Gaussian 09 GINC-KIMIK2026 CBGUSER 000290131 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.1701999999998 0 1 AuxInfo=1/0/N:15,16,17,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2,19.1/rA:37OOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s5s10;s3s11;s1s2;s14;s14;s4s13;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24148.inp" -scrdir="/scratch/" chk=000290131.chk nprocshared=4 mem=7GB #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 000290131 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 16 16 16 16 14 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 22 10 14 11 14 12 13 17 12 18 19 19 20 18 22 21 22 21 36 37 11 12 23 13 24 25 17 26 15 16 27 28 29 30 31 32 33 20 34 21 35 1.4289 1.4585 1.4294 1.4629 1.4373 1.4496 1.2042 1.4814 1.4016 1.4436 1.3322 1.4077 1.3736 1.3609 1.3825 1.3698 1.369 1.0088 1.0074 1.5551 1.5527 1.1118 1.5448 1.1049 1.1183 1.5302 1.1194 1.5131 1.5108 1.1007 1.0971 1.098 1.1008 1.0958 1.1009 1.1032 1.438 1.0904 1.4268 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 12 12 18 19 18 21 21 21 36 1 1 1 11 11 12 2 2 2 10 10 13 3 3 3 5 5 10 3 3 3 11 11 17 1 1 1 2 2 15 14 14 14 27 27 28 14 14 14 30 30 31 4 4 13 5 5 7 5 5 6 6 6 18 8 8 9 7 7 8 1 2 3 5 5 5 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 14 13 18 19 19 20 22 22 36 37 37 11 12 23 12 23 23 10 13 24 13 24 24 5 10 25 10 25 25 11 17 26 17 26 26 2 15 16 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 7 20 20 6 34 34 18 21 21 9 20 20 8 35 35 110.6896 110.0712 110.8026 127.2142 126.4064 106.1048 106.0566 113.5283 118.6716 120.2009 120.8364 118.939 105.186 109.4968 105.0913 105.077 116.8669 114.6394 105.0592 109.9281 105.2018 105.6271 115.7633 114.8097 106.9431 107.1859 104.9626 112.4577 110.8438 113.8521 107.2505 110.6712 103.3874 114.0872 111.4186 109.4788 104.0154 110.1373 107.3599 110.3203 107.5933 116.6234 111.8419 111.3777 111.176 107.3492 106.9069 107.9618 110.5595 112.4721 110.9384 108.2619 106.8695 107.5158 123.0254 122.7854 114.1555 130.0181 105.6306 124.3464 111.9995 120.3783 127.5833 110.2084 132.7397 117.052 118.5903 118.8681 122.541 127.5281 116.7251 115.7468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 14 14 14 11 11 11 13 13 13 12 12 12 18 18 18 19 19 19 12 12 19 19 12 12 18 18 20 20 19 19 22 22 18 18 22 22 21 21 36 36 37 37 1 1 1 12 12 12 23 23 23 1 1 1 11 11 11 23 23 23 2 2 2 10 10 10 24 24 24 3 3 11 11 26 26 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 5 5 7 7 6 6 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 10 10 10 14 14 14 11 11 11 14 14 14 12 12 12 13 13 13 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 11 12 23 2 15 16 10 13 24 1 15 16 5 10 25 11 17 26 3 10 25 3 10 25 7 20 7 20 6 34 6 34 5 34 18 21 5 20 8 35 9 20 7 35 8 20 8 20 2 13 24 2 13 24 2 13 24 3 5 25 3 5 25 3 5 25 3 17 26 3 17 26 3 17 26 4 33 4 33 4 33 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 21 6 21 8 9 8 9 -10.6367 101.8225 -134.5675 20.4075 -97.8059 134.2631 16.5398 -96.6806 139.1923 -22.8367 95.2507 -136.5255 99.6884 -21.1234 -142.5084 19.1928 -105.8306 137.0302 -168.9129 -51.5161 77.2087 17.9563 135.3532 -95.922 6.571 -174.2227 -179.1792 0.027 174.3739 -7.7293 0.0636 177.9604 -0.1266 -177.8368 0.1432 -179.9249 179.9573 0.8832 -0.4265 179.6526 -179.461 0.2534 -0.1277 179.7939 -179.2369 1.0598 -1.0285 179.2681 -3.5985 112.6183 -119.1531 -119.1474 -2.9305 125.298 112.5009 -131.2823 -3.0537 -98.3212 144.4261 17.2885 14.2091 -103.0435 129.8188 143.8872 26.6346 -100.5031 103.6554 -133.4084 -8.8167 -9.1986 113.7376 -121.6706 -137.9933 -15.0571 109.5347 -11.5049 170.5554 -132.5597 49.5007 101.8196 -76.1201 50.9518 171.0771 -68.4725 -63.307 56.8183 177.2687 173.588 -66.2867 54.1637 35.153 156.3059 -83.2298 146.5802 -92.267 28.1974 -88.9157 32.2372 152.7015 -0.1047 179.9515 179.1591 -0.7847 -179.7643 -0.0618 0.1639 179.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11537 LenP2D= 37230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.38D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00201 0.00349 0.00520 0.00647 0.00843 0.01315 0.01507 0.01671 0.01705 0.01848 0.01946 0.02049 0.02101 0.02111 0.02238 0.02788 0.03700 0.04056 0.04147 0.04343 0.04817 0.04865 0.05148 0.05184 0.05476 0.05758 0.05826 0.05850 0.05891 0.05945 0.06071 0.06368 0.07051 0.07885 0.08089 0.08554 0.09030 0.09929 0.10630 0.14479 0.15016 0.15836 0.15913 0.15986 0.16000 0.16005 0.16006 0.16058 0.16075 0.16150 0.16211 0.16574 0.17583 0.18587 0.21274 0.21573 0.22164 0.23169 0.23357 0.24079 0.24698 0.24978 0.25113 0.25407 0.26350 0.27723 0.28867 0.30122 0.31118 0.31680 0.32027 0.32396 0.32635 0.33152 0.33298 0.33344 0.33513 0.33609 0.33678 0.33906 0.34058 0.34119 0.34400 0.34536 0.34760 0.35319 0.35640 0.37020 0.37541 0.39486 0.39606 0.40520 0.41657 0.44194 0.46269 0.46401 0.46723 0.48702 0.49916 0.51218 0.51333 0.54712 0.56595 0.96157 RFO step: Lambda=-6.41977840D-07. 1 2 3 0.00168579 0.00000243 0.00000000 0.00000264 0.00000141 0.00000141 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 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 2.77268 2.82830 2.77404 2.81033 2.78184 2.79046 2.35660 2.77814 2.65291 2.66428 2.53386 2.66264 2.58297 2.58609 2.60179 2.57933 2.58210 1.92376 1.92377 2.95447 2.93562 2.07727 2.94555 2.07585 2.08153 2.90366 2.09491 2.90264 2.88276 2.08432 2.08629 2.08604 2.08449 2.08504 2.08131 2.12030 2.68077 2.05653 2.69474 2.06754 1.91067 1.89934 1.88225 2.24430 2.18517 1.85099 1.81398 1.95338 2.06697 2.09211 2.07796 2.11259 1.84599 1.93761 1.88777 1.84309 1.98288 1.96351 1.83969 1.98395 1.87637 1.82976 1.96879 1.96324 1.96630 1.84880 1.85307 1.97708 1.88002 1.93534 1.86575 1.98046 1.86569 1.98667 1.89970 1.86101 1.82279 1.92457 1.88785 1.94454 1.88430 1.99123 1.93856 1.91603 1.91442 1.90583 1.89350 1.89483 1.91994 1.92097 1.91715 1.89842 1.90394 1.90315 2.18993 2.12878 1.96251 2.24685 1.83647 2.19983 1.98014 2.12025 2.18279 1.94306 2.30380 2.03618 2.07538 2.07435 2.13345 2.23560 2.02855 2.01902 -0.15308 1.83782 -2.28322 0.36456 -1.72636 2.36840 0.35358 -1.64058 2.45779 -0.44525 1.63218 -2.45158 1.63533 -0.53531 -2.59405 0.48770 -1.71692 2.51979 -1.46805 0.63024 2.77730 1.58286 -2.60204 -0.45498 -0.05451 3.07873 -3.11902 0.01422 -3.08380 0.05441 -0.01593 3.12227 0.01007 -3.12800 -0.00039 3.12193 3.13893 0.00730 -0.00555 3.13819 -3.12949 0.00963 -0.00277 3.13668 3.12163 -0.01740 0.01468 -3.12434 -0.12085 1.97797 -2.16331 -2.17614 -0.07732 2.06458 1.94706 -2.23730 -0.09540 -1.62461 2.49467 0.37847 0.36811 -1.79580 2.37119 2.54027 0.37636 -1.73984 1.76083 -2.32145 -0.24855 -0.23924 1.96167 -2.24862 -2.38473 -0.18382 1.88907 -0.20371 3.00447 -2.34282 0.86535 1.84550 -1.22951 0.96302 3.07252 -1.13002 -1.05264 1.05686 3.13750 3.09144 -1.08225 0.99840 1.09708 -3.09454 -0.99889 3.06009 -1.13153 0.96412 -1.05141 1.04016 3.13580 -0.00899 -3.13456 3.12455 -0.00102 -3.12937 0.00965 -0.00787 3.13116 -0.00013 0.00006 0.00005 -0.00007 0.00007 -0.00006 0.00001 -0.00007 0.00006 -0.00005 -0.00003 -0.00005 -0.00005 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00010 0.00002 0.00001 -0.00005 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 -0.00009 -0.00015 0.00015 -0.00001 -0.00006 -0.00011 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00006 -0.00011 0.00000 0.00008 -0.00005 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00008 0.00002 0.00006 -0.00004 -0.00007 0.00011 0.00005 -0.00001 -0.00005 0.00008 -0.00005 -0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00006 0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00003 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0.00016 -0.00003 -0.00069 0.00023 -0.00011 0.00040 -0.00004 -0.00039 -0.00028 0.00069 -0.00009 0.00005 -0.00009 -0.00006 -0.00001 0.00002 0.00008 0.00005 -0.00009 0.00023 -0.00020 0.00003 0.00005 -0.00001 0.00003 -0.00008 0.00004 0.00010 -0.00007 0.00000 -0.00041 0.00008 0.00032 -0.00010 -0.00018 0.00027 0.00024 0.00016 -0.00040 0.00021 -0.00010 -0.00012 -0.00007 -0.00006 0.00013 0.00003 -0.00020 0.00017 -0.00107 -0.00095 -0.00084 0.00016 0.00022 0.00020 -0.00152 -0.00140 -0.00183 0.00092 0.00081 0.00094 -0.00073 -0.00110 -0.00121 0.00128 0.00068 0.00103 0.00119 0.00143 0.00201 0.00077 0.00101 0.00159 0.00004 0.00018 0.00038 0.00051 -0.00001 0.00003 -0.00036 -0.00032 0.00004 0.00000 0.00031 -0.00004 0.00053 0.00038 -0.00051 0.00021 -0.00015 -0.00002 0.00035 -0.00037 -0.00024 -0.00038 0.00084 0.00070 0.00159 0.00098 0.00144 0.00090 0.00029 0.00075 0.00141 0.00080 0.00125 0.00014 -0.00019 -0.00050 0.00051 0.00019 -0.00013 -0.00002 -0.00034 -0.00065 -0.00128 -0.00133 -0.00089 -0.00105 -0.00110 -0.00066 -0.00095 -0.00100 -0.00056 0.00080 0.00087 0.00061 0.00068 0.00027 0.00034 0.00424 0.00437 0.00437 0.00437 0.00450 0.00450 0.00422 0.00434 0.00434 0.00319 0.00327 0.00324 0.00312 0.00321 0.00317 0.00324 0.00332 0.00329 -0.00052 -0.00024 -0.00040 -0.00011 0.00027 0.00041 -0.00009 0.00005 2.77213 2.82842 2.77424 2.81020 2.78243 2.79054 2.35662 2.77792 2.65322 2.66398 2.53389 2.66259 2.58289 2.58619 2.60177 2.57918 2.58209 1.92375 1.92378 2.95435 2.93569 2.07724 2.94526 2.07586 2.08148 2.90377 2.09490 2.90257 2.88278 2.08432 2.08629 2.08607 2.08451 2.08499 2.08131 2.12015 2.68072 2.05657 2.69472 2.06754 1.91077 1.89959 1.88166 2.24401 2.18548 1.85093 1.81375 1.95315 2.06708 2.09225 2.07782 2.11255 1.84616 1.93824 1.88762 1.84285 1.98267 1.96334 1.83966 1.98336 1.87668 1.82992 1.96841 1.96371 1.96646 1.84876 1.85238 1.97731 1.87990 1.93575 1.86571 1.98007 1.86542 1.98736 1.89961 1.86106 1.82270 1.92451 1.88784 1.94456 1.88438 1.99128 1.93847 1.91625 1.91421 1.90586 1.89356 1.89482 1.91996 1.92089 1.91718 1.89852 1.90387 1.90314 2.18952 2.12886 1.96283 2.24675 1.83630 2.20010 1.98038 2.12041 2.18239 1.94327 2.30370 2.03606 2.07532 2.07428 2.13358 2.23563 2.02836 2.01919 -0.15415 1.83686 -2.28405 0.36472 -1.72614 2.36860 0.35206 -1.64198 2.45596 -0.44432 1.63299 -2.45065 1.63460 -0.53641 -2.59526 0.48899 -1.71624 2.52081 -1.46686 0.63167 2.77931 1.58363 -2.60103 -0.45339 -0.05447 3.07891 -3.11865 0.01473 -3.08381 0.05444 -0.01629 3.12195 0.01010 -3.12800 -0.00008 3.12189 3.13946 0.00768 -0.00606 3.13840 -3.12964 0.00961 -0.00242 3.13632 3.12138 -0.01778 0.01552 -3.12364 -0.11926 1.97895 -2.16187 -2.17524 -0.07703 2.06533 1.94847 -2.23651 -0.09415 -1.62447 2.49448 0.37797 0.36862 -1.79562 2.37106 2.54025 0.37602 -1.74049 1.75955 -2.32277 -0.24944 -0.24029 1.96057 -2.24928 -2.38569 -0.18482 1.88851 -0.20290 3.00534 -2.34221 0.86603 1.84577 -1.22917 0.96726 3.07688 -1.12566 -1.04827 1.06136 -3.14119 3.09566 -1.07790 1.00274 1.10027 -3.09127 -0.99565 3.06321 -1.12832 0.96729 -1.04817 1.04348 3.13909 -0.00951 -3.13479 3.12415 -0.00113 -3.12910 0.01006 -0.00796 3.13121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000036 0.007909 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.246289e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 18 19 20 22 10 14 11 14 12 13 17 12 18 19 19 20 18 22 21 22 21 36 37 11 12 23 13 24 25 17 26 15 16 27 28 29 30 31 32 33 20 34 21 35 1.4672 1.4967 1.468 1.4872 1.4721 1.4766 1.2471 1.4701 1.4039 1.4099 1.3409 1.409 1.3668 1.3685 1.3768 1.3649 1.3664 1.018 1.018 1.5634 1.5535 1.0992 1.5587 1.0985 1.1015 1.5366 1.1086 1.536 1.5255 1.103 1.104 1.1039 1.1031 1.1034 1.1014 1.122 1.4186 1.0883 1.426 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 12 12 12 18 19 18 21 21 21 36 1 1 1 11 11 12 2 2 2 10 10 13 3 3 3 5 5 10 3 3 3 11 11 17 1 1 1 2 2 15 14 14 14 27 27 28 14 14 14 30 30 31 4 4 13 5 5 7 5 5 6 6 6 18 8 8 9 7 7 8 1 2 3 5 5 5 6 7 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 14 13 18 19 19 20 22 22 36 37 37 11 12 23 12 23 23 10 13 24 13 24 24 5 10 25 10 25 25 11 17 26 17 26 26 2 15 16 15 16 16 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 7 20 20 6 34 34 18 21 21 9 20 20 8 35 35 109.4733 108.8242 107.8448 128.5887 125.2009 106.0539 103.9332 111.9203 118.4289 119.8688 119.0584 121.0424 105.7675 111.0167 108.1611 105.6011 113.6109 112.5006 105.4063 113.6718 107.5083 104.8375 112.8036 112.4853 112.6607 105.9283 106.1732 113.2786 107.717 110.8871 106.8995 113.4718 106.8963 113.8279 108.8448 106.628 104.438 110.2695 108.1659 111.4142 107.9626 114.0891 111.0715 109.7802 109.688 109.1962 108.4898 108.5656 110.0043 110.0637 109.8444 108.7715 109.0876 109.0423 125.4739 121.9698 112.4436 128.735 105.2221 126.041 113.4539 121.4812 125.0646 111.3291 131.998 116.6647 118.9107 118.8512 122.2379 128.0907 116.2276 115.6816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 14 14 14 10 10 10 14 14 14 11 11 11 13 13 13 12 12 12 18 18 18 19 19 19 12 12 19 19 12 12 18 18 20 20 19 19 22 22 18 18 22 22 21 21 36 36 37 37 1 1 1 12 12 12 23 23 23 1 1 1 11 11 11 23 23 23 2 2 2 10 10 10 24 24 24 3 3 11 11 26 26 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 5 5 7 7 6 6 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 10 10 10 14 14 14 11 11 11 14 14 14 12 12 12 13 13 13 12 12 12 12 12 12 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 11 12 23 2 15 16 10 13 24 1 15 16 5 10 25 11 17 26 3 10 25 3 10 25 7 20 7 20 6 34 6 34 5 34 18 21 5 20 8 35 9 20 7 35 8 20 8 20 2 13 24 2 13 24 2 13 24 3 5 25 3 5 25 3 5 25 3 17 26 3 17 26 3 17 26 4 33 4 33 4 33 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 21 6 21 8 9 8 -8.7709 105.299 -130.8186 20.8878 -98.913 135.6995 20.2584 -93.9985 140.8208 -25.5107 93.5172 -140.4654 93.6975 -30.671 -148.6281 27.9434 -98.3725 144.3731 -84.1129 36.1102 159.1273 90.6911 -149.0859 -26.0687 -3.1234 176.3983 -178.7069 0.8148 -176.6886 3.1173 -0.9129 178.893 0.5767 -179.221 -0.0222 178.8735 179.8477 0.4184 -0.3182 179.8049 -179.3063 0.5515 -0.1587 179.7187 178.8559 -0.9968 0.8413 -179.0115 -6.9242 113.3294 -123.9488 -124.6837 -4.4301 118.2918 111.5583 -128.1881 -5.4663 -93.0834 142.9338 21.6846 21.0909 -102.8919 135.8589 145.5467 21.5639 -99.6853 100.8878 -133.0093 -14.241 -13.7075 112.3954 -128.8363 -136.6352 -10.5323 108.236 -11.6715 172.1434 -134.2339 49.5811 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1701999999998 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.29377 0.36818 1.13233 0.85937 0.94394 0.89917 1.16980 1.14365 1.12441 0.32038 0.32570 0.32166 1.13250 0.85915 0.98122 0.84526 1.00208 1.15500 1.23230 0.26192 0.31617 0.35095 1.15925 0.83091 0.82744 0.73278 0.97545 0.98776 1.10730 0.10741 0.13761 0.37982 1.15979 0.83029 0.88572 0.76837 0.97782 1.04939 0.88675 0.02873 0.22922 0.26102 1.15971 0.83037 0.88089 0.73977 1.05718 0.98746 0.89616 0.12585 0.11379 0.26091 1.15972 0.83040 0.88345 0.73147 1.10014 0.92210 0.91301 0.22732 0.00204 0.29708 1.15904 0.83135 0.82159 0.73042 0.98056 1.01620 1.16822 0.19860 0.22063 0.48024 1.17441 0.81392 0.74820 0.57437 0.89523 0.79539 0.88142 0.10356 0.08580 0.09246 1.17440 0.81396 0.74607 0.56919 0.75456 0.85491 0.96405 0.03687 0.05211 0.22654 1.17451 0.81394 0.75690 0.57183 0.74087 0.81063 0.96719 0.00948 0.06799 0.16501 1.17442 0.81390 0.75241 0.55950 0.90599 0.90408 0.76670 0.15051 0.02614 0.04580 1.17466 0.81381 0.78195 0.36780 0.75662 0.81755 0.86302 -0.02232 0.01322 0.03328 1.17417 0.81427 0.72709 0.69275 0.93096 0.93516 0.88176 0.20930 0.22885 0.13971 1.17418 0.81425 0.72766 0.69755 0.92615 0.89243 0.92614 0.20208 0.16540 0.21958 1.17459 0.81389 0.80197 0.45928 0.74811 0.84535 0.91359 0.09989 0.10211 0.13613 1.17429 0.81410 0.76463 0.28072 0.85682 0.89357 0.83386 0.03944 0.04008 0.17698 1.17450 0.81408 0.78610 0.46323 0.89565 0.83052 0.81137 0.08985 0.11571 0.19604 1.17422 0.81402 0.75180 0.38439 0.91657 0.84822 0.87075 -0.00301 0.12108 0.21378 1.17442 0.81408 0.77699 0.25751 0.88834 0.86569 0.79088 0.11037 -0.00134 0.16808 1.17447 0.81425 0.78112 0.47613 0.83750 0.93336 0.78170 0.20684 0.15732 0.20461 0.50305 0.17660 0.51358 0.22721 0.50600 0.20195 0.50051 0.22137 0.51098 0.22043 0.50986 0.26042 0.50918 0.25639 0.50597 0.25021 0.51242 0.26465 0.50720 0.24591 0.51656 0.29277 0.49962 0.18109 0.51120 0.24936 0.49175 0.16595 0.49198 0.17691 -2.8978 -0.3542 0.8713 3.0466 -108.8341 -136.8680 -125.8692 -6.8117 -0.2421 -4.6153 15.0230 -13.0109 -2.0121 -6.8117 -0.2421 -4.6153 100.8952 4.7335 -28.1162 -13.3971 -58.0104 -27.4371 -1.4853 -10.1589 -0.4281 5.1943 -5575.4130 -2224.2315 -546.9612 -69.3652 116.7035 369.5486 -92.0630 33.9320 -124.4113 -1321.1241 -1251.5452 -424.5772 -73.6201 4.4038 132.0591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.1701999999998 AuxInfo=1/0/N:15,16,17,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2,19.1/rA:37OOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s5s10;s3s11;s1s2;s14;s14;s4s13;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358307 0.000000 3.202639 3.341274 0.000000 5.549721 4.895641 2.878392 0.000000 3.705479 4.671119 2.448654 3.460487 0.000000 5.892033 6.949686 4.447008 4.521064 2.300110 0.000000 4.489427 4.558551 3.750586 3.263413 2.498086 3.650597 0.000000 6.825306 6.996222 5.849256 4.550165 4.108667 3.778350 2.457732 0.000000 8.059923 8.667194 6.761900 5.624298 4.687020 3.099574 4.233410 2.362541 0.000000 1.467238 2.412189 2.415671 4.289189 2.525799 4.773055 3.053600 5.421787 6.733045 0.000000 2.417396 1.467959 2.438907 3.665611 3.395051 5.612088 3.152820 5.595030 7.222849 1.563437 0.000000 2.490169 3.503430 1.472087 3.653891 1.470130 3.700860 3.177734 5.279676 6.128209 1.553465 2.482732 0.000000 3.394835 2.534140 1.476649 2.477937 3.204247 5.250564 3.419348 5.654429 7.019703 2.474277 1.558719 2.383230 0.000000 1.496672 1.487165 3.496436 5.745717 4.755417 7.035500 5.268470 7.711891 9.132093 2.420113 2.403203 3.397186 3.305026 0.000000 2.488415 2.497803 3.339356 5.856847 5.129595 7.330634 6.113405 8.526525 9.724755 3.308674 3.252352 3.661726 3.477198 1.536011 0.000000 2.447610 2.436817 5.015615 7.157909 6.056086 8.296840 6.344269 8.741782 10.271644 3.597631 3.613520 4.775330 4.729576 1.525492 2.568895 0.000000 4.729063 3.745365 2.519706 1.247058 3.508861 5.087570 3.029302 4.837842 6.280792 3.540328 2.593406 3.312931 1.536551 4.746953 5.002162 6.090204 0.000000 4.463156 5.040402 3.350928 3.271090 1.403858 2.334905 1.366849 2.727700 3.696696 3.077349 3.619439 2.589721 3.578203 5.447120 6.062977 6.652220 3.374388 0.000000 4.798027 5.991611 3.366434 4.201452 1.409875 1.340864 3.588629 4.517503 4.344180 3.817827 4.767902 2.557074 4.389289 5.917768 6.093627 7.214847 4.576024 2.247947 0.000000 5.710265 6.447592 4.416831 3.979199 2.242552 1.409010 2.482418 2.413262 2.445251 4.402894 5.027160 3.686141 4.829361 6.783061 7.306305 7.989853 4.435255 1.418601 2.166349 0.000000 6.809034 7.319145 5.603870 4.574680 3.578028 2.589897 2.867738 1.376810 1.366389 5.444408 5.877801 4.956976 5.756599 7.830913 8.480939 8.962591 5.074908 2.421062 3.576209 1.425998 0.000000 5.787927 5.736047 5.031684 3.926522 3.631514 4.103362 1.368499 1.364923 3.600500 4.383384 4.379916 4.511750 4.613165 6.549899 7.450036 7.535090 3.892935 2.266643 4.446859 2.715165 2.355401 0.000000 2.089630 3.129636 3.325894 4.732666 2.613974 4.600761 2.639656 4.847254 6.234880 1.099246 2.242622 2.220046 3.306823 3.215494 4.304578 4.091931 4.057295 2.798371 3.866383 4.061182 4.953352 3.834467 0.000000 3.212203 2.081304 3.303088 3.738929 3.787900 5.818275 2.733288 5.064648 6.953791 2.232099 1.098491 3.239423 2.223952 3.248946 4.270584 4.189549 2.637893 3.592755 5.192123 4.984797 5.589527 3.750446 2.431369 0.000000 2.535383 4.064513 2.069698 4.575659 2.088100 3.965511 4.171890 6.133276 6.708454 2.201519 3.339433 1.101498 3.257804 3.547014 3.560340 4.840601 4.314931 3.412355 2.666588 4.284993 5.647533 5.473623 2.836213 4.198555 0.000000 3.847757 2.540633 2.088299 3.064051 4.228079 6.248276 4.485943 6.687619 8.059471 3.277599 2.185141 3.250735 1.108580 3.327108 3.175962 4.688625 2.136542 4.678821 5.329437 5.898011 6.817061 5.627272 4.208521 2.873766 3.932067 0.000000 2.718066 2.773616 2.424921 5.019714 4.455587 6.575699 5.655959 7.990222 9.045108 3.110542 3.055160 3.022242 2.820495 2.189545 1.102974 3.520069 4.313396 5.461954 5.332824 6.631047 7.845440 7.000087 4.194487 4.139551 2.948198 2.550274 0.000000 3.443316 2.756293 4.031956 6.259280 6.039649 8.252425 6.811923 9.240225 10.549483 4.182056 3.770284 4.592358 3.900638 2.173919 1.104015 2.841301 5.338189 6.886304 7.041387 8.163736 9.283602 8.106163 5.170296 4.691379 4.591512 3.304349 1.798935 0.000000 2.773764 3.447008 4.009177 6.721077 5.562283 7.660009 6.818943 9.188237 10.230803 3.866864 4.155961 4.113277 4.420000 2.172641 1.103886 2.802740 5.953894 6.626844 6.367835 7.789274 9.035214 8.175113 4.779758 5.178761 3.717850 4.202456 1.790915 1.792613 0.000000 2.714061 3.402231 5.490463 7.882453 6.410542 8.570491 7.001895 9.359756 10.725295 4.096089 4.435432 5.120412 5.465221 2.166833 2.827998 1.103066 6.894710 7.147908 7.433352 8.410950 9.462442 8.224804 4.555567 5.096020 4.950701 5.452988 3.819155 3.216466 2.611954 0.000000 3.414776 2.722221 5.553852 7.551099 6.881676 9.161370 7.051338 9.471758 11.093036 4.435022 4.118929 5.558589 5.102368 2.167806 2.824028 1.103354 6.425311 7.446120 8.071149 8.818362 9.761668 8.214471 5.004292 4.644339 5.675267 4.835850 3.840878 2.649685 3.149895 1.793722 0.000000 2.664343 2.638864 5.424765 7.309734 6.113448 8.297044 6.053812 8.360236 10.010760 3.606940 3.647896 5.001349 5.005632 2.163533 3.510998 1.101381 6.213882 6.512212 7.332278 7.848817 8.696780 7.133533 3.816478 3.960473 5.194715 5.126629 4.338539 3.832764 3.808207 1.795653 1.795382 0.000000 5.186189 3.790594 3.494416 2.072621 4.380839 5.939727 3.289379 4.989062 6.729279 4.043239 2.814797 4.176354 2.221774 5.039817 5.472584 6.215486 1.122012 4.008954 5.530770 5.095209 5.505435 3.922117 4.435286 2.483409 5.216197 2.583504 4.951465 5.668855 6.497611 7.134063 6.441147 6.220775 0.000000 4.951141 6.336388 3.541032 4.832073 2.185084 2.158447 4.584830 5.601115 5.257283 4.235908 5.267487 2.839398 4.805990 6.045951 5.996860 7.341744 5.200559 3.284067 1.088271 3.227130 4.612855 5.516882 4.445863 5.860757 2.533239 5.614305 5.204719 6.966722 6.115823 7.429639 8.193531 7.589161 6.228360 0.000000 6.195329 5.826949 5.665489 4.421895 4.559335 5.196686 2.096006 2.086724 4.447748 4.856134 4.602602 5.243135 4.989844 6.800071 7.810197 7.654026 4.206383 3.261992 5.488435 3.808911 3.323936 1.094098 4.286168 3.759205 6.250997 5.908163 7.458129 8.367942 8.601814 8.431115 8.248334 7.154078 3.933998 6.543191 0.000000 8.300272 9.087785 6.899302 5.968539 4.784831 2.808752 4.841674 3.287218 1.018007 7.038776 7.652744 6.253064 7.353940 9.426921 9.904317 10.609707 6.712499 4.050151 4.142662 2.653887 2.070949 4.421647 6.608600 7.514404 6.692776 8.378295 9.174424 10.769671 10.331815 10.985043 11.460939 10.422523 7.290734 4.911102 5.347172 0.000000 8.844223 9.321491 7.598147 6.225044 5.588648 4.114322 4.790315 2.546103 1.018013 7.492153 7.881443 6.999949 7.723522 9.879711 10.540938 10.975760 6.867837 4.483568 5.340890 3.356397 2.062666 3.903109 6.937513 7.497020 7.637690 8.750793 9.886318 11.332544 11.090226 11.475905 11.774453 10.649385 7.187274 6.270538 4.558782 1.772433 0.000000 0.6452538 0.1783081 0.1735447 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= 242 242 242 243 244 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11652 LenP2D= 37729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.47D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1077.33148816082 -1077.43474666243 -0.103258501602 -1077.56309062186 -0.128343959439 -1076.89100777418 0.672082847689 -1077.58218532762 -0.691177553446 -1077.65074779787 -0.068562470253 -1077.65187457617 -0.001126778299 -1077.65200939195 -0.000134815774 -1077.65201705339 -0.000007661444 -1077.65201439578 0.000002657607 -1077.65201293921 0.000001456575 -1077.65201544771 -0.000002508499 -1077.65201555405 -0.000000106347 -1077.65201565222 -0.000000098167 -1077.65201566078 -0.000000008555 -1077.65201566129 -0.000000000518 -1077.65201566132 -0.000000000022 -1077.65201566134 -0.000000000020 -1077.65201566 18 1.073532436520e+03 -6.295023220703e+03 2.255390434025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14009046e+00 -1.39362288e-01 3.42799194e-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 8 8 8 8 7 7 7 7 7 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 0.001793357 0.022737068 -0.004579446 -0.021886824 0.001393740 0.014322226 -0.005637223 -0.003137680 -0.016890070 0.043078705 -0.046044192 -0.027179949 0.010458490 -0.007686807 0.001172215 0.009809380 -0.005117796 0.000599658 -0.011892209 -0.001670510 -0.003364749 0.000985468 -0.002037227 -0.000756887 -0.005600750 -0.000158197 -0.001628898 0.018284600 0.002008536 0.000883774 -0.000340842 -0.009953769 0.004992203 0.013623141 -0.002141808 -0.006275348 -0.002997723 -0.008177527 -0.000472847 -0.004353467 0.004196056 0.001465066 -0.005560968 -0.002485052 -0.013096667 -0.007192473 0.013007105 0.003900017 -0.040929169 0.037419701 0.020263932 0.015865321 0.001101100 0.003217609 -0.007806952 0.017283044 -0.000445703 -0.012719663 0.004334708 -0.001534542 -0.000969262 0.005524406 0.002510700 0.004902846 -0.001884677 0.000443635 -0.000415955 -0.010320999 -0.005302844 0.005714169 -0.002832858 -0.003591287 0.003756762 0.001442763 0.011745381 0.003495008 -0.000244428 0.012402420 0.002483868 -0.001457637 0.000723234 -0.004860360 0.000163188 0.002508216 -0.000099570 0.004620622 -0.000831754 0.000452270 0.000059757 -0.003780373 -0.005028341 -0.000794926 -0.002053350 0.002259436 -0.002822856 0.000345888 -0.004740710 -0.002164248 0.011213718 0.004197368 0.002599650 0.000720133 -0.001408118 -0.005996731 -0.002268969 -0.003062655 -0.007802031 -0.003128604 0.006343043 0.007040511 0.003752262 0.046044192 0.010986785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.67466443335 -1077.67474408808 -0.000079654727 -1077.67474138956 0.000002698513 -1077.67484022448 -0.000098834914 -1077.67484107333 -0.000000848846 -1077.67484074084 0.000000332484 -1077.67484146400 -0.000000723155 -1077.67484148158 -0.000000017585 -1077.67484148340 -0.000000001823 -1077.67484148362 -0.000000000213 -1077.67484148365 -0.000000000037 -1077.67484148361 0.000000000043 -1077.67484148 12 1.072941397810e+03 -6.336365219075e+03 2.276547016554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.796291 -18.784665 -18.784402 -18.777419 -14.078142 -14.032148 -14.014878 -14.014748 -14.004524 -10.017979 -10.017445 -10.003422 -9.999625 -9.986629 -9.981824 -9.980532 -9.980320 -9.976670 -9.971013 -9.945902 -9.894377 -9.893926 -1.005535 -0.983153 -0.968945 -0.955889 -0.915125 -0.911695 -0.870887 -0.835476 -0.801909 -0.752791 -0.718683 -0.707480 -0.686463 -0.638679 -0.631821 -0.612845 -0.600339 -0.573827 -0.560364 -0.539401 -0.535999 -0.525064 -0.506826 -0.481439 -0.470544 -0.463697 -0.457266 -0.441605 -0.439319 -0.426092 -0.422499 -0.416300 -0.412941 -0.409114 -0.393438 -0.391247 -0.377570 -0.374277 -0.364685 -0.356083 -0.347924 -0.347119 -0.339287 -0.327534 -0.324578 -0.314832 -0.307601 -0.291499 -0.276298 -0.268467 -0.257819 -0.249270 -0.241261 -0.239041 -0.225395 -0.212909 -0.209553 -0.206752 -0.087136 -0.070383 -0.048439 -0.021038 0.014984 0.037267 0.047324 0.056507 0.077046 0.083305 0.086365 0.092042 0.095389 0.098981 0.103531 0.106773 0.112728 0.115840 0.119377 0.121251 0.131353 0.136460 0.138734 0.145928 0.147951 0.163184 0.166271 0.171928 0.186447 0.191029 0.191837 0.196536 0.199359 0.207765 0.213692 0.220319 0.224822 0.240874 0.245864 0.248759 0.251090 0.254056 0.268390 0.273271 0.275780 0.280681 0.285202 0.292408 0.299963 0.308217 0.311898 0.320223 0.323054 0.327881 0.334221 0.346286 0.351746 0.355841 0.357912 0.366604 0.372885 0.376443 0.381883 0.392104 0.398106 0.403250 0.405005 0.411039 0.419870 0.425735 0.437727 0.446670 0.448542 0.461590 0.486351 0.496669 0.503181 0.508273 0.510287 0.533882 0.539332 0.556407 0.560605 0.575570 0.593662 0.606788 0.620143 0.623942 0.641927 0.645090 0.650452 0.679734 0.694697 0.718174 0.727883 0.742569 0.768459 0.785643 0.798336 0.807012 0.815841 0.829329 0.830095 0.837327 0.841500 0.864053 0.885774 0.893265 0.915991 0.925035 0.938198 0.945198 0.953159 0.968478 0.976762 0.997277 1.012398 1.020050 1.043122 1.048152 1.061581 1.083121 1.088004 1.094688 1.101663 1.123601 1.137361 1.143607 1.167051 1.168527 1.179343 1.187030 1.210521 1.221137 1.222483 1.283169 1.304977 1.322996 1.353917 1.428004 1.463972 1.482575 1.531471 1.601858 1.687004 1.693338 1.804311 1.848511 22.341431 22.391642 22.441864 22.449554 22.479610 22.496499 22.559790 22.581275 22.589554 22.628865 22.631080 22.638298 22.713778 31.442120 31.491035 31.525417 31.537905 31.574235 41.499177 41.514976 41.563584 41.577382 29.116979 29.116504 29.116463 29.117010 22.043751 22.045780 22.047086 22.045452 22.046247 15.958907 15.962389 15.956359 15.955256 15.952813 15.957373 15.955139 15.957770 15.956217 15.956404 15.950783 15.954821 15.955001 2.168615 2.292236 2.454285 2.211561 2.705719 1.902378 1.958918 2.087818 2.128684 1.636198 1.813436 1.786059 1.764379 1.376121 1.666326 1.765043 1.745464 1.770183 1.616860 1.645995 1.638242 1.434181 1.539373 1.590085 1.568992 1.428470 1.505823 1.511317 1.528214 1.308962 1.592441 1.459940 1.495811 1.550608 1.311149 1.400080 2.051360 1.535244 1.347726 1.203174 1.364700 1.483668 1.539880 1.275407 1.584032 2.187033 1.854696 2.411339 1.998945 1.897175 1.940754 1.860962 1.977421 2.287912 2.229046 1.976146 2.238529 1.741077 2.024803 1.796484 1.914268 1.999769 2.143599 2.097547 2.043500 1.452850 1.875309 1.497905 1.941015 2.032812 1.631180 1.430940 1.375224 1.438676 1.688395 2.197629 1.502966 1.559993 1.435777 1.883664 1.695008 1.646609 1.594224 1.340685 1.757530 1.475003 1.403246 1.546921 1.468429 1.896711 1.546189 1.895503 1.492949 1.619629 1.742502 1.696852 1.740964 1.537975 1.743952 1.804870 1.835802 2.127350 1.451573 1.814085 1.663562 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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 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 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N N N 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 -0.280317 -0.275109 -0.216622 -0.165084 -0.165407 -0.080983 -0.084226 -0.060265 -0.607196 -0.156106 -0.163007 -0.124625 -0.092412 0.328402 -0.688832 -0.693604 -0.063734 0.202012 -0.193050 -0.099592 0.174458 -0.358415 0.288426 0.285194 0.261785 0.266943 0.268475 0.221535 0.221263 0.220959 0.220563 0.242869 0.169080 0.269505 0.243833 0.347515 0.335768 0.00000 -3.32700437e-01 6.56286658e-01 -3.10280359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8456 1.6681 -0.7887 2.0297 -105.9329 -138.0714 -125.2131 -3.5650 -1.8131 -0.2144 17.1395 -14.9989 -2.1406 -3.5650 -1.8131 -0.2144 113.9810 6.0438 -46.9375 2.7992 -36.6929 -35.9319 -6.9143 -11.2718 -12.7097 11.6222 -4813.7272 -1549.1472 -1143.9411 409.8993 -62.4936 765.7052 57.0477 0.9318 22.3029 -1166.6415 -1324.5818 -468.4200 -23.0681 -29.6083 292.5033 0 -1077.6748415 4.641E-9 6.966E-5 12.7428239,-11.1513118,-1.5915121,-2.6505045,-1.3480277,-0.1593988 C01 [X(C13H15N5O4)] -0.3327004 0.6562867 -0.3102804 @ 0.000164980 -0.000020880 0.000119593 -0.000062552 -0.000013792 -0.000103997 -0.000062180 -0.000175401 0.000009058 0.000013455 0.000022322 -0.000045520 -0.000087748 0.000016355 -0.000275001 0.000044702 -0.000023103 -0.000020116 -0.000141267 -0.000009186 0.000007637 -0.000052861 -0.000013401 -0.000012832 -0.000007262 0.000028973 -0.000027161 -0.000159240 0.000066735 -0.000030881 0.000055750 -0.000062566 -0.000055435 0.000145221 0.000115509 0.000182612 0.000096834 0.000121960 0.000016718 -0.000063089 0.000009407 0.000054730 -0.000029067 -0.000040136 0.000004671 -0.000024273 -0.000011632 0.000013556 -0.000054199 -0.000010762 0.000017534 0.000120073 -0.000045181 0.000268855 0.000043766 0.000033416 0.000162868 -0.000115072 0.000019140 -0.000095638 0.000006471 -0.000008285 0.000001409 0.000123491 0.000007580 -0.000090711 0.000015634 0.000005917 -0.000024053 0.000039783 0.000051529 -0.000038659 -0.000016596 -0.000062892 0.000000369 -0.000036554 0.000034288 -0.000001182 0.000004190 -0.000009641 0.000016371 -0.000011196 0.000010810 -0.000019415 0.000029402 0.000017277 -0.000003230 0.000005472 0.000000689 -0.000001677 0.000019883 0.000001684 0.000006999 -0.000005585 0.000011136 -0.000009955 0.000012425 -0.000027498 -0.000035489 0.000016221 -0.000016930 -0.000005079 -0.000036588 -0.000003242 -0.000007859 0.000011755 -0.000008551 0.000001518 -0.000004183 -0.000011647 0.000019389 290.1701999999998 AuxInfo=1/0/N:15,16,17,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2,19.1/rA:37OOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s5s10;s3s11;s1s2;s14;s14;s4s13;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000290131 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1701999999998 0 1 AuxInfo=1/0/N:15,16,17,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2,19.1/rA:37OOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s5s10;s3s11;s1s2;s14;s14;s4s13;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25560.inp" -scrdir="/scratch/" chk=000290131-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 000290131 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 16 16 16 16 14 14 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000083 0.055783 0.012606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.440526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.2019717036 250 588 250 80 80 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 37 37 37 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 0 290.1701999999998 AuxInfo=1/0/N:15,16,17,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2,19.1/rA:37OOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s5s10;s3s11;s1s2;s14;s14;s4s13;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358307 0.000000 3.202639 3.341275 0.000000 5.549721 4.895642 2.878393 0.000000 3.705480 4.671119 2.448654 3.460487 0.000000 5.892034 6.949687 4.447007 4.521064 2.300110 0.000000 4.489427 4.558552 3.750586 3.263413 2.498086 3.650596 0.000000 6.825305 6.996221 5.849255 4.550165 4.108667 3.778350 2.457731 0.000000 8.059923 8.667194 6.761900 5.624298 4.687020 3.099574 4.233409 2.362542 0.000000 1.467238 2.412189 2.415671 4.289189 2.525799 4.773055 3.053599 5.421787 6.733045 0.000000 2.417396 1.467958 2.438908 3.665611 3.395051 5.612088 3.152820 5.595030 7.222849 1.563437 0.000000 2.490170 3.503430 1.472087 3.653892 1.470130 3.700860 3.177734 5.279676 6.128208 1.553465 2.482732 0.000000 3.394835 2.534140 1.476650 2.477938 3.204247 5.250564 3.419348 5.654428 7.019703 2.474276 1.558719 2.383230 0.000000 1.496672 1.487165 3.496437 5.745718 4.755417 7.035501 5.268470 7.711891 9.132094 2.420114 2.403203 3.397187 3.305026 0.000000 2.488415 2.497803 3.339356 5.856847 5.129595 7.330633 6.113404 8.526524 9.724754 3.308673 3.252351 3.661726 3.477197 1.536011 0.000000 2.447610 2.436817 5.015616 7.157909 6.056086 8.296840 6.344269 8.741782 10.271644 3.597631 3.613520 4.775330 4.729576 1.525492 2.568895 0.000000 4.729062 3.745365 2.519706 1.247058 3.508860 5.087569 3.029302 4.837842 6.280791 3.540327 2.593406 3.312931 1.536551 4.746954 5.002162 6.090204 0.000000 4.463156 5.040401 3.350927 3.271090 1.403858 2.334906 1.366848 2.727700 3.696697 3.077349 3.619439 2.589720 3.578202 5.447120 6.062976 6.652220 3.374387 0.000000 4.798027 5.991610 3.366433 4.201452 1.409875 1.340864 3.588628 4.517503 4.344181 3.817826 4.767902 2.557073 4.389288 5.917768 6.093626 7.214846 4.576023 2.247947 0.000000 5.710266 6.447593 4.416831 3.979200 2.242552 1.409010 2.482418 2.413262 2.445250 4.402895 5.027160 3.686141 4.829361 6.783062 7.306305 7.989854 4.435254 1.418602 2.166350 0.000000 6.809034 7.319145 5.603869 4.574679 3.578028 2.589897 2.867738 1.376811 1.366389 5.444408 5.877801 4.956975 5.756598 7.830913 8.480938 8.962591 5.074907 2.421063 3.576209 1.425997 0.000000 5.787927 5.736047 5.031684 3.926522 3.631514 4.103362 1.368499 1.364923 3.600499 4.383384 4.379916 4.511750 4.613165 6.549899 7.450036 7.535090 3.892935 2.266642 4.446858 2.715165 2.355401 0.000000 2.089630 3.129636 3.325894 4.732667 2.613975 4.600761 2.639656 4.847253 6.234880 1.099247 2.242622 2.220045 3.306823 3.215494 4.304578 4.091932 4.057294 2.798371 3.866383 4.061182 4.953352 3.834467 0.000000 3.212203 2.081305 3.303089 3.738929 3.787900 5.818275 2.733288 5.064647 6.953791 2.232099 1.098491 3.239423 2.223952 3.248947 4.270584 4.189550 2.637893 3.592754 5.192122 4.984797 5.589527 3.750446 2.431369 0.000000 2.535383 4.064513 2.069698 4.575660 2.088100 3.965512 4.171890 6.133276 6.708455 2.201519 3.339433 1.101497 3.257803 3.547014 3.560340 4.840601 4.314931 3.412355 2.666588 4.284993 5.647533 5.473623 2.836213 4.198556 0.000000 3.847757 2.540634 2.088299 3.064051 4.228080 6.248276 4.485943 6.687619 8.059471 3.277599 2.185141 3.250736 1.108580 3.327109 3.175962 4.688625 2.136542 4.678820 5.329437 5.898011 6.817061 5.627272 4.208521 2.873766 3.932067 0.000000 2.718066 2.773616 2.424921 5.019714 4.455587 6.575699 5.655958 7.990222 9.045107 3.110541 3.055159 3.022242 2.820495 2.189545 1.102974 3.520069 4.313396 5.461953 5.332823 6.631047 7.845439 7.000087 4.194487 4.139552 2.948198 2.550273 0.000000 3.443316 2.756293 4.031957 6.259281 6.039650 8.252425 6.811923 9.240226 10.549483 4.182056 3.770284 4.592358 3.900638 2.173919 1.104015 2.841300 5.338190 6.886304 7.041387 8.163736 9.283602 8.106164 5.170297 4.691380 4.591512 3.304350 1.798936 0.000000 2.773764 3.447009 4.009177 6.721078 5.562283 7.660010 6.818943 9.188237 10.230803 3.866864 4.155961 4.113277 4.420000 2.172641 1.103886 2.802741 5.953894 6.626844 6.367835 7.789274 9.035214 8.175113 4.779759 5.178762 3.717850 4.202456 1.790915 1.792613 0.000000 2.714061 3.402231 5.490464 7.882454 6.410543 8.570492 7.001895 9.359756 10.725296 4.096089 4.435432 5.120412 5.465221 2.166833 2.827998 1.103066 6.894710 7.147908 7.433352 8.410950 9.462442 8.224804 4.555567 5.096021 4.950701 5.452988 3.819155 3.216465 2.611954 0.000000 3.414775 2.722221 5.553852 7.551099 6.881676 9.161370 7.051337 9.471757 11.093036 4.435022 4.118928 5.558589 5.102367 2.167806 2.824028 1.103354 6.425310 7.446119 8.071149 8.818362 9.761668 8.214470 5.004292 4.644339 5.675266 4.835850 3.840878 2.649685 3.149895 1.793722 0.000000 2.664343 2.638864 5.424766 7.309735 6.113449 8.297045 6.053812 8.360236 10.010760 3.606941 3.647897 5.001350 5.005633 2.163534 3.510999 1.101382 6.213882 6.512212 7.332279 7.848818 8.696781 7.133533 3.816479 3.960473 5.194715 5.126629 4.338540 3.832764 3.808207 1.795653 1.795382 0.000000 5.186189 3.790593 3.494416 2.072621 4.380839 5.939727 3.289380 4.989062 6.729279 4.043238 2.814797 4.176355 2.221773 5.039817 5.472583 6.215485 1.122012 4.008954 5.530770 5.095210 5.505435 3.922118 4.435286 2.483409 5.216197 2.583504 4.951464 5.668855 6.497611 7.134063 6.441146 6.220775 0.000000 4.951141 6.336388 3.541031 4.832073 2.185083 2.158447 4.584829 5.601114 5.257283 4.235908 5.267487 2.839398 4.805990 6.045951 5.996860 7.341744 5.200558 3.284067 1.088271 3.227130 4.612854 5.516882 4.445863 5.860756 2.533239 5.614305 5.204719 6.966722 6.115823 7.429639 8.193531 7.589161 6.228360 0.000000 6.195330 5.826949 5.665490 4.421895 4.559335 5.196686 2.096007 2.086723 4.447748 4.856135 4.602602 5.243136 4.989844 6.800072 7.810197 7.654027 4.206383 3.261992 5.488435 3.808911 3.323936 1.094098 4.286168 3.759205 6.250998 5.908164 7.458129 8.367942 8.601814 8.431115 8.248333 7.154079 3.933999 6.543191 0.000000 8.300272 9.087785 6.899302 5.968539 4.784830 2.808752 4.841674 3.287219 1.018008 7.038776 7.652744 6.253064 7.353940 9.426922 9.904316 10.609707 6.712499 4.050151 4.142662 2.653887 2.070950 4.421647 6.608600 7.514404 6.692776 8.378295 9.174423 10.769671 10.331814 10.985043 11.460938 10.422524 7.290735 4.911102 5.347172 0.000000 8.844223 9.321490 7.598146 6.225043 5.588648 4.114321 4.790314 2.546104 1.018013 7.492152 7.881442 6.999948 7.723521 9.879711 10.540937 10.975760 6.867836 4.483568 5.340890 3.356397 2.062666 3.903108 6.937513 7.497020 7.637690 8.750792 9.886317 11.332544 11.090226 11.475905 11.774452 10.649385 7.187274 6.270537 4.558781 1.772433 0.000000 C13H15N5O4 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 0 290.1701999999998 AuxInfo=1/0/N:15,16,17,22,19,13,20,11,10,21,18,12,14,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.3,15.2,16.2,17.2,19.1/rA:37OOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s5s10;s3s11;s1s2;s14;s14;s4s13;s5s7;s5s6;s6s18;s8s9s20;s7s8;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s19;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6452538 0.1783081 0.1735447 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= 13203 NPrTT= 68403 LenC2= 11652 LenP2D= 37729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.47D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1077.35910039741 -1077.45604413143 -0.096943734011 -1077.56118957084 -0.105145439414 -1076.89904643631 0.662143134528 -1077.61356233541 -0.714515899100 -1077.67159261720 -0.058030281787 -1077.67429663127 -0.002704014066 -1077.67469013762 -0.000393506359 -1077.67473114315 -0.000041005530 -1077.67473441879 -0.000003275634 -1077.67487168481 -0.000137266024 -1077.67487174751 -0.000000062702 -1077.67487217466 -0.000000427141 -1077.67487236367 -0.000000189017 -1077.67487240819 -0.000000044515 -1077.67487241012 -0.000000001929 -1077.67487241031 -0.000000000190 -1077.67487241039 -0.000000000087 -1077.67487241 18 1.072941306892e+03 -6.336365053986e+03 2.276546902981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128559. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.54D+02 1.22D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.60D+02 3.16D+00. 111 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 9.02D-01 7.77D-02. 111 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 8.64D-04 1.75D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.94D-07 3.13D-05. 16 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.83D-11 2.44D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.78D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.812 4.212 165.909 3.730 18.365 128.210 446.774 -1.513 332.934 5.155 59.250 225.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3767S 2018-04-12T17:34:29.000+02:00 -18.79631 -18.78466 -18.78441 -18.77741 -14.07814 -14.03214 -14.01488 -14.01474 -14.00452 -10.01798 -10.01744 -10.00342 -9.99962 -9.98663 -9.98183 -9.98053 -9.98033 -9.97667 -9.97101 -9.94590 -9.89438 -9.89392 -1.00554 -0.98316 -0.96894 -0.95589 -0.91512 -0.91169 -0.87089 -0.83548 -0.80191 -0.75279 -0.71868 -0.70748 -0.68646 -0.63868 -0.63182 -0.61285 -0.60034 -0.57383 -0.56036 -0.53940 -0.53600 -0.52507 -0.50683 -0.48144 -0.47055 -0.46370 -0.45727 -0.44161 -0.43932 -0.42609 -0.42250 -0.41630 -0.41294 -0.40911 -0.39344 -0.39125 -0.37757 -0.37428 -0.36468 -0.35608 -0.34792 -0.34712 -0.33929 -0.32753 -0.32458 -0.31484 -0.30760 -0.29150 -0.27630 -0.26847 -0.25782 -0.24927 -0.24126 -0.23904 -0.22539 -0.21291 -0.20955 -0.20675 -0.08713 -0.07038 -0.04844 -0.02104 0.01499 0.03726 0.04731 0.05651 0.07705 0.08331 0.08636 0.09204 0.09539 0.09899 0.10353 0.10677 0.11272 0.11584 0.11938 0.12125 0.13136 0.13646 0.13872 0.14591 0.14794 0.16318 0.16626 0.17193 0.18645 0.19102 0.19184 0.19655 0.19937 0.20776 0.21370 0.22032 0.22483 0.24089 0.24590 0.24875 0.25110 0.25407 0.26840 0.27329 0.27580 0.28069 0.28520 0.29241 0.29995 0.30823 0.31187 0.32021 0.32306 0.32789 0.33421 0.34628 0.35176 0.35585 0.35792 0.36660 0.37290 0.37642 0.38187 0.39209 0.39811 0.40325 0.40500 0.41104 0.41985 0.42574 0.43771 0.44669 0.44852 0.46158 0.48632 0.49665 0.50319 0.50828 0.51027 0.53388 0.53934 0.55641 0.56060 0.57557 0.59366 0.60680 0.62015 0.62397 0.64194 0.64508 0.65046 0.67975 0.69471 0.71817 0.72790 0.74257 0.76846 0.78565 0.79834 0.80701 0.81584 0.82932 0.83009 0.83733 0.84151 0.86405 0.88577 0.89327 0.91599 0.92505 0.93821 0.94519 0.95316 0.96850 0.97675 0.99729 1.01239 1.02005 1.04312 1.04816 1.06159 1.08312 1.08800 1.09468 1.10166 1.12360 1.13736 1.14364 1.16705 1.16851 1.17935 1.18704 1.21053 1.22114 1.22248 1.28317 1.30499 1.32299 1.35389 1.42801 1.46397 1.48259 1.53146 1.60186 1.68702 1.69334 1.80429 1.84851 22.34143 22.39164 22.44186 22.44956 22.47961 22.49650 22.55978 22.58127 22.58955 22.62886 22.63107 22.63830 22.71378 31.44212 31.49104 31.52542 31.53790 31.57424 41.49917 41.51498 41.56358 41.57738 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 O O O O N N N N N 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 -0.280257 -0.275010 -0.216565 -0.165116 -0.165481 -0.080953 -0.084309 -0.060219 -0.607211 -0.156319 -0.163094 -0.124539 -0.092434 0.328328 -0.688709 -0.693711 -0.063682 0.202117 -0.193007 -0.099576 0.174390 -0.358343 0.288482 0.285188 0.261754 0.266943 0.268466 0.221525 0.221256 0.220979 0.220579 0.242892 0.169083 0.269467 0.243806 0.347507 0.335771 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 O O O O N N N N N C C C C C C C C C C C C C -0.280257 -0.275010 -0.216565 -0.165116 -0.165481 -0.080953 -0.084309 -0.060219 0.076067 0.132163 0.122095 0.137215 0.174509 0.328328 0.022537 -0.009261 0.105402 0.202117 0.076460 -0.099576 0.174390 -0.114537 0.00000 5.16007862e-01 3.95296772e-01 -4.63811532e-01 2.54811949e+02 4.21174116e+00 1.65909240e+02 3.72984982e+00 1.83654883e+01 1.28210345e+02 -4.8347 -0.0003 0.0007 0.0007 4.0602 13.0916 26.8266 42.6208 50.9533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7751 42.6083 50.9152 74.6693 91.0621 100.2116 113.4085 145.3140 167.6307 196.0881 206.5595 222.0512 238.6171 244.7865 265.8978 282.8466 293.8638 309.7130 350.3466 369.5484 389.7580 409.9082 483.3804 511.9321 527.5402 534.5599 550.4347 561.7640 594.3445 610.6091 625.1021 647.9950 665.0630 674.2948 700.8206 718.8151 726.7424 733.5100 754.8301 791.6438 793.2285 825.5169 839.3103 860.4845 877.7879 905.4841 920.8508 928.8531 937.2348 958.4982 960.8998 981.7551 986.3627 1001.1050 1019.8084 1025.1300 1053.6632 1054.7635 1137.5864 1154.7487 1172.7808 1178.4515 1202.5947 1209.0638 1221.5201 1242.5042 1252.7239 1260.3416 1270.8783 1290.0089 1299.0696 1311.1879 1324.3778 1331.8949 1348.1804 1375.1662 1380.2710 1382.3996 1392.8456 1394.3596 1436.8689 1452.0366 1456.8900 1465.1251 1471.4063 1484.6217 1543.8864 1580.5372 1635.4285 1655.6469 2860.2461 2993.3424 3003.3375 3007.1854 3086.9170 3095.3236 3095.8848 3101.5386 3109.4141 3109.9390 3121.5105 3163.8673 3231.3108 3538.2511 3692.8165 6.3273 5.2773 4.3623 4.8640 5.3628 6.1519 4.7698 5.0568 1.1024 4.4869 4.8724 4.3657 3.1827 1.1202 5.9020 4.7075 5.0486 4.0310 3.9733 3.6528 2.9327 5.6716 4.1918 8.9531 1.2831 4.0570 1.0596 4.0336 6.2009 4.9898 4.7759 4.5787 6.4474 5.9227 6.6711 5.7967 7.3285 3.8039 4.1706 4.1996 4.9491 1.9734 5.3792 8.5635 2.6188 4.8600 1.7005 1.4335 2.4103 2.4896 2.5376 2.4633 1.4167 4.0825 4.5827 4.1242 5.5296 2.3655 1.8751 4.8676 1.8237 1.4817 2.2314 2.1309 2.3843 1.5935 1.6602 3.3278 1.5715 1.6414 4.1108 1.5773 3.7922 1.2690 1.6615 1.3238 1.3386 1.3409 4.0840 1.2394 2.9253 1.0509 1.0493 3.7866 1.0710 1.0485 7.3343 1.8483 2.8183 9.2154 1.0850 1.0352 1.0832 1.0356 1.0874 1.0931 1.0943 1.1010 1.0991 1.0893 1.1009 1.0920 1.0987 1.0444 1.1056 0.0027 0.0056 0.0067 0.0160 0.0262 0.0364 0.0361 0.0629 0.0183 0.1016 0.1225 0.1268 0.1068 0.0395 0.2459 0.2219 0.2569 0.2278 0.2873 0.2939 0.2625 0.5615 0.5771 1.3824 0.2104 0.6830 0.1891 0.7500 1.2906 1.0961 1.0995 1.1328 1.6802 1.5866 1.9305 1.7647 2.2805 1.2058 1.4001 1.5506 1.8347 0.7923 2.2326 3.7358 1.1888 2.3477 0.8496 0.7287 1.2474 1.3476 1.3805 1.3989 0.8121 2.4106 2.8081 2.5535 3.6170 1.5505 1.4297 3.8242 1.4779 1.2123 1.9014 1.8353 2.0961 1.4494 1.5350 3.1145 1.4955 1.6094 4.0873 1.5977 3.9189 1.3264 1.7793 1.4749 1.5026 1.5098 4.6681 1.4198 3.5584 1.3054 1.3122 4.7890 1.3661 1.3617 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