Gaussian 09 GINC-KIMIK2024 CBGUSER 000147085 EM64L-G09RevD.01 20-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 337.09876099999985 0 1 AuxInfo=1/0/N:17,20,19,22,15,16,18,23,21,14,11,12,13,10,3,9,5,6,7,8,4,2,1/E:(18,19)/CRV:2.3,4.3,8.3,9.3,10.1,11.2,13.2,16.1,17.1,20.1,23.4/rA:35P4OOOO1OOO1O1NN2NN2N1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;;s12;s13;s3;s2s15;s15;s2s10s17;s4s16;s10;s5s10s11;s12s20;s9s11s22;s15;s16;s17;s17;s18;s19;s19;s3;s20;s12;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28709.inp" -scrdir="/scratch/" chk=000147085.chk nprocshared=4 mem=7GB #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 000147085 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 31 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 5 6 7 9 10 10 10 11 11 12 12 12 13 15 15 15 16 16 17 17 17 18 19 19 20 20 22 4 6 7 8 16 18 15 31 19 21 34 35 23 18 20 21 21 23 13 22 33 14 16 17 24 19 25 18 26 27 28 29 30 22 32 23 1.6185 1.6171 1.6171 1.5007 1.4409 1.437 1.4258 0.9725 1.4182 1.2472 0.9809 0.9809 1.229 1.4401 1.3989 1.4298 1.3091 1.3813 1.4365 1.3614 1.0136 1.0875 1.5213 1.5107 1.0937 1.523 1.0958 1.5209 1.0966 1.0946 1.0966 1.0931 1.0946 1.3374 1.0792 1.4989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 16 15 1 1 1 18 18 20 21 13 13 22 3 3 3 16 16 17 2 2 2 15 15 19 15 15 15 18 18 26 2 2 2 10 10 17 4 4 4 16 16 29 10 10 22 5 5 10 12 12 20 9 9 11 1 1 1 1 1 1 2 3 4 6 7 10 10 10 11 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 7 8 7 8 8 18 31 19 34 35 20 21 21 23 22 33 33 16 17 24 17 24 24 15 19 25 19 25 25 18 26 27 26 27 27 10 17 28 17 28 28 16 29 30 29 30 30 22 32 32 10 11 11 20 23 23 11 22 22 103.7357 102.8673 115.0025 103.2957 115.3137 114.986 109.2653 107.3954 118.4535 118.9318 118.9371 119.8784 125.3983 114.7233 122.0449 119.2385 122.2626 118.4988 108.6504 109.3948 108.0822 102.8689 114.3465 113.3134 106.2771 107.9066 106.8542 112.975 112.5859 109.8842 102.2629 109.7667 113.567 111.4418 111.6608 108.1118 111.1855 106.8376 104.4898 111.0406 112.6322 110.318 108.8504 108.0486 110.6089 112.3567 109.3164 107.6571 125.6632 114.3182 120.0184 111.1643 125.5358 123.2999 126.1401 117.452 116.4078 122.5643 119.5748 117.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 12 12 13 13 14 14 2 2 -1 -2 180.6571 estimate D2E/DX2|estimate D2E/DX2 180.1044 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 6 7 8 4 7 8 4 6 8 18 18 18 16 16 16 31 31 31 1 1 1 20 20 20 21 21 21 18 18 21 21 18 18 20 20 23 23 21 21 13 13 33 33 3 3 3 17 17 17 24 24 24 3 3 3 16 16 16 24 24 24 2 2 2 15 15 15 25 25 25 15 15 15 26 26 26 27 27 27 10 10 32 32 12 12 20 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 4 4 4 6 6 6 7 7 7 16 16 16 18 18 18 15 15 15 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 22 22 22 22 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 19 19 19 34 34 34 35 35 35 15 19 25 10 17 28 16 17 24 16 29 30 2 17 28 2 17 28 22 32 22 32 5 11 5 11 5 10 9 22 20 23 20 23 2 19 25 2 19 25 2 19 25 18 26 27 18 26 27 18 26 27 4 29 30 4 29 30 4 29 30 2 10 28 2 10 28 2 10 28 12 23 12 23 9 11 9 11 53.1575 -54.221 -179.9963 175.4327 -77.5101 48.7823 -173.8597 78.4273 -48.0737 -11.4129 110.0318 -131.8453 -132.4829 -11.1778 105.7527 -66.0027 -177.5968 58.6018 150.001 -87.7241 29.8806 31.5313 -87.281 148.424 -148.5282 92.6595 -31.6354 179.9676 -0.1764 0.0209 179.877 0.0394 -179.9574 179.9826 -0.0142 -179.9927 0.0036 179.9984 0.0021 -0.0886 179.9328 -179.9954 0.0259 -86.5969 155.2589 30.0565 29.2915 -88.8528 145.9448 152.5871 34.4429 -90.7595 80.5801 -161.0199 -39.8785 -34.7731 83.6269 -155.2316 -158.7546 -40.3546 80.7869 62.3362 -57.2946 -176.747 179.5247 59.8939 -59.5585 -53.8238 -173.4546 67.093 29.0471 150.444 -83.9581 -88.1585 33.2384 158.8363 150.8211 -87.782 37.8159 -179.9948 -0.0159 0.1567 -179.8645 -0.0121 179.9843 -179.9928 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11759 LenP2D= 36945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.34D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 77 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00144 0.00304 0.00570 0.00629 0.00657 0.01065 0.01298 0.01314 0.01417 0.01713 0.01835 0.02014 0.02084 0.02236 0.02564 0.03062 0.03635 0.03887 0.04406 0.04915 0.05135 0.05325 0.05630 0.05738 0.05823 0.06275 0.06567 0.06933 0.07072 0.07644 0.08111 0.08564 0.09252 0.09828 0.10745 0.11560 0.11962 0.12209 0.13179 0.13394 0.13608 0.14450 0.15305 0.15909 0.16170 0.17016 0.17549 0.19127 0.20099 0.21128 0.21338 0.22106 0.22970 0.23950 0.24251 0.24730 0.25709 0.25889 0.27203 0.28404 0.29746 0.30177 0.31214 0.32254 0.33972 0.34018 0.34188 0.34252 0.34307 0.34343 0.34520 0.35180 0.36125 0.36689 0.37079 0.38486 0.39355 0.41952 0.42086 0.45006 0.45743 0.47583 0.48930 0.49917 0.50506 0.51205 0.52805 0.53710 0.55154 0.57446 0.70547 0.74321 0.75734 0.84845 1.14371 1.48861 1.86712 11.72862 RFO step: Lambda=-2.89287144D-07. 1 2 3 0.00112489 0.00000179 0.00000000 0.00000155 0.00000019 0.00000019 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 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 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 3.25086 3.24448 3.24289 2.98198 2.80377 2.75393 2.76904 1.87251 2.80435 2.38002 1.89260 1.86876 2.60813 2.85014 2.58854 2.77145 2.63510 2.50263 2.37626 2.70252 4.10375 2.24754 2.93300 2.91324 2.09765 2.90268 2.08560 2.93488 2.08467 2.07588 2.08109 2.09055 2.08755 2.62901 2.07368 2.74177 1.86249 1.74015 1.97252 1.72686 2.03510 2.08686 1.91430 1.92416 2.15356 2.00601 2.02217 2.12268 2.02032 2.14007 2.10748 2.13868 2.69624 1.43841 1.95866 1.85268 1.93230 1.80301 1.95013 1.96161 1.82787 1.95662 1.83913 1.94952 1.97907 1.90827 1.81786 1.94286 1.93300 1.93525 1.94358 1.89144 1.89371 1.87515 1.90819 1.96925 1.85736 1.95902 1.85766 1.88995 1.91986 1.95752 1.92831 1.90950 2.07787 2.03542 2.16958 2.05908 2.19164 2.03247 2.21580 2.01454 2.05275 2.05795 2.07148 2.15375 3.28635 3.15614 1.38974 -0.39875 -2.63392 1.43086 -3.05419 -0.79218 3.00148 1.10259 -1.12484 -0.40325 1.71371 -2.49538 -2.05963 0.07444 2.20465 -1.08562 -3.04310 1.10655 2.56404 -1.61127 0.47468 0.21014 -1.86558 2.26178 -2.91599 1.29147 -0.86436 -3.14046 -0.02454 -0.01540 3.10052 -0.05358 3.08871 3.10365 -0.03726 -3.09065 0.05019 3.13292 -0.01266 0.14513 -3.01177 -3.09678 0.02951 -1.42234 2.73922 0.57355 0.56586 -1.55577 2.56175 2.67845 0.55683 -1.60884 1.54888 -2.64794 -0.54234 -0.51471 1.57165 -2.60593 -2.61951 -0.53315 1.57246 0.92832 -1.13556 3.01219 2.97372 0.90984 -1.22560 -1.10454 3.11477 0.97933 0.28570 2.37218 -1.81256 -1.80581 0.28067 2.37911 2.36976 -1.82695 0.27149 -3.10407 0.05312 0.06531 -3.06068 -0.03173 3.11388 3.09606 -0.04152 0.00001 0.00004 0.00002 0.00004 0.00005 0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00004 -0.00005 0.00001 0.00006 0.00000 -0.00004 -0.00002 -0.00011 -0.00012 -0.00015 0.00000 -0.00015 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00012 0.00005 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00005 0.00007 -0.00004 -0.00003 -0.00001 0.00016 0.00008 -0.00024 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00002 0.00000 -0.00004 0.00004 0.00019 -0.00026 0.00007 0.00013 -0.00012 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00015 0.00001 0.00000 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-0.00361 0.00433 0.00381 0.00421 0.00043 0.00039 0.00061 -0.00073 -0.00068 -0.00060 -0.00034 -0.00023 -0.00038 -0.00028 -0.00054 -0.00061 0.00075 0.00080 0.00075 0.00055 0.00060 0.00055 -0.00047 -0.00039 -0.00025 -0.00018 0.00108 0.00104 0.00087 0.00084 -0.00087 -0.00083 0.00011 0.00029 0.00223 0.00184 -0.00032 -0.00071 0.00007 0.00001 -0.00004 -0.00001 -0.00007 -0.00011 0.00009 0.00004 -0.00001 -0.00051 -0.00061 -0.00060 -0.00040 -0.00050 -0.00049 -0.00042 -0.00052 -0.00050 -0.00082 -0.00058 -0.00066 -0.00083 -0.00059 -0.00067 -0.00095 -0.00071 -0.00079 0.00067 0.00060 0.00056 0.00085 0.00078 0.00074 0.00072 0.00066 0.00062 -0.00073 -0.00033 -0.00081 -0.00041 0.00086 0.00069 0.00051 0.00033 3.25110 3.24462 3.24281 2.98205 2.80386 2.75397 2.76898 1.87250 2.80463 2.38003 1.89274 1.86864 2.60807 2.85023 2.58852 2.77125 2.63508 2.50249 2.37614 2.70244 4.10345 2.24744 2.93309 2.91325 2.09764 2.90263 2.08559 2.93484 2.08469 2.07586 2.08104 2.09054 2.08748 2.62902 2.07370 2.74172 1.86300 1.74016 1.97245 1.72679 2.03487 2.08680 1.91435 1.92417 2.15341 2.00589 2.02259 2.12261 2.02040 2.14007 2.10754 2.13862 2.69589 1.43831 1.95859 1.85267 1.93233 1.80295 1.95013 1.96173 1.82785 1.95670 1.83912 1.94946 1.97892 1.90843 1.81784 1.94273 1.93303 1.93524 1.94365 1.89151 1.89363 1.87511 1.90828 1.96935 1.85724 1.95907 1.85775 1.88979 1.91984 1.95733 1.92855 1.90953 2.07785 2.03543 2.16960 2.05917 2.19151 2.03251 2.21563 2.01466 2.05279 2.05811 2.07138 2.15368 3.28614 3.15667 1.39034 -0.39821 -2.63328 1.42741 -3.05753 -0.79579 3.00581 1.10640 -1.12063 -0.40282 1.71410 -2.49476 -2.06036 0.07376 2.20405 -1.08596 -3.04334 1.10616 2.56376 -1.61181 0.47406 0.21090 -1.86478 2.26253 -2.91544 1.29207 -0.86381 -3.14093 -0.02493 -0.01565 3.10034 -0.05250 3.08975 3.10452 -0.03642 -3.09152 0.04936 3.13303 -0.01237 0.14736 -3.00993 -3.09710 0.02880 -1.42227 2.73923 0.57351 0.56585 -1.55583 2.56164 2.67854 0.55686 -1.60885 1.54837 -2.64855 -0.54293 -0.51511 1.57115 -2.60642 -2.61993 -0.53366 1.57195 0.92750 -1.13614 3.01153 2.97289 0.90925 -1.22627 -1.10549 3.11406 0.97854 0.28637 2.37278 -1.81200 -1.80496 0.28144 2.37985 2.37048 -1.82630 0.27211 -3.10480 0.05280 0.06450 -3.06109 -0.03086 3.11457 3.09657 -0.04119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000045 0.007331 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.353992e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 3 4 5 6 7 9 10 10 10 11 11 12 12 12 13 15 15 15 16 16 17 17 17 18 19 19 20 20 22 4 6 7 8 16 18 15 31 19 21 34 35 23 18 20 21 21 23 13 22 33 14 16 17 24 19 25 18 26 27 28 29 30 22 32 23 1.7203 1.7169 1.7161 1.578 1.4837 1.4573 1.4653 0.9909 1.484 1.2595 1.0015 0.9889 1.3802 1.5082 1.3698 1.4666 1.3944 1.3243 1.2575 1.4301 2.1716 1.1893 1.5521 1.5416 1.11 1.536 1.1037 1.5531 1.1032 1.0985 1.1013 1.1063 1.1047 1.3912 1.0973 1.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 4 6 6 7 16 15 1 1 1 18 18 20 21 13 13 22 3 3 3 16 16 17 2 2 2 15 15 19 15 15 15 18 18 26 2 2 2 10 10 17 4 4 4 16 16 29 10 10 22 5 5 10 12 12 20 9 9 11 1 1 1 1 1 1 2 3 4 6 7 10 10 10 11 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 7 8 7 8 8 18 31 19 34 35 20 21 21 23 22 33 33 16 17 24 17 24 24 15 19 25 19 25 25 18 26 27 26 27 27 10 17 28 17 28 28 16 29 30 29 30 30 22 32 32 10 11 11 20 23 23 11 22 22 106.713 99.7031 113.0173 98.9417 116.6028 119.568 109.6811 110.2465 123.3901 114.9357 115.8616 121.6207 115.756 122.6171 120.7495 122.5372 154.4832 82.4149 112.2229 106.1508 110.7128 103.3047 111.7344 112.3921 104.7291 112.1058 105.3746 111.6994 113.3922 109.3357 104.1557 111.3178 110.7527 110.8816 111.3591 108.3717 108.5016 107.4385 109.3315 112.8297 106.4187 112.2436 106.4361 108.286 109.9998 112.1577 110.4839 109.4066 119.0533 116.6213 124.3076 117.9763 125.5715 116.4521 126.9562 115.4244 117.614 117.912 118.6871 123.4005 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A61 12 13 14 2 -1 188.2942 -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 6 7 8 4 7 8 4 6 8 18 18 18 16 16 16 31 31 31 1 1 1 20 20 20 21 21 21 18 18 21 21 18 18 20 20 23 23 21 21 13 13 33 33 3 3 3 17 17 17 24 24 24 3 3 3 16 16 16 24 24 24 2 2 2 15 15 15 25 25 25 15 15 15 26 26 26 27 27 27 10 10 32 32 12 12 20 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 4 4 4 6 6 6 7 7 7 16 16 16 18 18 18 15 15 15 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 22 22 22 22 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 19 19 19 34 34 34 35 35 35 15 19 25 10 17 28 16 17 24 16 29 30 2 17 28 2 17 28 22 32 22 32 5 11 5 11 5 10 9 22 20 23 20 23 2 19 25 2 19 25 2 19 25 18 26 27 18 26 27 18 26 27 4 29 30 4 29 30 4 29 30 2 10 28 2 10 28 2 10 28 12 23 12 23 9 11 9 79.6264 -22.8467 -150.9123 81.982 -174.9925 -45.3888 171.9724 63.1737 -64.4485 -23.1046 98.1882 -142.9746 -118.0083 4.2652 126.317 -62.2012 -174.357 63.4005 146.9089 -92.3192 27.197 12.0404 -106.8898 129.5902 -167.0738 73.9961 -49.524 -179.9352 -1.4062 -0.8824 177.6466 -3.0697 176.9699 177.8258 -2.1346 -177.0811 2.8759 179.5029 -0.7254 8.3155 -172.5615 -177.4325 1.6905 -81.4941 156.9457 32.8619 32.4214 -89.1388 146.7774 153.4641 31.9039 -92.1799 88.7446 -151.7159 -31.0737 -29.4907 90.0488 -149.309 -150.0866 -30.547 90.0952 53.1889 -65.0629 172.5859 170.3815 52.1297 -70.2215 -63.2853 178.4629 56.1117 16.3696 135.9158 -103.852 -103.4652 16.0809 136.3132 135.7771 -104.6767 15.5555 -177.8501 3.0438 3.742 -175.3641 -1.8179 178.4121 177.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.09876099999985 AuxInfo=1/0/N:17,20,19,22,15,16,18,23,21,14,11,12,13,10,3,9,5,6,7,8,4,2,1/E:(18,19)/CRV:2.3,4.3,8.3,9.3,10.1,11.2,13.2,16.1,17.1,20.1,23.4/rA:35P4OOOO1OOO1O1NN2NN2N1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;;s12;s13;s3;s2s15;s15;s2s10s17;s4s16;s10;s5s10s11;s12s20;s9s11s22;s15;s16;s17;s17;s18;s19;s19;s3;s20;s12;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419016 0.000000 6.100302 3.030852 0.000000 1.618502 2.801708 4.754883 0.000000 8.126581 4.014511 4.942771 6.580814 0.000000 1.617121 5.023535 6.655052 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0.98665 1.00800 1.02795 0.01338 0.27839 0.26867 1.16050 0.82933 0.96779 0.84558 1.01429 0.76413 0.90676 0.13287 0.12723 0.17698 1.17434 0.81407 0.74494 0.54085 0.92785 0.76511 0.90037 0.15554 0.01498 0.12408 1.17439 0.81390 0.74900 0.53402 0.82154 0.89014 0.87097 0.01990 0.09027 0.13078 1.17420 0.81410 0.73097 0.61322 0.88093 0.94324 0.88801 0.11912 0.24864 0.11009 1.17438 0.81404 0.75536 0.53371 0.76779 0.87584 0.92128 -0.01063 0.11819 0.12984 1.17430 0.81410 0.74696 0.61158 0.95199 0.85412 0.82755 0.17808 0.07538 0.10008 1.17423 0.81408 0.75690 0.39457 0.96975 0.86989 0.80758 0.11060 0.00930 0.20955 1.17436 0.81427 0.79495 0.16823 0.83336 0.92013 0.81563 0.24367 0.03119 0.17816 1.17414 0.81401 0.75441 0.31849 0.93050 0.82387 0.91869 -0.05046 -0.06570 0.22950 1.17444 0.81400 0.79333 0.24790 0.86532 0.89169 0.78587 0.19992 0.08449 0.18539 0.52368 0.24033 0.51714 0.20683 0.51572 0.24890 0.50696 0.18451 0.51100 0.16555 0.52232 0.24676 0.51779 0.22862 0.49811 0.15859 0.51984 0.22362 0.46219 0.15558 0.46408 0.12199 0.46372 0.12069 -14.4417 4.5185 7.1529 16.7375 -168.8993 -125.4043 -142.2775 13.6238 -17.3423 5.8679 -23.3723 20.1228 3.2495 13.6238 -17.3423 5.8679 -368.3781 90.6659 9.1591 -28.7063 -10.5321 100.7034 51.0329 -6.6439 30.9536 -46.4157 -6781.3561 -3260.9286 -432.0848 -132.7582 -442.8512 337.0366 104.2753 -50.6445 28.7322 -1830.7158 -1245.7975 -641.6463 178.0366 -75.4217 42.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.09876099999985 AuxInfo=1/0/N:17,20,19,22,15,16,18,23,21,14,11,12,13,10,3,9,5,6,7,8,4,2,1/E:(18,19)/CRV:2.3,4.3,8.3,9.3,10.1,11.2,12.2,13.2,17.1,20.1,23.4/rA:35P4OOOO1OOO1ONN2N2N2N1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;;s12;s13;s3;s2s15;s15;s2s10s17;s4s16;s10;s5s10s11;s12s20;s9s11s22;s15;s16;s17;s17;s18;s19;s19;s3;s20;s9;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517688 0.000000 6.415392 3.080750 0.000000 1.720282 2.809338 4.915393 0.000000 7.929113 4.144090 5.029992 6.320190 0.000000 1.716905 5.380314 7.379609 2.757877 8.067753 0.000000 1.716063 5.144338 6.217419 2.626663 8.548742 2.609315 0.000000 1.577995 5.223769 7.313363 2.751781 8.858801 2.804330 2.847357 0.000000 7.808859 6.290304 8.619362 6.860578 4.677232 7.170385 8.976394 8.514570 0.000000 5.689069 2.406969 4.550480 4.124056 2.338818 5.875657 6.509880 6.559275 4.111084 0.000000 7.554055 4.824648 6.700620 6.209565 2.360918 7.304234 8.493314 8.402325 2.317313 2.432545 0.000000 5.322765 5.072216 7.830300 4.688966 5.513485 4.671703 6.673492 5.903823 2.728856 3.738849 3.681218 0.000000 4.327783 5.067673 7.875840 4.020751 6.353233 3.615164 5.772314 4.815001 3.978290 4.302133 4.776633 1.257462 0.000000 3.690599 5.500811 8.262857 3.855702 7.354527 2.877983 5.202042 4.005731 5.145163 5.183143 5.922785 2.440346 1.189348 0.000000 5.321167 2.404423 1.465312 3.814824 4.580756 6.087267 5.173309 6.407542 7.599935 3.671315 5.870202 6.654191 6.655362 7.030924 0.000000 3.998692 1.483691 2.505273 2.419005 5.038100 4.975152 4.147704 4.937952 7.251226 3.436011 5.834579 5.837426 5.635490 5.866583 1.552076 0.000000 5.939219 2.427420 2.404260 4.323999 3.085175 6.406827 6.090651 7.053047 6.388794 2.550384 4.485188 5.911589 6.190125 6.806712 1.541620 2.426272 0.000000 5.624603 1.457318 3.095209 3.917741 2.724726 6.179333 6.186113 6.487945 5.615950 1.508229 3.783595 5.035647 5.361382 6.043726 2.441250 2.404478 1.553074 0.000000 2.823387 2.505194 3.819797 1.483998 5.689718 3.562408 2.919081 4.091144 7.004758 3.802034 5.985475 5.251464 4.838475 4.895715 2.555636 1.536034 3.216790 3.313582 0.000000 4.799369 2.710598 5.376548 3.446317 3.598522 4.817113 5.865943 5.598033 3.684484 1.369798 2.828029 2.524475 2.947493 3.822673 4.315114 3.643488 3.518926 2.513453 3.551256 0.000000 7.081949 3.743604 5.350268 5.559930 1.259453 7.097678 7.869506 7.976476 3.612068 1.466587 1.394436 4.255926 5.124144 6.158453 4.627773 4.736586 3.209855 2.519521 5.140191 2.488561 0.000000 5.501604 4.096232 6.711819 4.445831 4.091468 5.137101 6.691453 6.235773 2.435643 2.379642 2.444257 1.430111 2.358147 3.487163 5.613409 4.994441 4.689179 3.781020 4.695383 1.391211 2.836053 0.000000 6.907075 4.950208 7.245988 5.769131 3.540793 6.484780 8.003234 7.681185 1.380161 2.731137 1.324335 2.435545 3.611774 4.790395 6.252386 5.928472 5.047473 4.236200 5.805193 2.431399 2.363619 1.450881 0.000000 5.369327 3.353645 2.128350 4.088210 5.279796 6.010935 4.904347 6.608410 8.101878 4.420409 6.476141 7.101636 7.030238 7.324306 1.110031 2.217447 2.216424 3.390604 2.647209 4.946998 5.316310 6.154199 6.807092 0.000000 4.043917 2.070671 2.651787 2.677013 5.931023 5.324880 4.093866 4.727027 8.165822 4.356088 6.785405 6.602186 6.278773 6.368228 2.233195 1.103654 3.364292 3.238313 2.167961 4.497851 5.674342 5.851810 6.851904 2.816908 0.000000 5.835683 3.056389 3.332921 4.353771 3.170259 6.014114 5.958517 7.098216 5.913428 2.578679 4.179013 5.494455 5.804018 6.447192 2.197742 2.937585 1.103159 2.202353 3.200995 3.362257 3.108133 4.336634 4.649706 2.426617 3.993054 0.000000 7.022852 3.275660 2.455182 5.400551 2.878434 7.497088 7.110297 8.112913 6.861189 3.184776 4.754861 6.744596 7.141286 7.826220 2.187105 3.352633 1.098506 2.204879 4.274124 4.356403 3.425693 5.436132 5.552427 2.766235 4.149595 1.785376 0.000000 6.540527 2.097407 3.255989 4.825484 2.530268 7.187078 7.138902 7.259082 5.969684 2.103926 3.973579 5.694419 6.123084 6.856839 3.084039 3.184459 2.218043 1.101267 4.308714 3.238335 2.661764 4.386863 4.625536 4.118278 3.796692 3.034028 2.386108 0.000000 3.317361 2.838997 4.206194 2.110991 5.165828 3.520618 3.497634 4.712612 6.238432 3.349776 5.278346 4.670960 4.403869 4.623250 2.775200 2.205678 2.959480 3.196242 1.106270 3.082286 4.548778 4.073201 5.083715 2.760480 3.105451 2.586346 4.026509 4.285152 0.000000 2.894179 3.454974 4.051612 2.131654 6.589791 3.686014 2.325794 4.227064 7.984572 4.843521 6.986573 6.185132 5.672696 5.577693 2.893600 2.183420 3.867741 4.250708 1.104685 4.628147 6.125456 5.716765 6.816830 2.604338 2.487716 3.813610 4.837395 5.210567 1.804517 0.000000 6.348548 3.543916 0.990891 4.996678 5.992589 7.468505 5.990708 7.159664 9.411770 5.334566 7.578252 8.410454 8.327008 8.589908 2.033208 2.723946 3.286528 3.881832 3.971262 6.018897 6.248301 7.384704 8.038246 2.433419 2.492818 4.139788 3.432924 4.068598 4.559037 3.996504 0.000000 3.794184 2.255551 5.131314 2.421518 4.442747 4.046397 4.933675 4.539427 4.626090 2.104187 3.922260 2.879986 2.823973 3.394918 4.047442 3.033863 3.652224 2.669690 2.807426 1.097346 3.455901 2.204670 3.462905 4.660298 3.753138 3.615508 4.624914 3.486268 2.603804 3.886847 5.619589 0.000000 7.450456 6.508612 9.024295 6.693737 5.471339 6.696859 8.704196 8.074201 0.997288 4.538744 3.148322 2.171612 3.350498 4.460370 7.930104 7.417092 6.849059 6.035934 7.011228 3.817176 4.319673 2.437463 1.957505 8.397320 8.287639 6.350886 7.440282 6.483265 6.274233 7.965904 9.753743 4.598525 0.000000 2.323940 5.594117 7.898443 3.171622 8.047147 1.001518 3.543161 3.018969 6.617600 5.823748 7.020080 4.015842 2.861479 1.971423 6.605601 5.445162 6.744802 6.333220 4.140000 4.621225 6.979788 4.712472 6.066496 6.646339 5.841328 6.340848 7.830107 7.296192 4.002818 4.463951 8.061363 3.929288 6.045568 0.000000 2.324495 6.129494 7.128026 3.549108 9.465450 2.852182 0.988903 3.191245 9.664661 7.423488 9.320864 7.297214 6.319634 5.622574 6.093706 5.126389 7.016830 7.154675 3.873480 6.719519 8.760537 7.446093 8.766619 5.737361 5.046892 6.823682 8.027863 8.119772 4.355021 3.215529 6.858886 5.802417 9.329489 3.789468 0.000000 0.2781695 0.1909176 0.1202733 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= 253 253 253 253 253 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11790 LenP2D= 36904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.78D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1564.30473376197 -1560.45138922028 3.853344541690 -1562.07251915315 -1.621129932867 -1559.04413221747 3.028386935681 -1564.85470160514 -5.810569387678 -1562.46286073134 2.391840873800 -1565.01716252968 -2.554301798333 -1565.13620639679 -0.119043867116 -1565.15662514885 -0.020418752057 -1565.16274149181 -0.006116342965 -1565.17059909383 -0.007857602016 -1565.17181503014 -0.001215936312 -1565.17199471080 -0.000179680658 -1565.17201615479 -0.000021443991 -1565.17202602976 -0.000009874972 -1565.17216799230 -0.000141962533 -1565.17216383977 0.000004152529 -1565.17216691390 -0.000003074135 -1565.17216725549 -0.000000341583 -1565.17216855670 -0.000001301216 -1565.17216861945 -0.000000062743 -1565.17216862264 -0.000000003197 -1565.17216862342 -0.000000000779 -1565.17216862352 -0.000000000101 -1565.17216862345 0.000000000076 -1565.17216862351 -0.000000000063 -1565.17216862 26 1.561451208652e+03 -8.179774689481e+03 2.803506824025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.68181272e+00 1.77771374e+00 2.81416307e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 15 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002148954 0.002077763 -0.015910120 -0.002881944 0.016564248 -0.018948089 0.018092657 -0.021888114 -0.006470145 0.018411486 -0.003115230 -0.020924623 0.026601861 -0.048503198 -0.004492746 0.019865574 0.023966082 0.053233140 -0.036829548 -0.044883688 0.018589527 -0.023397437 0.050520280 -0.061554292 0.035496990 0.071906908 0.008588787 -0.012588951 0.078940146 0.000007429 0.008890996 0.052842609 0.006588802 -0.087687765 0.016139479 0.003715598 0.323279600 -0.032621917 -0.009989669 -0.247493802 0.039313834 0.008301428 -0.006142854 -0.000116458 0.011415736 -0.014372772 0.019175976 0.002401105 0.002148175 -0.007610987 0.009859150 0.014116968 -0.023058039 -0.003074489 0.007748655 -0.026053425 0.021669544 -0.037089158 -0.043236470 -0.001658561 -0.018346804 -0.049036190 -0.008780801 0.035944032 -0.039278472 -0.004182357 -0.013317304 -0.047653705 -0.006392949 -0.006292182 0.006776057 0.009857369 -0.006318987 -0.002189351 -0.002113963 0.001284740 0.004444502 0.002800181 0.000689723 -0.003643963 0.000466398 0.016109678 0.001447669 0.002170527 0.007898854 0.000438818 0.005657357 -0.007165340 -0.003857558 0.005576817 -0.012687867 -0.010461710 -0.005847997 -0.012647460 -0.001216268 -0.003586635 0.008940238 0.022673866 0.002232171 0.001951749 0.004840120 0.002567876 -0.004360754 -0.003643616 -0.001771506 0.323279600 0.046648186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1565.33986557402 -1565.34000370853 -0.000138134519 -1565.33998806934 0.000015639192 -1565.34000512912 -0.000017059782 -1565.34026555682 -0.000260427693 -1565.34025699667 0.000008560142 -1565.34026643444 -0.000009437765 -1565.34026634075 0.000000093693 -1565.34026664585 -0.000000305103 -1565.34026668175 -0.000000035899 -1565.34026668238 -0.000000000634 -1565.34026668264 -0.000000000259 -1565.34026668268 -0.000000000044 -1565.34026668 13 1.559057167742e+03 -8.129062356337e+03 2.779462924541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.554026 -18.828844 -18.827781 -18.827216 -18.818194 -18.805880 -18.791218 -18.776080 -18.752179 -14.212086 -14.129875 -14.122546 -14.091951 -14.018950 -10.044842 -10.043049 -10.021660 -10.002616 -9.999945 -9.995938 -9.995093 -9.993990 -9.933324 -6.522191 -4.738834 -4.738482 -4.737833 -1.099319 -1.021618 -1.020475 -1.001598 -0.980299 -0.966411 -0.965410 -0.961566 -0.957572 -0.912715 -0.910293 -0.865852 -0.777824 -0.753854 -0.733752 -0.678331 -0.659239 -0.635117 -0.612530 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1.13233 0.85958 0.93331 0.95140 1.08783 1.15610 1.20520 0.37471 0.50925 0.49541 1.13277 0.85897 0.97473 0.99726 1.14206 1.17042 0.98938 0.46688 0.47211 0.35776 1.13234 0.85936 0.95669 0.89085 1.18715 0.99022 1.27112 0.40587 0.18060 0.49385 1.15931 0.83087 0.83700 0.71401 0.99345 0.96946 1.09257 0.12636 0.09323 0.39144 1.15966 0.83040 0.88296 0.72201 1.13488 0.90293 0.92239 0.30168 -0.19629 0.29504 1.15962 0.83041 0.87327 0.74439 0.85333 1.01403 1.06946 0.00149 0.21633 0.31935 1.15943 0.83079 0.88568 0.52522 0.99110 0.99680 1.02915 0.00688 0.26218 0.29346 1.16046 0.82962 0.94820 0.89563 0.89406 0.80018 0.97923 0.14332 0.19699 0.27370 1.17446 0.81408 0.74235 0.57212 0.90725 0.75413 0.88217 0.13930 0.02276 0.10872 1.17448 0.81392 0.74885 0.55048 0.81032 0.87149 0.85996 0.06209 0.06736 0.12650 1.17426 0.81415 0.73055 0.62709 0.86844 0.93516 0.87870 0.10768 0.23576 0.13490 1.17453 0.81399 0.75807 0.54992 0.79053 0.80949 0.90492 0.02663 0.05859 0.13417 1.17442 0.81414 0.74626 0.64250 0.96625 0.77597 0.84215 0.18152 0.06418 0.11122 1.17434 0.81407 0.76247 0.48599 0.96481 0.85344 0.78510 0.12901 -0.01067 0.17618 1.17448 0.81435 0.78993 0.22153 0.80745 0.89326 0.79997 0.22234 0.02828 0.18351 1.17417 0.81418 0.74758 0.38111 0.90318 0.81145 0.92425 -0.02318 -0.02005 0.24629 1.17441 0.81411 0.78294 0.29254 0.87953 0.85546 0.79203 0.18604 -0.01854 0.18061 0.51514 0.26430 0.51291 0.21875 0.51070 0.24725 0.50444 0.18362 0.51115 0.19051 0.51578 0.24815 0.50712 0.21622 0.48734 0.16889 0.49563 0.15947 0.46997 0.14050 0.45204 0.13306 0.46364 0.12168 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 P O O O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H 1.387441 -0.264229 -0.431472 -0.537365 -0.231500 -0.685170 -0.705107 -0.562339 -0.368044 -0.207709 0.044347 -0.081672 0.019302 -0.121391 -0.117327 -0.085441 -0.506681 -0.020845 -0.318603 -0.134733 0.064908 0.041019 0.060866 0.220556 0.268343 0.242055 0.311942 0.298346 0.236062 0.276667 0.343770 0.344896 0.389531 0.414902 0.414675 0.00000 -2.64475223e+00 1.88836296e-01 1.29362748e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7223 0.4800 3.2881 7.4987 -166.9708 -131.4431 -146.4228 22.7012 -21.1986 2.3198 -18.6919 16.8358 1.8561 22.7012 -21.1986 2.3198 -83.3829 6.6236 -13.7037 16.6308 -32.1306 30.4414 72.0654 -26.9929 -0.4940 -19.1355 -6258.7219 -4017.0019 -487.3510 213.8421 -689.7798 483.0110 113.2263 -197.4564 39.0567 -1694.3677 -1183.2128 -783.8528 131.0620 -75.3832 93.7990 0 -1565.3402667 8.85E-9 3.947E-5 -13.8969631,12.5170218,1.3799413,16.8777597,-15.7606088,1.7246812 C01 [X(C9H12N5O8P1)] -2.6447522 0.1888363 1.2936275 @ 0.000057382 -0.000082927 0.000007307 0.000032667 -0.000008545 -0.000041083 -0.000006686 0.000026563 -0.000004998 -0.000011797 0.000027126 -0.000064420 0.000026582 0.000013220 -0.000026581 -0.000099980 0.000055866 0.000047002 -0.000038170 0.000045238 0.000029838 -0.000012577 0.000034685 -0.000026683 -0.000071705 0.000068045 -0.000004788 0.000074340 0.000044298 -0.000004517 -0.000087153 0.000043334 0.000012151 -0.000061789 -0.000049055 -0.000053653 -0.000035155 0.000036685 0.000031885 0.000143080 -0.000040958 0.000013845 -0.000006503 -0.000039063 0.000027192 -0.000034910 0.000044411 0.000021047 0.000017456 0.000022625 -0.000001900 -0.000006449 -0.000039376 0.000020563 -0.000011033 -0.000098314 0.000028906 -0.000006205 -0.000044991 -0.000010298 -0.000070917 0.000039059 0.000007727 0.000041412 0.000070607 0.000049986 0.000052470 -0.000045436 0.000020447 -0.000008844 -0.000002860 -0.000017977 0.000011151 -0.000008053 -0.000006231 -0.000005507 -0.000006555 -0.000003171 -0.000008313 -0.000002699 -0.000006044 0.000006412 0.000013543 0.000013831 0.000003269 -0.000007179 -0.000011048 0.000007678 0.000011534 -0.000005791 0.000015081 -0.000002823 -0.000002540 -0.000001764 0.000015390 0.000009601 0.000013350 -0.000073416 0.000010663 0.000060986 -0.000007504 -0.000032840 0.000022142 -0.000052474 -0.000027430 337.09876099999985 AuxInfo=1/0/N:17,20,19,22,15,16,18,23,21,14,11,12,13,10,3,9,5,6,7,8,4,2,1/E:(18,19)/CRV:2.3,4.3,8.3,9.3,10.1,11.2,12.2,13.2,17.1,20.1,23.4/rA:35P4OOOO1OOO1ONN2N2N2N1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;;s12;s13;s3;s2s15;s15;s2s10s17;s4s16;s10;s5s10s11;s12s20;s9s11s22;s15;s16;s17;s17;s18;s19;s19;s3;s20;s9;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000147085 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H12N5O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.09876099999985 0 1 AuxInfo=1/0/N:17,20,19,22,15,16,18,23,21,14,11,12,13,10,3,9,5,6,7,8,4,2,1/E:(18,19)/CRV:2.3,4.3,8.3,9.3,10.1,11.2,12.2,13.2,17.1,20.1,23.4/rA:35P4OOOO1OOO1ONN2N2N2N1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;;s12;s13;s3;s2s15;s15;s2s10s17;s4s16;s10;s5s10s11;s12s20;s9s11s22;s15;s16;s17;s17;s18;s19;s19;s3;s20;s9;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13690.inp" -scrdir="/scratch/" chk=000147085-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 000147085 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 31 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000374 0.000080 0.087310 0.029234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.011811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2225.2019834613 262 612 262 90 90 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 35 35 35 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 0 337.09876099999985 AuxInfo=1/0/N:17,20,19,22,15,16,18,23,21,14,11,12,13,10,3,9,5,6,7,8,4,2,1/E:(18,19)/CRV:2.3,4.3,8.3,9.3,10.1,11.2,12.2,13.2,17.1,20.1,23.4/rA:35P4OOOO1OOO1ONN2N2N2N1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;;s12;s13;s3;s2s15;s15;s2s10s17;s4s16;s10;s5s10s11;s12s20;s9s11s22;s15;s16;s17;s17;s18;s19;s19;s3;s20;s9;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517688 0.000000 6.415392 3.080750 0.000000 1.720282 2.809338 4.915393 0.000000 7.929113 4.144090 5.029992 6.320190 0.000000 1.716904 5.380314 7.379609 2.757877 8.067752 0.000000 1.716063 5.144337 6.217419 2.626663 8.548741 2.609315 0.000000 1.577996 5.223769 7.313363 2.751782 8.858801 2.804331 2.847358 0.000000 7.808859 6.290304 8.619363 6.860578 4.677232 7.170385 8.976394 8.514570 0.000000 5.689069 2.406969 4.550480 4.124055 2.338818 5.875656 6.509880 6.559275 4.111085 0.000000 7.554056 4.824648 6.700621 6.209565 2.360917 7.304234 8.493314 8.402325 2.317313 2.432545 0.000000 5.322765 5.072215 7.830300 4.688965 5.513484 4.671703 6.673492 5.903823 2.728856 3.738849 3.681218 0.000000 4.327783 5.067673 7.875840 4.020751 6.353233 3.615164 5.772314 4.815001 3.978290 4.302134 4.776633 1.257462 0.000000 3.690598 5.500811 8.262857 3.855701 7.354526 2.877983 5.202041 4.005731 5.145163 5.183143 5.922785 2.440346 1.189348 0.000000 5.321168 2.404423 1.465312 3.814825 4.580755 6.087267 5.173309 6.407543 7.599935 3.671314 5.870202 6.654191 6.655363 7.030924 0.000000 3.998693 1.483691 2.505273 2.419005 5.038100 4.975152 4.147704 4.937953 7.251226 3.436011 5.834579 5.837426 5.635491 5.866583 1.552076 0.000000 5.939220 2.427420 2.404260 4.323999 3.085175 6.406826 6.090650 7.053048 6.388795 2.550384 4.485188 5.911588 6.190125 6.806712 1.541620 2.426272 0.000000 5.624604 1.457319 3.095210 3.917741 2.724726 6.179332 6.186112 6.487945 5.615950 1.508228 3.783594 5.035647 5.361382 6.043726 2.441250 2.404478 1.553074 0.000000 2.823388 2.505194 3.819797 1.483998 5.689718 3.562409 2.919081 4.091144 7.004759 3.802033 5.985475 5.251464 4.838475 4.895715 2.555636 1.536034 3.216790 3.313582 0.000000 4.799369 2.710598 5.376548 3.446316 3.598521 4.817113 5.865942 5.598033 3.684485 1.369797 2.828030 2.524475 2.947494 3.822673 4.315114 3.643487 3.518925 2.513452 3.551255 0.000000 7.081949 3.743604 5.350269 5.559930 1.259452 7.097678 7.869506 7.976477 3.612068 1.466587 1.394436 4.255926 5.124144 6.158452 4.627773 4.736586 3.209855 2.519521 5.140191 2.488561 0.000000 5.501605 4.096232 6.711820 4.445830 4.091467 5.137101 6.691453 6.235774 2.435643 2.379642 2.444257 1.430110 2.358148 3.487163 5.613409 4.994441 4.689179 3.781019 4.695383 1.391211 2.836053 0.000000 6.907075 4.950208 7.245988 5.769130 3.540793 6.484779 8.003234 7.681185 1.380161 2.731137 1.324335 2.435545 3.611775 4.790395 6.252386 5.928472 5.047473 4.236200 5.805193 2.431400 2.363619 1.450880 0.000000 5.369328 3.353646 2.128350 4.088211 5.279796 6.010936 4.904346 6.608411 8.101879 4.420409 6.476141 7.101636 7.030239 7.324306 1.110031 2.217447 2.216424 3.390605 2.647210 4.946998 5.316310 6.154200 6.807092 0.000000 4.043917 2.070671 2.651788 2.677013 5.931023 5.324880 4.093865 4.727027 8.165823 4.356087 6.785405 6.602185 6.278773 6.368227 2.233195 1.103654 3.364292 3.238313 2.167960 4.497850 5.674342 5.851810 6.851904 2.816909 0.000000 5.835684 3.056389 3.332921 4.353771 3.170258 6.014114 5.958517 7.098217 5.913428 2.578678 4.179013 5.494455 5.804018 6.447192 2.197742 2.937585 1.103159 2.202353 3.200995 3.362257 3.108133 4.336633 4.649706 2.426618 3.993054 0.000000 7.022853 3.275661 2.455183 5.400551 2.878433 7.497088 7.110297 8.112914 6.861188 3.184776 4.754860 6.744595 7.141287 7.826220 2.187105 3.352633 1.098506 2.204879 4.274124 4.356403 3.425693 5.436132 5.552427 2.766236 4.149595 1.785376 0.000000 6.540527 2.097407 3.255989 4.825484 2.530268 7.187078 7.138901 7.259082 5.969684 2.103926 3.973579 5.694419 6.123084 6.856839 3.084039 3.184458 2.218043 1.101267 4.308714 3.238334 2.661764 4.386864 4.625536 4.118278 3.796692 3.034027 2.386107 0.000000 3.317362 2.838997 4.206193 2.110991 5.165827 3.520618 3.497634 4.712613 6.238433 3.349776 5.278346 4.670960 4.403869 4.623250 2.775200 2.205679 2.959479 3.196241 1.106270 3.082285 4.548777 4.073201 5.083715 2.760480 3.105450 2.586346 4.026509 4.285152 0.000000 2.894179 3.454974 4.051612 2.131655 6.589791 3.686014 2.325793 4.227065 7.984572 4.843521 6.986573 6.185132 5.672697 5.577692 2.893600 2.183421 3.867741 4.250708 1.104686 4.628146 6.125456 5.716766 6.816830 2.604338 2.487716 3.813610 4.837395 5.210566 1.804517 0.000000 6.348548 3.543916 0.990890 4.996678 5.992589 7.468505 5.990708 7.159665 9.411770 5.334566 7.578251 8.410453 8.327008 8.589907 2.033208 2.723946 3.286528 3.881832 3.971261 6.018896 6.248301 7.384703 8.038246 2.433419 2.492818 4.139787 3.432925 4.068597 4.559036 3.996504 0.000000 3.794184 2.255550 5.131314 2.421517 4.442747 4.046397 4.933675 4.539427 4.626091 2.104187 3.922260 2.879986 2.823973 3.394918 4.047442 3.033863 3.652224 2.669690 2.807426 1.097346 3.455901 2.204671 3.462905 4.660298 3.753138 3.615508 4.624914 3.486268 2.603804 3.886847 5.619588 0.000000 7.450456 6.508613 9.024296 6.693737 5.471339 6.696859 8.704196 8.074201 0.997288 4.538745 3.148323 2.171612 3.350498 4.460370 7.930105 7.417092 6.849059 6.035934 7.011229 3.817177 4.319674 2.437464 1.957505 8.397321 8.287639 6.350886 7.440282 6.483266 6.274233 7.965905 9.753743 4.598525 0.000000 2.323940 5.594117 7.898443 3.171621 8.047147 1.001519 3.543161 3.018969 6.617600 5.823748 7.020080 4.015842 2.861479 1.971422 6.605602 5.445163 6.744802 6.333219 4.140000 4.621225 6.979788 4.712472 6.066496 6.646339 5.841327 6.340848 7.830107 7.296192 4.002819 4.463951 8.061362 3.929288 6.045568 0.000000 2.324495 6.129494 7.128026 3.549108 9.465450 2.852182 0.988904 3.191245 9.664662 7.423488 9.320865 7.297214 6.319634 5.622573 6.093707 5.126390 7.016830 7.154676 3.873481 6.719519 8.760538 7.446093 8.766619 5.737361 5.046892 6.823683 8.027864 8.119772 4.355021 3.215529 6.858886 5.802417 9.329489 3.789468 0.000000 C9H12N5O8P 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 0 337.09876099999985 AuxInfo=1/0/N:17,20,19,22,15,16,18,23,21,14,11,12,13,10,3,9,5,6,7,8,4,2,1/E:(18,19)/CRV:2.3,4.3,8.3,9.3,10.1,11.2,12.2,13.2,17.1,20.1,23.4/rA:35P4OOOO1OOO1ONN2N2N2N1CCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;;s12;s13;s3;s2s15;s15;s2s10s17;s4s16;s10;s5s10s11;s12s20;s9s11s22;s15;s16;s17;s17;s18;s19;s19;s3;s20;s9;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2781695 0.1909176 0.1202733 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= 13861 NPrTT= 71394 LenC2= 11790 LenP2D= 36904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.78D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1564.61223587784 -1562.44020287960 2.172032998234 -1564.07580340718 -1.635600527575 -1560.80386045038 3.271942956800 -1565.22887582891 -4.425015378534 -1564.89899597430 0.329879854611 -1565.28542834169 -0.386432367392 -1565.33682153751 -0.051393195820 -1565.33877286378 -0.001951326267 -1565.34008697938 -0.001314115600 -1565.34020590906 -0.000118929678 -1565.34021309980 -0.000007190743 -1565.34021798401 -0.000004884211 -1565.34007300565 0.000144978358 -1565.34006480246 0.000008203197 -1565.34007450003 -0.000009697574 -1565.34007407130 0.000000428729 -1565.34007466523 -0.000000593925 -1565.34007483616 -0.000000170937 -1565.34007484281 -0.000000006645 -1565.34007484315 -0.000000000340 -1565.34007484327 -0.000000000124 -1565.34007484328 -0.000000000005 -1565.34007484 23 1.559058315878e+03 -8.129064415121e+03 2.779464040938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628008. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 6.50D+02 1.35D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 8.56D+02 3.96D+00. 105 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.54D+00 2.44D-01. 105 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.28D-03 4.95D-03. 98 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 7.96D-07 7.34D-05. 20 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 6.54D-11 6.58D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.08D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.020 25.936 230.517 -9.175 -0.790 110.717 530.974 120.059 476.098 -37.887 -1.816 217.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3626.300S 2017-07-20T11:51:44.000+02:00 -76.55401 -18.82882 -18.82776 -18.82721 -18.81817 -18.80585 -18.79121 -18.77606 -18.75217 -14.21209 -14.12987 -14.12254 -14.09196 -14.01893 -10.04483 -10.04303 -10.02165 -10.00260 -9.99993 -9.99593 -9.99509 -9.99398 -9.93333 -6.52218 -4.73882 -4.73847 -4.73782 -1.09932 -1.02161 -1.02046 -1.00159 -0.98029 -0.96640 -0.96541 -0.96156 -0.95757 -0.91271 -0.91028 -0.86584 -0.77782 -0.75385 -0.73375 -0.67833 -0.65924 -0.63511 -0.61252 -0.59460 -0.57355 -0.56756 -0.55063 -0.53203 -0.52123 -0.51293 -0.50389 -0.49880 -0.49109 -0.48875 -0.48201 -0.45802 -0.45123 -0.44185 -0.43865 -0.43473 -0.41459 -0.40787 -0.39940 -0.38212 -0.37391 -0.36686 -0.36475 -0.35882 -0.35539 -0.34927 -0.34743 -0.34226 -0.32448 -0.32239 -0.32023 -0.31261 -0.30789 -0.30210 -0.29211 -0.27432 -0.26551 -0.26396 -0.25952 -0.25069 -0.24095 -0.23050 -0.21894 -0.13843 -0.11640 -0.09343 -0.08767 -0.04083 -0.02650 -0.00343 0.00714 0.00962 0.03072 0.03794 0.04175 0.04975 0.05706 0.05817 0.06876 0.07282 0.07900 0.08476 0.08922 0.10478 0.10766 0.11440 0.11996 0.12332 0.13031 0.15075 0.15459 0.16488 0.17715 0.19046 0.19531 0.20213 0.20695 0.21086 0.22158 0.23120 0.24635 0.24946 0.25534 0.27066 0.27764 0.28165 0.28799 0.29125 0.30642 0.30896 0.31302 0.32724 0.33314 0.33851 0.34596 0.35616 0.36254 0.36723 0.37247 0.38048 0.38679 0.39516 0.39603 0.40202 0.40804 0.41844 0.42239 0.43415 0.43699 0.45564 0.46123 0.47007 0.47874 0.49262 0.49719 0.51501 0.52186 0.53354 0.53840 0.55089 0.56339 0.57878 0.59468 0.59918 0.61131 0.61626 0.62301 0.62766 0.63771 0.64351 0.66787 0.67850 0.69977 0.70796 0.71128 0.72316 0.73591 0.75362 0.75623 0.76075 0.77861 0.78893 0.79673 0.81232 0.81440 0.82321 0.84639 0.85166 0.87466 0.88452 0.89878 0.91351 0.91872 0.94010 0.94818 0.96147 0.96650 0.97419 0.98206 1.01066 1.02149 1.02758 1.03485 1.06136 1.07437 1.11234 1.11958 1.13702 1.15453 1.15796 1.16195 1.18753 1.20976 1.24721 1.29509 1.34433 1.35531 1.36538 1.42543 1.45359 1.48728 1.51471 1.56691 1.68549 1.70929 1.73013 1.74432 1.78432 4.56815 4.58378 4.66408 6.10541 22.27729 22.38954 22.41088 22.48705 22.52597 22.53636 22.59309 22.62581 22.65867 31.13845 31.44860 31.46114 31.50708 31.50953 41.35693 41.40459 41.45027 41.48281 41.49878 41.51885 41.53208 41.55243 166.44495 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 P O O O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H 1.388077 -0.264397 -0.431532 -0.537600 -0.231549 -0.685329 -0.705230 -0.562416 -0.368022 -0.207874 0.044179 -0.081652 0.019271 -0.121435 -0.117187 -0.085298 -0.506904 -0.020356 -0.318531 -0.134796 0.065021 0.041137 0.061063 0.220561 0.268280 0.242042 0.311933 0.298254 0.236024 0.276615 0.343770 0.344842 0.389534 0.414850 0.414656 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 P O O O O O O O O N N N N N C C C C C C C C C 1.388077 -0.264397 -0.087762 -0.537600 -0.231549 -0.270479 -0.290574 -0.562416 0.021512 -0.207874 0.044179 -0.081652 0.019271 -0.121435 0.103374 0.182982 0.047071 0.277898 0.194108 0.210046 0.065021 0.041137 0.061063 0.00000 -2.56744668e+00 1.79806283e-01 -1.44171430e+00 2.40019892e+02 2.59364986e+01 2.30516867e+02 -9.17480176e+00 -7.89799309e-01 1.10717119e+02 -11.9931 -10.7235 -0.0014 -0.0013 0.0013 2.3698 9.8847 24.8208 41.5102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1014 24.3478 41.5028 50.8441 60.1382 79.7308 91.2356 105.2671 114.5622 126.0022 139.2746 149.6447 157.1891 195.1305 216.4687 222.4337 256.7090 262.1012 270.9072 277.6921 300.8784 314.5255 326.3496 353.8053 356.0347 382.2088 386.8409 401.5731 407.8903 429.2730 444.3925 450.7574 513.0817 528.3330 537.6008 549.2833 574.8762 631.5320 647.4766 653.6103 699.4126 705.9136 713.3280 726.1514 740.3852 751.5675 760.5739 811.5882 832.0601 873.3047 915.6017 936.8333 952.8370 958.2289 983.9663 992.2242 1010.5886 1023.8006 1045.8423 1062.9001 1072.5359 1075.6601 1081.8934 1114.3054 1142.2946 1160.8913 1179.2157 1219.9289 1224.7262 1237.0131 1250.0023 1254.7751 1279.5027 1288.1621 1300.7586 1328.7903 1334.8293 1363.3756 1373.6081 1380.5430 1429.8832 1454.4840 1469.7557 1518.7395 1600.1417 1636.9241 2075.3037 2976.1581 3000.2015 3047.5848 3058.9313 3077.5695 3080.3061 3118.4916 3135.8902 3388.6295 3473.9878 3560.2712 3623.0905 8.7703 8.8139 12.1463 8.3718 6.0828 7.6897 8.4438 4.2664 3.7976 8.3646 3.8076 1.9721 6.4760 7.5901 4.6126 7.8790 6.4429 5.6436 5.5076 1.2432 5.0207 5.3252 4.8090 5.9586 8.7168 11.3634 9.1059 7.7651 9.6593 4.0141 10.2047 3.2163 3.0002 1.3930 3.4425 1.1201 6.1476 9.6938 5.7773 5.6963 9.7937 6.7367 7.3236 8.6198 10.2625 11.4158 5.2136 3.8312 3.9643 3.2028 3.2546 2.5850 5.8354 1.4040 5.7113 2.1954 1.2672 3.0339 3.7565 2.8097 3.7091 4.5612 2.5901 1.5189 6.3859 1.2145 1.3111 1.3370 1.8327 1.3537 2.1433 1.3035 1.3652 1.4624 1.4253 2.2706 1.3107 1.3617 2.5487 1.3412 4.5519 1.0947 1.0861 5.9698 8.5771 9.3476 13.8530 1.0844 1.0592 1.0664 1.0893 1.0907 1.1011 1.0959 1.1002 1.0676 1.0647 1.0664 1.0666 0.0004 0.0031 0.0123 0.0128 0.0130 0.0288 0.0414 0.0279 0.0294 0.0782 0.0435 0.0260 0.0943 0.1703 0.1273 0.2297 0.2502 0.2284 0.2382 0.0565 0.2678 0.3104 0.3018 0.4395 0.6510 0.9780 0.8029 0.7378 0.9469 0.4358 1.1874 0.3850 0.4653 0.2291 0.5862 0.1991 1.1970 2.2779 1.4270 1.4338 2.8227 1.9779 2.1956 2.6779 3.3145 3.7992 1.7769 1.4868 1.6171 1.4392 1.6075 1.3367 3.1214 0.7596 3.2580 1.2734 0.7625 1.8736 2.4208 1.8703 2.5139 3.1094 1.7862 1.1112 4.9094 0.9643 1.0742 1.1723 1.6196 1.2204 1.9731 1.2092 1.3168 1.4297 1.4208 2.3621 1.3760 1.4913 2.8333 1.5061 5.4833 1.3644 1.3823 8.1129 12.9392 14.7573 35.1525 5.6591 5.6173 5.8357 6.0055 6.0868 6.1555 6.2794 6.3743 7.2229 7.5708 7.9638 8.2491 3.1213 0.7735 1.4028 3.0160 2.3342 5.2332 1.2377 1.7980 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