Gaussian 09 GINC-KIMIK2029 CBGUSER 000238532 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19390.inp" -scrdir="/scratch/" chk=000238532.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238532 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 10 4 9 29 10 30 7 9 21 22 8 10 23 24 11 13 12 14 15 25 16 26 17 27 18 28 19 31 20 32 19 33 20 34 35 36 1.2151 1.2151 1.4093 1.433 1.0342 1.4331 1.0342 1.503 1.5109 1.119 1.114 1.5031 1.5108 1.119 1.114 1.4031 1.4034 1.403 1.4034 1.397 1.0952 1.397 1.0952 1.3976 1.0879 1.3976 1.0879 1.3987 1.0902 1.3987 1.0902 1.3981 1.0891 1.3982 1.0891 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 10 7 7 7 9 9 21 8 8 8 10 10 23 5 5 11 6 6 12 1 1 3 2 2 4 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 29 29 10 30 30 9 21 22 21 22 22 10 23 24 23 24 24 11 13 13 12 14 14 3 5 5 4 6 6 15 25 25 16 26 26 17 27 27 18 28 28 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 117.9934 111.3612 118.0885 117.9854 111.3608 118.0768 115.0898 108.6856 111.2542 107.9323 108.6245 104.6941 115.0847 108.6866 111.2401 107.9369 108.6334 104.7004 121.0454 119.1719 119.7648 121.0671 119.1523 119.7627 120.3583 124.1634 115.1595 120.3611 124.1792 115.1401 119.9071 120.908 119.1826 119.9076 120.9179 119.1723 119.9845 120.3606 119.6547 119.9862 120.3579 119.6555 120.3418 119.5467 120.1115 120.3433 119.5432 120.1135 120.2413 119.7756 119.9831 120.2411 119.7775 119.9814 119.7602 120.1032 120.1366 119.7589 120.1056 120.1355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 29 29 4 4 29 29 3 3 30 30 9 9 21 21 22 22 7 7 21 21 22 22 10 10 23 23 24 24 8 8 23 23 24 24 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 30 10 30 1 5 1 5 2 6 2 6 11 13 11 13 11 13 1 3 1 3 1 3 12 14 12 14 12 14 2 4 2 4 2 4 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 -67.1627 74.1086 74.1396 -144.5891 -18.1939 168.0248 -156.8945 29.3243 -18.1469 168.078 -156.8188 29.4061 -34.4237 147.1215 86.7235 -91.7312 -158.5136 23.0316 134.2037 -52.2825 12.6474 -173.8388 -100.3324 73.1814 -34.1487 147.3958 87.0017 -91.4537 -158.2351 23.3095 133.9702 -52.5235 12.4126 -174.0811 -100.5812 72.9251 -178.5591 1.9946 -0.1134 -179.5597 178.4652 -1.3357 -0.0097 -179.8107 -178.5684 1.9738 -0.1223 -179.5801 178.4728 -1.3292 -0.0031 -179.8051 0.1615 -179.7931 179.6174 -0.3372 0.1661 -179.7893 179.6333 -0.3221 0.0858 -179.9159 179.8881 -0.1136 0.0859 -179.915 179.8893 -0.1116 -0.0856 179.8996 179.8687 -0.1461 -0.0834 179.9009 179.8717 -0.1439 -0.0384 179.9764 179.9633 -0.0219 -0.0429 179.9727 179.958 -0.0264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9978 LenP2D= 32108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.34D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00668 0.00692 0.00817 0.00975 0.01061 0.01476 0.01557 0.01649 0.01810 0.02024 0.02061 0.02083 0.02085 0.02098 0.02105 0.02109 0.02110 0.02113 0.02114 0.02117 0.02117 0.02118 0.02119 0.02145 0.02400 0.03528 0.03634 0.03817 0.04488 0.04650 0.06135 0.06396 0.10681 0.10724 0.14019 0.14304 0.14942 0.15355 0.15970 0.15988 0.16000 0.16000 0.16000 0.16003 0.16005 0.16010 0.16031 0.16037 0.20567 0.21995 0.22000 0.22013 0.22095 0.22275 0.23185 0.23251 0.23543 0.23921 0.24593 0.24996 0.25012 0.25279 0.26852 0.29305 0.30681 0.31591 0.31682 0.32139 0.32200 0.32349 0.32450 0.32652 0.34267 0.34325 0.34788 0.34813 0.34919 0.34951 0.35029 0.35034 0.35052 0.35150 0.39260 0.40614 0.41611 0.41636 0.41780 0.42065 0.42143 0.42506 0.45367 0.45415 0.45549 0.45716 0.45867 0.45939 0.46080 0.48907 0.51265 0.78495 0.97630 RFO step: Lambda=-1.07363382D-07. 1 2 0.00119236 0.00000065 0.00000066 0.00000061 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 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 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 2.38617 2.38612 2.64629 2.64413 1.93443 2.64415 1.93444 2.87943 2.90609 2.09008 2.09143 2.87946 2.90615 2.09006 2.09143 2.68834 2.67975 2.68838 2.67977 2.66895 2.07349 2.66892 2.07349 2.67191 2.07331 2.67192 2.07330 2.67377 2.07029 2.67378 2.07029 2.67113 2.07070 2.67112 2.07070 2.07047 2.07047 2.08333 2.03383 2.09524 2.08360 2.03358 2.09482 2.04352 1.93347 1.92872 1.82574 1.86972 1.85058 2.04319 1.93354 1.92873 1.82554 1.87002 1.85079 2.10747 2.10334 2.07187 2.10743 2.10342 2.07183 2.12944 2.14047 2.01209 2.12957 2.14069 2.01175 2.10222 2.09345 2.08743 2.10222 2.09359 2.08730 2.10921 2.08501 2.08896 2.10924 2.08499 2.08895 2.10100 2.08608 2.09610 2.10105 2.08604 2.09610 2.09520 2.09152 2.09646 2.09520 2.09149 2.09649 2.08686 2.09817 2.09815 2.08683 2.09817 2.09819 -1.41155 1.33414 1.33531 -2.20219 -0.22315 2.96943 -2.95596 0.23662 -0.22514 2.96715 -2.95679 0.23550 -0.92485 2.25143 1.16611 -1.94080 -3.07135 0.10492 2.77535 -0.41758 0.62809 -2.56485 -1.33135 1.75891 -0.92397 2.25191 1.16653 -1.94077 -3.07062 0.10526 2.77374 -0.41891 0.62675 -2.56590 -1.33294 1.75759 -3.10412 0.05080 0.00340 -3.12486 3.10335 -0.03370 -0.00426 -3.14130 -3.10435 0.05078 0.00356 -3.12449 3.10347 -0.03347 -0.00452 -3.14146 -0.00015 -3.13999 3.12816 -0.01168 -0.00009 -3.13991 3.12801 -0.01181 0.00186 -3.13894 3.13889 -0.00191 0.00199 -3.13886 3.13893 -0.00193 -0.00232 3.13970 3.13751 -0.00365 -0.00250 3.13963 3.13731 -0.00374 0.00147 -3.14055 -3.14092 0.00024 0.00155 -3.14058 -3.14078 0.00028 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00006 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00003 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00010 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00003 -0.00007 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00022 -0.00007 -0.00004 -0.00006 -0.00004 0.00008 0.00001 0.00000 0.00000 0.00009 0.00002 0.00000 0.00000 -0.00001 0.00008 0.00000 0.00008 0.00006 -0.00001 0.00006 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00004 0.00002 0.00003 0.00002 0.00008 0.00002 0.00008 0.00002 0.00002 0.00002 0.00014 0.00022 0.00001 0.00012 0.00025 0.00005 0.00017 0.00000 -0.00011 -0.00002 0.00004 -0.00010 0.00022 -0.00002 -0.00011 -0.00001 0.00001 -0.00012 0.00004 -0.00004 0.00000 0.00005 -0.00006 0.00000 0.00012 0.00004 -0.00014 0.00009 0.00003 -0.00012 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 0.00036 0.00024 0.00132 0.00068 0.00025 -0.00037 -0.00080 0.00065 0.00063 -0.00052 -0.00054 0.00047 0.00066 0.00056 0.00076 0.00038 0.00057 -0.00058 -0.00014 -0.00067 -0.00023 -0.00056 -0.00012 0.00037 0.00063 0.00050 0.00077 0.00028 0.00054 -0.00053 -0.00050 -0.00064 -0.00061 -0.00051 -0.00049 0.00021 0.00014 0.00003 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0.00013 0.00038 -0.00010 0.00015 0.00021 0.00045 -0.00001 0.00009 0.00001 0.00011 -0.00001 -0.00008 -0.00002 -0.00009 0.00016 0.00041 -0.00017 0.00008 -0.00018 -0.00026 0.00016 0.00008 -0.00003 0.00011 -0.00013 0.00001 0.00004 0.00021 -0.00021 -0.00004 0.00005 0.00001 0.00012 0.00007 -0.00001 -0.00005 0.00007 0.00003 0.00006 0.00002 -0.00008 -0.00012 0.00011 0.00000 -0.00006 -0.00018 -0.00007 -0.00003 -0.00002 0.00002 -0.00013 -0.00001 -0.00009 0.00003 2.38615 2.38608 2.64604 2.64416 1.93442 2.64420 1.93442 2.87941 2.90617 2.09010 2.09142 2.87951 2.90632 2.09008 2.09142 2.68837 2.67983 2.68843 2.67986 2.66901 2.07348 2.66897 2.07347 2.67195 2.07334 2.67197 2.07334 2.67381 2.07031 2.67383 2.07030 2.67120 2.07073 2.67119 2.07072 2.07050 2.07050 2.08354 2.03413 2.09503 2.08381 2.03391 2.09464 2.04373 1.93356 1.92868 1.82564 1.86966 1.85045 2.04364 1.93355 1.92861 1.82545 1.86991 1.85059 2.10740 2.10346 2.07181 2.10743 2.10349 2.07176 2.12964 2.14059 2.01177 2.12962 2.14080 2.01161 2.10228 2.09342 2.08741 2.10228 2.09357 2.08725 2.10923 2.08498 2.08897 2.10927 2.08495 2.08895 2.10098 2.08609 2.09611 2.10103 2.08604 2.09611 2.09521 2.09154 2.09644 2.09521 2.09151 2.09647 2.08685 2.09819 2.09814 2.08681 2.09819 2.09818 -1.41286 1.33375 1.33472 -2.20185 -0.22310 2.96955 -2.95679 0.23586 -0.22419 2.96785 -2.95692 0.23512 -0.92524 2.25102 1.16580 -1.94113 -3.07179 0.10447 2.77622 -0.41679 0.62879 -2.56422 -1.33043 1.75975 -0.92450 2.25173 1.16622 -1.94074 -3.07125 0.10498 2.77387 -0.41853 0.62666 -2.56575 -1.33274 1.75805 -3.10413 0.05089 0.00342 -3.12475 3.10334 -0.03377 -0.00429 -3.14140 -3.10419 0.05119 0.00339 -3.12441 3.10329 -0.03373 -0.00436 -3.14138 -0.00018 -3.13988 3.12803 -0.01167 -0.00005 -3.13970 3.12781 -0.01184 0.00191 -3.13894 3.13901 -0.00184 0.00199 -3.13890 3.13900 -0.00190 -0.00226 3.13972 3.13744 -0.00377 -0.00239 3.13963 3.13725 -0.00392 0.00140 -3.14058 -3.14094 0.00026 0.00142 -3.14059 -3.14087 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.004778 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564868e-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 1 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 10 4 9 29 10 30 7 9 21 22 8 10 23 24 11 13 12 14 15 25 16 26 17 27 18 28 19 31 20 32 19 33 20 34 35 36 1.2627 1.2627 1.4004 1.3992 1.0237 1.3992 1.0237 1.5237 1.5378 1.106 1.1067 1.5237 1.5379 1.106 1.1067 1.4226 1.4181 1.4226 1.4181 1.4123 1.0972 1.4123 1.0972 1.4139 1.0971 1.4139 1.0971 1.4149 1.0956 1.4149 1.0955 1.4135 1.0958 1.4135 1.0958 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 3 3 10 7 7 7 9 9 21 8 8 8 10 10 23 5 5 11 6 6 12 1 1 3 2 2 4 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 29 29 10 30 30 9 21 22 21 22 22 10 23 24 23 24 24 11 13 13 12 14 14 3 5 5 4 6 6 15 25 25 16 26 26 17 27 27 18 28 28 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 119.366 116.5299 120.0486 119.3815 116.5155 120.0246 117.085 110.7798 110.5075 104.6071 107.1273 106.0305 117.066 110.7839 110.508 104.5956 107.1441 106.0422 120.7492 120.5125 118.7092 120.7471 120.5173 118.7072 122.0079 122.64 115.2843 122.0156 122.6527 115.2646 120.4485 119.9461 119.6011 120.4482 119.9538 119.5935 120.8491 119.462 119.6884 120.8505 119.461 119.688 120.3785 119.5236 120.0978 120.3811 119.5212 120.0976 120.046 119.8355 120.1185 120.0463 119.8336 120.1202 119.5683 120.2165 120.2152 119.5663 120.216 120.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 9 9 29 29 4 4 29 29 3 3 30 30 9 9 21 21 22 22 7 7 21 21 22 22 10 10 23 23 24 24 8 8 23 23 24 24 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 10 30 10 30 1 5 1 5 2 6 2 6 11 13 11 13 11 13 1 3 1 3 1 3 12 14 12 14 12 14 2 4 2 4 2 4 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 -80.8759 76.4407 76.5075 -126.176 -12.7854 170.1356 -169.3639 13.5571 -12.8994 170.0054 -169.4114 13.4934 -52.9898 128.9974 66.813 -111.1999 -175.9754 6.0117 159.0157 -23.9257 35.9866 -146.9548 -76.2805 100.778 -52.9395 129.0251 66.8372 -111.1981 -175.9338 6.0308 158.9233 -24.002 35.9102 -147.0151 -76.3719 100.7027 -177.853 2.9106 0.1951 -179.0412 177.8086 -1.9306 -0.2443 -179.9835 -177.8662 2.9095 0.2041 -179.0201 177.8159 -1.9177 -0.259 -179.9926 -0.0085 -179.908 179.2305 -0.669 -0.0051 -179.9034 179.2219 -0.6765 0.1063 -179.848 179.845 -0.1094 0.1143 -179.8434 179.8473 -0.1104 -0.1327 179.8918 179.7662 -0.2093 -0.143 179.8876 179.7547 -0.2146 0.0842 -179.9403 -179.9615 0.014 0.089 -179.9417 -179.9535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.441455 0.000000 2.299964 2.739410 0.000000 2.739566 2.300053 1.409318 0.000000 2.412665 4.176193 2.485349 3.773356 0.000000 4.177333 2.412790 3.773234 2.485135 5.784404 0.000000 3.575486 4.086985 2.996386 4.255737 1.503038 6.129266 0.000000 4.087487 3.574399 4.256946 2.997917 6.129611 1.503069 6.795629 0.000000 1.215085 3.176341 1.432969 2.436262 1.510858 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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 H 1S 2S 22 H 1S 2S 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 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 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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 H 1S|2S|22 H 1S|2S|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 1.13242 0.85924 0.97066 0.83646 1.23188 1.10932 1.07592 0.32671 0.33299 0.33015 1.13242 0.85924 0.97068 0.83645 1.23549 1.10124 1.08036 0.32979 0.33182 0.32812 1.15932 0.83098 0.83669 0.74781 0.85865 1.11461 1.07681 0.08968 0.32728 0.29149 1.15932 0.83098 0.83672 0.74793 0.85793 1.12182 1.07023 0.08817 0.33852 0.28179 1.17418 0.81411 0.72122 0.70314 0.86546 0.94457 0.90758 0.11329 0.25168 0.13296 1.17418 0.81411 0.72122 0.70309 0.86493 0.94448 0.90823 0.11261 0.25157 0.13362 1.17435 0.81400 0.75456 0.37479 0.90070 0.81476 0.88967 -0.11074 0.09097 -0.13145 1.17435 0.81400 0.75457 0.37475 0.89900 0.81872 0.88735 -0.10515 0.07759 -0.12341 1.17456 0.81392 0.79858 0.26388 0.92647 0.76909 0.78724 0.05996 0.09529 0.10176 1.17456 0.81392 0.79856 0.26399 0.92647 0.76571 0.79062 0.06050 0.09790 0.09865 1.17435 0.81397 0.75203 0.55964 0.93211 0.79636 0.90619 0.20810 0.21613 0.02445 1.17435 0.81397 0.75201 0.55989 0.93008 0.80058 0.90402 0.20811 0.21207 0.02864 1.17436 0.81404 0.75163 0.53968 0.89681 0.81000 0.92493 0.12355 0.23574 0.16087 1.17436 0.81404 0.75162 0.53966 0.89519 0.81437 0.92221 0.12448 0.23565 0.15949 1.17439 0.81411 0.75678 0.51546 0.89619 0.79600 0.92861 0.03399 0.20600 0.12051 1.17439 0.81411 0.75678 0.51546 0.89424 0.80101 0.92553 0.03610 0.20428 0.12027 1.17439 0.81412 0.75561 0.51317 0.91224 0.79990 0.90945 0.17000 0.19877 -0.01844 1.17439 0.81412 0.75561 0.51319 0.91026 0.80425 0.90708 0.17101 0.19261 -0.01319 1.17439 0.81414 0.75533 0.52284 0.89786 0.79736 0.92634 0.06300 0.17224 0.12936 1.17439 0.81414 0.75533 0.52278 0.89623 0.80140 0.92393 0.06620 0.16560 0.13285 0.49905 0.24627 0.50385 0.25742 0.49906 0.24618 0.50384 0.25752 0.50987 0.19522 0.50986 0.19505 0.52057 0.24043 0.52058 0.24048 0.48572 0.17673 0.48573 0.17679 0.51814 0.24255 0.51814 0.24256 0.51956 0.24989 0.51957 0.24989 0.51936 0.24663 0.51936 0.24662 0.0225 -2.3439 -0.0302 2.3442 -97.0140 -119.6574 -112.5746 0.1764 0.7666 -0.1044 12.7347 -9.9088 -2.8260 0.1764 0.7666 -0.1044 1.1794 -30.6179 0.2326 -0.9062 -56.9892 -0.8498 0.2352 -3.7839 -0.1025 7.3356 -7499.1337 -426.8124 -1790.2046 -11.1470 -979.6679 -15.0582 0.8195 -989.8322 1.1508 -1493.7638 -1441.8027 -389.2779 -2.1835 -415.9558 -6.5127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730390 0.000000 2.329199 2.771659 0.000000 2.770992 2.329268 1.400358 0.000000 2.460504 4.367500 2.482103 3.780147 0.000000 4.364098 2.460653 3.779925 2.481866 5.905513 0.000000 3.761419 4.430743 2.882336 4.225594 1.523727 6.333847 0.000000 4.424574 3.761095 4.224243 2.881851 6.330607 1.523747 7.009455 0.000000 1.262708 3.374443 1.399215 2.416719 1.537839 4.491675 2.611610 4.806951 0.000000 3.373066 1.262679 2.416918 1.399223 4.492985 1.537869 4.810690 2.611388 3.192425 0.000000 4.261236 3.715929 3.145338 4.230660 2.561664 5.946258 1.422606 6.897252 3.172402 4.420723 0.000000 3.707607 4.259928 4.227855 3.144629 5.939806 2.561675 6.893652 1.422630 4.414741 3.171669 6.990203 0.000000 4.913908 5.691312 3.897301 5.263593 2.554754 7.511367 1.418061 8.118886 3.760189 6.002857 2.443937 8.022876 0.000000 5.684807 4.914169 5.262498 3.896697 7.508120 2.554842 8.119271 1.418072 5.999070 3.760232 8.027269 2.443940 9.122531 0.000000 5.652058 4.555451 4.275965 5.263464 3.859404 6.842487 2.460675 7.913213 4.526039 5.365076 1.412346 8.171986 2.819642 8.948274 0.000000 4.545899 5.650734 5.260146 4.275098 6.833885 3.859408 7.907494 2.460677 5.357839 4.525306 8.170334 1.412330 8.941286 2.819612 9.383165 0.000000 6.162095 6.274397 4.859389 6.127704 3.858575 8.241612 2.462986 9.000563 4.959199 6.731473 2.826662 9.073768 1.413912 9.945132 2.444117 10.064249 0.000000 6.266532 6.162035 6.125926 4.858677 8.236229 3.858664 8.998712 2.463021 6.726316 4.959083 9.076229 2.826676 9.942471 1.413921 10.069186 2.444099 10.859033 0.000000 6.475269 5.794654 5.020344 6.131433 4.372011 7.947957 2.848803 8.911940 5.273978 6.459690 2.453120 9.143952 2.449178 9.868974 1.414896 10.267557 1.413499 10.920890 0.000000 5.785598 6.474559 6.128739 5.019558 7.940232 4.372086 8.907386 2.848853 6.453098 5.273566 9.143757 2.453146 9.863156 2.449187 10.269384 1.414906 10.917435 1.413498 11.107149 0.000000 2.583316 4.660827 3.293247 4.437668 1.106022 6.281890 2.177344 6.737877 2.108583 4.924973 2.925141 6.225354 3.228710 8.011762 4.232740 7.128487 4.451118 8.734478 4.858034 8.345637 0.000000 2.862151 5.314011 3.046011 4.334015 1.106737 6.600600 2.174438 6.821767 2.142958 5.263053 3.472900 6.314832 2.640576 7.914391 4.634731 7.021603 4.052444 8.491522 4.870834 8.091915 1.767542 0.000000 4.657785 2.582992 4.437396 3.293200 6.282138 1.106013 6.741452 2.177406 4.923895 2.108446 6.232197 2.925367 8.015381 3.228820 7.137584 4.232973 8.740298 4.451274 8.353856 4.858252 6.480501 7.065231 0.000000 5.311148 2.863182 4.334282 3.045433 6.601939 1.106740 6.826812 2.174464 5.262509 2.143208 6.323313 3.472910 7.919738 2.640728 7.032860 4.634750 8.499441 4.052599 8.102469 4.870953 7.066362 7.308189 1.767674 0.000000 3.850429 2.853241 2.975769 3.812161 2.773273 5.190883 2.187728 6.231577 2.959847 3.713419 1.097244 6.337043 3.441807 7.433801 2.174771 7.592557 3.923805 8.532099 3.443426 8.605698 2.928800 3.839896 5.338933 5.626150 0.000000 2.844774 3.848566 3.808848 2.975131 5.183799 2.773401 6.226963 2.187832 3.707033 2.958915 6.335613 1.097243 7.428448 3.441865 7.592432 2.174673 8.528333 3.923815 8.604194 3.443390 5.331424 5.617380 2.929262 3.839989 5.639537 0.000000 5.045116 6.423299 4.279781 5.661167 2.754875 8.032187 2.178321 8.459802 4.000173 6.572805 3.439238 8.233943 1.097148 9.424539 3.916783 9.009759 2.177043 10.111928 3.440989 9.924038 3.439323 2.375901 8.589796 8.499474 4.350949 7.654329 0.000000 6.417896 5.046026 5.660904 4.279307 8.030777 2.754976 8.462351 2.178318 6.570259 4.000524 8.240490 3.439241 9.427066 1.097146 9.019354 3.916751 10.117421 2.177045 9.932759 3.440992 8.588012 8.496127 3.439368 2.376103 7.661470 4.351030 9.806662 0.000000 3.233963 2.948246 1.023657 2.071099 2.630767 4.310632 2.449603 4.944703 2.107154 2.876915 2.564623 5.135216 3.313152 5.887122 3.481884 6.193333 4.068665 6.832830 4.142592 6.970903 3.541541 3.230136 4.980464 4.662317 2.641017 4.769288 3.854172 6.129245 0.000000 2.947096 3.233885 2.070948 1.023664 4.309678 2.629851 4.944686 2.448547 2.876066 2.106919 5.137064 2.564545 5.886435 3.311282 6.195661 3.481578 6.832876 4.067016 6.972234 4.141636 4.979843 4.660474 3.541221 3.228230 4.772108 2.641795 6.127463 3.851995 2.832943 0.000000 6.259959 4.521708 4.869794 5.649135 4.732599 6.875249 3.449171 8.093280 5.213367 5.492723 2.172537 8.478162 3.915172 9.110390 1.095551 9.763900 3.438834 10.320323 2.181018 10.619300 5.007641 5.600982 7.067617 6.963481 2.494233 7.922827 5.012317 9.087380 4.100217 6.635929 0.000000 4.511447 6.258179 5.645138 4.868839 6.864642 4.732571 8.085263 3.449158 5.484421 5.212422 8.474244 2.172493 9.100747 3.915138 9.761321 1.095548 10.312526 3.438819 10.614642 2.181021 7.056370 6.949949 5.007902 5.600964 7.920967 2.494047 9.075056 5.012282 6.632570 4.100346 10.211057 0.000000 7.064381 7.319382 5.762543 7.031490 4.730985 9.210477 3.451933 9.911615 5.872826 7.719371 3.922415 9.977993 2.177489 10.795122 3.439399 10.904742 1.095766 11.659666 2.180159 11.714111 5.332854 4.729503 9.758946 9.436076 5.019564 9.466745 2.502469 10.954375 4.970495 7.669603 4.348016 11.133776 0.000000 7.311652 7.064586 7.029964 5.761826 9.205388 4.731061 9.910229 3.451949 7.714438 5.872814 9.981071 3.922428 10.792961 2.177476 10.910554 3.439400 11.660379 1.095766 11.718488 2.180175 9.753394 9.428363 5.332973 4.729655 9.471057 5.019573 10.949221 2.502438 7.669990 4.968603 11.142610 4.348028 12.421933 0.000000 7.545615 6.577566 6.002493 7.036740 5.467585 8.738666 3.944449 9.767493 6.341389 7.293958 3.445787 10.090663 3.443248 10.669500 2.182369 11.236213 2.181097 11.761439 1.095647 12.026607 5.930527 5.945993 9.136324 8.792336 4.346795 9.587378 4.346814 10.648978 5.077572 7.889057 2.515698 11.627250 2.514727 12.518320 0.000000 6.568103 7.544821 7.033801 6.001674 8.729831 5.467659 9.761732 3.944497 7.286814 6.340943 10.089464 3.445797 10.662160 3.443273 11.236971 2.182371 11.756453 2.181121 12.025307 1.095645 9.126916 8.780370 5.930748 5.946124 9.588081 4.346715 10.638493 4.346838 7.887425 5.076695 11.630985 2.515695 12.512228 2.514794 12.958208 0.000000 0.8738586 0.1429910 0.1333374 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= 220 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9892 LenP2D= 31642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.08D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.716619457564 -877.621377936739 0.095241520826 -877.982874840596 -0.361496903857 -878.008397160468 -0.025522319872 -878.093454609500 -0.085057449033 -878.098995961076 -0.005541351576 -878.099596223347 -0.000600262271 -878.099628205719 -0.000031982372 -878.099632903672 -0.000004697953 -878.099495168284 0.000137735388 -878.099495453163 -0.000000284879 -878.099495350301 0.000000102862 -878.099495541308 -0.000000191007 -878.099495551112 -0.000000009804 -878.099495551459 -0.000000000347 -878.099495551556 -0.000000000097 -878.099495551576 -0.000000000020 -878.099495552 17 8.746219353564e+02 -4.923948355473e+03 1.732497972732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85994488e-03 -9.22155436e-01 -1.18743388e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040200638 0.038160287 -0.036744391 0.039537474 0.037866635 0.037813029 0.013371362 0.004488167 0.014945519 -0.013437102 0.004650354 -0.014825701 0.009943977 0.005627395 -0.014869038 -0.010019326 0.004986756 0.015071767 0.000447440 -0.006180587 -0.005677898 -0.000382260 -0.006362471 0.005466064 0.025216595 -0.040736373 0.030524671 -0.024508031 -0.040375532 -0.031646597 -0.009416272 0.006586079 0.000281497 0.009311771 0.006733342 -0.000095338 0.002879926 -0.001831115 -0.000778434 -0.002828787 -0.001897627 0.000737562 -0.003935547 0.005155710 0.008687290 0.003860510 0.005474586 -0.008539306 0.010857493 -0.004348746 0.000353574 -0.010780970 -0.004468817 -0.000486019 0.004442530 0.000819086 0.009493123 -0.004458266 0.001025602 -0.009452300 -0.006987717 -0.005442337 0.002504550 -0.001609091 0.001326818 0.003951577 0.007075745 -0.005219609 -0.002698897 0.001591895 0.001487460 -0.003891398 0.000058691 -0.000973994 -0.000290980 -0.000038987 -0.001002330 0.000235291 0.001669839 -0.002847944 -0.005137359 -0.001629729 -0.003037196 0.005047813 0.000797174 0.000483368 -0.008782179 -0.000823479 0.000222561 0.008804489 -0.001604238 0.001602624 0.002839833 0.001577391 0.001713448 -0.002789287 0.004358304 -0.001929023 0.000635337 -0.004332388 -0.001974544 -0.000688483 0.002563097 0.000059782 0.004569262 -0.002568388 0.000158183 -0.004568641 0.040736373 0.013118449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.116294806211 -878.116329612063 -0.000034805852 -878.116329320073 0.000000291990 -878.116329831571 -0.000000511498 -878.116329885918 -0.000000054347 -878.116329894172 -0.000000008254 -878.116329894938 -0.000000000766 -878.116329895014 -0.000000000076 -878.116329895031 -0.000000000017 -878.116329895 9 8.737319649415e+02 -4.864587834991e+03 1.703253921844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745090 -18.745063 -14.063444 -14.063380 -10.013369 -10.013322 -9.926730 -9.926667 -9.920191 -9.920138 -9.914178 -9.914120 -9.913870 -9.913813 -9.912758 -9.912698 -9.911932 -9.911851 -9.908795 -9.908691 -0.982513 -0.951359 -0.906780 -0.794357 -0.786589 -0.772622 -0.721601 -0.706996 -0.680678 -0.680459 -0.653339 -0.641161 -0.575019 -0.557130 -0.552232 -0.552069 -0.537900 -0.535817 -0.508655 -0.471745 -0.471202 -0.440038 -0.429317 -0.421831 -0.421331 -0.405241 -0.403292 -0.388838 -0.386835 -0.378875 -0.377152 -0.376051 -0.371452 -0.357971 -0.356813 -0.341607 -0.330464 -0.320555 -0.320181 -0.310555 -0.309060 -0.303709 -0.302837 -0.252602 -0.236374 -0.233297 -0.232771 -0.231571 -0.231319 -0.210463 -0.210322 -0.049038 -0.048455 -0.046021 -0.044447 -0.037809 -0.034246 0.056115 0.074188 0.083476 0.085418 0.093426 0.096744 0.101501 0.111944 0.119984 0.127843 0.128423 0.129662 0.134521 0.137712 0.149739 0.155198 0.159799 0.162846 0.165830 0.171856 0.176112 0.176977 0.183464 0.207010 0.209771 0.220401 0.228324 0.236409 0.244260 0.254175 0.258483 0.264703 0.266459 0.269894 0.274969 0.278608 0.287072 0.294257 0.299497 0.316551 0.323123 0.333247 0.337254 0.342543 0.344361 0.352460 0.355026 0.361055 0.361982 0.363489 0.366688 0.366790 0.387850 0.388744 0.391068 0.391367 0.395929 0.401475 0.403456 0.408215 0.411845 0.420498 0.422834 0.434022 0.451780 0.469260 0.470231 0.475902 0.479684 0.485766 0.499032 0.500718 0.506699 0.508627 0.540533 0.557992 0.562449 0.575092 0.579817 0.600203 0.604487 0.615818 0.624479 0.625368 0.629017 0.653831 0.667126 0.685575 0.694053 0.725158 0.733130 0.740108 0.749834 0.772201 0.792176 0.806425 0.842793 0.843234 0.851018 0.870649 0.900742 0.903796 0.905082 0.908021 0.908224 0.912241 0.933781 0.944002 0.965886 0.984832 0.990774 0.999262 1.023887 1.034411 1.055383 1.068270 1.086473 1.127809 1.133868 1.144015 1.164356 1.167673 1.175868 1.252985 1.258391 1.301195 1.306616 1.320434 1.382328 1.383842 1.438578 1.485323 1.496306 1.653222 1.769017 22.291147 22.311635 22.440609 22.444491 22.533652 22.535273 22.547898 22.548778 22.624960 22.626060 22.658889 22.662040 22.675458 22.679584 22.770736 22.771961 31.419266 31.482895 41.534794 41.585053 29.117317 29.117386 22.046883 22.045903 15.957849 15.957847 15.955700 15.955727 15.954863 15.954867 15.955449 15.955439 15.955529 15.955542 15.956179 15.956181 15.955936 15.955934 15.954416 15.954412 2.189063 2.594616 2.503656 1.651816 1.480446 1.826938 1.517100 1.630377 1.605318 1.608875 1.667090 1.609581 1.722988 1.592277 1.487751 1.463212 1.471637 1.482562 1.514901 1.044256 1.062401 1.422781 1.291984 1.456306 1.302160 1.253916 1.406378 1.428276 1.395713 1.315829 1.233941 1.245324 1.303982 2.065905 1.956040 1.485044 1.222496 1.153378 1.337904 1.449010 1.500862 1.363055 1.404724 1.944089 1.506708 1.202913 1.209963 1.470119 1.902888 2.121935 2.166141 1.513396 1.394344 1.381528 1.404970 2.141319 2.042871 1.987992 1.487181 1.555557 1.544649 1.267353 1.201080 1.352012 1.261451 1.675466 1.180175 1.179308 1.152503 1.314652 1.273576 1.399837 1.326047 1.309846 1.433324 1.469287 1.223109 1.243385 1.744795 1.537211 1.443497 1.596995 1.077600 1.395413 1.129785 1.481588 1.447244 1.165660 1.187237 1.195184 1.275043 1.328619 1.399118 1.488103 1.445873 1.830573 1.747997 1.677921 1.679525 1.364140 1.847859 1.871098 1.714851 1.589347 1.933932 1.990649 2.114033 1.935719 1.772412 1.836263 1.738480 1.884704 1.809293 1.675137 1.608218 1.929576 1.690018 1.676345 2.123425 2.168451 2.147333 1.993785 1.934295 2.263417 2.015815 2.182142 2.413061 2.905167 2.558502 2.119405 2.211340 1.992262 2.213120 2.163458 1.946519 2.069725 2.297037 2.610588 1.969738 2.006129 3.177361 3.009401 2.028583 2.081562 2.351037 2.167209 2.424535 2.686124 2.639116 2.306473 2.593497 2.429756 2.456624 2.615941 2.547870 2.687208 2.835805 2.842341 2.903924 2.869417 2.884076 2.881066 2.872553 2.792202 2.882257 2.867796 2.944361 2.974947 3.004273 2.882227 2.952255 2.863137 2.916611 2.744218 2.672139 2.672093 2.746556 2.838112 2.556508 2.591020 2.723605 2.779792 3.710280 2.789741 2.698949 2.808698 2.817430 3.479648 2.909596 3.036269 5.119359 5.234384 57.410094 57.408846 57.399481 57.404773 57.408605 57.409568 57.405987 57.405717 57.401376 57.399824 57.386799 57.384263 57.395514 57.393492 57.381328 57.381926 80.096542 80.049032 105.846266 105.841623 8.737319649414D+02 PT4500.100S 2018-01-11T11:03:07.000+01:00 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205768 -0.205613 -0.333334 -0.333401 -0.628184 -0.628022 0.428393 0.428226 0.209251 0.209116 -0.383331 -0.383716 -0.431608 -0.431059 -0.242048 -0.242167 -0.229211 -0.229333 -0.252852 -0.252845 0.254680 0.238731 0.254754 0.238636 0.294909 0.295096 0.238997 0.238935 0.337548 0.337482 0.239311 0.239303 0.230550 0.230543 0.234012 0.234017 0.00000 -10.01332 -9.92673 -9.92667 -9.92019 -9.92014 -9.91418 -9.91412 -9.91387 -9.91381 -9.91276 -9.91270 -9.91193 -9.91185 -9.90879 -9.90869 -0.98251 -0.95136 -0.90678 -0.79436 -0.78659 -0.77262 -0.72160 -0.70700 -0.68068 -0.68046 -0.65334 -0.64116 -0.57502 -0.55713 -0.55223 -0.55207 -0.53790 -0.53582 -0.50865 -0.47175 -0.47120 -0.44004 -0.42932 -0.42183 -0.42133 -0.40524 -0.40329 -0.38884 -0.38684 -0.37887 -0.37715 -0.37605 -0.37145 -0.35797 -0.35681 -0.34161 -0.33046 -0.32055 -0.32018 -0.31056 -0.30906 -0.30371 -0.30284 -0.25260 -0.23637 -0.23330 -0.23277 -0.23157 -0.23132 -0.21046 -0.21032 -0.04904 -0.04845 -0.04602 -0.04445 -0.03781 -0.03425 0.05612 0.07419 0.08348 0.08542 0.09343 0.09674 0.10150 0.11194 0.11998 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|22 H 1S|2S|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 1.13252 0.85918 0.97328 0.85841 1.23236 1.08545 1.06041 0.37636 0.34590 0.33045 1.13252 0.85918 0.97331 0.85832 1.23609 1.07953 1.06257 0.37917 0.34589 0.32761 1.15919 0.83114 0.82878 0.71806 0.86390 1.12552 1.09764 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0.81415 0.75658 0.52541 0.84227 0.82495 0.93536 0.08867 0.14121 0.12692 1.17442 0.81415 0.75584 0.52410 0.86011 0.83235 0.91017 0.18969 0.20029 -0.04041 1.17442 0.81415 0.75583 0.52411 0.85701 0.83628 0.90936 0.19128 0.19674 -0.03847 1.17442 0.81417 0.75541 0.53756 0.85038 0.82248 0.92877 0.12515 0.13934 0.09528 1.17442 0.81417 0.75541 0.53759 0.84759 0.82549 0.92854 0.12865 0.13199 0.09919 0.50331 0.23920 0.50728 0.24483 0.50331 0.23922 0.50728 0.24487 0.51056 0.20639 0.51052 0.20627 0.51621 0.24959 0.51622 0.24961 0.48487 0.15733 0.48488 0.15736 0.51531 0.24907 0.51531 0.24905 0.51587 0.25566 0.51587 0.25568 0.51557 0.25300 0.51558 0.25302 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.254320 -0.254185 -0.338545 -0.338358 -0.618899 -0.618823 0.404599 0.404330 0.225794 0.225601 -0.374326 -0.374082 -0.426741 -0.426733 -0.229856 -0.229938 -0.220706 -0.220711 -0.242970 -0.243043 0.257497 0.247888 0.257470 0.247842 0.283058 0.283216 0.234198 0.234175 0.357800 0.357759 0.235622 0.235635 0.228479 0.228446 0.231425 0.231403 0.00000 1.49476063e-02 -1.36204917e+00 -2.12414513e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0380 -3.4620 -0.0540 3.4626 -97.7354 -120.2077 -113.3839 0.1465 3.5072 -0.0737 12.7069 -9.7654 -2.9416 0.1465 3.5072 -0.0737 2.0017 -47.5849 -1.1953 -0.6803 -78.4898 -0.8272 0.0929 -29.4884 0.0964 -7.5126 -8092.4809 -573.5852 -1888.4675 -14.5699 -1142.8301 -12.1940 1.4162 -1016.9326 -1.3893 -1437.1609 -1491.3416 -464.5973 -1.5802 -417.6176 -5.4717 0 -878.1163299 6.134E-9 2.769E-5 9.4472906,-7.2603115,-2.1869791,0.1089215,2.6075047,-0.0548211 C01 [X(C16H16N2O2)] 0.0149476 -1.3620492 -0.0212415 @ 0.000001431 -0.000004579 -0.000006111 0.000008509 0.000003696 -0.000019224 -0.000080553 -0.000043733 0.000067436 0.000112713 -0.000030011 -0.000067359 0.000010715 -0.000027280 0.000073538 -0.000013264 -0.000012547 -0.000074020 0.000000612 -0.000010212 -0.000066281 -0.000003249 -0.000021256 0.000057549 -0.000024012 0.000061943 -0.000064665 0.000012018 0.000034915 0.000106120 -0.000006949 0.000017666 0.000007314 -0.000006568 0.000029512 -0.000011116 0.000008017 0.000000058 0.000013752 -0.000015566 0.000003995 -0.000012970 -0.000002197 0.000016445 0.000014942 0.000002338 0.000019997 -0.000012979 0.000015977 -0.000011247 -0.000005186 -0.000016752 -0.000012118 0.000005297 -0.000000797 -0.000007958 0.000022106 0.000002388 -0.000012082 -0.000023052 -0.000009417 0.000002573 -0.000012314 -0.000002213 0.000007938 0.000000833 0.000001566 0.000000359 0.000015500 0.000001797 0.000008474 -0.000004082 -0.000003057 -0.000005047 0.000000100 0.000004271 -0.000008489 -0.000005002 -0.000000278 -0.000008174 -0.000010329 -0.000000877 -0.000007277 0.000011005 0.000029423 0.000014447 -0.000017624 -0.000025912 0.000017870 0.000015824 -0.000004748 0.000000270 0.000006817 0.000005850 -0.000001144 -0.000006098 0.000007929 -0.000005437 0.000001895 -0.000007685 -0.000005848 -0.000002059 0.000005869 -0.000002674 0.000008241 -0.000007327 -0.000003045 -0.000007800 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000238532 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18849.inp" -scrdir="/scratch/" chk=000238532-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238532 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000036 0.076121 0.028847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.202205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.4856385298 232 544 232 71 71 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 36 36 36 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730389 0.000000 2.329199 2.771659 0.000000 2.770992 2.329267 1.400359 0.000000 2.460504 4.367500 2.482103 3.780148 0.000000 4.364098 2.460654 3.779926 2.481866 5.905514 0.000000 3.761419 4.430742 2.882336 4.225595 1.523727 6.333847 0.000000 4.424574 3.761096 4.224244 2.881851 6.330608 1.523747 7.009455 0.000000 1.262708 3.374442 1.399214 2.416720 1.537839 4.491675 2.611610 4.806952 0.000000 3.373066 1.262679 2.416918 1.399222 4.492985 1.537869 4.810690 2.611388 3.192425 0.000000 4.261236 3.715929 3.145338 4.230661 2.561664 5.946259 1.422606 6.897253 3.172402 4.420723 0.000000 3.707607 4.259928 4.227855 3.144628 5.939806 2.561674 6.893651 1.422629 4.414741 3.171668 6.990203 0.000000 4.913908 5.691312 3.897301 5.263594 2.554754 7.511368 1.418061 8.118887 3.760190 6.002857 2.443937 8.022876 0.000000 5.684807 4.914169 5.262498 3.896696 7.508121 2.554842 8.119271 1.418072 5.999070 3.760232 8.027270 2.443939 9.122531 0.000000 5.652057 4.555450 4.275965 5.263464 3.859403 6.842487 2.460674 7.913213 4.526039 5.365076 1.412345 8.171986 2.819642 8.948273 0.000000 4.545899 5.650735 5.260147 4.275099 6.833886 3.859408 7.907494 2.460677 5.357840 4.525307 8.170335 1.412331 8.941287 2.819612 9.383166 0.000000 6.162095 6.274397 4.859389 6.127705 3.858575 8.241613 2.462986 9.000564 4.959199 6.731473 2.826662 9.073768 1.413912 9.945132 2.444117 10.064250 0.000000 6.266533 6.162035 6.125927 4.858677 8.236230 3.858664 8.998712 2.463021 6.726317 4.959083 9.076230 2.826676 9.942472 1.413921 10.069186 2.444100 10.859034 0.000000 6.475269 5.794654 5.020344 6.131434 4.372011 7.947958 2.848803 8.911941 5.273978 6.459690 2.453120 9.143952 2.449178 9.868974 1.414897 10.267558 1.413499 10.920891 0.000000 5.785599 6.474559 6.128740 5.019558 7.940233 4.372086 8.907386 2.848852 6.453099 5.273566 9.143757 2.453145 9.863156 2.449187 10.269384 1.414905 10.917436 1.413498 11.107149 0.000000 2.583316 4.660827 3.293247 4.437669 1.106022 6.281891 2.177344 6.737877 2.108584 4.924973 2.925141 6.225354 3.228711 8.011762 4.232739 7.128487 4.451118 8.734479 4.858034 8.345637 0.000000 2.862151 5.314011 3.046011 4.334016 1.106738 6.600600 2.174438 6.821767 2.142958 5.263053 3.472901 6.314832 2.640577 7.914391 4.634731 7.021604 4.052444 8.491522 4.870835 8.091915 1.767543 0.000000 4.657785 2.582992 4.437397 3.293200 6.282139 1.106014 6.741453 2.177407 4.923896 2.108446 6.232198 2.925367 8.015382 3.228820 7.137584 4.232974 8.740299 4.451275 8.353857 4.858252 6.480501 7.065232 0.000000 5.311148 2.863182 4.334282 3.045433 6.601940 1.106740 6.826812 2.174464 5.262509 2.143208 6.323313 3.472909 7.919738 2.640728 7.032860 4.634750 8.499442 4.052599 8.102469 4.870952 7.066363 7.308190 1.767674 0.000000 3.850429 2.853241 2.975769 3.812161 2.773273 5.190884 2.187728 6.231578 2.959847 3.713420 1.097244 6.337043 3.441807 7.433802 2.174771 7.592558 3.923806 8.532100 3.443426 8.605699 2.928800 3.839896 5.338933 5.626151 0.000000 2.844774 3.848565 3.808849 2.975130 5.183800 2.773400 6.226963 2.187832 3.707034 2.958915 6.335613 1.097243 7.428449 3.441865 7.592432 2.174674 8.528333 3.923816 8.604195 3.443390 5.331425 5.617381 2.929261 3.839989 5.639537 0.000000 5.045116 6.423299 4.279781 5.661168 2.754875 8.032188 2.178322 8.459803 4.000173 6.572805 3.439239 8.233943 1.097148 9.424539 3.916783 9.009760 2.177043 10.111929 3.440989 9.924039 3.439323 2.375902 8.589797 8.499474 4.350949 7.654330 0.000000 6.417896 5.046026 5.660904 4.279306 8.030777 2.754975 8.462350 2.178317 6.570259 4.000524 8.240490 3.439240 9.427066 1.097146 9.019354 3.916751 10.117421 2.177044 9.932760 3.440992 8.588012 8.496127 3.439368 2.376102 7.661470 4.351030 9.806662 0.000000 3.233962 2.948246 1.023657 2.071100 2.630767 4.310633 2.449602 4.944704 2.107154 2.876915 2.564622 5.135216 3.313152 5.887123 3.481883 6.193333 4.068665 6.832831 4.142593 6.970903 3.541541 3.230136 4.980464 4.662318 2.641018 4.769288 3.854172 6.129245 0.000000 2.947095 3.233885 2.070948 1.023663 4.309677 2.629851 4.944686 2.448548 2.876065 2.106919 5.137064 2.564545 5.886435 3.311282 6.195660 3.481578 6.832877 4.067017 6.972234 4.141636 4.979843 4.660473 3.541222 3.228230 4.772108 2.641795 6.127463 3.851995 2.832943 0.000000 6.259959 4.521708 4.869794 5.649135 4.732599 6.875250 3.449171 8.093280 5.213367 5.492723 2.172537 8.478161 3.915172 9.110390 1.095552 9.763900 3.438835 10.320324 2.181018 10.619300 5.007642 5.600983 7.067617 6.963481 2.494232 7.922827 5.012318 9.087379 4.100217 6.635928 0.000000 4.511448 6.258178 5.645137 4.868839 6.864642 4.732571 8.085263 3.449158 5.484421 5.212422 8.474245 2.172493 9.100747 3.915138 9.761320 1.095548 10.312526 3.438819 10.614642 2.181022 7.056369 6.949949 5.007901 5.600964 7.920967 2.494047 9.075057 5.012281 6.632570 4.100346 10.211056 0.000000 7.064381 7.319382 5.762543 7.031491 4.730985 9.210477 3.451933 9.911615 5.872826 7.719371 3.922415 9.977993 2.177489 10.795123 3.439399 10.904743 1.095766 11.659667 2.180159 11.714112 5.332854 4.729504 9.758947 9.436077 5.019564 9.466745 2.502469 10.954376 4.970495 7.669604 4.348017 11.133776 0.000000 7.311651 7.064586 7.029963 5.761825 9.205388 4.731060 9.910228 3.451948 7.714438 5.872814 9.981071 3.922427 10.792961 2.177475 10.910553 3.439399 11.660379 1.095764 11.718488 2.180175 9.753393 9.428363 5.332973 4.729654 9.471057 5.019572 10.949221 2.502438 7.669990 4.968603 11.142610 4.348028 12.421933 0.000000 7.545615 6.577566 6.002494 7.036741 5.467585 8.738667 3.944449 9.767494 6.341389 7.293958 3.445787 10.090663 3.443248 10.669500 2.182370 11.236214 2.181096 11.761439 1.095647 12.026607 5.930528 5.945994 9.136325 8.792337 4.346796 9.587379 4.346814 10.648978 5.077572 7.889057 2.515699 11.627250 2.514727 12.518319 0.000000 6.568103 7.544820 7.033801 6.001673 8.729831 5.467658 9.761732 3.944496 7.286813 6.340943 10.089464 3.445797 10.662160 3.443272 11.236971 2.182370 11.756453 2.181121 12.025308 1.095645 9.126916 8.780370 5.930748 5.946123 9.588081 4.346715 10.638493 4.346837 7.887425 5.076694 11.630985 2.515695 12.512228 2.514793 12.958208 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s1s3s5;s2s4s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s5;s5;s6;s6;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8738587 0.1429910 0.1333374 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= 11628 NPrTT= 59808 LenC2= 9892 LenP2D= 31642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.08D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.729821048836 -877.503319410284 0.226501638552 -878.010595451277 -0.507276040993 -878.087986179539 -0.077390728262 -878.109348521296 -0.021362341757 -878.115931590305 -0.006583069009 -878.116220447465 -0.000288857159 -878.116231751810 -0.000011304346 -878.116291035292 -0.000059283482 -878.116289164612 0.000001870680 -878.116291641015 -0.000002476403 -878.116291605369 0.000000035646 -878.116291676196 -0.000000070827 -878.116291680661 -0.000000004465 -878.116291680740 -0.000000000080 -878.116291680745 -0.000000000005 -878.116291681 16 8.737322336074e+02 -4.864588399307e+03 1.703254235489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605204. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 3.40D+02 6.78D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.03D+02 2.01D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.08D-01 6.80D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 9.30D-05 7.70D-04. 77 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 2.70D-08 1.10D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.01D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.02D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.262 21.122 184.327 0.007 -0.005 133.090 359.374 56.491 379.452 0.021 -0.022 273.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2527.600S 2018-01-11T11:13:52.000+01:00 -18.74509 -18.74506 -14.06345 -14.06338 -10.01337 -10.01332 -9.92672 -9.92666 -9.92019 -9.92014 -9.91417 -9.91411 -9.91386 -9.91381 -9.91275 -9.91269 -9.91192 -9.91184 -9.90879 -9.90868 -0.98251 -0.95136 -0.90678 -0.79435 -0.78658 -0.77262 -0.72160 -0.70699 -0.68068 -0.68046 -0.65334 -0.64116 -0.57502 -0.55713 -0.55223 -0.55207 -0.53790 -0.53582 -0.50866 -0.47174 -0.47119 -0.44004 -0.42931 -0.42183 -0.42133 -0.40524 -0.40329 -0.38884 -0.38683 -0.37887 -0.37715 -0.37605 -0.37145 -0.35797 -0.35681 -0.34161 -0.33046 -0.32055 -0.32018 -0.31055 -0.30906 -0.30371 -0.30283 -0.25260 -0.23637 -0.23329 -0.23277 -0.23157 -0.23132 -0.21046 -0.21032 -0.04904 -0.04845 -0.04601 -0.04444 -0.03781 -0.03425 0.05612 0.07419 0.08348 0.08542 0.09343 0.09675 0.10151 0.11195 0.11998 0.12785 0.12842 0.12967 0.13453 0.13771 0.14974 0.15520 0.15980 0.16284 0.16583 0.17186 0.17612 0.17698 0.18347 0.20701 0.20977 0.22042 0.22835 0.23642 0.24426 0.25420 0.25849 0.26471 0.26646 0.26990 0.27497 0.27862 0.28708 0.29428 0.29952 0.31656 0.32315 0.33327 0.33728 0.34256 0.34438 0.35251 0.35504 0.36105 0.36198 0.36352 0.36671 0.36681 0.38785 0.38874 0.39108 0.39138 0.39595 0.40151 0.40349 0.40825 0.41187 0.42053 0.42284 0.43403 0.45180 0.46927 0.47025 0.47591 0.47969 0.48578 0.49904 0.50074 0.50670 0.50863 0.54053 0.55803 0.56247 0.57510 0.57983 0.60021 0.60449 0.61583 0.62449 0.62538 0.62902 0.65385 0.66714 0.68558 0.69407 0.72516 0.73313 0.74010 0.74984 0.77223 0.79216 0.80642 0.84282 0.84324 0.85100 0.87063 0.90074 0.90378 0.90507 0.90803 0.90823 0.91225 0.93379 0.94400 0.96589 0.98484 0.99079 0.99926 1.02390 1.03441 1.05538 1.06830 1.08649 1.12781 1.13387 1.14402 1.16436 1.16768 1.17587 1.25299 1.25839 1.30118 1.30663 1.32045 1.38233 1.38383 1.43856 1.48533 1.49631 1.65323 1.76902 22.29115 22.31164 22.44061 22.44449 22.53366 22.53528 22.54791 22.54879 22.62497 22.62607 22.65890 22.66205 22.67547 22.67959 22.77074 22.77197 31.41926 31.48289 41.53480 41.58506 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.254353 -0.254206 -0.338499 -0.338323 -0.618961 -0.618916 0.404635 0.404408 0.225823 0.225626 -0.374349 -0.374085 -0.426671 -0.426718 -0.229813 -0.229894 -0.220709 -0.220737 -0.242984 -0.243051 0.257516 0.247889 0.257495 0.247852 0.283065 0.283219 0.234142 0.234134 0.357781 0.357737 0.235596 0.235614 0.228467 0.228445 0.231424 0.231401 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 O O N N C C C C C C C C C C C C C C C C -0.254353 -0.254206 0.019283 0.019415 -0.113557 -0.113569 0.404635 0.404408 0.225823 0.225626 -0.091284 -0.090866 -0.192529 -0.192585 0.005783 0.005720 0.007758 0.007708 -0.011560 -0.011650 0.00000 3.15528880e-03 -3.87360936e-03 1.36230068e+00 2.35262236e+02 2.11221241e+01 1.84326597e+02 7.17444479e-03 -4.91068642e-03 1.33089722e+02 -12.0162 -8.0966 0.0002 0.0006 0.0006 3.3304 6.7476 27.2702 29.6216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.9790 25.7821 29.4892 38.4031 53.5293 57.1946 64.3362 87.3389 127.7862 185.6797 246.9135 287.4996 301.2045 303.8379 325.0945 342.2016 369.8288 404.2305 404.3287 453.4146 473.2818 521.4446 542.7682 557.8906 592.1812 611.7529 612.5127 621.2448 621.4089 639.9580 701.8476 707.2638 715.0745 756.2797 764.4429 819.1827 819.8727 858.9122 859.5923 905.7671 907.7274 920.2040 934.3055 944.4009 947.4105 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