Gaussian 09 GINC-KIMIK2101 CBGUSER 000160232 EM64L-G09RevD.01 5-Sep-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 288.1741999999998 0 1 AuxInfo=1/0/N:21,17,10,12,16,11,18,9,15,20,19,14,22,13,8,6,7,5,1,2,3,4/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,22.1/rA:38OO1OO1NN2NN2CCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s5s9;s5s10;s5s6s8;s6s7;s14;s8s15;s7;s7;s2s15;s18s19;s17;s3s4s20;s9;s10;s10;s11;s11;s12;s12;s1;s16;s17;s17;s18;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17257.inp" -scrdir="/scratch/" chk=000160232.chk nprocshared=8 mem=21GB #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 000160232 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 17 17 17 18 18 19 20 21 21 21 9 30 19 22 38 22 11 12 13 13 14 14 17 18 13 16 10 11 23 12 24 25 26 27 28 29 15 16 19 31 21 32 33 20 34 20 22 35 36 37 1.4236 0.9724 1.2241 1.3502 0.981 1.2189 1.4641 1.4604 1.3789 1.3487 1.357 1.419 1.4571 1.3807 1.3436 1.3456 1.5201 1.5295 1.0938 1.5294 1.094 1.0966 1.0954 1.0956 1.0952 1.0959 1.3986 1.3852 1.4813 1.0848 1.5148 1.0971 1.098 1.3388 1.0856 1.4852 1.4628 1.0951 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 22 11 11 12 13 14 14 17 13 1 1 1 10 10 11 9 9 9 12 12 24 5 5 5 9 9 26 5 5 5 10 10 28 5 5 6 6 6 7 14 14 16 8 8 15 7 7 7 21 21 32 7 7 20 2 2 15 18 18 19 17 17 17 35 35 36 3 3 4 1 3 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 30 38 12 13 13 14 17 18 18 16 10 11 23 11 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 6 8 8 7 15 15 16 19 19 15 31 31 21 32 33 32 33 33 20 34 34 15 20 20 19 22 22 35 36 37 36 37 37 4 20 20 107.4328 112.0617 111.8516 124.0634 124.0824 116.9617 116.3724 120.0897 123.5379 114.7661 109.2348 110.1615 108.2979 103.5441 113.3083 112.2147 103.3495 113.7967 109.8622 111.3395 109.5205 108.8371 103.8791 111.6329 109.2552 111.2881 110.7471 109.8989 103.8869 112.5286 109.9719 110.4089 110.8741 109.1051 116.3697 116.4777 127.1526 121.4501 120.0044 118.5455 117.9006 121.125 120.9743 123.2145 114.6429 122.1426 111.4856 112.2946 109.3658 110.3517 108.2901 104.7605 125.6942 112.6214 121.6844 121.4036 121.7968 116.7995 117.7461 118.6058 123.6481 111.1978 111.3602 110.3599 107.7232 108.046 108.018 125.7236 109.6797 124.5967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 38 38 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 14 14 13 13 17 17 18 18 14 14 14 18 18 18 14 14 17 17 16 16 13 13 1 1 1 11 11 11 23 23 23 1 1 1 10 10 10 23 23 23 9 9 9 24 24 24 25 25 25 6 6 7 7 14 14 19 19 14 14 16 16 7 7 7 32 32 32 33 33 33 7 7 34 34 2 2 15 15 18 18 19 19 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 13 13 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 10 11 23 4 20 9 26 27 9 26 27 10 28 29 10 28 29 6 8 6 8 5 8 7 15 6 15 6 15 21 32 33 21 32 33 20 34 20 34 5 6 15 31 12 24 25 12 24 25 12 24 25 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 16 19 16 19 8 31 8 31 2 20 2 20 35 36 37 35 36 37 35 36 37 19 22 19 22 18 22 18 22 3 4 3 4 63.866 176.9662 -59.9667 -0.0057 179.9831 -10.5344 -130.5546 107.6839 168.9075 48.8872 -72.8742 -12.4513 -131.8869 106.2589 168.107 48.6713 -73.1829 0.6172 -179.3722 179.9918 0.0024 -179.9852 0.003 -179.9941 -0.0005 0.0175 -179.9762 179.955 -0.0387 -90.0068 34.4193 150.2678 90.0581 -145.5158 -29.6673 0.035 -179.8997 179.9678 0.0331 179.9795 -0.0086 0.0122 179.9925 80.404 -40.4863 -162.7965 -36.9533 -157.8436 79.8462 -158.7724 80.3374 -41.9728 -87.3968 32.857 155.4193 29.3103 149.5641 -87.8736 151.8585 -87.8877 34.6745 30.4091 151.2798 -87.6797 152.9519 -86.1773 34.8631 -86.6312 34.2395 155.2799 0.004 -179.9817 179.9978 0.0121 -0.0104 -179.9893 179.9754 -0.0035 -179.92 0.0187 0.0947 -179.9666 -58.3502 61.8002 -178.2396 176.1392 -63.7103 56.2498 62.0094 -177.8402 -57.88 -0.0023 179.9942 179.927 -0.0766 179.9146 -0.0817 -0.0239 179.9798 150.0172 -29.9939 -29.9866 150.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11455 LenP2D= 36525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.08D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00465 0.00573 0.00616 0.00909 0.00939 0.01103 0.01307 0.01422 0.01587 0.01710 0.01817 0.01969 0.02002 0.02200 0.02318 0.02323 0.02357 0.02406 0.02414 0.02698 0.03225 0.04313 0.04447 0.04663 0.04760 0.05056 0.05203 0.05392 0.05641 0.05710 0.05823 0.05858 0.05924 0.06033 0.06851 0.06933 0.07306 0.08240 0.08317 0.09298 0.09571 0.10272 0.12788 0.13109 0.14801 0.15895 0.16001 0.16003 0.16034 0.16078 0.16226 0.19765 0.21879 0.22061 0.22650 0.23303 0.24271 0.24740 0.24938 0.24987 0.24993 0.24998 0.25030 0.25103 0.25352 0.25731 0.27234 0.27950 0.29064 0.29586 0.30877 0.32626 0.33860 0.34027 0.34074 0.34086 0.34140 0.34187 0.34212 0.34223 0.34244 0.34297 0.34323 0.34368 0.34591 0.35119 0.35355 0.35461 0.35770 0.36458 0.38083 0.41032 0.41577 0.43061 0.45919 0.47403 0.47961 0.50762 0.51377 0.52352 0.53015 0.53806 0.55125 0.55264 0.57706 0.89280 0.94705 RFO step: Lambda=-3.34573522D-07. 1 2 3 0.00145088 0.00000171 0.00000000 0.00000175 0.00000126 0.00000126 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 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 2.79018 1.87230 2.40481 2.62679 1.88469 2.39077 2.79780 2.80342 2.57406 2.60281 2.56764 2.66405 2.81771 2.59873 2.63505 2.55125 2.92822 2.90921 2.09337 2.92032 2.08589 2.09025 2.08437 2.09067 2.08092 2.09058 2.69505 2.69144 2.81191 2.06953 2.91113 2.08121 2.08659 2.63268 2.06943 2.80712 2.80625 2.08717 2.08428 2.08801 1.90590 1.87938 1.97212 2.15008 2.15950 2.02415 2.09946 2.08111 2.10145 2.02009 1.95214 1.84504 1.92436 1.81668 1.96589 1.95394 1.81115 1.96757 1.90971 1.96422 1.92342 1.88699 1.81245 1.94204 1.93141 1.93121 1.95740 1.88954 1.78666 1.92560 1.92008 1.99197 1.95259 1.88546 2.05121 2.03946 2.19252 2.05116 2.15927 2.07275 2.00533 2.16154 2.11632 2.16501 2.05107 2.06710 1.95813 1.86979 1.87335 1.92137 1.93868 1.90006 2.18433 2.03184 2.06700 2.11286 2.19900 1.97132 2.09525 1.98877 2.19917 1.94489 1.92939 1.91574 1.89712 1.88701 1.88829 2.11300 2.00100 2.16919 1.06274 3.02900 -1.13912 -0.00207 3.14124 -0.08632 -2.16431 2.01730 2.99883 0.92084 -1.18073 -0.30113 -2.42768 1.77697 2.89726 0.77071 -1.30782 0.03952 -3.10496 3.11863 -0.02585 -3.14117 0.00359 -3.14101 -0.00309 -0.04556 3.09952 -3.13562 0.00946 -1.50532 0.60517 2.64348 1.58415 -2.58856 -0.55025 -0.01234 3.13462 -3.10235 0.04461 -3.13790 0.00055 -0.00549 3.13855 1.35607 -0.77408 -2.87447 -0.62783 -2.75798 1.42482 -2.74812 1.40491 -0.69547 -1.62034 0.46504 2.57685 0.43885 2.52423 -1.64715 2.56707 -1.63073 0.48107 0.56077 2.64131 -1.49432 2.69315 -1.50949 0.63806 -1.48233 0.59821 2.74577 -0.00121 3.13976 3.13666 -0.00555 0.00582 -3.13824 -3.13517 0.00396 -3.13745 0.00336 0.00349 -3.13889 -1.04042 1.07128 -3.13025 -3.12090 -1.00919 1.07246 1.05640 -3.11508 -1.03343 0.01030 -3.13119 -3.13676 0.00494 3.13550 -0.00621 -0.00526 3.13622 3.12797 -0.01185 -0.01352 3.12986 -0.00004 -0.00004 0.00008 0.00003 0.00001 -0.00008 -0.00003 0.00007 -0.00005 0.00001 0.00005 0.00000 0.00011 -0.00002 0.00002 -0.00011 -0.00001 -0.00007 -0.00003 -0.00010 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00010 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00010 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 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0.00012 -0.00022 -0.00019 0.00003 -0.00016 -0.00007 0.00010 0.00030 -0.00019 -0.00002 0.00021 0.00005 -0.00040 0.00035 -0.00006 0.00010 -0.00003 0.00002 -0.00022 -0.00003 0.00014 0.00005 0.00005 -0.00022 0.00007 0.00015 0.00346 0.00333 0.00356 -0.00020 0.00000 -0.00228 -0.00267 -0.00257 -0.00032 -0.00071 -0.00062 0.00220 0.00223 0.00253 0.00022 0.00025 0.00055 -0.00151 -0.00005 0.00066 0.00212 0.00123 -0.00036 -0.00070 -0.00005 0.00020 -0.00042 0.00048 -0.00014 0.00006 -0.00012 0.00016 -0.00022 -0.00041 -0.00012 -0.00038 -0.00053 -0.00009 -0.00025 -0.00088 0.00071 -0.00066 0.00009 -0.00005 0.00005 0.00029 -0.00011 0.00000 0.00024 -0.00007 0.00003 0.00028 0.00141 0.00151 0.00150 0.00131 0.00141 0.00140 0.00117 0.00127 0.00126 -0.00121 -0.00128 -0.00121 -0.00146 -0.00152 -0.00145 -0.00145 -0.00152 -0.00145 0.00008 0.00037 0.00073 0.00103 0.00031 -0.00045 0.00002 -0.00074 -0.00094 -0.00131 -0.00063 -0.00100 -0.00021 -0.00017 -0.00027 -0.00008 -0.00004 -0.00014 -0.00047 -0.00043 -0.00053 0.00001 -0.00014 0.00016 0.00001 0.00039 0.00056 0.00078 0.00095 -0.00210 -0.00189 -0.00226 -0.00205 2.79008 1.87226 2.40503 2.62692 1.88471 2.39070 2.79769 2.80373 2.57384 2.60305 2.56773 2.66394 2.81808 2.59883 2.63510 2.55105 2.92829 2.90890 2.09332 2.92004 2.08583 2.09023 2.08430 2.09071 2.08095 2.09045 2.69514 2.69140 2.81146 2.06956 2.91116 2.08117 2.08646 2.63252 2.06934 2.80692 2.80624 2.08709 2.08423 2.08799 1.90579 1.87926 1.97214 2.15029 2.15938 2.02407 2.09940 2.08127 2.10134 2.02013 1.95205 1.84519 1.92445 1.81654 1.96581 1.95401 1.81137 1.96729 1.90974 1.96415 1.92360 1.88693 1.81245 1.94198 1.93145 1.93157 1.95713 1.88948 1.78680 1.92549 1.91990 1.99193 1.95288 1.88537 2.05111 2.03960 2.19247 2.05117 2.15929 2.07272 2.00529 2.16133 2.11657 2.16511 2.05119 2.06688 1.95793 1.86982 1.87319 1.92130 1.93878 1.90036 2.18414 2.03182 2.06722 2.11291 2.19860 1.97167 2.09519 1.98886 2.19914 1.94492 1.92917 1.91570 1.89726 1.88706 1.88834 2.11278 2.00107 2.16934 1.06620 3.03233 -1.13557 -0.00227 3.14124 -0.08860 -2.16697 2.01473 2.99851 0.92013 -1.18135 -0.29892 -2.42545 1.77950 2.89749 0.77096 -1.30727 0.03802 -3.10501 3.11930 -0.02373 -3.13994 0.00323 3.14148 -0.00314 -0.04536 3.09910 -3.13514 0.00932 -1.50526 0.60504 2.64364 1.58392 -2.58896 -0.55037 -0.01272 3.13409 -3.10244 0.04437 -3.13878 0.00125 -0.00615 3.13864 1.35602 -0.77404 -2.87418 -0.62794 -2.75799 1.42506 -2.74819 1.40495 -0.69519 -1.61893 0.46656 2.57835 0.44015 2.52564 -1.64575 2.56823 -1.62946 0.48233 0.55956 2.64003 -1.49553 2.69170 -1.51102 0.63661 -1.48378 0.59669 2.74432 -0.00114 3.14013 3.13740 -0.00452 0.00613 -3.13869 -3.13515 0.00322 -3.13839 0.00205 0.00286 -3.13989 -1.04063 1.07111 -3.13051 -3.12097 -1.00923 1.07232 1.05593 -3.11551 -1.03396 0.01031 -3.13133 -3.13659 0.00495 3.13589 -0.00565 -0.00448 3.13716 3.12587 -0.01374 -0.01577 3.12780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000027 0.009380 0.001451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.531360e-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 R37 R38 R39 R40 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 17 17 17 18 18 19 20 21 21 21 9 30 19 22 38 22 11 12 13 13 14 14 17 18 13 16 10 11 23 12 24 25 26 27 28 29 15 16 19 31 21 32 33 20 34 20 22 35 36 37 1.4765 0.9908 1.2726 1.39 0.9973 1.2651 1.4805 1.4835 1.3621 1.3773 1.3587 1.4098 1.4911 1.3752 1.3944 1.3501 1.5495 1.5395 1.1078 1.5454 1.1038 1.1061 1.103 1.1063 1.1012 1.1063 1.4262 1.4243 1.488 1.0951 1.5405 1.1013 1.1042 1.3932 1.0951 1.4855 1.485 1.1045 1.103 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 22 11 11 12 13 14 14 17 13 1 1 1 10 10 11 9 9 9 12 12 24 5 5 5 9 9 26 5 5 5 10 10 28 5 5 6 6 6 7 14 14 16 8 8 15 7 7 7 21 21 32 7 7 20 2 2 15 18 18 19 17 17 17 35 35 36 3 3 4 1 3 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 30 38 12 13 13 14 17 18 18 16 10 11 23 11 23 23 12 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 6 8 8 7 15 15 16 19 19 15 31 31 21 32 33 32 33 33 20 34 34 15 20 20 19 22 22 35 36 37 36 37 37 4 20 20 109.2002 107.6803 112.9943 123.1907 123.7304 115.9752 120.2903 119.239 120.4043 115.7425 111.8494 105.713 110.2577 104.0879 112.6371 111.9524 103.7713 112.7337 109.4182 112.5416 110.2036 108.1163 103.846 111.2708 110.6618 110.6504 112.1507 108.2626 102.368 110.3288 110.0127 114.1315 111.8754 108.0288 117.5257 116.8522 125.6219 117.5228 123.7168 118.7601 114.8968 123.8468 121.2564 124.0458 117.5178 118.4363 112.1924 107.1311 107.3348 110.0861 111.0783 108.8655 125.1531 116.4157 118.4306 121.0582 125.9932 112.9485 120.0489 113.948 126.003 111.4342 110.5458 109.7636 108.697 108.1174 108.191 121.0657 114.6488 124.2855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 30 30 30 38 38 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 14 14 13 13 17 17 18 18 14 14 14 18 18 18 14 14 17 17 16 16 13 13 1 1 1 11 11 11 23 23 23 1 1 1 10 10 10 23 23 23 9 9 9 24 24 24 25 25 25 6 6 7 7 14 14 19 19 14 14 16 16 7 7 7 32 32 32 33 33 33 7 7 34 34 2 2 15 15 18 18 19 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 22 22 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 13 13 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 10 11 23 4 20 9 26 27 9 26 27 10 28 29 10 28 29 6 8 6 8 5 8 7 15 6 15 6 15 21 32 33 21 32 33 20 34 20 34 5 6 15 31 12 24 25 12 24 25 12 24 25 5 26 27 5 26 27 5 26 27 5 28 29 5 28 29 5 28 29 16 19 16 19 8 31 8 31 2 20 2 20 35 36 37 35 36 37 35 36 37 19 22 19 22 18 22 18 22 3 4 3 60.8907 173.5491 -65.267 -0.1184 179.9799 -4.9457 -124.0055 115.583 171.8203 52.7605 -67.6509 -17.2532 -139.0957 101.813 166.001 44.1585 -74.9328 2.2646 -177.9009 178.6845 -1.4809 -179.9758 0.2058 180.0336 -0.1771 -2.6102 177.5897 -179.658 0.5418 -86.2484 34.6735 151.46 90.7648 -148.3133 -31.5268 -0.7071 179.6005 -177.7515 2.5561 -179.7883 0.0312 -0.3144 179.8259 77.6971 -44.3516 -164.6947 -35.972 -158.0207 81.6362 -157.4556 80.4956 -39.8474 -92.8388 26.6451 147.6425 25.1441 144.6279 -94.3746 147.082 -93.4342 27.5633 32.1299 151.336 -85.6182 154.3062 -86.4876 36.5582 -84.931 34.2751 157.3209 -0.0694 179.8949 179.7175 -0.3182 0.3336 -179.8079 -179.6318 0.2267 -179.7624 0.1924 0.1998 -179.8454 -59.6117 61.38 -179.35 -178.8143 -57.8225 61.4475 60.5273 -178.481 -59.211 0.5903 -179.4038 -179.723 0.283 179.6509 -0.3558 -0.3012 179.692 179.2192 -0.6789 -0.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,17,10,12,16,11,18,9,15,20,19,14,22,13,8,6,7,5,1,2,3,4/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,22.1/rA:38OO1OO1NN2NN2CCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s5s9;s5s10;s5s6s8;s6s7;s14;s8s15;s7;s7;s2s15;s18s19;s17;s3s4s20;s9;s10;s10;s11;s11;s12;s12;s1;s16;s17;s17;s18;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.927136 0.000000 10.941274 2.635428 0.000000 10.927267 4.087467 2.287020 0.000000 3.042532 6.244278 8.272841 8.619512 0.000000 4.781808 4.747456 6.337565 6.414595 2.317815 0.000000 6.977490 4.066526 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0.72768 0.66809 0.93560 0.91716 0.88148 0.22813 0.19732 0.13545 1.17447 0.81385 0.80337 0.19065 0.93301 0.81299 0.76197 0.16836 0.09310 0.16039 0.52532 0.24067 0.51662 0.23995 0.51636 0.26058 0.51107 0.22172 0.51669 0.25893 0.51597 0.23238 0.51658 0.23980 0.49897 0.15777 0.51487 0.19303 0.51082 0.23001 0.51772 0.26200 0.51537 0.20416 0.51394 0.25623 0.51191 0.23502 0.51304 0.26344 0.48028 0.14025 -6.5318 3.5778 2.9199 7.9994 -104.3864 -128.9427 -128.3936 3.7875 1.3146 3.2837 16.1878 -8.3685 -7.8194 3.7875 1.3146 3.2837 -204.4303 26.6439 2.1860 -3.1791 -64.6136 46.4898 11.8637 -7.9808 11.8895 -3.2851 -6857.9418 -1881.6208 -305.3947 -409.5733 271.8264 56.2874 17.9426 -9.2624 10.7843 -1874.0909 -1517.5187 -372.2048 64.1056 7.6554 4.6024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,17,10,12,16,11,18,9,15,20,19,14,22,13,8,6,7,5,1,2,3,4/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,22.1/rA:38OO1OO1NN2NN2CCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s5s9;s5s10;s5s6s8;s6s7;s14;s8s15;s7;s7;s2s15;s18s19;s17;s3s4s20;s9;s10;s10;s11;s11;s12;s12;s1;s16;s17;s17;s18;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.070318 0.000000 11.112360 2.791975 0.000000 10.971131 4.372835 2.312517 0.000000 3.090287 6.337688 8.507912 8.618869 0.000000 4.815860 4.860974 6.542490 6.356922 2.342344 0.000000 6.949779 4.204755 4.867697 4.141872 4.709374 2.367247 0.000000 5.170852 4.236377 6.721607 7.353275 2.348536 2.465498 4.195733 0.000000 1.476501 8.692493 10.752959 10.616586 2.377585 4.284329 6.519351 4.684841 0.000000 2.506818 8.473851 10.788621 10.958896 2.360306 4.655539 7.010264 4.266107 1.549549 0.000000 2.404422 7.440624 9.339646 9.106636 1.480535 2.809628 4.993794 3.743956 1.539486 2.435659 0.000000 3.056152 7.051848 9.471069 9.834211 1.483506 3.740776 6.082783 2.815944 2.435022 1.545369 2.471590 0.000000 4.261226 5.005553 7.148086 7.340324 1.362132 1.377347 3.608641 1.394407 3.693076 3.672844 2.501072 2.510052 0.000000 6.096116 3.716277 5.190811 5.059789 3.559810 1.358734 1.409754 2.785991 5.630934 5.903754 4.168012 4.829711 2.320035 0.000000 6.851306 2.405702 4.405440 4.907730 4.116224 2.455881 2.440499 2.450343 6.415279 6.387741 5.085627 5.086265 2.754123 1.426158 0.000000 6.367264 2.886342 5.418107 6.245319 3.556797 2.784663 3.701522 1.350066 5.926379 5.601523 4.824526 4.165735 2.324290 2.402630 1.424251 0.000000 6.692676 5.694902 6.141289 4.980731 4.946376 2.791490 1.491066 5.109418 6.283313 7.064028 4.776596 6.418634 4.168642 2.516175 3.814236 4.917807 0.000000 8.253008 3.686188 3.654050 2.772586 5.933404 3.622735 1.375188 5.016242 7.855485 8.264574 6.339048 7.232038 4.722612 2.402593 2.768135 4.188941 2.487957 0.000000 8.296231 1.272571 2.938616 3.805161 5.603907 3.827923 2.933236 3.798755 7.897631 7.862886 6.545443 6.532474 4.241900 2.571380 1.487997 2.538086 4.423201 2.493994 0.000000 8.883602 2.459252 2.420582 2.433613 6.353688 4.224373 2.457267 4.928444 8.494488 8.686116 7.033367 7.482627 5.027208 2.867396 2.478789 3.815635 3.804602 1.393152 1.485463 0.000000 6.421923 6.400739 6.812069 5.590025 5.294150 3.406128 2.516278 5.657264 6.347118 7.324017 4.966952 6.722568 4.670250 3.322617 4.557670 5.562227 1.540503 3.339674 5.173959 4.574959 0.000000 10.334551 3.111017 1.390038 1.265142 7.838672 5.690858 3.732185 6.347730 9.967901 10.169284 8.495807 8.954683 6.510159 4.339274 3.904885 5.159229 4.881022 2.413632 2.646740 1.485003 5.565489 0.000000 2.130691 9.571178 11.527352 11.248295 3.305793 4.999512 7.113786 5.639237 1.107766 2.224772 2.207314 3.409722 4.575319 6.356832 7.249852 6.851109 6.696124 8.476660 8.720212 9.218354 6.786819 10.674840 0.000000 2.701482 9.267327 11.672608 11.929466 3.320941 5.651043 8.015367 5.031082 2.222938 1.103806 3.407607 2.216843 4.600032 6.875602 7.274696 6.381130 8.084464 9.254115 8.735072 9.625443 8.245327 11.106563 2.740432 0.000000 3.436465 8.696029 10.975036 11.131935 2.819957 4.933716 7.218686 4.596081 2.182717 1.106113 2.849216 2.189138 4.019443 6.149076 6.636437 5.879732 7.259142 8.460080 8.086172 8.888068 7.713945 10.355132 2.447161 1.789181 0.000000 2.425743 7.450938 9.163321 8.767014 2.143234 2.742407 4.668730 4.101496 2.187310 3.342151 1.103003 3.247166 2.799199 4.028215 5.081007 5.024051 4.288089 6.016258 6.476909 6.816463 4.177331 8.241751 2.781325 4.182914 3.899561 0.000000 3.329217 7.593873 9.331287 8.959061 2.138193 2.897511 4.856001 4.167907 2.208696 2.998394 1.106333 3.187789 2.884448 4.195612 5.226110 5.126340 4.500565 6.206267 6.633486 6.994541 4.939613 8.423250 2.420626 4.040742 3.013371 1.790363 0.000000 4.140955 6.730364 9.264541 9.827044 2.132704 4.068102 6.299961 2.609265 3.394063 2.234321 3.320573 1.101175 2.747421 4.973078 4.985710 3.895531 6.818652 7.341536 6.355982 7.431829 7.308126 8.870473 4.253198 2.788169 2.452803 4.166857 3.812704 0.000000 2.990666 7.131168 9.604737 10.060779 2.132599 4.166749 6.431633 3.021117 2.914646 2.210431 3.077976 1.106286 2.933950 5.159612 5.299372 4.306262 6.826647 7.524372 6.693210 7.699793 6.931513 9.149160 3.975500 2.465697 3.093812 3.571497 3.991596 1.786202 0.000000 0.990780 9.878859 12.006701 11.932162 3.863261 5.753198 7.924305 5.879453 2.030739 2.700829 3.279096 3.496375 5.091555 7.030116 7.715083 7.124972 7.681684 9.220715 9.164207 9.812806 7.396086 11.268448 2.433099 2.490147 3.619033 3.406400 4.134926 4.514578 3.331686 0.000000 7.182606 2.565950 5.325282 6.538291 4.438295 3.879804 4.599317 2.094816 6.777478 6.277170 5.792660 4.784816 3.319727 3.402232 2.171015 1.095149 5.907572 4.854316 2.735329 4.188749 6.543551 5.351585 7.731764 6.955382 6.541997 6.037274 6.126996 4.341726 4.819999 7.869604 0.000000 6.018309 6.133455 6.898751 5.899563 4.287427 2.408875 2.098481 4.833492 5.448609 6.249574 3.955303 5.765438 3.719515 2.620219 4.016850 4.895198 1.101328 3.308514 4.890505 4.515353 2.179773 5.704215 5.769997 7.297373 6.358330 3.595310 3.523450 6.186353 6.299755 6.991954 5.946646 0.000000 7.699221 6.121504 6.121607 4.636092 5.940687 3.783177 2.103231 6.033786 7.223430 8.009829 5.725579 7.412516 5.152045 3.354638 4.515722 5.726827 1.104174 2.591707 4.864785 3.969416 2.194504 4.783331 7.544895 9.054311 8.116100 5.278929 5.313723 7.757074 7.876965 8.683246 6.658696 1.794030 0.000000 8.960223 4.589731 3.928761 2.363809 6.812266 4.471089 2.104835 6.072780 8.582332 9.113047 7.052504 8.168509 5.673214 3.375718 3.862851 5.282464 2.635221 1.095097 3.481963 2.143083 3.372099 2.547970 9.123590 10.120087 9.291166 6.647220 6.843433 8.330828 8.478209 9.943138 5.941519 3.592334 2.320206 0.000000 7.292230 6.276747 6.343711 5.002016 6.132879 4.143941 2.795296 6.185558 7.316481 8.242062 5.945892 7.523025 5.374573 3.757323 4.773133 5.891207 2.199220 3.176771 5.103793 4.324329 1.104482 5.097735 7.815829 9.136753 8.676420 5.138093 5.985282 8.068777 7.637867 8.254902 6.774018 3.105880 2.560764 3.023839 0.000000 5.498778 6.305525 7.109817 6.198222 4.554501 2.947971 2.794782 5.034989 5.570231 6.544176 4.265186 5.913647 4.030551 3.128274 4.318528 5.102152 2.186842 3.790270 5.143430 4.841639 1.102954 5.980819 6.111682 7.402276 7.051691 3.389908 4.457525 6.577207 6.014221 6.462823 6.092804 2.513078 3.108027 4.083855 1.793712 0.000000 6.556775 7.478124 7.793339 6.390380 5.819789 4.159936 3.463459 6.513365 6.500431 7.640525 5.220001 7.245048 5.399397 4.278973 5.584914 6.541732 2.178335 4.280701 6.237840 5.582653 1.104928 6.500222 6.779129 8.546931 8.000904 4.374403 5.097809 7.910416 7.497569 7.502650 7.556016 2.525447 2.527407 4.146555 1.788779 1.788375 0.000000 12.045403 3.755771 0.997334 2.349568 9.473592 7.457731 5.647047 7.717108 11.695895 11.764971 10.264055 10.459418 8.116682 6.099965 5.384531 6.415419 6.822144 4.352079 3.928367 3.261314 7.454630 1.941379 12.451520 12.657315 11.943026 10.055554 10.227997 10.258356 10.592404 12.949624 6.306368 7.634094 6.683306 4.414775 6.897875 7.834979 8.387183 0.000000 0.6477647 0.1364279 0.1161021 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= 238 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11420 LenP2D= 36302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.28D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.21260548693 -1061.24309875160 -0.030493264669 -1061.02931805404 0.213780697556 -1060.55718898376 0.472129070280 -1060.55730667752 -0.000117693755 -1060.67275028653 -0.115443609011 -1060.48852340595 0.184226880578 -1056.80019650044 3.688326905509 -1061.39759637579 -4.597399875352 -1061.38344708250 0.014149293291 -1061.61650438533 -0.233057302828 -1061.65654451553 -0.040040130200 -1061.66172537969 -0.005180864159 -1061.66292700284 -0.001201623148 -1061.66312898996 -0.000201987125 -1061.66313939993 -0.000010409966 -1061.66314026273 -0.000000862802 -1061.66314075121 -0.000000488476 -1061.66314083413 -0.000000082925 -1061.66314085035 -0.000000016214 -1061.66314085236 -0.000000002015 -1061.66314085260 -0.000000000237 -1061.66314085266 -0.000000000060 -1061.66314085269 -0.000000000031 -1061.66314085 24 1.058345468573e+03 -6.075558176005e+03 2.158359249855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56979185e+00 1.40760952e+00 1.14877146e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013277538 0.011945610 -0.029517609 0.018972670 -0.066519420 -0.015687234 0.010727546 -0.024754477 0.013090796 0.039517227 0.043503834 -0.014433764 0.012949623 -0.001732647 0.000761137 0.017867372 0.032080523 0.005651588 -0.025350840 -0.022332063 0.005152630 0.006731128 -0.029293167 -0.005785928 -0.002019290 0.001552241 0.017424207 0.000612459 -0.006135902 0.009866796 -0.000445436 0.003570226 -0.004450678 -0.003278492 -0.012102325 -0.001639936 -0.043279432 0.019327796 0.004856701 -0.004995707 0.007026930 0.000368359 0.037314958 0.006439955 -0.000914270 -0.017642603 -0.021872792 -0.002882590 0.006668899 0.021192003 0.008822283 -0.019241160 0.045986607 0.006555325 -0.009034688 0.037756192 0.009877993 -0.013000762 -0.027560301 -0.004096613 -0.004259344 0.003740183 -0.009479707 -0.038061230 -0.019939229 0.004684380 -0.002528357 0.005404357 0.011127564 -0.006195988 -0.001239410 -0.001277176 -0.002084193 -0.001503412 0.006247019 0.002352626 0.003949440 -0.001188790 0.000564027 0.006975759 0.006038364 0.006178542 -0.004455020 -0.000511212 0.000955476 -0.004307197 -0.005779566 -0.014148414 -0.002643222 -0.007249091 0.008636181 -0.003802249 -0.000961632 -0.003065917 -0.009379961 -0.001417766 0.007455698 0.000107573 0.003344836 0.006798896 0.004516910 0.000112864 0.005409116 0.001355757 -0.003215789 -0.004300269 -0.002787141 -0.002466017 -0.002724672 0.006245381 0.000917591 0.012666811 -0.000317340 -0.001945065 0.066519420 0.015846907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.69346387549 -1061.69349467327 -0.000030797778 -1061.69349323403 0.000001439244 -1061.69349497020 -0.000001736175 -1061.69349500738 -0.000000037174 -1061.69349504523 -0.000000037848 -1061.69349504759 -0.000000002362 -1061.69349504769 -0.000000000106 -1061.69349504769 -0.000000000001 -1061.69349505 9 1.056888117688e+03 -6.029216886846e+03 2.136071494369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796907 -18.777119 -18.750040 -18.723681 -14.082691 -14.044487 -14.013530 -14.008926 -10.029463 -10.012561 -10.004942 -9.979278 -9.977307 -9.974346 -9.957704 -9.953290 -9.947107 -9.944143 -9.929465 -9.923807 -9.923627 -9.905060 -1.005427 -0.951679 -0.945682 -0.923389 -0.921206 -0.917186 -0.870416 -0.826694 -0.758751 -0.749601 -0.712779 -0.698875 -0.690672 -0.642705 -0.627297 -0.607195 -0.579499 -0.566520 -0.555821 -0.546499 -0.516613 -0.499969 -0.486948 -0.478778 -0.469676 -0.446037 -0.439826 -0.432539 -0.425220 -0.410513 -0.409234 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15.953918 15.957087 15.958388 15.952743 15.951245 15.956414 15.956968 2.496421 1.979146 2.298880 2.075667 2.691914 2.580469 1.871747 2.092763 1.635553 1.650829 1.758156 1.619004 1.533375 1.705421 1.701223 1.592673 1.649823 1.658877 1.732521 1.632797 1.459937 1.507225 1.371749 1.551991 1.504563 1.489786 1.289580 1.311518 1.310126 1.796023 1.390877 1.360478 1.602733 1.539043 1.626874 1.690790 1.334737 1.566768 1.383192 1.237789 1.331913 1.395026 1.420222 2.070033 1.188405 1.522481 2.231475 1.979974 1.546919 1.446864 1.962780 2.349321 2.222691 2.455826 1.921387 1.864628 1.804576 2.415863 1.749555 1.916337 1.980931 2.116766 1.400492 2.104997 1.655664 1.419393 1.597875 1.317266 1.727602 1.560236 1.071268 1.285301 1.559483 1.699402 1.952159 1.581112 1.473050 1.346128 1.595343 1.291717 1.661900 1.179423 1.607788 2.044577 1.595724 1.527352 1.554104 1.605570 1.515036 1.842035 1.592543 2.047482 1.320817 1.532217 1.580007 1.749990 1.542823 1.389979 1.553855 1.659803 1.797222 1.396833 1.470731 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57.399744 57.407665 57.391073 57.394941 57.394406 57.375041 57.402784 57.396454 57.383408 80.070396 80.072038 80.072811 80.069077 105.852880 105.849960 105.841395 105.843432 1.056888117688D+03 PT4369.800S Tue Sep 5 18:12:40 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.416629 -0.192749 -0.370026 -0.236502 -0.105129 -0.068995 -0.141312 -0.013104 -0.145547 -0.524580 -0.385187 -0.343965 -0.001743 0.115266 0.151992 -0.410916 -0.363813 -0.317170 0.075455 0.117743 -0.679450 0.087824 0.234009 0.243430 0.223054 0.267213 0.224384 0.251645 0.243623 0.343253 0.292101 0.259175 0.220280 0.280476 0.229830 0.253071 0.223523 0.379471 0.00000 -14.04449 -14.01353 -14.00893 -10.02946 -10.01256 -10.00494 -9.97928 -9.97731 -9.97435 -9.95770 -9.95329 -9.94711 -9.94414 -9.92946 -9.92381 -9.92363 -9.90506 -1.00543 -0.95168 -0.94568 -0.92339 -0.92121 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79691 -18.77712 -18.75004 -18.72368 -14.08269 -14.04449 -14.01353 -14.00893 -10.02946 -10.01256 -10.00494 -9.97928 -9.97731 -9.97435 -9.95770 -9.95329 -9.94711 -9.94414 -9.92946 -9.92381 -9.92363 -9.90506 -1.00543 -0.95168 -0.94568 -0.92339 -0.92121 -0.91719 -0.87042 -0.82669 -0.75875 -0.74960 -0.71278 -0.69888 -0.69067 -0.64270 -0.62730 -0.60719 -0.57950 -0.56652 -0.55582 -0.54650 -0.51661 -0.49997 -0.48695 -0.47878 -0.46968 -0.44604 -0.43983 -0.43254 -0.42522 -0.41051 -0.40923 -0.40341 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85945 0.94734 0.91808 1.08182 1.32290 1.02659 0.30990 0.52357 0.31938 1.13254 0.85915 0.97603 0.86518 1.30654 1.06555 0.99257 0.42203 0.24661 0.35827 1.13241 0.85928 0.96041 0.89495 1.03297 1.14576 1.25645 0.23624 0.36224 0.50137 1.13252 0.85919 0.97200 0.86073 1.22426 1.10738 1.04608 0.38517 0.30670 0.39379 1.15916 0.83106 0.82340 0.67934 0.96313 0.95282 1.17281 0.05551 0.07694 0.39109 1.15961 0.83039 0.87074 0.75764 0.94007 1.09672 0.93115 -0.05619 0.23819 0.32438 1.15918 0.83099 0.82681 0.72153 0.98509 0.98111 1.12104 0.02507 0.09352 0.39331 1.15975 0.83029 0.88652 0.75424 1.02787 1.02307 0.87782 0.05912 0.13156 0.29983 1.17448 0.81408 0.74230 0.58258 0.90345 0.90234 0.72761 0.14896 0.11424 0.01921 1.17429 0.81419 0.72528 0.63870 0.89449 0.85130 0.92275 0.15264 0.07033 0.26186 1.17431 0.81418 0.73818 0.61985 0.85772 0.81724 0.96794 0.05614 0.08527 0.23812 1.17433 0.81425 0.73717 0.62316 0.80240 0.86790 0.96152 0.04109 0.10569 0.20975 1.17437 0.81430 0.78188 0.26230 0.87576 0.87440 0.80390 -0.01177 0.21232 0.19282 1.17435 0.81386 0.76934 0.28825 0.87779 0.88856 0.79893 -0.04859 0.14219 0.19315 1.17424 0.81388 0.74510 0.44488 0.92104 0.89174 0.83523 -0.14191 -0.10347 0.25946 1.17445 0.81396 0.77038 0.56025 0.87802 0.98495 0.70798 0.13901 0.17884 0.18527 1.17432 0.81424 0.73815 0.63629 0.95707 0.75533 0.92064 0.14800 0.06777 0.12185 1.17441 0.81390 0.76488 0.52946 0.84382 0.98893 0.74639 0.11869 0.12853 0.19403 1.17451 0.81373 0.77726 0.35226 0.90444 0.87057 0.73186 0.05996 0.05275 0.17492 1.17426 0.81392 0.74184 0.49265 0.88154 0.90499 0.84636 -0.05257 -0.17497 0.25450 1.17424 0.81438 0.72649 0.68136 0.93140 0.91305 0.86858 0.22717 0.19729 0.13404 1.17461 0.81385 0.80269 0.24745 0.91182 0.80128 0.73389 0.15351 0.07834 0.17728 0.51741 0.25361 0.51190 0.24978 0.51117 0.26357 0.50747 0.22274 0.51163 0.26120 0.51121 0.22673 0.51182 0.24560 0.48952 0.17033 0.50942 0.20360 0.50897 0.23712 0.51459 0.26630 0.50603 0.20023 0.50968 0.26120 0.50821 0.24167 0.50834 0.26781 0.47452 0.14827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.441410 -0.224460 -0.382086 -0.287832 -0.105270 -0.092697 -0.137669 -0.050062 -0.129251 -0.505840 -0.368946 -0.337252 0.019715 0.102174 0.159825 -0.393119 -0.333667 -0.303029 0.087732 0.117487 -0.667987 0.105284 0.228974 0.238314 0.225265 0.269787 0.227173 0.262062 0.242586 0.340145 0.286987 0.253906 0.219112 0.293742 0.229123 0.250123 0.223848 0.377212 0.00000 -3.17055040e+00 1.65856572e+00 7.26513509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0587 4.2157 1.8466 9.2804 -106.4473 -131.8886 -127.9789 7.2740 -4.3872 1.3288 15.6577 -9.7837 -5.8740 7.2740 -4.3872 1.3288 -228.2099 38.3119 -10.3908 -19.6299 -51.0453 -1.8583 9.5603 -5.4152 6.6670 -14.1815 -6927.5630 -1965.2020 -303.0489 -293.2187 -26.2392 104.9971 4.5998 -37.9166 0.0508 -2008.1042 -1511.1713 -383.3845 15.9695 -14.8822 11.2332 0 -1061.693495 9.96E-9 6.094E-5 11.6410834,-7.2739241,-4.3671593,5.4080099,-3.2618016,0.9879526 C01 [X(C14H16N4O4)] -3.1705504 1.6585657 0.7265135 @ -0.000018946 -0.000082798 0.000009034 0.000046652 -0.000063491 -0.000017454 0.000034676 -0.000028274 -0.000026100 -0.000018321 -0.000082326 -0.000025334 0.000113999 0.000135235 -0.000093417 -0.000047009 0.000023158 -0.000028185 0.000119070 -0.000134432 -0.000040094 0.000131992 -0.000013194 -0.000066614 0.000045745 0.000072438 0.000001139 0.000120310 -0.000040489 -0.000015348 -0.000075780 -0.000041033 -0.000007876 -0.000175193 -0.000037526 -0.000008393 -0.000079071 -0.000061896 0.000166942 0.000050618 0.000006745 -0.000004517 0.000049424 -0.000100285 -0.000046356 -0.000117131 0.000044773 0.000009709 -0.000076332 0.000127305 0.000073293 0.000011125 -0.000022266 0.000006914 -0.000185319 0.000237850 0.000069477 0.000087500 -0.000032760 -0.000025091 0.000020010 -0.000003440 -0.000032065 -0.000065478 0.000100421 0.000027741 -0.000003759 -0.000028694 -0.000019766 0.000020866 0.000019420 0.000000542 -0.000013371 -0.000008230 -0.000009438 0.000003569 -0.000002836 0.000023170 -0.000009332 -0.000012126 0.000000666 -0.000000228 0.000006818 0.000011699 0.000026543 -0.000000772 0.000037770 0.000019749 0.000054130 0.000036372 0.000014411 0.000004119 -0.000005729 0.000008099 0.000004800 -0.000018319 -0.000012460 -0.000029758 -0.000026784 -0.000021010 -0.000018290 -0.000010614 -0.000022896 0.000002633 0.000020429 0.000009280 0.000004819 0.000024305 0.000003774 -0.000012220 0.000000222 0.000004224 0.000012472 0.000008071 288.1741999999998 AuxInfo=1/0/N:21,17,10,12,16,11,18,9,15,20,19,14,22,13,8,6,7,5,1,2,3,4/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,22.1/rA:38OO1OO1NN2NN2CCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s5s9;s5s10;s5s6s8;s6s7;s14;s8s15;s7;s7;s2s15;s18s19;s17;s3s4s20;s9;s10;s10;s11;s11;s12;s12;s1;s16;s17;s17;s18;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000160232 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:21,17,10,12,16,11,18,9,15,20,19,14,22,13,8,6,7,5,1,2,3,4/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,22.1/rA:38OO1OO1NN2NN2CCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s5s9;s5s10;s5s6s8;s6s7;s14;s8s15;s7;s7;s2s15;s18s19;s17;s3s4s20;s9;s10;s10;s11;s11;s12;s12;s1;s16;s17;s17;s18;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31601.inp" -scrdir="/scratch/" chk=000160232-Freq.chk nprocshared=8 mem=21GB #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 000160232 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000060 0.020917 0.005803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.5637737290 252 592 252 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,17,10,12,16,11,18,9,15,20,19,14,22,13,8,6,7,5,1,2,3,4/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,22.1/rA:38OO1OO1NN2NN2CCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s5s9;s5s10;s5s6s8;s6s7;s14;s8s15;s7;s7;s2s15;s18s19;s17;s3s4s20;s9;s10;s10;s11;s11;s12;s12;s1;s16;s17;s17;s18;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.070319 0.000000 11.112360 2.791975 0.000000 10.971131 4.372835 2.312516 0.000000 3.090287 6.337688 8.507911 8.618869 0.000000 4.815859 4.860974 6.542490 6.356923 2.342344 0.000000 6.949779 4.204755 4.867696 4.141872 4.709374 2.367248 0.000000 5.170852 4.236378 6.721607 7.353276 2.348536 2.465498 4.195734 0.000000 1.476502 8.692494 10.752959 10.616587 2.377586 4.284329 6.519352 4.684842 0.000000 2.506818 8.473851 10.788621 10.958897 2.360306 4.655539 7.010265 4.266107 1.549550 0.000000 2.404421 7.440624 9.339646 9.106636 1.480535 2.809628 4.993795 3.743956 1.539485 2.435658 0.000000 3.056153 7.051848 9.471069 9.834211 1.483506 3.740776 6.082783 2.815943 2.435022 1.545369 2.471590 0.000000 4.261226 5.005553 7.148085 7.340324 1.362132 1.377347 3.608641 1.394407 3.693076 3.672844 2.501072 2.510052 0.000000 6.096116 3.716278 5.190812 5.059790 3.559810 1.358734 1.409754 2.785991 5.630934 5.903754 4.168012 4.829711 2.320035 0.000000 6.851305 2.405703 4.405440 4.907730 4.116223 2.455881 2.440500 2.450343 6.415279 6.387741 5.085628 5.086265 2.754122 1.426158 0.000000 6.367264 2.886342 5.418108 6.245320 3.556797 2.784663 3.701522 1.350065 5.926379 5.601522 4.824526 4.165735 2.324290 2.402631 1.424251 0.000000 6.692675 5.694902 6.141288 4.980732 4.946376 2.791490 1.491066 5.109418 6.283313 7.064028 4.776597 6.418633 4.168642 2.516175 3.814236 4.917807 0.000000 8.253007 3.686189 3.654049 2.772587 5.933404 3.622735 1.375187 5.016242 7.855485 8.264574 6.339048 7.232038 4.722612 2.402593 2.768135 4.188941 2.487956 0.000000 8.296230 1.272571 2.938616 3.805161 5.603906 3.827923 2.933235 3.798755 7.897631 7.862886 6.545443 6.532474 4.241900 2.571380 1.487997 2.538087 4.423201 2.493994 0.000000 8.883602 2.459251 2.420581 2.433613 6.353688 4.224373 2.457267 4.928444 8.494489 8.686116 7.033367 7.482627 5.027207 2.867396 2.478789 3.815635 3.804602 1.393152 1.485462 0.000000 6.421922 6.400740 6.812068 5.590026 5.294150 3.406128 2.516278 5.657265 6.347119 7.324017 4.966952 6.722568 4.670251 3.322616 4.557670 5.562228 1.540503 3.339673 5.173958 4.574959 0.000000 10.334551 3.111017 1.390037 1.265142 7.838672 5.690859 3.732185 6.347731 9.967902 10.169284 8.495808 8.954683 6.510159 4.339275 3.904886 5.159230 4.881023 2.413633 2.646741 1.485004 5.565489 0.000000 2.130691 9.571178 11.527352 11.248295 3.305793 4.999512 7.113786 5.639238 1.107765 2.224773 2.207314 3.409722 4.575320 6.356831 7.249852 6.851109 6.696124 8.476660 8.720212 9.218354 6.786819 10.674840 0.000000 2.701482 9.267326 11.672607 11.929466 3.320941 5.651042 8.015367 5.031081 2.222939 1.103806 3.407606 2.216843 4.600031 6.875602 7.274696 6.381129 8.084463 9.254114 8.735072 9.625442 8.245327 11.106563 2.740432 0.000000 3.436465 8.696029 10.975035 11.131935 2.819956 4.933715 7.218686 4.596081 2.182716 1.106113 2.849215 2.189137 4.019443 6.149076 6.636437 5.879732 7.259141 8.460079 8.086172 8.888068 7.713944 10.355132 2.447161 1.789181 0.000000 2.425742 7.450938 9.163321 8.767014 2.143233 2.742406 4.668730 4.101496 2.187310 3.342151 1.103003 3.247166 2.799199 4.028214 5.081006 5.024050 4.288089 6.016257 6.476909 6.816462 4.177331 8.241751 2.781325 4.182913 3.899561 0.000000 3.329217 7.593873 9.331287 8.959061 2.138194 2.897511 4.856002 4.167907 2.208696 2.998394 1.106333 3.187789 2.884449 4.195611 5.226110 5.126340 4.500565 6.206267 6.633486 6.994541 4.939612 8.423250 2.420626 4.040742 3.013371 1.790363 0.000000 4.140956 6.730365 9.264540 9.827044 2.132704 4.068102 6.299961 2.609265 3.394063 2.234321 3.320573 1.101175 2.747421 4.973078 4.985710 3.895531 6.818652 7.341535 6.355982 7.431829 7.308126 8.870474 4.253198 2.788169 2.452803 4.166856 3.812704 0.000000 2.990667 7.131168 9.604736 10.060779 2.132599 4.166748 6.431633 3.021116 2.914646 2.210431 3.077975 1.106286 2.933949 5.159611 5.299371 4.306262 6.826646 7.524372 6.693210 7.699792 6.931513 9.149160 3.975500 2.465696 3.093812 3.571496 3.991596 1.786202 0.000000 0.990781 9.878859 12.006701 11.932163 3.863262 5.753197 7.924305 5.879453 2.030740 2.700830 3.279095 3.496375 5.091555 7.030116 7.715083 7.124972 7.681684 9.220715 9.164207 9.812806 7.396086 11.268448 2.433099 2.490147 3.619033 3.406400 4.134926 4.514578 3.331686 0.000000 7.182606 2.565950 5.325281 6.538291 4.438294 3.879803 4.599317 2.094816 6.777479 6.277170 5.792660 4.784816 3.319727 3.402232 2.171014 1.095148 5.907571 4.854315 2.735328 4.188748 6.543550 5.351585 7.731764 6.955382 6.541997 6.037273 6.126996 4.341726 4.819999 7.869604 0.000000 6.018309 6.133455 6.898750 5.899563 4.287427 2.408875 2.098481 4.833492 5.448609 6.249574 3.955304 5.765438 3.719516 2.620218 4.016850 4.895198 1.101328 3.308513 4.890504 4.515353 2.179772 5.704215 5.769998 7.297373 6.358329 3.595310 3.523450 6.186353 6.299755 6.991955 5.946646 0.000000 7.699221 6.121504 6.121606 4.636092 5.940687 3.783178 2.103231 6.033787 7.223430 8.009830 5.725580 7.412517 5.152045 3.354638 4.515722 5.726828 1.104175 2.591707 4.864785 3.969416 2.194504 4.783331 7.544896 9.054311 8.116100 5.278929 5.313723 7.757074 7.876965 8.683247 6.658696 1.794030 0.000000 8.960223 4.589731 3.928760 2.363809 6.812266 4.471090 2.104835 6.072780 8.582332 9.113047 7.052505 8.168510 5.673214 3.375718 3.862851 5.282464 2.635221 1.095098 3.481962 2.143083 3.372100 2.547970 9.123590 10.120087 9.291166 6.647220 6.843433 8.330829 8.478209 9.943138 5.941518 3.592334 2.320207 0.000000 7.292229 6.276747 6.343711 5.002017 6.132880 4.143941 2.795297 6.185558 7.316482 8.242062 5.945893 7.523025 5.374573 3.757323 4.773133 5.891208 2.199220 3.176772 5.103793 4.324329 1.104482 5.097736 7.815828 9.136753 8.676420 5.138093 5.985282 8.068777 7.637867 8.254902 6.774018 3.105880 2.560765 3.023840 0.000000 5.498777 6.305526 7.109817 6.198223 4.554500 2.947971 2.794782 5.034989 5.570231 6.544176 4.265186 5.913646 4.030550 3.128274 4.318528 5.102152 2.186842 3.790270 5.143430 4.841640 1.102955 5.980820 6.111682 7.402276 7.051690 3.389908 4.457524 6.577207 6.014220 6.462823 6.092803 2.513077 3.108027 4.083856 1.793713 0.000000 6.556775 7.478124 7.793338 6.390380 5.819789 4.159936 3.463459 6.513365 6.500430 7.640525 5.220001 7.245047 5.399396 4.278973 5.584914 6.541732 2.178336 4.280700 6.237839 5.582653 1.104927 6.500222 6.779129 8.546931 8.000904 4.374403 5.097809 7.910416 7.497568 7.502650 7.556015 2.525447 2.527407 4.146555 1.788779 1.788374 0.000000 12.045403 3.755771 0.997334 2.349568 9.473592 7.457731 5.647046 7.717108 11.695895 11.764971 10.264055 10.459417 8.116682 6.099965 5.384530 6.415419 6.822143 4.352079 3.928367 3.261314 7.454630 1.941379 12.451520 12.657314 11.943025 10.055553 10.227997 10.258356 10.592404 12.949623 6.306368 7.634093 6.683305 4.414774 6.897875 7.834979 8.387182 0.000000 C14H16N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,17,10,12,16,11,18,9,15,20,19,14,22,13,8,6,7,5,1,2,3,4/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,20.1,22.1/rA:38OO1OO1NN2NN2CCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s5s9;s5s10;s5s6s8;s6s7;s14;s8s15;s7;s7;s2s15;s18s19;s17;s3s4s20;s9;s10;s10;s11;s11;s12;s12;s1;s16;s17;s17;s18;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6477647 0.1364279 0.1161021 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= 13530 NPrTT= 69888 LenC2= 11420 LenP2D= 36302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.28D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.25032534655 -1061.26788980733 -0.017564460771 -1061.11630607828 0.151583729040 -1059.46782460266 1.648481475623 -1059.46791600411 -0.000091401451 -1059.40821789262 0.059698111496 -1056.99122732792 2.416990564699 -1054.81474275047 2.176484577448 -1061.15812006050 -6.343377310031 -1061.12968882626 0.028431234237 -1061.64268382667 -0.512995000406 -1061.65418714459 -0.011503317924 -1061.69045339959 -0.036266254994 -1061.69270813712 -0.002254737533 -1061.69346982827 -0.000761691151 -1061.69348706121 -0.000017232935 -1061.69349869731 -0.000011636100 -1061.69350001249 -0.000001315187 -1061.69350042008 -0.000000407587 -1061.69350053111 -0.000000111033 -1061.69350055370 -0.000000022588 -1061.69350055840 -0.000000004697 -1061.69350055895 -0.000000000551 -1061.69350055897 -0.000000000016 -1061.69350055902 -0.000000000052 -1061.69350056 25 1.056888088584e+03 -6.029216767570e+03 2.136071404698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 2818572288 MDV= 2310239826 LenX= 2310239826 LenY= 2310175881 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227754. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 8.10D+02 1.54D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 3.10D+02 2.86D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 9.33D-01 1.28D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.01D-04 2.79D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.37D-07 2.93D-05. 15 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.02D-11 3.26D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.21D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.700 4.941 198.875 -4.383 -9.370 106.323 574.320 35.563 430.951 -16.224 -40.773 178.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2819.400S Tue Sep 5 18:18:50 2017 -18.79691 -18.77712 -18.75004 -18.72368 -14.08269 -14.04449 -14.01353 -14.00893 -10.02946 -10.01256 -10.00494 -9.97928 -9.97731 -9.97435 -9.95770 -9.95329 -9.94711 -9.94414 -9.92946 -9.92381 -9.92363 -9.90506 -1.00543 -0.95168 -0.94568 -0.92339 -0.92121 -0.91719 -0.87042 -0.82670 -0.75875 -0.74960 -0.71278 -0.69888 -0.69067 -0.64271 -0.62730 -0.60719 -0.57950 -0.56652 -0.55582 -0.54650 -0.51661 -0.49997 -0.48695 -0.47878 -0.46968 -0.44604 -0.43983 -0.43254 -0.42522 -0.41051 -0.40923 -0.40341 -0.39897 -0.38827 -0.38534 -0.37810 -0.37366 -0.37269 -0.35783 -0.35098 -0.34585 -0.34296 -0.33678 -0.33259 -0.32902 -0.32306 -0.32237 -0.29441 -0.28330 -0.27750 -0.27290 -0.25907 -0.23940 -0.22454 -0.21218 -0.20999 -0.19802 -0.18216 -0.09806 -0.07599 -0.04956 -0.01822 0.02439 0.04864 0.05117 0.06740 0.07134 0.07591 0.08026 0.08152 0.08762 0.09314 0.10368 0.10779 0.11604 0.12059 0.12368 0.12902 0.14064 0.14219 0.15088 0.15555 0.15774 0.16746 0.17035 0.17810 0.18310 0.18772 0.19137 0.19273 0.20339 0.20640 0.21368 0.21938 0.22275 0.23411 0.23634 0.23790 0.25739 0.26177 0.26522 0.26991 0.27373 0.28364 0.28707 0.29126 0.29518 0.29648 0.30144 0.31644 0.32672 0.32751 0.32985 0.33882 0.34603 0.34992 0.35962 0.36416 0.36792 0.37236 0.37820 0.38669 0.39183 0.39656 0.40807 0.41350 0.41573 0.42706 0.43247 0.44410 0.44540 0.46461 0.46854 0.47697 0.48439 0.49633 0.50876 0.51520 0.52397 0.53906 0.55508 0.57684 0.58767 0.60200 0.60702 0.61719 0.63691 0.64541 0.65038 0.66217 0.68144 0.69119 0.70107 0.72162 0.72836 0.73775 0.74999 0.77267 0.78794 0.79793 0.81353 0.83231 0.83543 0.84673 0.85190 0.86848 0.87595 0.88383 0.88660 0.89304 0.91410 0.92311 0.93595 0.96923 0.97236 0.97648 0.99480 1.01051 1.02097 1.03323 1.04024 1.05742 1.07470 1.07814 1.08291 1.09708 1.11166 1.12259 1.13683 1.14475 1.15372 1.16985 1.19798 1.20382 1.22100 1.25706 1.29665 1.34284 1.36262 1.38518 1.43352 1.48409 1.53211 1.57567 1.61279 1.69933 1.71941 1.75381 22.29910 22.44740 22.47128 22.48002 22.50380 22.54351 22.55153 22.58885 22.60697 22.61008 22.63356 22.64295 22.70276 22.73303 31.48434 31.49824 31.54866 31.58160 41.48271 41.48683 41.55799 41.58438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.441424 -0.224458 -0.382089 -0.287831 -0.105274 -0.092676 -0.137637 -0.050054 -0.129220 -0.505813 -0.368964 -0.337249 0.019711 0.102106 0.159855 -0.393144 -0.333672 -0.303041 0.087724 0.117501 -0.667988 0.105287 0.228969 0.238310 0.225249 0.269791 0.227176 0.262056 0.242583 0.340148 0.286996 0.253908 0.219113 0.293740 0.229124 0.250129 0.223849 0.377212 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 C C C C C C C C C C C C C C -0.101276 -0.224458 -0.004878 -0.287831 -0.105274 -0.092676 -0.137637 -0.050054 0.099748 -0.042254 0.128003 0.167390 0.019711 0.102106 0.159855 -0.106148 0.139349 -0.009301 0.087724 0.117501 0.035113 0.105287 0.00000 3.17552658e+00 1.63728100e+00 -7.52729717e-01 3.31700028e+02 4.94101181e+00 1.98875266e+02 -4.38318850e+00 -9.36957754e+00 1.06322973e+02 -6.5220 -0.0008 -0.0007 -0.0004 3.4890 8.4062 22.8634 30.4885 45.9820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3301 30.4247 45.9309 50.0258 60.1595 78.1187 89.6862 105.1405 160.4326 168.7632 182.7989 210.1573 233.9813 237.5164 238.7366 269.8195 292.9582 306.4394 320.7309 364.1710 374.2995 390.2235 397.2818 416.8085 435.3156 480.9497 482.7418 518.8182 535.6490 591.6217 599.2966 642.8978 667.1065 679.9409 693.1580 715.6133 750.1830 765.1946 766.3079 789.8400 810.4941 823.2105 827.9914 859.5425 871.4847 916.6160 946.5467 956.3783 963.0653 977.0956 987.0940 1009.0104 1035.1703 1054.7251 1068.5683 1089.6782 1092.6149 1126.0240 1136.3292 1150.2953 1162.0518 1185.6059 1198.4180 1212.2225 1236.6350 1248.8317 1255.0823 1276.7801 1279.1436 1312.7512 1326.5432 1333.3922 1341.5640 1344.3522 1352.7438 1370.5698 1374.6698 1377.2529 1393.0057 1438.6929 1456.9477 1463.7644 1466.9749 1469.6707 1472.3238 1484.4800 1485.9112 1543.6984 1556.5814 1577.8711 1590.2553 1625.6571 2991.1629 2992.4478 3002.1155 3005.6147 3018.0048 3029.4035 3072.5824 3077.2482 3083.8958 3093.5487 3095.8139 3111.9331 3151.7077 3152.0604 3492.4184 3563.4998 5.7294 9.1254 7.1110 3.7756 2.7965 5.8909 4.4393 4.5860 4.2994 3.2902 5.0605 1.3183 4.1416 4.5027 5.3859 2.7196 3.9517 1.2391 3.9257 6.2253 4.1639 3.1038 3.2115 4.1133 4.1978 4.8433 4.8788 5.3658 3.9696 4.9132 1.3888 4.5293 3.7704 4.7576 3.2675 8.0844 6.9274 3.9308 8.6178 1.4085 7.5288 3.3371 3.4921 3.1246 4.0145 1.9518 2.4708 2.2406 1.4191 1.4619 1.9257 3.4141 2.8021 2.3672 2.4580 1.9767 1.9927 2.7517 1.8240 1.7154 1.3412 1.4402 1.9105 1.2920 2.6112 2.3143 2.5744 1.6366 1.3754 1.3527 1.9675 1.7026 1.5816 2.8498 1.5176 2.0502 3.4862 1.8892 1.2149 3.6185 1.0981 1.1194 4.4924 1.0734 1.2156 1.0561 1.1052 7.4899 10.1593 7.9273 8.2713 7.7802 1.0746 1.0359 1.0673 1.0645 1.0728 1.0623 1.1003 1.1006 1.1008 1.1012 1.0986 1.1038 1.0929 1.0929 1.0635 1.0660 0.0017 0.0050 0.0088 0.0056 0.0060 0.0212 0.0210 0.0299 0.0652 0.0552 0.0996 0.0343 0.1336 0.1497 0.1809 0.1167 0.1998 0.0686 0.2379 0.4864 0.3437 0.2785 0.2986 0.4210 0.4687 0.6601 0.6699 0.8510 0.6711 1.0132 0.2939 1.1030 0.9886 1.2959 0.9250 2.4392 2.2970 1.3561 2.9816 0.5177 2.9139 1.3324 1.4106 1.3601 1.7964 0.9662 1.3043 1.2074 0.7755 0.8223 1.1055 2.0479 1.7691 1.5516 1.6536 1.3829 1.4016 2.0556 1.3877 1.3373 1.0671 1.1927 1.6166 1.1186 2.3527 2.1266 2.3893 1.5719 1.3260 1.3735 2.0399 1.7835 1.6772 3.0346 1.6362 2.2691 3.8814 2.1113 1.3890 4.4128 1.3733 1.4132 5.6960 1.3660 1.5526 1.3712 1.4378 10.5160 14.5030 11.6284 12.3242 12.1144 5.6648 5.4651 5.6676 5.6660 5.7574 5.7441 6.1203 6.1404 6.1680 6.2089 6.2034 6.2981 6.3964 6.3974 7.6424 7.9759 1.3580 2.2766 0.1682 2.1364 1.1074 0.2933 1.3835 0.0822 0.9541 0.5114 4.3947 2.0355 3.5025 2.9313 6.2503 11.4881 11.7137 146.2023 0.5240 9.2514 8.0338 2.6906 1.3486 6.6592 4.9653 25.0450 6.9703 10.1024 12.2205 87.3637 96.1493 12.1554 14.4807 34.9952 3.4542 20.8631 3.2270 7.0210 4.0094 7.5701 27.5612 5.6825 11.3806 21.1409 18.4804 7.6806 7.5872 30.8414 13.2735 6.4600 7.8844 58.4732 113.8805 72.8531 176.6584 23.1079 29.3560 57.5404 32.9249 36.0847 3.2450 27.2242 20.0645 14.4120 45.4981 6.1222 25.8187 60.6077 14.1315 4.0958 21.9699 33.6075 69.9419 41.6182 8.5051 91.1902 8.3154 77.9368 21.1931 294.5246 44.7506 63.3341 382.1568 42.3531 66.6611 6.6777 15.7879 90.0510 232.2889 1208.2066 1.3682 456.2289 3.3778 19.7009 54.3145 11.6342 102.9943 28.3659 7.7252 33.4977 12.7248 21.6077 26.2075 16.2666 1.4618 0.6079 34.6543 4.5912 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.20 -0.01 0.21 0.01 -0.01 -0.07 0.02 0.04 0.28 0.01 0.01 0.10 0.01 -0.01 -0.09 0.00 -0.01 -0.11 0.00 -0.01 -0.07 0.01 -0.01 -0.13 -0.01 0.02 0.16 0.06 0.03 0.14 0.01 0.00 -0.02 0.00 -0.01 -0.04 0.01 -0.01 -0.11 0.01 -0.01 -0.09 0.01 -0.01 -0.08 0.01 -0.01 -0.11 0.00 -0.01 -0.10 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.01 0.00 0.03 0.03 0.00 -0.11 0.01 0.02 0.13 0.06 0.05 0.26 0.01 0.04 0.25 0.20 0.06 0.15 -0.10 0.00 -0.08 0.13 -0.01 -0.06 0.08 0.02 -0.12 -0.12 -0.06 -0.04 -0.23 -0.02 0.33 0.01 -0.02 -0.12 -0.01 -0.02 -0.12 -0.01 -0.02 -0.09 0.01 0.00 0.02 0.05 0.01 -0.10 0.04 0.01 -0.12 0.03 0.00 -0.14 0.02 0.05 0.34 0.15 -0.02 -0.07 -0.01 -0.04 -0.22 0.01 0.08 0.48 -0.02 -0.06 -0.42 0.00 0.01 0.09 0.00 0.01 0.07 0.00 0.00 0.02 -0.01 0.00 0.03 0.01 0.00 -0.05 -0.04 0.00 -0.08 -0.01 0.02 0.09 0.00 0.01 0.03 0.00 0.01 0.07 0.00 0.00 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