Gaussian 09 GINC-KIMIK2161 CBGUSER 000151103 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.2,11.2,12.2/rA:30N2N2CCCCCCC2CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2434.inp" -scrdir="/scratch/" chk=000151103.chk nprocshared=12 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 000151103 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 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 3 9 9 10 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 11 12 24 25 26 27 28 29 30 1.4695 1.1725 1.1746 1.4646 1.5292 1.529 1.1 1.5284 1.0964 1.0978 1.5285 1.0976 1.0966 1.5254 1.0967 1.0959 1.5253 1.096 1.0968 1.097 1.0958 1.5215 1.5214 1.0996 1.0952 1.0952 1.0958 1.0948 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 2 11 11 12 10 10 10 25 25 26 10 10 10 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.2858 114.4983 109.2336 109.0511 110.7059 112.1547 108.6386 107.0479 112.7395 111.0913 108.6268 109.2472 108.4378 106.4679 112.7498 108.8847 110.2942 108.5908 109.2994 106.8327 111.6904 109.7102 109.5067 109.5058 109.541 106.7612 111.6973 109.5141 109.6932 109.5872 109.472 106.7509 111.5993 109.4431 109.6564 109.4368 109.6592 106.9316 108.9423 108.9466 111.5426 111.7549 108.6172 107.0528 110.8221 111.389 111.2351 107.7578 108.0153 107.4565 111.0128 110.6718 111.267 108.1066 108.1715 107.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 1 1 9 9 2 2 14 14 -1 -2 180.7056 estimate D2E/DX2|estimate D2E/DX2 180.8733 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 3 9 9 9 9 9 9 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 4 5 13 11 12 24 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 0.003 88.6015 -148.5084 -30.9854 88.9252 -148.926 -30.9661 70.2468 -52.7603 -169.5442 -50.7724 -173.7795 69.4365 -168.8974 68.0955 -48.6884 -70.3729 169.0424 52.1184 50.7515 -69.8332 173.2428 169.8159 49.2311 -67.6928 52.9757 -68.6392 174.4955 177.0055 55.3906 -61.4747 -67.3418 171.0433 54.178 -52.937 -174.5246 68.628 67.8159 -53.7718 -170.6192 -175.9846 62.4277 -54.4196 -54.8206 66.4648 -176.5319 66.9123 -171.8024 -54.799 -176.3205 -55.0352 61.9681 54.7978 -66.4911 176.5076 176.3432 55.0543 -61.947 -66.8949 171.8161 54.8148 178.4762 -61.5637 58.2932 58.0414 178.0015 -62.1416 -59.8376 60.1226 179.9795 179.9233 59.8726 -59.5461 -59.6444 -179.6951 60.8862 59.1676 -60.8831 179.6981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5526 LenP2D= 18832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.78D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00360 0.00478 0.00515 0.00538 0.00639 0.00943 0.01792 0.02055 0.02396 0.03354 0.03929 0.04129 0.04209 0.04340 0.04519 0.04869 0.04901 0.05031 0.05185 0.05552 0.05623 0.05676 0.05713 0.05742 0.05780 0.06056 0.06361 0.06857 0.07336 0.07692 0.08020 0.08074 0.08107 0.08167 0.08248 0.08392 0.08964 0.11737 0.12060 0.13047 0.13827 0.15516 0.15755 0.15956 0.16010 0.16081 0.16156 0.16343 0.17615 0.19007 0.20170 0.21469 0.25357 0.27649 0.28406 0.28890 0.29331 0.29804 0.30020 0.30524 0.32635 0.33607 0.33687 0.33880 0.33969 0.33988 0.34032 0.34067 0.34090 0.34118 0.34144 0.34156 0.34188 0.34197 0.34227 0.34264 0.34426 0.34443 0.35015 0.36160 0.41994 0.95535 1.14830 RFO step: Lambda=-8.23391179D-09. 1 2 3 0.02773525 0.00068563 0.00000030 0.00025605 0.00000028 0.00000026 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 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 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 2.79911 2.35373 2.35633 2.79584 2.93149 2.93433 2.09939 2.92156 2.09075 2.09675 2.92178 2.09722 2.09071 2.92530 2.09239 2.09238 2.92557 2.09218 2.09225 2.09864 2.09246 2.92179 2.91521 2.09860 2.08833 2.08860 2.08961 2.08832 2.08496 2.08791 2.32046 2.32233 1.90643 1.91051 1.91776 1.92719 1.90313 1.89881 1.95117 1.91107 1.88012 1.93141 1.91333 1.87446 1.95472 1.87819 1.91008 1.91366 1.93124 1.87343 1.94090 1.89700 1.91721 1.90673 1.92706 1.87341 1.94120 1.91599 1.89815 1.92732 1.90690 1.87274 1.93791 1.90812 1.92159 1.90862 1.92139 1.86470 1.96956 1.89337 1.86082 1.95706 1.89373 1.88510 1.92545 1.93894 1.92637 1.88974 1.88942 1.89263 1.92831 1.92514 1.92827 1.89798 1.89658 1.88663 3.30298 3.26781 -1.75127 2.23076 -1.94039 0.14380 0.41279 2.59237 -1.66450 1.14389 -1.00292 -3.03619 -0.95796 -3.10477 1.14515 -3.04332 1.09306 -0.94020 -1.14512 3.03365 1.00321 0.95428 -1.15013 3.10261 3.04225 0.93783 -1.09261 0.97491 -1.12473 3.11351 3.11012 1.01049 -1.03446 -1.10872 3.07483 1.02988 -0.96532 -3.10361 1.13545 1.11836 -1.01992 -3.06405 -3.10164 1.04326 -1.00087 -0.97076 1.13658 -3.10317 1.12311 -3.05273 -1.00930 -3.10367 -0.99632 1.04711 0.96527 -1.14178 3.09779 3.09701 0.98996 -1.05366 -1.13033 3.04581 1.00220 -3.10338 -1.00757 1.09248 1.03534 3.13116 -1.05198 -1.04530 1.05052 -3.13262 3.03569 0.93667 -1.14820 -1.06055 3.12361 1.03875 1.02514 -1.07388 3.12444 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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 0.00001 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 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00015 -0.00011 0.00010 0.00018 0.00012 -0.00012 0.00001 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00004 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00009 -0.00016 0.00005 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00059 -0.00059 0.00023 -0.00030 0.00009 -0.00004 -0.00007 0.00010 0.00006 -0.00003 -0.00002 0.00003 0.00000 -0.00004 -0.00010 0.00008 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00004 0.00007 -0.00005 0.00000 0.00001 -0.00008 0.00000 0.00005 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00052 -0.00019 0.00059 -0.00005 -0.00006 0.00030 0.00001 0.00001 -0.00010 0.00002 0.00005 0.00002 0.00005 0.00006 -0.00011 0.00000 0.00005 -0.00007 0.00069 -0.00206 0.00056 -0.00912 -0.00921 -0.00922 0.01580 0.01523 0.01579 -0.00032 -0.00037 -0.00030 -0.00006 -0.00012 -0.00005 -0.00011 -0.00017 -0.00010 0.00014 0.00011 0.00004 0.00020 0.00018 0.00011 0.00015 0.00013 0.00005 -0.00016 -0.00011 -0.00008 -0.00014 -0.00009 -0.00006 -0.00017 -0.00012 -0.00009 -0.00026 -0.00027 -0.00025 -0.00020 -0.00021 -0.00020 -0.00017 -0.00018 -0.00016 0.00016 0.00011 0.00010 0.00015 0.00011 0.00009 0.00011 0.00007 0.00005 0.00009 0.00015 0.00013 0.00010 0.00016 0.00014 0.00015 0.00021 0.00020 -0.00081 -0.00077 -0.00081 -0.00013 -0.00010 -0.00013 -0.00043 -0.00040 -0.00043 0.00127 0.00119 0.00130 0.00043 0.00035 0.00047 0.00053 0.00045 0.00056 -0.00037 -0.00024 0.00021 0.00041 0.00025 -0.00020 0.00001 0.00007 0.00007 0.00005 -0.00005 0.00003 -0.00003 0.00005 0.00006 0.00004 0.00000 -0.00003 0.00006 0.00004 -0.00001 0.00007 -0.00032 0.00017 0.00002 0.00003 -0.00005 0.00004 0.00002 -0.00003 0.00134 -0.00121 0.00060 -0.00063 0.00008 -0.00007 -0.00017 0.00019 0.00022 0.00007 -0.00003 -0.00007 -0.00008 -0.00011 -0.00021 0.00022 -0.00003 0.00008 -0.00002 -0.00003 0.00010 0.00019 -0.00007 0.00006 -0.00006 -0.00022 0.00004 0.00004 -0.00023 0.00001 0.00009 0.00005 0.00019 -0.00013 -0.00005 -0.00001 0.00007 -0.00007 -0.00123 -0.00045 0.00147 -0.00009 -0.00017 0.00063 -0.00006 0.00005 -0.00018 0.00003 0.00009 0.00007 0.00014 0.00010 -0.00021 0.00000 0.00014 -0.00016 0.00154 -0.00524 0.00018 -0.02221 -0.02231 -0.02241 0.04076 0.03946 0.04073 -0.00038 -0.00048 -0.00036 0.00006 -0.00004 0.00008 -0.00003 -0.00013 -0.00001 0.00018 0.00006 -0.00001 0.00048 0.00036 0.00029 0.00035 0.00023 0.00016 -0.00080 -0.00105 -0.00086 -0.00062 -0.00087 -0.00067 -0.00085 -0.00110 -0.00091 -0.00055 -0.00061 -0.00056 -0.00035 -0.00041 -0.00036 -0.00035 -0.00041 -0.00036 0.00081 0.00083 0.00063 0.00115 0.00116 0.00097 0.00088 0.00089 0.00070 -0.00006 -0.00001 0.00004 0.00001 0.00007 0.00012 0.00014 0.00019 0.00024 -0.00180 -0.00176 -0.00176 -0.00021 -0.00018 -0.00018 -0.00082 -0.00079 -0.00079 0.00326 0.00311 0.00338 0.00129 0.00114 0.00141 0.00143 0.00129 0.00155 -0.00052 -0.00035 0.00031 0.00059 0.00037 -0.00032 0.00002 0.00009 0.00009 0.00005 -0.00006 0.00005 -0.00004 0.00009 0.00009 0.00005 0.00001 -0.00004 0.00009 0.00004 -0.00001 0.00016 -0.00048 0.00022 0.00003 0.00005 -0.00007 0.00005 0.00002 -0.00003 0.00192 -0.00180 0.00083 -0.00093 0.00017 -0.00011 -0.00024 0.00029 0.00028 0.00003 -0.00005 -0.00004 -0.00009 -0.00015 -0.00031 0.00030 -0.00003 0.00011 -0.00004 0.00000 0.00007 0.00022 -0.00006 0.00001 0.00001 -0.00027 0.00004 0.00004 -0.00031 0.00001 0.00014 0.00007 0.00020 -0.00018 -0.00004 -0.00003 0.00011 -0.00007 -0.00175 -0.00063 0.00206 -0.00014 -0.00023 0.00092 -0.00005 0.00006 -0.00028 0.00005 0.00014 0.00009 0.00019 0.00016 -0.00032 0.00000 0.00019 -0.00022 0.00222 -0.00729 0.00074 -0.03133 -0.03152 -0.03163 0.05656 0.05469 0.05652 -0.00069 -0.00085 -0.00066 0.00000 -0.00016 0.00003 -0.00014 -0.00030 -0.00011 0.00032 0.00018 0.00004 0.00068 0.00054 0.00040 0.00050 0.00036 0.00021 -0.00096 -0.00116 -0.00094 -0.00075 -0.00096 -0.00073 -0.00102 -0.00122 -0.00100 -0.00080 -0.00087 -0.00080 -0.00056 -0.00063 -0.00056 -0.00052 -0.00059 -0.00052 0.00097 0.00094 0.00073 0.00130 0.00127 0.00106 0.00099 0.00096 0.00075 0.00002 0.00014 0.00018 0.00011 0.00023 0.00026 0.00029 0.00040 0.00044 -0.00261 -0.00254 -0.00257 -0.00035 -0.00027 -0.00031 -0.00126 -0.00118 -0.00122 0.00453 0.00430 0.00468 0.00172 0.00150 0.00188 0.00196 0.00173 0.00211 2.79859 2.35338 2.35664 2.79643 2.93186 2.93401 2.09942 2.92165 2.09084 2.09681 2.92172 2.09727 2.09067 2.92539 2.09248 2.09243 2.92559 2.09214 2.09234 2.09869 2.09245 2.92195 2.91473 2.09882 2.08836 2.08866 2.08954 2.08837 2.08499 2.08789 2.32238 2.32054 1.90726 1.90958 1.91792 1.92708 1.90288 1.89910 1.95144 1.91110 1.88007 1.93137 1.91324 1.87431 1.95441 1.87848 1.91005 1.91377 1.93120 1.87342 1.94097 1.89722 1.91715 1.90675 1.92707 1.87314 1.94124 1.91603 1.89784 1.92733 1.90704 1.87282 1.93810 1.90794 1.92155 1.90859 1.92150 1.86463 1.96781 1.89274 1.86288 1.95692 1.89350 1.88602 1.92540 1.93900 1.92610 1.88980 1.88956 1.89271 1.92850 1.92530 1.92795 1.89798 1.89677 1.88641 3.30520 3.26052 -1.75052 2.19944 -1.97191 0.11216 0.46936 2.64706 -1.60798 1.14319 -1.00378 -3.03685 -0.95796 -3.10493 1.14518 -3.04346 1.09276 -0.94032 -1.14479 3.03383 1.00325 0.95497 -1.14959 3.10301 3.04275 0.93819 -1.09240 0.97395 -1.12589 3.11257 3.10937 1.00953 -1.03520 -1.10974 3.07361 1.02888 -0.96613 -3.10448 1.13464 1.11781 -1.02055 -3.06461 -3.10216 1.04267 -1.00139 -0.96979 1.13753 -3.10244 1.12441 -3.05146 -1.00824 -3.10268 -0.99536 1.04786 0.96529 -1.14164 3.09797 3.09712 0.99018 -1.05339 -1.13004 3.04621 1.00264 -3.10599 -1.01010 1.08991 1.03499 3.13088 -1.05229 -1.04655 1.04934 -3.13384 3.04022 0.94097 -1.14351 -1.05883 3.12511 1.04062 1.02710 -1.07215 3.12655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.105730 0.027667 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -8.944970e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 3 9 9 10 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 11 12 24 25 26 27 28 29 30 1.4812 1.2455 1.2469 1.4795 1.5513 1.5528 1.111 1.546 1.1064 1.1096 1.5461 1.1098 1.1064 1.548 1.1072 1.1072 1.5481 1.1071 1.1072 1.1106 1.1073 1.5461 1.5427 1.1105 1.1051 1.1052 1.1058 1.1051 1.1033 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 2 11 11 12 10 10 10 25 25 26 10 10 10 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 132.9523 133.06 109.2304 109.4644 109.8794 110.4197 109.0412 108.7937 111.7936 109.4962 107.7231 110.6618 109.6255 107.3985 111.9972 107.6122 109.4397 109.6447 110.6522 107.3394 111.2054 108.6898 109.8481 109.2479 110.4123 107.3385 111.2226 109.7782 108.7559 110.4271 109.2572 107.3004 111.0339 109.3271 110.0989 109.3559 110.0875 106.8392 112.8476 108.4822 106.6171 112.131 108.5026 108.0085 110.32 111.0932 110.3731 108.2744 108.2559 108.4396 110.4839 110.3027 110.4818 108.7463 108.6658 108.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 1 9 2 14 -1 189.2467 -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 3 9 9 9 9 9 9 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 4 5 13 11 12 24 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -100.3401 127.8134 -111.1763 8.2389 23.6514 148.5317 -95.3689 65.5398 -57.4634 -173.9607 -54.8872 -177.8904 65.6123 -174.3692 62.6276 -53.8697 -65.6103 173.8155 57.4797 54.6765 -65.8978 177.7664 174.308 53.7338 -62.6021 55.858 -64.4422 178.3907 178.1968 57.8966 -59.2705 -63.5251 176.1747 59.0076 -55.3089 -177.8238 65.0563 64.0776 -58.4373 -175.5572 -177.711 59.7741 -57.3457 -55.6205 65.1215 -177.7984 64.3493 -174.9088 -57.8287 -177.827 -57.085 59.995 55.3057 -65.4192 177.4904 177.4453 56.7204 -60.37 -64.763 174.512 57.4216 -177.8109 -57.7294 62.5945 59.3206 179.402 -60.2741 -59.891 60.1904 -179.4856 173.9322 53.667 -65.7869 -60.7652 178.9696 59.5157 58.7361 -61.5291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.2,11.2,12.2/rA:30N2N2CCCCCCC2CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346938 0.000000 1.469547 3.250189 0.000000 2.445093 3.901963 1.529172 0.000000 2.442203 4.538974 1.529023 2.537665 0.000000 3.061252 4.867333 2.545815 1.528390 2.956196 0.000000 3.059419 5.389065 2.545964 2.956232 1.528537 2.523185 0.000000 3.645254 5.814040 2.964873 2.527086 2.527244 1.525403 1.525323 0.000000 1.172469 1.174572 2.225207 3.030012 3.445557 3.889103 4.219533 4.704987 0.000000 3.250031 1.464643 3.583758 4.058940 4.969826 5.324806 6.044422 6.334282 2.225202 0.000000 3.897502 2.430388 4.058929 4.888080 5.167925 6.247953 6.468334 7.007191 3.022670 1.521465 0.000000 4.532928 2.430424 4.966020 5.166701 6.414869 6.341443 7.388666 7.524482 3.439359 1.521430 2.519029 0.000000 2.124287 3.150448 1.099977 2.150228 2.129325 3.473481 3.460839 3.906191 2.407125 3.081404 3.271591 4.529584 0.000000 2.655451 3.445893 2.178808 1.096426 3.490540 2.154750 3.945002 3.468583 2.836419 3.482457 4.567126 4.360284 2.552291 0.000000 3.381462 4.691360 2.148448 1.097774 2.843709 2.145320 3.382886 2.811900 3.908535 4.560063 5.226206 5.651247 2.390798 1.757743 0.000000 3.380632 5.269336 2.151501 2.850681 1.097579 3.390251 2.147282 2.818262 4.261751 5.440475 5.505796 6.885757 2.372309 3.856742 2.719681 0.000000 2.634468 4.571087 2.168787 3.483866 1.096624 3.939326 2.155692 3.468837 3.537868 5.100483 5.054039 6.593960 2.514741 4.318259 3.848120 1.761918 0.000000 2.813591 4.545685 2.862008 2.160868 3.384098 1.096697 2.819181 2.155637 3.592667 5.258145 6.294709 6.182660 3.874632 2.455538 3.052344 4.075952 4.185687 0.000000 4.048924 5.606370 3.483327 2.157669 3.941852 1.095888 3.467087 2.155484 4.743047 5.925229 6.949285 6.779982 4.280332 2.491136 2.432452 4.196832 4.971999 1.759803 0.000000 4.046319 6.365716 3.483543 3.942181 2.157942 3.467555 1.095956 2.156053 5.200714 7.000795 7.283709 8.390645 4.262925 4.976684 4.189088 2.432505 2.498582 3.815994 4.288734 0.000000 2.811179 5.131215 2.861928 3.383838 2.160860 2.818574 1.096805 2.155216 3.967807 6.025989 6.526158 7.311183 3.862506 4.194601 4.069679 3.053227 2.450322 2.672498 3.815148 1.759827 0.000000 4.366750 6.441909 3.369425 2.818301 2.818579 2.155039 2.154889 1.096970 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-0.00097 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15933 0.83070 0.85325 0.65580 1.01128 1.09636 0.95977 0.02151 0.29899 0.12255 1.15935 0.83071 0.85376 0.65500 1.00509 1.09338 0.96653 0.00087 0.29134 0.13498 1.17436 0.81406 0.73424 0.61386 0.90420 0.91291 0.77661 0.10112 0.07319 0.04515 1.17426 0.81415 0.72685 0.61544 0.90275 0.86954 0.90725 0.13760 0.07738 0.20309 1.17425 0.81416 0.72559 0.62250 0.87106 0.90008 0.90930 0.05710 0.16988 0.18998 1.17424 0.81426 0.72411 0.60833 0.86453 0.90098 0.91578 0.05469 0.14685 0.18989 1.17424 0.81426 0.72402 0.60931 0.88871 0.88013 0.91325 0.12389 0.08454 0.19127 1.17425 0.81426 0.72479 0.60405 0.89304 0.86974 0.91656 0.13945 0.06074 0.19639 1.17440 0.81382 0.79536 0.25241 1.01524 0.88248 0.73502 0.09387 0.16924 0.18274 1.17435 0.81415 0.73763 0.55572 0.89696 0.90895 0.78965 0.09023 0.08023 0.08025 1.17423 0.81427 0.73047 0.66378 0.92343 0.88008 0.92142 0.21645 0.13601 0.21499 1.17422 0.81426 0.72858 0.67287 0.88995 0.90849 0.92687 0.16130 0.19760 0.21331 0.52601 0.26085 0.51942 0.26777 0.51757 0.28245 0.51834 0.28942 0.51714 0.26413 0.51663 0.26116 0.51992 0.28093 0.52000 0.27984 0.51673 0.25867 0.51949 0.28847 0.52014 0.27477 0.52469 0.26995 0.51394 0.27361 0.51615 0.26516 0.51125 0.25488 0.51480 0.28210 0.51385 0.25675 0.51223 0.26251 -0.2091 0.3686 2.8723 2.9033 -72.2688 -74.0226 -76.7683 0.2054 3.2143 -0.6736 2.0844 0.3306 -2.4150 0.2054 3.2143 -0.6736 3.0890 -2.8873 -9.7061 -1.0963 -1.9584 4.9900 -4.8997 0.0511 -4.7714 1.1414 -3029.4507 -531.8951 -310.4574 -6.1411 3.1827 -2.1178 7.3427 -13.5782 6.1690 -598.8036 -563.7623 -144.5808 3.4081 -10.4356 -1.6057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.2,11.2,12.2/rA:30N2N2CCCCCCC2CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482724 0.000000 1.481227 3.697049 0.000000 2.472678 4.782092 1.551280 0.000000 2.477496 4.564092 1.552780 2.549201 0.000000 3.030277 5.441407 2.564657 1.546022 2.981312 0.000000 3.040595 5.257287 2.569081 2.984004 1.546139 2.552137 0.000000 3.630638 6.067336 3.002777 2.553003 2.553484 1.548001 1.548148 0.000000 1.245540 1.246916 2.501925 3.561505 3.470751 4.222303 4.152451 4.864077 0.000000 3.699292 1.479494 4.884689 5.750862 5.938271 6.452893 6.627111 7.285165 2.502565 0.000000 3.968889 2.521084 4.911447 5.452544 6.238473 6.311970 7.008437 7.392059 3.012288 1.546145 0.000000 4.873937 2.452708 5.923468 6.969455 6.828927 7.785136 7.665686 8.494679 3.632659 1.542664 2.562713 0.000000 2.132457 3.726704 1.110952 2.182932 2.181019 3.514653 3.515826 3.983293 2.714588 4.798555 4.698454 5.650491 0.000000 2.697236 4.649989 2.185439 1.106376 3.507352 2.195755 3.990894 3.517484 3.533053 5.363795 4.805811 6.644377 2.528911 0.000000 3.415061 5.659597 2.164605 1.109552 2.805947 2.184855 3.378850 2.823789 4.462676 6.632544 6.256069 7.754198 2.445449 1.785864 0.000000 3.417791 5.470070 2.164629 2.807210 1.109801 3.382178 2.185391 2.829320 4.387065 6.796696 6.963852 7.621972 2.440397 3.809901 2.606903 0.000000 2.702296 4.257683 2.186013 3.506520 1.106356 3.986200 2.195722 3.517666 3.373027 5.698840 6.223426 6.388644 2.525491 4.344324 3.809451 1.785370 0.000000 2.709986 4.914891 2.829430 2.171005 3.379930 1.107245 2.822648 2.179993 3.780730 5.855539 5.813103 7.258683 3.847945 2.503470 3.090073 4.053612 4.206217 0.000000 4.024957 6.359783 3.521075 2.185996 3.987525 1.107238 3.515815 2.194968 5.162550 7.246858 6.934268 8.631162 4.346366 2.530105 2.514213 4.209630 5.035039 1.784010 0.000000 4.037833 6.089347 3.523905 3.987045 2.185121 3.515691 1.107132 2.195206 5.064535 7.511011 7.996031 8.446162 4.344281 5.036747 4.200835 2.509929 2.532163 3.836526 4.362883 0.000000 2.729457 4.709489 2.840395 3.390325 2.171915 2.826277 1.107171 2.180187 3.706929 6.060238 6.594649 7.132247 3.855713 4.220806 4.057449 3.090825 2.500890 2.645511 3.837752 1.783429 0.000000 4.372340 6.833565 3.415075 2.833597 2.837064 2.183478 2.183980 1.110555 5.609069 8.058077 8.069888 9.212388 4.201258 3.842926 2.651656 2.660982 3.847676 3.094237 2.508218 2.506665 3.094403 0.000000 4.393284 6.735435 4.006868 3.513244 3.513456 2.190992 2.190974 1.107285 5.582966 7.927027 8.096748 9.183860 5.035905 4.360653 3.836386 3.841858 4.360379 2.505339 2.537062 2.539605 2.502801 1.780974 0.000000 4.124751 2.088516 5.469200 6.226357 6.467810 6.697101 6.929356 7.538961 3.026219 1.110530 2.171092 2.161567 5.570126 5.832228 7.199751 7.412227 6.261500 5.945399 7.455099 7.810670 6.220869 8.411162 8.047058 0.000000 5.047842 3.468215 5.999008 6.454204 7.341565 7.279605 8.083260 8.420388 4.083757 2.190546 1.105096 2.812517 5.767337 5.724710 7.245060 8.059977 7.321725 6.739021 7.829910 9.077948 7.635558 9.108531 9.089485 2.509400 0.000000 3.565713 2.786235 4.506010 4.783008 5.913564 5.518723 6.529516 6.719179 2.876502 2.200481 1.105242 3.525388 4.467662 4.043349 5.645254 6.648809 6.077439 4.977615 6.046726 7.574961 6.121201 7.419967 7.368424 2.523062 1.791307 0.000000 4.020092 2.812513 4.671358 5.263833 6.017387 6.349887 6.992827 7.394599 3.147293 2.191735 1.105776 2.821179 4.220761 4.631115 5.913672 6.604493 5.993015 6.034211 6.975536 7.956202 6.737284 7.944640 8.212952 3.095379 1.791531 1.793723 0.000000 5.802674 3.417869 6.873940 7.808910 7.862661 8.615442 8.670503 9.423155 4.571687 2.189564 2.825623 1.105090 6.590183 7.373201 8.604885 8.651479 7.467752 8.043583 9.397776 9.483864 8.110986 10.157251 10.087991 2.493487 2.624637 3.834116 3.192118 0.000000 5.109018 2.655713 6.217682 7.392331 6.907610 8.092909 7.658732 8.635622 3.887038 2.185924 3.517884 1.103315 6.034883 7.206663 8.199936 7.752639 6.331876 7.528984 9.011823 8.338132 7.048897 9.392536 9.267053 2.508336 3.825553 4.363651 3.823426 1.795054 0.000000 4.943542 2.756933 5.757512 6.862999 6.651888 7.855365 7.676978 8.530885 3.766347 2.189376 2.815560 1.104875 5.290433 6.563096 7.521440 7.321040 6.179675 7.474619 8.707683 8.430174 7.286841 9.138217 9.320044 3.088254 3.163960 3.831821 2.622827 1.795417 1.787549 0.000000 2.2553105 0.3588543 0.3360091 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5407 LenP2D= 18118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.254321208363 -500.379407594382 -0.125086386019 -500.575790479367 -0.196382884985 -500.578526683770 -0.002736204403 -500.584433092245 -0.005906408475 -500.587895607402 -0.003462515157 -500.588082251627 -0.000186644225 -500.588086625612 -0.000004373985 -500.588088814348 -0.000002188735 -500.588088928107 -0.000000113759 -500.588088927520 0.000000000587 -500.588088973408 -0.000000045888 -500.588088996111 -0.000000022703 -500.588088996377 -0.000000000266 -500.588088996417 -0.000000000040 -500.588088996401 0.000000000016 -500.588088996 16 4.992245014125e+02 -2.608694737367e+03 8.860360953512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017675. IVT= 94426 IEndB= 94426 NGot= 2818572288 MDV= 2743489482 LenX= 2743489482 LenY= 2743464705 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.22533420e-02 1.45027714e-01 1.13003199e+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 7 7 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 1 1 -0.126213172 -0.022677419 0.003151438 0.121718324 0.023140442 -0.005895581 -0.026534601 -0.007576195 0.008128413 -0.004856624 0.005655160 0.005439816 -0.006390407 -0.002462013 0.002294693 -0.000215256 0.003941740 -0.002247489 -0.001719908 -0.002508639 -0.002795527 -0.003570031 0.001066293 -0.001345502 0.001153352 -0.003809916 -0.037322374 0.033582484 0.006638194 0.004382931 0.003095255 -0.006643190 0.006910347 0.005446328 0.005262876 0.000626772 0.006760532 -0.002132835 0.003598230 0.007551948 0.002268388 -0.000809218 -0.001500188 -0.000919448 0.008452081 -0.001331623 0.000074479 0.008211112 0.004641003 -0.004684799 -0.001161583 0.002440452 -0.000411576 -0.006610658 -0.001070439 0.007412933 0.001863392 -0.005159770 -0.005494821 0.000308644 0.002892245 0.000046620 -0.006547291 -0.003155573 0.000186813 0.008133236 -0.006279852 0.002579055 -0.003374936 -0.006781603 0.002856895 0.003498543 0.003422077 0.001139653 0.006587069 -0.005705339 -0.004331095 0.000943904 0.003308569 -0.001248544 -0.004469368 0.003393977 0.001367216 0.006379811 -0.001838464 0.004991504 -0.002445478 0.002916306 -0.003727767 -0.003885424 0.126213172 0.020170387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.652811182893 -500.652833734830 -0.000022551938 -500.652833737330 -0.000000002500 -500.652833770487 -0.000000033157 -500.652833855425 -0.000000084937 -500.652833861859 -0.000000006435 -500.652833862054 -0.000000000195 -500.652833862062 -0.000000000008 -500.652833862 8 4.979430357560e+02 -2.541071010721e+03 8.532323128903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017675. IVT= 94426 IEndB= 94426 NGot= 2818572288 MDV= 2743489482 LenX= 2743489482 LenY= 2743464705 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O 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 -13.995386 -13.995226 -9.970553 -9.947122 -9.939981 -9.889321 -9.888526 -9.888430 -9.882374 -9.881969 -9.880689 -9.880475 -0.867379 -0.823556 -0.741577 -0.706781 -0.664552 -0.661737 -0.620174 -0.564368 -0.547257 -0.539964 -0.503565 -0.451144 -0.432879 -0.422319 -0.406126 -0.392463 -0.387783 -0.378213 -0.350564 -0.343305 -0.341757 -0.335822 -0.331739 -0.325577 -0.317922 -0.314804 -0.300289 -0.294886 -0.287900 -0.270150 -0.256479 -0.255012 -0.196843 -0.195023 0.002510 0.003675 0.076919 0.102136 0.107005 0.109753 0.112047 0.114452 0.115644 0.120549 0.128174 0.134573 0.145254 0.161332 0.169461 0.174019 0.180172 0.183009 0.184122 0.187569 0.194084 0.197555 0.204547 0.207313 0.211996 0.214149 0.219761 0.222226 0.225969 0.238651 0.249583 0.262935 0.269919 0.279295 0.286116 0.296006 0.304115 0.311942 0.321881 0.329012 0.334299 0.341382 0.350568 0.356850 0.363009 0.390930 0.392077 0.399214 0.421819 0.437079 0.447610 0.453985 0.460129 0.467826 0.483880 0.488488 0.501539 0.523014 0.562104 0.613304 0.665404 0.679688 0.697029 0.724026 0.741178 0.763831 0.800472 0.823211 0.850066 0.862484 0.906175 0.947661 0.951322 0.974750 0.984315 1.003723 1.021025 1.031541 1.056561 1.059613 1.089914 1.095613 1.115273 1.120998 1.123271 1.128070 1.150157 1.174908 1.181468 1.209700 1.225354 1.242289 1.288580 1.325680 1.388120 1.419792 1.447717 1.479591 22.424314 22.477947 22.511227 22.595102 22.610836 22.617548 22.634857 22.659579 22.678817 22.682846 31.500433 31.554776 22.046008 22.045987 15.952612 15.961595 15.960578 15.956787 15.957441 15.957678 15.956612 15.958723 15.958297 15.958360 2.045349 1.967660 1.411948 1.546789 1.517226 1.402325 1.357352 1.565454 1.520635 1.371688 1.271485 1.224611 1.071788 1.173362 1.076959 1.048413 1.020353 1.085489 1.209883 1.101181 1.164342 1.195487 1.145243 1.147400 1.262549 1.244324 1.269148 1.273086 1.219483 1.103461 1.338957 1.345475 1.812523 1.789414 1.833798 1.911720 1.664442 1.140516 1.078262 1.042697 1.038145 1.060617 1.137787 1.215713 1.077006 0.978612 0.905341 1.455995 1.275127 1.184117 1.034167 1.440288 1.139790 1.260896 1.424363 1.367380 1.220310 1.247240 1.178781 1.348630 1.290099 1.097846 1.297503 1.211961 1.412404 1.223685 1.311579 1.357082 1.403635 1.241926 1.435693 1.561353 1.345923 1.289338 1.478043 1.552498 1.571506 1.329540 1.652076 1.817257 2.075201 1.890898 2.326858 2.181873 2.493367 2.763393 2.283039 2.444824 2.335065 2.010874 2.302651 2.288556 1.824436 2.171197 1.959364 1.818311 1.440037 2.328818 2.015598 2.351750 2.373784 2.610782 3.602593 3.014165 2.985883 3.162345 3.087044 3.082544 3.201983 3.077098 2.995717 3.003931 2.625337 2.784949 2.621066 2.644048 2.644724 2.584272 2.593520 2.665665 2.728662 2.795456 2.713447 2.845512 2.615515 2.654382 2.902944 2.807634 3.307050 2.831738 3.681213 3.422659 57.410272 57.419186 57.413832 57.412031 57.411803 57.394577 57.376929 57.372848 57.374693 57.387496 80.068961 80.066301 4.979430357560D+02 PT4742.900S Sat Sep 2 18:29:25 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 N N 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 H 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0.08788 -0.11963 -0.00453 -0.00118 0.00061 -0.01449 -0.01514 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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-0.01145 0.29767 0.25345 1.15946 0.83075 0.85944 0.64750 0.92389 1.02076 1.06107 -0.11886 0.30361 0.33211 1.17442 0.81413 0.73469 0.61124 0.83878 0.86354 0.86605 0.08213 0.09233 0.06098 1.17431 0.81420 0.72546 0.62872 0.89686 0.87996 0.87714 0.14709 0.10893 0.15244 1.17431 0.81421 0.72552 0.62998 0.88004 0.88485 0.88838 0.11922 0.15625 0.13488 1.17429 0.81428 0.72302 0.62531 0.88348 0.88144 0.89221 0.10916 0.15348 0.13340 1.17429 0.81429 0.72300 0.62483 0.89418 0.87897 0.88399 0.13301 0.11700 0.14625 1.17431 0.81428 0.72356 0.62126 0.88095 0.89614 0.87363 0.15150 0.14701 0.10060 1.17444 0.81439 0.77977 0.34237 0.95598 0.79882 0.80996 0.05475 0.19500 0.18545 1.17442 0.81422 0.73899 0.55871 0.77463 0.91227 0.88073 0.04577 0.15001 0.08092 1.17426 0.81434 0.72818 0.68171 0.92456 0.92379 0.85760 0.22123 0.22081 0.12452 1.17426 0.81432 0.72843 0.67397 0.88673 0.89354 0.92480 0.16283 0.17803 0.22611 0.51815 0.26055 0.51446 0.27853 0.51281 0.29699 0.51274 0.29527 0.51414 0.27244 0.51170 0.26814 0.51526 0.29247 0.51520 0.29162 0.51181 0.26789 0.51393 0.30022 0.51541 0.28644 0.51469 0.26389 0.50971 0.27394 0.51051 0.26304 0.50880 0.27668 0.51030 0.28850 0.50974 0.25536 0.50949 0.27477 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 N N 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 H H -0.054877 -0.019734 -0.138298 -0.405119 -0.407654 -0.390085 -0.389795 -0.383235 -0.110921 -0.130670 -0.670995 -0.663014 0.221297 0.207012 0.190201 0.191983 0.213424 0.220152 0.192269 0.193183 0.220297 0.185848 0.198153 0.221422 0.216357 0.226441 0.214515 0.201202 0.234897 0.215744 0.00000 1.78535403e-01 -1.16182305e-01 6.57785316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4538 -0.2953 1.6719 1.7574 -66.5298 -73.8066 -75.4082 3.3163 1.4617 -0.8444 5.3851 -1.8917 -3.4933 3.3163 1.4617 -0.8444 31.7595 -13.6034 -36.2223 1.0860 2.5525 -7.6295 -2.6197 -4.5966 -11.5259 -0.6115 -3716.3793 -358.5965 -511.2281 82.9440 95.8662 37.2602 -70.3490 86.5224 -64.5030 -692.5713 -724.4367 -140.4901 -27.3417 31.2983 13.8537 0 -500.6528339 7.15E-9 5.908E-6 4.0036542,-1.406435,-2.5972192,2.4656037,1.0867183,-0.6277807 C01 [X(C10H18N2)] 0.1785354 -0.1161823 0.6577853 @ -0.000007522 0.000007180 0.000014576 -0.000002531 -0.000005335 -0.000010912 -0.000000477 -0.000008678 -0.000003716 0.000009643 0.000004498 0.000000346 0.000004151 0.000011196 0.000006566 0.000000685 -0.000008589 -0.000005539 -0.000010303 -0.000007678 0.000003224 0.000002880 0.000001502 0.000002172 0.000012155 0.000003420 -0.000014258 -0.000010905 -0.000010999 0.000019516 0.000006246 0.000010227 -0.000002278 -0.000000813 -0.000005974 0.000000389 0.000000365 0.000000816 0.000002988 -0.000000407 0.000005914 -0.000000110 0.000000526 0.000000744 0.000005141 -0.000002048 -0.000005565 0.000003459 -0.000002493 -0.000006516 0.000004816 -0.000000097 0.000005282 0.000000513 0.000000268 0.000002738 -0.000001401 -0.000001008 -0.000003986 0.000005137 0.000000853 -0.000001507 0.000000548 -0.000000690 0.000000582 0.000004958 -0.000000269 -0.000001836 0.000002158 -0.000005988 0.000003173 -0.000009951 0.000000144 0.000004727 -0.000004385 0.000001767 0.000004055 -0.000002794 0.000009321 -0.000004333 -0.000006705 -0.000000267 0.000000078 -0.000005128 -0.000003600 -0.000001925 -0.000002672 0.000000417 0.000006790 -0.000006657 148.12040000000002 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.2,11.2,12.2/rA:30N2N2CCCCCCC2CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000151103 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.2,11.2,12.2/rA:30N2N2CCCCCCC2CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14970.inp" -scrdir="/scratch/" chk=000151103-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151103 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 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 2 2 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 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 (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| 0.000310 0.000087 0.055142 0.023342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.607797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.2428268583 156 360 156 46 46 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 30 30 30 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.2,11.2,12.2/rA:30N2N2CCCCCCC2CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482724 0.000000 1.481226 3.697048 0.000000 2.472678 4.782092 1.551280 0.000000 2.477496 4.564092 1.552781 2.549202 0.000000 3.030277 5.441407 2.564656 1.546022 2.981311 0.000000 3.040594 5.257287 2.569080 2.984004 1.546139 2.552137 0.000000 3.630638 6.067336 3.002776 2.553004 2.553483 1.548001 1.548148 0.000000 1.245540 1.246916 2.501925 3.561505 3.470751 4.222303 4.152451 4.864077 0.000000 3.699292 1.479494 4.884689 5.750862 5.938271 6.452893 6.627110 7.285165 2.502565 0.000000 3.968889 2.521085 4.911447 5.452543 6.238473 6.311970 7.008436 7.392058 3.012288 1.546146 0.000000 4.873938 2.452709 5.923469 6.969455 6.828928 7.785136 7.665687 8.494679 3.632660 1.542664 2.562713 0.000000 2.132456 3.726704 1.110952 2.182932 2.181018 3.514653 3.515825 3.983292 2.714587 4.798555 4.698454 5.650491 0.000000 2.697236 4.649988 2.185439 1.106376 3.507352 2.195756 3.990894 3.517485 3.533053 5.363795 4.805810 6.644377 2.528911 0.000000 3.415060 5.659597 2.164605 1.109552 2.805947 2.184854 3.378850 2.823788 4.462676 6.632544 6.256069 7.754198 2.445449 1.785864 0.000000 3.417790 5.470069 2.164628 2.807211 1.109800 3.382178 2.185391 2.829320 4.387065 6.796695 6.963851 7.621972 2.440397 3.809901 2.606903 0.000000 2.702296 4.257683 2.186013 3.506520 1.106356 3.986200 2.195722 3.517666 3.373028 5.698840 6.223426 6.388645 2.525491 4.344324 3.809451 1.785370 0.000000 2.709986 4.914891 2.829429 2.171005 3.379929 1.107244 2.822648 2.179993 3.780731 5.855539 5.813103 7.258684 3.847944 2.503470 3.090072 4.053611 4.206216 0.000000 4.024958 6.359783 3.521075 2.185996 3.987526 1.107238 3.515815 2.194968 5.162550 7.246859 6.934267 8.631162 4.346366 2.530106 2.514213 4.209631 5.035039 1.784010 0.000000 4.037833 6.089347 3.523905 3.987046 2.185120 3.515691 1.107132 2.195207 5.064536 7.511011 7.996031 8.446163 4.344281 5.036748 4.200835 2.509929 2.532163 3.836527 4.362884 0.000000 2.729456 4.709489 2.840394 3.390325 2.171914 2.826277 1.107170 2.180187 3.706929 6.060237 6.594649 7.132247 3.855712 4.220806 4.057448 3.090824 2.500890 2.645510 3.837752 1.783429 0.000000 4.372340 6.833565 3.415074 2.833597 2.837064 2.183478 2.183981 1.110555 5.609069 8.058077 8.069888 9.212389 4.201257 3.842926 2.651655 2.660982 3.847676 3.094237 2.508219 2.506666 3.094403 0.000000 4.393284 6.735434 4.006868 3.513245 3.513455 2.190992 2.190974 1.107285 5.582966 7.927027 8.096748 9.183861 5.035904 4.360653 3.836385 3.841858 4.360379 2.505339 2.537062 2.539605 2.502801 1.780974 0.000000 4.124752 2.088517 5.469200 6.226358 6.467810 6.697102 6.929356 7.538962 3.026220 1.110530 2.171092 2.161567 5.570126 5.832228 7.199752 7.412227 6.261501 5.945399 7.455100 7.810671 6.220869 8.411163 8.047059 0.000000 5.047842 3.468215 5.999008 6.454204 7.341565 7.279605 8.083260 8.420388 4.083757 2.190546 1.105096 2.812516 5.767337 5.724710 7.245061 8.059977 7.321725 6.739022 7.829911 9.077948 7.635558 9.108531 9.089485 2.509399 0.000000 3.565713 2.786235 4.506010 4.783007 5.913564 5.518723 6.529515 6.719179 2.876501 2.200481 1.105242 3.525388 4.467662 4.043348 5.645254 6.648809 6.077439 4.977615 6.046726 7.574961 6.121200 7.419967 7.368424 2.523062 1.791307 0.000000 4.020093 2.812513 4.671358 5.263833 6.017388 6.349887 6.992827 7.394599 3.147293 2.191735 1.105775 2.821178 4.220761 4.631114 5.913673 6.604493 5.993015 6.034211 6.975536 7.956202 6.737283 7.944641 8.212952 3.095379 1.791531 1.793723 0.000000 5.802674 3.417870 6.873940 7.808910 7.862660 8.615442 8.670502 9.423155 4.571686 2.189564 2.825623 1.105089 6.590183 7.373200 8.604885 8.651478 7.467752 8.043583 9.397776 9.483864 8.110985 10.157251 10.087991 2.493486 2.624636 3.834116 3.192117 0.000000 5.109019 2.655713 6.217683 7.392331 6.907611 8.092909 7.658732 8.635622 3.887038 2.185924 3.517884 1.103316 6.034883 7.206663 8.199937 7.752638 6.331876 7.528985 9.011823 8.338132 7.048897 9.392536 9.267053 2.508336 3.825552 4.363651 3.823426 1.795053 0.000000 4.943542 2.756933 5.757513 6.863000 6.651888 7.855365 7.676978 8.530886 3.766347 2.189376 2.815561 1.104875 5.290434 6.563096 7.521441 7.321039 6.179675 7.474620 8.707684 8.430174 7.286841 9.138217 9.320045 3.088254 3.163960 3.831821 2.622828 1.795416 1.787549 0.000000 C10H18N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,6,7,4,5,9,10,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.2,11.2,12.2/rA:30N2N2CCCCCCC2CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s2;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2553104 0.3588543 0.3360090 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= 5886 NPrTT= 29226 LenC2= 5407 LenP2D= 18118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.349977587488 -500.410273096597 -0.060295509109 -500.629729484819 -0.219456388223 -500.626732242979 0.002997241840 -500.634971151092 -0.008238908113 -500.652358287640 -0.017387136547 -500.652578403721 -0.000220116082 -500.652588899626 -0.000010495904 -500.652624983074 -0.000036083448 -500.652625090199 -0.000000107125 -500.652625099619 -0.000000009420 -500.652625298462 -0.000000198843 -500.652625355810 -0.000000057348 -500.652625358852 -0.000000003042 -500.652625358903 -0.000000000051 -500.652625358898 0.000000000005 -500.652625359 16 4.979441695660e+02 -2.541071957187e+03 8.532323354039e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932006. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 2.53D+02 6.89D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 2.22D+02 2.53D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 2.41D-01 5.21D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 3.79D-05 5.41D-04. 41 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 2.98D-09 4.63D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 1.39D-13 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.578 -4.956 104.360 -4.023 0.224 95.371 291.869 -24.078 161.636 -14.261 1.834 157.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1154.200S Sat Sep 2 18:34:45 2017 -13.99540 -13.99522 -9.97057 -9.94712 -9.93996 -9.88932 -9.88850 -9.88840 -9.88237 -9.88195 -9.88067 -9.88045 -0.86738 -0.82356 -0.74154 -0.70678 -0.66457 -0.66174 -0.62017 -0.56437 -0.54726 -0.53997 -0.50357 -0.45115 -0.43283 -0.42228 -0.40613 -0.39247 -0.38778 -0.37821 -0.35057 -0.34331 -0.34176 -0.33583 -0.33175 -0.32559 -0.31794 -0.31481 -0.30029 -0.29489 -0.28791 -0.27015 -0.25648 -0.25501 -0.19685 -0.19503 0.00250 0.00366 0.07692 0.10215 0.10702 0.10976 0.11206 0.11445 0.11566 0.12055 0.12818 0.13462 0.14523 0.16133 0.16946 0.17402 0.18018 0.18301 0.18412 0.18756 0.19407 0.19755 0.20455 0.20733 0.21200 0.21415 0.21976 0.22223 0.22597 0.23864 0.24959 0.26297 0.26993 0.27928 0.28612 0.29599 0.30412 0.31194 0.32189 0.32903 0.33432 0.34138 0.35060 0.35690 0.36303 0.39101 0.39213 0.39921 0.42187 0.43715 0.44762 0.45400 0.46014 0.46785 0.48388 0.48855 0.50156 0.52301 0.56211 0.61328 0.66542 0.67968 0.69700 0.72400 0.74129 0.76388 0.80043 0.82318 0.85019 0.86252 0.90619 0.94767 0.95135 0.97475 0.98432 1.00375 1.02099 1.03151 1.05658 1.05960 1.08991 1.09561 1.11528 1.12100 1.12327 1.12808 1.15016 1.17501 1.18147 1.20969 1.22536 1.24228 1.28858 1.32579 1.38814 1.41978 1.44773 1.47960 22.42431 22.47797 22.51123 22.59512 22.61086 22.61755 22.63486 22.65961 22.67883 22.68287 31.50043 31.55477 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 N N 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 H H -0.055151 -0.019656 -0.137465 -0.405045 -0.407828 -0.390118 -0.389627 -0.383343 -0.111151 -0.130426 -0.671032 -0.663129 0.221264 0.206949 0.190083 0.191891 0.213409 0.220098 0.192259 0.193170 0.220221 0.185867 0.198176 0.221380 0.216358 0.226422 0.214520 0.201222 0.234912 0.215771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.055151 -0.019656 0.083800 -0.008013 -0.002527 0.022238 0.023763 0.000700 -0.111151 0.090954 -0.013732 -0.011224 0.00000 1.45040471e-01 5.10978966e-01 4.42711284e-01 1.77577644e+02 -4.95583639e+00 1.04359916e+02 -4.02305686e+00 2.23612887e-01 9.53708590e+01 -28.8444 -4.3148 0.0002 0.0008 0.0009 6.6493 14.9226 17.9926 57.5313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.1726 14.6870 57.5133 85.6790 122.6720 178.9538 212.8700 218.6392 253.9119 264.2943 335.2327 367.5138 376.4403 397.5342 440.9552 468.4203 483.6828 532.8263 560.0570 612.3081 721.5887 778.8667 779.7595 818.3315 862.9020 863.1706 882.9590 916.6378 928.9249 933.3988 941.6749 1008.5445 1042.7093 1051.4284 1086.2141 1110.0636 1116.6243 1127.4541 1144.5197 1156.9062 1170.3274 1236.4548 1257.3607 1266.5546 1300.8879 1306.3837 1312.0389 1323.0260 1330.5974 1340.8523 1354.6127 1355.7662 1356.6042 1377.2108 1395.7080 1436.5741 1452.3525 1460.2886 1460.7766 1461.1515 1466.0403 1469.2453 1474.2712 1476.0981 1485.9556 2196.2742 2948.6832 2960.4685 2963.2298 2971.6055 2978.2991 2980.9099 2985.6911 2986.9480 2988.5384 3026.6905 3035.4160 3040.4729 3046.2877 3054.1036 3079.2296 3081.1976 3089.9908 3098.0382 3.7202 2.8609 3.5524 3.7593 3.5120 4.7011 2.1892 1.0405 2.2418 1.1324 2.1876 2.2753 2.3116 3.1425 2.8189 1.9227 3.3951 9.0288 3.9982 3.2683 3.0998 1.5110 3.3437 2.7051 1.6350 2.3965 2.3820 1.2178 1.4266 2.4171 1.4177 2.6784 1.4595 1.7813 1.7077 1.6586 1.0392 2.0337 2.1709 1.7074 1.9694 1.2830 1.2595 1.2878 1.5878 1.3085 1.3781 1.3339 1.3175 1.4248 1.4327 1.3988 1.4369 1.2215 1.2269 5.8069 1.0847 1.0516 1.0859 1.1193 1.0534 1.0927 1.0478 1.0927 1.0742 12.1361 1.0800 1.0629 1.0842 1.0617 1.0351 1.0639 1.0607 1.0663 1.0361 1.0963 1.0986 1.0993 1.1036 1.1032 1.1007 1.1001 1.0999 1.1002 0.0006 0.0004 0.0069 0.0163 0.0311 0.0887 0.0584 0.0293 0.0852 0.0466 0.1448 0.1811 0.1930 0.2926 0.3229 0.2486 0.4680 1.5103 0.7389 0.7220 0.9510 0.5401 1.1978 1.0673 0.7173 1.0520 1.0941 0.6029 0.7253 1.2407 0.7407 1.6052 0.9350 1.1603 1.1871 1.2041 0.7634 1.5231 1.6755 1.3464 1.5892 1.1557 1.1732 1.2171 1.5832 1.3157 1.3977 1.3757 1.3743 1.5092 1.5490 1.5148 1.5581 1.3650 1.4082 7.0607 1.3480 1.3212 1.3652 1.4079 1.3339 1.3897 1.3418 1.4027 1.3974 34.4909 5.5324 5.4886 5.6090 5.5240 5.4099 5.5697 5.5709 5.6050 5.4523 5.9172 5.9637 5.9877 6.0338 6.0629 6.1490 6.1534 6.1873 6.2213 1.0002 1.3062 1.1538 1.5073 2.8918 8.7255 1.8218 0.0771 0.2841 0.4813 3.5951 5.4768 0.8637 2.5295 3.1429 5.1544 1.7082 56.3388 16.9089 10.9302 7.5653 0.4724 3.2326 2.8371 5.1688 5.9862 4.8209 2.8331 7.1139 22.8742 0.0695 27.4468 0.5326 5.2184 0.0038 37.3949 0.9514 13.2987 19.6781 4.7318 32.2190 0.3898 1.6451 21.5794 0.3153 74.7585 93.7047 10.1678 0.0026 0.2608 11.0833 8.6268 17.0349 28.4454 18.4775 7.5931 6.3000 3.1163 12.1020 5.7158 0.4391 14.5688 12.3141 12.9954 13.1586 1315.9058 16.3764 44.4361 33.7302 10.7329 16.6852 97.2957 55.7545 22.1622 30.3927 70.5291 81.6060 1.9110 0.1033 137.5838 17.2213 23.7918 79.3336 32.8214 7 7 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 1 1 0.01 0.20 -0.03 -0.03 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