;s17s18;s4s17;s5s6s17;s9s11;s9s10;s7s8s20;s10s22;s12s13s25;s11s12;s14;s15;s16;s19;s20;s3;s23;s4;s5;s7;s27;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.500017 0.000000 3.302117 3.599431 0.000000 2.822457 5.764455 5.919855 0.000000 3.595921 5.097234 6.620015 3.388949 0.000000 2.693477 5.166247 5.399614 3.333791 2.279464 0.000000 3.825148 4.416068 5.877142 3.517167 4.771156 5.599224 0.000000 3.015923 4.949471 4.830483 2.759797 5.278775 5.186505 2.269685 0.000000 4.706553 2.371455 3.217023 6.991067 7.205618 6.972445 5.185617 5.278175 0.000000 6.769768 4.524130 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1.13224 0.85954 0.94009 0.90258 1.22412 1.14098 1.11231 0.42222 0.38738 0.31022 1.13229 0.85946 0.94510 0.91206 1.17744 1.10718 1.17977 0.40731 0.31283 0.36350 1.13226 0.85946 0.94855 0.87117 1.12111 1.22769 1.13559 0.32155 0.44754 0.34505 1.13251 0.85915 0.97845 0.83960 1.17019 1.05500 1.16512 0.33960 0.26385 0.37722 1.13229 0.85942 0.95116 0.87350 1.07383 1.18894 1.21363 0.26234 0.41775 0.41745 1.13250 0.85915 0.97815 0.83742 1.23003 1.08995 1.07051 0.39193 0.37753 0.21623 1.15912 0.83096 0.83332 0.67066 0.99671 1.00792 1.12664 0.07748 0.04702 0.37975 1.15970 0.83035 0.88204 0.74580 1.11073 0.92759 0.90972 0.21345 -0.01215 0.28119 1.15971 0.83027 0.88734 0.73618 1.13092 0.91715 0.90205 0.25817 -0.10407 0.26643 1.15967 0.83042 0.88317 0.71102 0.97201 1.09047 0.89770 -0.01075 0.22863 0.26462 1.15907 0.83136 0.81939 0.74497 0.96084 1.01486 1.17024 0.21478 0.20721 0.49868 1.17424 0.81391 0.74299 0.57597 0.85754 0.91208 0.86973 0.07545 0.22225 0.08566 1.17432 0.81395 0.74656 0.56206 0.89527 0.85161 0.85577 0.05965 0.07118 0.11952 1.17441 0.81393 0.75245 0.59296 0.80523 0.94031 0.80624 0.01654 0.16471 0.05568 1.17434 0.81375 0.75182 0.49400 0.91435 0.84833 0.81601 0.00265 -0.06735 0.00651 1.17431 0.81388 0.77385 0.24379 0.80441 0.91611 0.87190 -0.00798 -0.05452 0.11418 1.17421 0.81405 0.73688 0.55381 0.87098 0.89495 0.90315 0.12907 0.18402 0.16728 1.17430 0.81392 0.74464 0.60046 0.81848 0.93371 0.85735 0.07877 0.17252 0.06708 1.17453 0.81380 0.80904 0.16941 0.88082 0.81508 0.78458 0.13678 0.12919 0.13349 1.17417 0.81395 0.77051 0.22841 0.93242 0.85325 0.86080 0.13845 -0.06724 0.17911 1.17432 0.81415 0.77972 0.42228 0.81866 0.96099 0.82882 0.11765 0.13811 0.18781 1.17456 0.81382 0.80934 0.22147 0.86408 0.75938 0.84763 0.13990 0.15349 0.09371 1.17410 0.81392 0.75734 0.31501 0.91979 0.89563 0.88236 0.12112 -0.00809 0.22653 1.17439 0.81406 0.77689 0.24911 0.85331 0.91947 0.78690 -0.01774 0.14956 0.14943 1.17440 0.81419 0.78124 0.46960 0.86792 0.92956 0.78523 0.21537 0.17618 0.20796 0.51316 0.17318 0.51247 0.18031 0.51571 0.22406 0.50882 0.19407 0.51457 0.21279 0.49057 0.13499 0.51378 0.20548 0.49700 0.14577 0.47556 0.13428 0.47540 0.13143 0.52163 0.23328 0.48988 0.16821 0.49156 0.18129 -0.7271 -1.2256 1.5818 2.1290 -140.6462 -141.4913 -158.7276 -9.9537 15.2762 3.4945 6.3088 5.4637 -11.7726 -9.9537 15.2762 3.4945 -97.1671 -14.2956 11.4668 30.3105 -102.3722 52.2565 28.3367 13.3272 -13.1191 -2.3977 -7430.9201 -2262.5895 -965.5538 -16.3364 525.1278 -148.9578 95.1934 31.7914 -49.0997 -1848.3677 -1577.5086 -545.7691 129.5149 -72.5347 18.9180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.17849999999976 AuxInfo=1/0/N:19,27,23,18,25,15,14,20,26,22,16,24,21,17,13,12,11,10,9,3,4,7,8,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,23.1,25.1/rA:40OOOOOO1OO1NN2N2N2NCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s3s14;s2s9s15;s1;s2s14;s17s18;s4s17;s5s6s17;s9s11;s9s10;s7s8s20;s10s22;s12s13s25;s11s12;s14;s15;s16;s19;s20;s3;s23;s4;s5;s7;s27;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.593802 0.000000 3.480447 3.644738 0.000000 2.915569 5.832668 5.929092 0.000000 3.687478 5.543635 7.068333 3.231958 0.000000 2.814618 5.403695 5.971491 3.612313 2.327655 0.000000 3.533692 3.639646 5.004675 3.648629 4.725126 5.530657 0.000000 3.135755 4.898795 4.468391 2.741599 5.256351 5.427591 2.329221 0.000000 4.867742 2.424532 3.195810 6.901730 7.527345 7.309751 4.172161 5.003302 0.000000 7.134123 4.530762 4.952567 8.991794 9.737655 9.611326 5.952034 6.784716 2.302002 0.000000 4.944748 3.573267 4.521955 5.872225 7.032396 7.429968 2.535143 3.636305 2.533164 3.639526 0.000000 7.350205 5.751007 6.461972 7.951938 9.285295 9.848491 4.615918 5.519687 4.138550 3.768811 2.445800 0.000000 8.928932 6.743882 7.242628 10.006128 11.163122 11.494317 6.665210 7.515860 4.678291 3.060535 4.204354 2.359116 0.000000 1.461343 2.414215 2.551640 4.271083 4.610169 3.731194 3.706064 3.793635 3.707994 5.988799 4.430532 6.833303 8.115028 0.000000 2.589669 2.474693 1.453980 4.998914 5.934341 5.216519 3.660907 3.582826 2.561124 4.721852 3.501500 5.732728 6.836682 1.553254 0.000000 3.723102 1.511023 2.402077 6.128662 6.503979 6.024562 4.014103 4.689884 1.452447 3.668537 3.279967 5.342629 6.116667 2.400341 1.562645 0.000000 1.499193 3.689960 4.747549 2.475158 2.397205 2.500054 3.035964 3.356755 5.353116 7.605817 5.020600 7.403157 9.166175 2.400744 3.577453 4.327404 0.000000 2.350163 1.410515 3.650964 4.591677 4.241983 4.038840 3.176407 4.176944 3.460986 5.714454 4.013671 6.404125 7.727326 1.506891 2.353944 2.320512 2.321181 0.000000 2.417175 2.530755 4.764546 3.840055 3.050080 3.465534 2.822794 4.041329 4.542167 6.735136 4.442366 6.800660 8.400404 2.383923 3.418822 3.584645 1.527363 1.348870 0.000000 2.472088 4.621924 5.426929 1.445833 2.849223 3.611316 2.413575 2.445094 5.825538 7.920430 4.781401 6.951776 8.975887 3.524084 4.244856 5.108807 1.582127 3.452502 2.591151 0.000000 2.464147 4.832411 5.856197 2.870278 1.401573 1.241483 4.468961 4.650681 6.738816 9.017988 6.548493 8.922606 10.680493 3.450132 4.855520 5.585843 1.541133 3.438212 2.556015 2.556272 0.000000 5.295979 3.229925 4.057123 6.782357 7.711304 7.826060 3.631093 4.592264 1.405576 2.339185 1.368530 2.761405 3.706123 4.427117 3.275445 2.604466 5.590065 4.066983 4.847480 5.685960 7.082804 0.000000 6.154007 3.489968 3.927218 8.298090 8.854853 8.537631 5.540099 6.327303 1.415675 1.335726 3.605503 4.524630 4.309244 4.894301 3.712822 2.516668 6.709746 4.689580 5.837650 7.239255 8.043795 2.252503 0.000000 2.821568 4.241930 4.767334 2.457848 4.308157 4.852013 1.350471 1.265702 4.826788 6.744674 3.435159 5.520835 7.573099 3.458520 3.579613 4.420148 2.519094 3.426689 3.013046 1.540000 3.883877 4.452542 6.225043 0.000000 6.681441 4.387128 4.998377 8.153143 9.106990 9.223428 4.928651 5.832173 2.241539 1.405734 2.454998 2.415508 2.438985 5.744805 4.494269 3.678002 7.009786 5.394098 6.214504 7.075792 8.496096 1.421862 2.160210 5.787557 0.000000 7.605949 5.556173 6.164523 8.663002 9.818786 10.159913 5.320167 6.216697 3.586501 2.569187 2.844066 1.378765 1.360780 6.845229 5.616798 4.973499 7.813922 6.449782 7.083374 7.619090 9.332166 2.441034 3.564120 6.227176 1.425334 0.000000 6.138237 4.885884 5.723911 6.617807 7.972874 8.580857 3.275932 4.270024 3.676007 4.099488 1.373791 1.352885 3.583328 5.759357 4.810548 4.612942 6.113904 5.324501 5.598055 5.603594 7.626998 2.300612 4.468721 4.181869 2.708447 2.343975 0.000000 2.107367 2.923413 2.632287 5.018577 5.047075 3.717563 4.806725 4.789752 4.257618 6.452890 5.396304 7.748785 8.839146 1.108637 2.183568 2.833080 3.127014 2.211966 3.127157 4.429186 3.784434 5.202940 5.241047 4.525369 6.423926 7.626842 6.747569 0.000000 2.703585 2.990201 2.132540 4.500487 5.912350 5.491420 2.927617 2.626276 2.728396 4.752358 2.801965 5.026783 6.401258 2.189798 1.106934 2.230581 3.526670 2.776738 3.527485 3.763438 4.955617 2.935698 3.997211 2.785414 4.217333 5.126764 4.010183 3.070828 0.000000 4.294239 2.130203 2.425798 6.940009 7.133514 6.380794 5.096366 5.639644 2.064754 3.857272 4.299518 6.184601 6.637033 2.856579 2.178995 1.104494 5.037141 2.967288 4.309794 5.997830 6.128199 3.427960 2.543173 5.427478 4.239325 5.626677 5.589026 2.862163 3.086358 0.000000 3.448252 3.003278 5.725771 4.307850 3.074488 4.106845 2.922837 4.593761 5.007834 7.042865 4.637996 6.826260 8.479636 3.440330 4.328930 4.259091 2.303258 2.200047 1.087561 2.962916 3.071697 5.144323 6.261659 3.412243 6.442329 7.189891 5.645006 4.165161 4.335588 5.020175 0.000000 3.429408 5.063667 6.392049 2.070663 2.566505 4.024723 2.640766 3.258724 6.405920 8.426402 5.167426 7.198254 9.298577 4.361605 5.121317 5.774594 2.204656 3.963818 2.841297 1.100656 2.837079 6.162249 7.811849 2.198631 7.515546 7.957850 5.854319 5.253835 4.642602 6.693918 2.800691 0.000000 3.416201 4.417588 0.989513 5.603667 7.101609 5.899761 5.192462 4.197810 4.015431 5.714518 4.941033 6.848889 7.767806 2.884712 2.012247 3.280842 4.806941 4.179539 5.122455 5.336619 5.849344 4.676503 4.794918 4.709085 5.636809 6.680511 6.057528 2.986382 2.349121 3.403295 6.126372 6.375606 0.000000 6.444850 3.752461 3.987589 8.838429 9.205359 8.676216 6.332077 7.041707 2.185828 2.156649 4.606945 5.607217 5.217095 5.075516 4.015580 2.776511 7.096752 4.965742 6.215559 7.815498 8.316700 3.286411 1.088094 6.934028 3.222002 4.598868 5.540990 5.192399 4.544634 2.341099 6.703332 8.427792 4.914652 0.000000 2.807793 5.862496 5.386385 0.997776 4.099642 4.061444 3.730438 2.206545 6.631842 8.662837 5.648622 7.679555 9.674094 4.123251 4.621756 5.907158 2.871221 4.704907 4.216695 1.976972 3.487824 6.510547 7.991948 2.398039 7.842822 8.353197 6.387929 4.865731 4.049986 6.697039 4.832476 2.837762 4.941472 8.533383 0.000000 4.420324 6.362837 7.814047 3.904724 0.994638 2.417948 5.718129 6.145179 8.423443 10.651563 8.019190 10.279004 12.143381 5.357229 6.757294 7.337527 3.275817 5.060896 3.932190 3.762206 1.970573 8.668039 9.726376 5.257102 10.063575 10.800827 8.967482 5.648385 6.801097 7.889950 3.943443 3.473114 7.817598 10.019009 4.773502 0.000000 3.977895 3.396555 4.582922 4.544072 5.709885 6.285875 1.108813 2.628353 3.315548 4.919259 1.430878 3.623337 5.594863 3.807238 3.322820 3.478564 3.806573 3.336137 3.403361 3.395979 5.315986 2.582710 4.623348 2.104318 3.845092 4.241555 2.311115 4.885317 2.526759 4.582307 3.582282 3.740212 4.867051 5.499091 4.443969 6.702716 0.000000 6.249311 5.469164 6.331458 6.231113 7.741676 8.556177 3.070383 4.005022 4.594264 5.191435 2.092555 2.089338 4.446177 6.117328 5.339402 5.346273 6.067717 5.676895 5.707579 5.295790 7.530188 3.282685 5.505615 3.898918 3.801883 3.323198 1.093438 7.172072 4.423901 6.385043 5.670042 5.429984 6.547271 6.563038 6.052674 8.728402 2.386588 0.000000 9.308533 6.919472 7.329330 10.627284 11.674428 11.870595 7.319680 8.156859 4.763541 2.762646 4.811491 3.285778 1.018883 8.369775 7.056844 6.213661 9.629748 8.012877 8.805589 9.581917 11.124089 4.052277 4.094121 8.215521 2.647908 2.067243 4.406590 8.991909 6.762555 6.573211 8.929121 9.951274 7.918531 4.854777 10.278322 12.640020 6.232956 5.345332 0.000000 9.613248 7.572918 8.083569 10.451904 11.713779 12.170885 7.113786 7.939557 5.587397 4.076963 4.766783 2.542824 1.018823 8.896898 7.639973 7.004312 9.783232 8.489042 9.061708 9.453842 11.304027 4.499854 5.309970 8.021838 3.352177 2.059103 3.887393 9.676444 7.108007 7.585433 9.080708 9.716293 8.546672 6.232951 10.126007 12.702282 6.084305 4.562704 1.772894 0.000000 0.4164633 0.1216220 0.1071578 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= 279 279 279 279 279 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 17766 NPrTT= 93271 LenC2= 14969 LenP2D= 47349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.47D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 284 284 284 284 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.58185981004 -1414.41051236745 0.171347442590 -1414.89759364155 -0.487081274101 -1414.78991304828 0.107680593274 -1414.98944428466 -0.199531236375 -1415.04982978577 -0.060385501116 -1415.05117480882 -0.001345023045 -1415.05134960247 -0.000174793656 -1415.05142495557 -0.000075353102 -1415.05146209806 -0.000037142489 -1415.05146246573 -0.000000367665 -1415.05146228378 0.000000181944 -1415.05146657938 -0.000004295593 -1415.05146690057 -0.000000321199 -1415.05146690991 -0.000000009338 -1415.05146691041 -0.000000000502 -1415.05146691046 -0.000000000045 -1415.05146691051 -0.000000000047 -1415.05146691 18 1.411293904252e+03 -8.638659885753e+03 3.150929541762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86057260e-01 -4.82196220e-01 6.22316635e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 8 8 7 7 7 7 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 0.006567613 0.001977549 -0.022043752 -0.004353782 0.012238793 0.013452049 -0.019892808 0.025896965 -0.005722211 0.021095807 0.016685609 -0.011779236 0.000757202 -0.022446605 0.022173940 0.019202627 0.030778784 -0.007525126 0.000064261 -0.014428308 0.026640477 -0.010770760 0.004980736 -0.036608500 0.035816058 0.015843264 0.009163072 -0.035955996 0.011380372 -0.012997739 0.011935966 -0.013408545 0.002121274 -0.007734801 -0.011592085 0.001421687 0.030048016 -0.002809035 0.008318817 -0.000451948 -0.001055892 0.001094946 0.002596700 0.006116662 -0.008533461 -0.033048572 0.011587728 -0.009254911 0.002567129 -0.007014433 0.007901623 0.010139517 -0.022684151 0.023192072 -0.005147114 -0.014979987 0.016931935 -0.000323031 -0.015752296 0.004595622 0.002670092 -0.004988072 -0.012957487 0.019068536 -0.007959208 0.005194697 -0.002220251 0.028539626 -0.005481904 0.003146353 0.004660076 0.009772677 -0.010613085 0.000840686 -0.002303425 -0.051982894 -0.011088255 -0.010224310 0.006646967 -0.013633346 0.003842623 -0.001092190 0.010581954 -0.003380894 0.000500206 -0.012154748 0.005390883 0.001526986 0.007487221 -0.005427891 0.002545959 -0.005694608 0.002852332 -0.006758954 0.000501509 0.014621520 0.008490733 0.002050144 -0.013906008 0.000324056 0.004155040 -0.001369324 0.006205714 -0.011870957 -0.010259076 0.009650825 0.003929069 0.003043511 -0.011521142 -0.000256210 -0.004498365 0.002454075 -0.006690291 0.003147078 -0.000445894 0.006155968 -0.001663008 -0.001708177 -0.005880723 0.001063792 0.051982894 0.013674889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1415.12623041349 -1415.12626532875 -0.000034915254 -1415.12626362745 0.000001701299 -1415.12626588801 -0.000002260558 -1415.12626600689 -0.000000118883 -1415.12626604913 -0.000000042238 -1415.12626605070 -0.000000001577 -1415.12626605104 -0.000000000340 -1415.12626605122 -0.000000000172 -1415.12626605110 0.000000000116 -1415.12626605 10 1.409189609914e+03 -8.607942631773e+03 3.136660409264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828692 -18.813140 -18.796991 -18.789556 -18.771025 -18.770550 -18.756266 -18.753674 -14.110673 -14.059526 -14.058133 -14.041262 -14.034694 -10.043797 -10.040384 -10.032876 -10.024623 -10.023568 -10.006703 -10.004472 -9.997401 -9.995091 -9.981498 -9.980208 -9.975725 -9.966930 -9.926049 -1.021617 -1.018872 -0.993293 -0.991525 -0.970627 -0.964982 -0.945553 -0.940984 -0.931904 -0.909389 -0.901225 -0.866446 -0.836266 -0.755762 -0.744650 -0.744160 -0.719259 -0.667662 -0.644655 -0.636862 -0.627489 -0.593928 -0.589558 -0.561842 -0.548210 -0.542958 -0.537620 -0.526274 -0.514907 -0.500175 -0.498958 -0.482405 -0.477098 -0.460062 -0.455857 -0.451827 -0.442799 -0.440069 -0.431627 -0.420130 -0.414263 -0.412107 -0.409498 -0.407459 -0.395708 -0.386108 -0.384746 -0.374235 -0.362900 -0.359791 -0.351111 -0.343959 -0.338798 -0.330571 -0.317348 -0.301378 -0.294423 -0.291842 -0.282378 -0.278340 -0.275410 -0.266885 -0.263190 -0.259713 -0.245381 -0.244506 -0.237661 -0.236828 -0.225896 -0.221655 -0.203677 -0.101708 -0.081602 -0.063852 -0.055513 -0.040065 -0.036074 -0.006787 0.022482 0.034521 0.038751 0.047174 0.054960 0.059587 0.064042 0.070894 0.078634 0.081119 0.089391 0.098484 0.105415 0.108351 0.123136 0.127355 0.128519 0.133753 0.137241 0.146667 0.150650 0.157454 0.162409 0.168131 0.172713 0.185686 0.186918 0.193738 0.198787 0.202691 0.205262 0.220285 0.227698 0.229980 0.237698 0.242321 0.247460 0.252773 0.254810 0.260060 0.265973 0.271594 0.279504 0.288332 0.293429 0.295411 0.299076 0.310228 0.313909 0.320453 0.324707 0.330444 0.339546 0.345426 0.349422 0.351570 0.362963 0.368503 0.375924 0.380679 0.383324 0.395798 0.400562 0.404983 0.406518 0.417993 0.426733 0.436826 0.444556 0.452639 0.461296 0.461825 0.465718 0.474892 0.483964 0.494268 0.499261 0.502379 0.514407 0.519607 0.526523 0.531143 0.545643 0.567072 0.573741 0.579244 0.591557 0.600064 0.600434 0.605525 0.620043 0.632459 0.638758 0.640545 0.653608 0.666019 0.674085 0.690019 0.703324 0.719412 0.722914 0.731780 0.743293 0.749965 0.770494 0.775574 0.779229 0.795224 0.802621 0.808475 0.812583 0.817392 0.827229 0.835940 0.844183 0.859053 0.863462 0.871433 0.884017 0.903131 0.912587 0.920359 0.938684 0.950556 0.953813 0.964466 0.973286 1.002815 1.010584 1.033394 1.034026 1.039882 1.049105 1.054078 1.072948 1.094836 1.097725 1.106173 1.141629 1.144627 1.161750 1.173315 1.183778 1.203629 1.218160 1.263696 1.269614 1.315101 1.331645 1.367562 1.371749 1.405594 1.429653 1.452892 1.465855 1.534269 1.597076 1.695458 1.704957 1.717330 1.759192 1.797504 1.818827 1.869817 22.303417 22.340886 22.410864 22.429894 22.459878 22.469025 22.498001 22.533437 22.556562 22.575366 22.598986 22.639717 22.671737 22.707491 31.418729 31.445109 31.486053 31.510087 31.529287 41.453499 41.492935 41.515492 41.535828 41.539978 41.563696 41.568998 41.604847 29.116234 29.116062 29.117823 29.116846 29.114764 29.116825 29.117637 29.117269 22.044312 22.045567 22.044972 22.046767 22.045852 15.959009 15.956377 15.956131 15.954053 15.956493 15.954817 15.956076 15.958423 15.957611 15.953853 15.956031 15.950863 15.957420 15.953696 2.401401 2.312361 2.433555 1.942892 2.498444 2.504916 1.882310 2.848234 2.562142 2.673984 2.137033 2.093843 2.128560 1.784530 1.913260 1.899496 1.799156 1.713206 1.767470 1.755602 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85925 0.94587 0.94597 1.15148 1.13486 1.11189 0.33396 0.30742 0.36457 1.13244 0.85921 0.95648 0.91234 1.01378 1.29467 1.08952 0.23456 0.41933 0.31755 1.13232 0.85947 0.94440 0.91102 1.26925 1.17816 0.99943 0.48313 0.43240 0.23448 1.13233 0.85945 0.94464 0.91506 1.14260 1.32350 0.97867 0.41125 0.51085 0.21222 1.13236 0.85939 0.95226 0.89331 1.08131 1.20054 1.16561 0.30321 0.43105 0.40863 1.13256 0.85912 0.98188 0.84568 1.18922 1.06440 1.11703 0.34083 0.28444 0.37583 1.13230 0.85940 0.94219 0.89567 1.09397 1.18849 1.17634 0.23857 0.49204 0.41050 1.13253 0.85916 0.97227 0.86203 1.28998 1.03102 1.05328 0.44752 0.39512 0.22746 1.15921 0.83096 0.83297 0.69195 0.98488 0.96819 1.13521 0.07400 0.07128 0.41867 1.15983 0.83024 0.88919 0.78078 1.11224 0.91658 0.87544 0.22496 -0.00488 0.28956 1.15951 0.83060 0.85453 0.77910 1.11391 0.92413 0.96425 0.34404 -0.04006 0.36047 1.15971 0.83038 0.88584 0.72966 0.97147 1.07828 0.89260 -0.02587 0.20833 0.30831 1.15906 0.83133 0.82316 0.74142 0.96348 1.01430 1.17725 0.17492 0.20824 0.50337 1.17437 0.81396 0.74143 0.59459 0.81472 0.90023 0.86691 0.06540 0.19375 0.07334 1.17441 0.81398 0.74027 0.58700 0.87803 0.89267 0.78910 0.06600 0.14551 0.07084 1.17448 0.81396 0.75019 0.59901 0.79306 0.96109 0.76656 0.00464 0.16425 0.05556 1.17453 0.81374 0.74936 0.55505 0.88455 0.84673 0.76819 0.05368 -0.02252 -0.01053 1.17441 0.81394 0.77095 0.29432 0.78877 0.88311 0.87246 0.01927 0.03173 0.05634 1.17430 0.81408 0.74237 0.54977 0.86315 0.85316 0.91132 0.12354 0.15718 0.17449 1.17443 0.81394 0.74441 0.59484 0.81741 0.88430 0.85555 0.06760 0.12026 0.13741 1.17467 0.81384 0.80853 0.22132 0.89040 0.78425 0.74645 0.12563 0.10901 0.14822 1.17426 0.81410 0.76671 0.22029 0.91741 0.83604 0.84003 0.01388 -0.07157 0.18089 1.17443 0.81413 0.78509 0.41846 0.79866 0.95322 0.80842 0.11205 0.11793 0.19977 1.17462 0.81388 0.80120 0.26152 0.88215 0.71523 0.83819 0.11766 0.17880 0.09040 1.17420 0.81400 0.75412 0.39688 0.89768 0.87431 0.87561 0.10017 -0.01477 0.24504 1.17441 0.81405 0.78058 0.24329 0.86858 0.91455 0.76630 -0.03070 0.12490 0.17220 1.17446 0.81419 0.78434 0.45004 0.87735 0.93153 0.74508 0.13411 0.14974 0.18772 0.50890 0.21262 0.50920 0.18527 0.51173 0.24856 0.50596 0.20392 0.50980 0.21092 0.48095 0.14746 0.50976 0.21275 0.47049 0.15882 0.47154 0.14045 0.41246 0.14417 0.51162 0.22145 0.48393 0.16032 0.48413 0.17001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O O N N N N 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 -0.287709 -0.229888 -0.444065 -0.430574 -0.427665 -0.190988 -0.429482 -0.270385 -0.167312 -0.073951 -0.290481 -0.038713 -0.596508 -0.238705 -0.157818 -0.082792 0.187231 0.294690 -0.363361 -0.210151 0.177659 0.307941 -0.182167 0.126369 -0.117234 0.171840 -0.248565 0.278485 0.305529 0.239710 0.290118 0.279275 0.371588 0.277489 0.370691 0.388003 0.443370 0.266929 0.355744 0.345852 0.00000 -2.83237451e+00 7.05817774e-01 5.97926875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1992 1.7940 1.5198 7.5734 -137.3689 -157.2621 -154.5259 2.8395 11.5565 -5.4135 12.3500 -7.5431 -4.8069 2.8395 11.5565 -5.4135 -274.1799 51.7061 -16.0467 -39.7443 -73.7429 67.8204 32.1807 15.0293 12.0341 -17.9060 -7451.7940 -2251.3806 -810.6184 167.1636 321.6979 -95.5501 -32.8502 -185.1237 -114.6879 -2067.8893 -1615.5815 -576.5731 -51.0031 -68.9783 -11.3938 0 -1415.1262661 3.854E-9 7.511E-5 9.1819531,-5.6081324,-3.5738207,2.1110785,8.5919795,-4.0247848 C01 [X(C14H13N5O8)] -2.8323745 0.7058178 0.5979269 @ -0.000051994 -0.000034512 -0.000063561 0.000172445 0.000036461 -0.000084424 0.000085322 0.000069847 -0.000014696 0.000007790 -0.000059580 0.000010909 0.000004958 -0.000019884 0.000049659 0.000030452 -0.000045260 0.000010375 -0.000247479 0.000137605 -0.000118820 0.000034408 0.000013291 0.000116074 -0.000040953 0.000040195 0.000062354 -0.000062010 0.000002323 -0.000062572 -0.000051262 0.000039538 0.000004164 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-0.000049411 0.000042174 0.000006580 0.000013800 -0.000019286 -0.000003052 0.000012225 -0.000005585 366.17849999999976 AuxInfo=1/0/N:19,27,23,18,25,15,14,20,26,22,16,24,21,17,13,12,11,10,9,3,4,7,8,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,23.1,25.1/rA:40OOOOOO1OO1NN2N2N2NCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s3s14;s2s9s15;s1;s2s14;s17s18;s4s17;s5s6s17;s9s11;s9s10;s7s8s20;s10s22;s12s13s25;s11s12;s14;s15;s16;s19;s20;s3;s23;s4;s5;s7;s27;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000127607 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H13N5O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.17849999999976 0 1 AuxInfo=1/0/N:19,27,23,18,25,15,14,20,26,22,16,24,21,17,13,12,11,10,9,3,4,7,8,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,23.1,25.1/rA:40OOOOOO1OO1NN2N2N2NCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s3s14;s2s9s15;s1;s2s14;s17s18;s4s17;s5s6s17;s9s11;s9s10;s7s8s20;s10s22;s12s13s25;s11s12;s14;s15;s16;s19;s20;s3;s23;s4;s5;s7;s27;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4722.inp" -scrdir="/scratch/" chk=000127607-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 000127607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000084 0.054850 0.013232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.661319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2646.9663781110 296 700 296 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.17849999999976 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0.000000 7.350205 5.751006 6.461971 7.951939 9.285294 9.848490 4.615917 5.519687 4.138550 3.768811 2.445800 0.000000 8.928932 6.743882 7.242628 10.006128 11.163122 11.494316 6.665210 7.515859 4.678291 3.060534 4.204354 2.359117 0.000000 1.461343 2.414214 2.551640 4.271083 4.610169 3.731194 3.706064 3.793634 3.707993 5.988799 4.430531 6.833302 8.115028 0.000000 2.589669 2.474693 1.453980 4.998914 5.934341 5.216518 3.660906 3.582826 2.561124 4.721852 3.501499 5.732728 6.836682 1.553253 0.000000 3.723102 1.511023 2.402077 6.128662 6.503979 6.024561 4.014103 4.689884 1.452447 3.668538 3.279967 5.342629 6.116667 2.400341 1.562645 0.000000 1.499193 3.689960 4.747549 2.475158 2.397205 2.500054 3.035963 3.356755 5.353116 7.605817 5.020600 7.403156 9.166174 2.400744 3.577453 4.327404 0.000000 2.350163 1.410515 3.650963 4.591677 4.241983 4.038840 3.176407 4.176943 3.460985 5.714454 4.013670 6.404124 7.727325 1.506891 2.353944 2.320511 2.321181 0.000000 2.417176 2.530755 4.764546 3.840056 3.050079 3.465534 2.822794 4.041329 4.542168 6.735137 4.442366 6.800659 8.400405 2.383924 3.418822 3.584646 1.527363 1.348871 0.000000 2.472089 4.621924 5.426929 1.445834 2.849224 3.611316 2.413574 2.445094 5.825538 7.920431 4.781401 6.951775 8.975886 3.524084 4.244856 5.108807 1.582127 3.452502 2.591151 0.000000 2.464147 4.832410 5.856196 2.870278 1.401573 1.241483 4.468961 4.650682 6.738816 9.017988 6.548492 8.922605 10.680493 3.450132 4.855520 5.585842 1.541133 3.438212 2.556015 2.556272 0.000000 5.295979 3.229925 4.057123 6.782358 7.711304 7.826059 3.631094 4.592264 1.405576 2.339185 1.368531 2.761405 3.706123 4.427117 3.275445 2.604467 5.590065 4.066983 4.847481 5.685961 7.082804 0.000000 6.154007 3.489969 3.927219 8.298091 8.854853 8.537631 5.540099 6.327303 1.415676 1.335726 3.605503 4.524630 4.309244 4.894301 3.712822 2.516668 6.709746 4.689580 5.837651 7.239255 8.043795 2.252503 0.000000 2.821568 4.241930 4.767333 2.457848 4.308157 4.852012 1.350471 1.265702 4.826789 6.744674 3.435159 5.520834 7.573099 3.458519 3.579613 4.420148 2.519094 3.426689 3.013046 1.540000 3.883877 4.452542 6.225043 0.000000 6.681441 4.387128 4.998378 8.153144 9.106990 9.223428 4.928652 5.832173 2.241539 1.405734 2.454999 2.415508 2.438984 5.744805 4.494269 3.678002 7.009786 5.394097 6.214504 7.075792 8.496096 1.421862 2.160210 5.787557 0.000000 7.605949 5.556173 6.164523 8.663003 9.818786 10.159913 5.320168 6.216697 3.586502 2.569187 2.844067 1.378765 1.360779 6.845228 5.616798 4.973499 7.813922 6.449782 7.083374 7.619089 9.332165 2.441034 3.564121 6.227176 1.425334 0.000000 6.138237 4.885884 5.723911 6.617807 7.972874 8.580857 3.275933 4.270024 3.676007 4.099488 1.373792 1.352884 3.583328 5.759357 4.810549 4.612943 6.113904 5.324500 5.598055 5.603593 7.626997 2.300612 4.468722 4.181869 2.708448 2.343975 0.000000 2.107367 2.923413 2.632287 5.018577 5.047074 3.717563 4.806724 4.789752 4.257618 6.452890 5.396304 7.748785 8.839145 1.108637 2.183568 2.833080 3.127014 2.211966 3.127157 4.429186 3.784434 5.202939 5.241047 4.525369 6.423926 7.626842 6.747569 0.000000 2.703584 2.990200 2.132540 4.500487 5.912350 5.491419 2.927617 2.626276 2.728397 4.752359 2.801964 5.026783 6.401258 2.189797 1.106934 2.230581 3.526669 2.776737 3.527485 3.763438 4.955616 2.935698 3.997212 2.785413 4.217333 5.126764 4.010183 3.070828 0.000000 4.294239 2.130203 2.425798 6.940009 7.133514 6.380793 5.096366 5.639644 2.064755 3.857273 4.299518 6.184601 6.637034 2.856579 2.178995 1.104494 5.037141 2.967288 4.309795 5.997830 6.128199 3.427960 2.543173 5.427478 4.239325 5.626677 5.589026 2.862163 3.086358 0.000000 3.448253 3.003278 5.725771 4.307850 3.074488 4.106845 2.922837 4.593762 5.007835 7.042866 4.637996 6.826260 8.479636 3.440330 4.328930 4.259092 2.303258 2.200047 1.087561 2.962916 3.071696 5.144324 6.261660 3.412243 6.442329 7.189891 5.645007 4.165161 4.335588 5.020175 0.000000 3.429408 5.063666 6.392048 2.070664 2.566505 4.024723 2.640766 3.258724 6.405920 8.426402 5.167425 7.198253 9.298577 4.361605 5.121316 5.774594 2.204655 3.963818 2.841296 1.100656 2.837079 6.162249 7.811849 2.198631 7.515546 7.957849 5.854319 5.253834 4.642601 6.693918 2.800690 0.000000 3.416201 4.417588 0.989513 5.603667 7.101610 5.899761 5.192462 4.197810 4.015431 5.714518 4.941033 6.848889 7.767805 2.884712 2.012247 3.280842 4.806941 4.179539 5.122456 5.336619 5.849344 4.676502 4.794918 4.709085 5.636809 6.680511 6.057528 2.986382 2.349121 3.403294 6.126372 6.375606 0.000000 6.444849 3.752462 3.987590 8.838429 9.205359 8.676216 6.332077 7.041706 2.185828 2.156650 4.606945 5.607216 5.217094 5.075516 4.015580 2.776511 7.096752 4.965742 6.215560 7.815497 8.316699 3.286410 1.088093 6.934027 3.222002 4.598868 5.540989 5.192399 4.544635 2.341100 6.703332 8.427791 4.914652 0.000000 2.807793 5.862496 5.386385 0.997775 4.099642 4.061444 3.730438 2.206545 6.631842 8.662837 5.648622 7.679554 9.674093 4.123250 4.621755 5.907158 2.871221 4.704907 4.216694 1.976972 3.487823 6.510547 7.991948 2.398038 7.842821 8.353197 6.387929 4.865730 4.049986 6.697039 4.832476 2.837762 4.941473 8.533383 0.000000 4.420324 6.362837 7.814047 3.904724 0.994638 2.417949 5.718129 6.145180 8.423444 10.651563 8.019190 10.279004 12.143381 5.357229 6.757294 7.337527 3.275818 5.060897 3.932190 3.762206 1.970574 8.668039 9.726376 5.257103 10.063576 10.800827 8.967482 5.648385 6.801097 7.889951 3.943443 3.473114 7.817598 10.019009 4.773502 0.000000 3.977895 3.396555 4.582922 4.544072 5.709885 6.285875 1.108813 2.628353 3.315549 4.919259 1.430878 3.623336 5.594863 3.807238 3.322820 3.478565 3.806573 3.336136 3.403362 3.395978 5.315985 2.582711 4.623349 2.104318 3.845092 4.241555 2.311115 4.885317 2.526759 4.582308 3.582283 3.740211 4.867051 5.499091 4.443969 6.702717 0.000000 6.249311 5.469164 6.331457 6.231113 7.741676 8.556177 3.070383 4.005021 4.594264 5.191435 2.092555 2.089338 4.446177 6.117327 5.339402 5.346273 6.067716 5.676894 5.707579 5.295789 7.530188 3.282685 5.505615 3.898918 3.801883 3.323197 1.093437 7.172071 4.423900 6.385043 5.670042 5.429983 6.547271 6.563038 6.052674 8.728402 2.386587 0.000000 9.308533 6.919472 7.329331 10.627284 11.674428 11.870595 7.319681 8.156859 4.763541 2.762646 4.811492 3.285778 1.018883 8.369775 7.056844 6.213661 9.629748 8.012877 8.805590 9.581917 11.124089 4.052277 4.094121 8.215521 2.647908 2.067244 4.406590 8.991909 6.762556 6.573211 8.929121 9.951274 7.918531 4.854777 10.278322 12.640021 6.232956 5.345332 0.000000 9.613248 7.572918 8.083569 10.451905 11.713779 12.170885 7.113786 7.939557 5.587397 4.076962 4.766783 2.542825 1.018823 8.896898 7.639973 7.004312 9.783232 8.489041 9.061709 9.453842 11.304026 4.499855 5.309970 8.021839 3.352177 2.059103 3.887394 9.676443 7.108007 7.585433 9.080708 9.716293 8.546672 6.232951 10.126007 12.702283 6.084305 4.562704 1.772894 0.000000 C14H13N5O8 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 0 366.17849999999976 AuxInfo=1/0/N:19,27,23,18,25,15,14,20,26,22,16,24,21,17,13,12,11,10,9,3,4,7,8,5,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,12.3,13.3,16.2,17.2,18.2,23.1,25.1/rA:40OOOOOO1OO1NN2N2N2NCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s3s14;s2s9s15;s1;s2s14;s17s18;s4s17;s5s6s17;s9s11;s9s10;s7s8s20;s10s22;s12s13s25;s11s12;s14;s15;s16;s19;s20;s3;s23;s4;s5;s7;s27;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4164634 0.1216220 0.1071578 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= 17766 NPrTT= 93271 LenC2= 14969 LenP2D= 47349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.47D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 284 284 284 284 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.67741045050 -1414.44055675133 0.236853699171 -1414.96202569440 -0.521468943073 -1414.85242155107 0.109604143333 -1415.07411028720 -0.221688736133 -1415.12345590224 -0.049345615039 -1415.12576436771 -0.002308465471 -1415.12602803273 -0.000263665014 -1415.12610127254 -0.000073239815 -1415.12610590342 -0.000004630882 -1415.12624294247 -0.000137039052 -1415.12624732671 -0.000004384231 -1415.12624496713 0.000002359575 -1415.12624786735 -0.000002900219 -1415.12624795728 -0.000000089927 -1415.12624796183 -0.000000004550 -1415.12624796220 -0.000000000372 -1415.12624796213 0.000000000063 -1415.12624796216 -0.000000000025 -1415.12624796 19 1.409189687864e+03 -8.607942946188e+03 3.136660632250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285514 IEndB= 285514 NGot= 939524096 MDV= 939343135 LenX= 939343135 LenY= 939255078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.18D+02 8.88D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.48D+02 2.64D+00. 120 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 8.42D-01 5.95D-02. 120 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 8.81D-04 1.72D-03. 114 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.02D-07 3.31D-05. 24 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.48D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 5.00D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 621 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.128 3.310 203.802 3.022 5.419 137.525 502.097 14.482 421.890 -0.410 23.433 272.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7136.900S Tue Jul 4 02:54:24 2017 -18.82869 -18.81314 -18.79698 -18.78956 -18.77101 -18.77055 -18.75626 -18.75367 -14.11068 -14.05953 -14.05814 -14.04126 -14.03470 -10.04380 -10.04039 -10.03288 -10.02462 -10.02356 -10.00671 -10.00447 -9.99740 -9.99509 -9.98149 -9.98021 -9.97572 -9.96693 -9.92604 -1.02162 -1.01887 -0.99329 -0.99153 -0.97063 -0.96498 -0.94555 -0.94099 -0.93190 -0.90938 -0.90122 -0.86645 -0.83627 -0.75576 -0.74465 -0.74416 -0.71926 -0.66766 -0.64465 -0.63686 -0.62749 -0.59393 -0.58956 -0.56184 -0.54821 -0.54296 -0.53762 -0.52627 -0.51491 -0.50018 -0.49896 -0.48240 -0.47710 -0.46006 -0.45586 -0.45183 -0.44280 -0.44007 -0.43163 -0.42013 -0.41426 -0.41211 -0.40950 -0.40746 -0.39571 -0.38611 -0.38474 -0.37423 -0.36290 -0.35979 -0.35111 -0.34396 -0.33880 -0.33057 -0.31735 -0.30138 -0.29442 -0.29184 -0.28238 -0.27834 -0.27541 -0.26688 -0.26319 -0.25971 -0.24538 -0.24451 -0.23766 -0.23683 -0.22589 -0.22165 -0.20368 -0.10171 -0.08160 -0.06385 -0.05551 -0.04006 -0.03607 -0.00678 0.02248 0.03452 0.03875 0.04717 0.05496 0.05959 0.06404 0.07089 0.07864 0.08112 0.08939 0.09849 0.10541 0.10835 0.12314 0.12736 0.12852 0.13376 0.13724 0.14667 0.15065 0.15746 0.16240 0.16813 0.17271 0.18569 0.18692 0.19374 0.19879 0.20270 0.20526 0.22028 0.22769 0.22999 0.23769 0.24232 0.24744 0.25278 0.25481 0.26006 0.26597 0.27161 0.27951 0.28833 0.29343 0.29542 0.29907 0.31022 0.31392 0.32044 0.32470 0.33045 0.33955 0.34541 0.34943 0.35158 0.36297 0.36850 0.37592 0.38068 0.38331 0.39580 0.40057 0.40503 0.40650 0.41801 0.42673 0.43682 0.44456 0.45264 0.46129 0.46182 0.46573 0.47489 0.48397 0.49428 0.49925 0.50239 0.51442 0.51961 0.52650 0.53115 0.54565 0.56707 0.57373 0.57924 0.59156 0.60007 0.60043 0.60553 0.62004 0.63246 0.63877 0.64055 0.65361 0.66602 0.67407 0.69002 0.70333 0.71943 0.72292 0.73178 0.74329 0.74997 0.77049 0.77559 0.77923 0.79524 0.80262 0.80849 0.81260 0.81740 0.82724 0.83594 0.84419 0.85906 0.86347 0.87143 0.88402 0.90314 0.91259 0.92037 0.93870 0.95055 0.95382 0.96448 0.97329 1.00282 1.01058 1.03339 1.03402 1.03988 1.04910 1.05409 1.07295 1.09484 1.09774 1.10617 1.14163 1.14464 1.16176 1.17331 1.18378 1.20362 1.21815 1.26370 1.26962 1.31510 1.33164 1.36756 1.37174 1.40560 1.42964 1.45288 1.46584 1.53427 1.59707 1.69546 1.70495 1.71733 1.75920 1.79750 1.81883 1.86983 22.30342 22.34089 22.41087 22.42990 22.45988 22.46903 22.49800 22.53344 22.55656 22.57537 22.59898 22.63972 22.67174 22.70750 31.41873 31.44511 31.48605 31.51009 31.52929 41.45350 41.49294 41.51549 41.53583 41.53998 41.56370 41.56900 41.60485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O O N N N N 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 -0.287692 -0.229871 -0.444063 -0.430586 -0.427659 -0.190986 -0.429483 -0.270378 -0.167424 -0.073933 -0.290511 -0.038712 -0.596517 -0.238908 -0.157684 -0.082888 0.187281 0.294898 -0.363419 -0.210129 0.177593 0.308098 -0.182170 0.126416 -0.117229 0.171867 -0.248611 0.278500 0.305500 0.239680 0.290107 0.279260 0.371581 0.277494 0.370693 0.388011 0.443353 0.266933 0.355743 0.345850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O N N N N N C C C C C C C C C C C C C C -0.287692 -0.229871 -0.072482 -0.059893 -0.039649 -0.190986 0.013870 -0.270378 -0.167424 -0.073933 -0.290511 -0.038712 0.105076 0.039592 0.147816 0.156792 0.187281 0.294898 -0.073312 0.069130 0.177593 0.308098 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