Gaussian 09 GINC-KIMIK2133 CBGUSER 000077062 EM64L-G09RevD.01 9-Jun-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:11,12,8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6;s7;s2s5;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7985.inp" -scrdir="/scratch/" chk=000077062.chk nprocshared=8 mem=31GB #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 000077062 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 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 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 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 3 4 5 10 35 36 6 13 14 7 15 16 10 17 18 8 19 20 9 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 34 1.458 1.4639 1.464 1.4589 1.0193 1.0192 1.5277 1.0934 1.0978 1.5277 1.0977 1.0927 1.5258 1.0983 1.0935 1.5291 1.0938 1.0971 1.5292 1.0972 1.0941 1.5206 1.0964 1.0962 1.5204 1.0964 1.0962 1.0916 1.096 1.0945 1.0948 1.0947 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 10 10 35 1 1 1 6 6 13 1 1 1 7 7 15 1 1 1 10 10 17 3 3 3 8 8 19 4 4 4 9 9 21 6 6 6 11 11 23 7 7 7 12 12 25 2 2 2 5 5 27 8 8 8 29 29 30 9 9 9 32 32 33 1 1 1 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 5 35 36 36 6 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 110.6214 110.6113 110.286 109.3981 109.7202 106.1934 110.3298 111.6546 111.5374 105.2165 110.0279 107.8611 110.3226 111.4819 111.9022 110.3007 104.7368 107.8673 110.1683 111.422 111.6026 110.4688 104.9747 108.0004 111.1857 112.0221 110.4286 105.3324 109.8105 107.8914 111.1849 110.3131 111.9014 109.7495 105.8381 107.7005 111.5053 109.9711 109.8617 109.0757 109.1013 107.2215 111.5059 109.9411 109.8812 109.0723 109.1112 107.2253 110.1678 104.8168 109.4862 112.8331 110.9585 108.3645 110.2338 111.0693 110.9995 108.0324 108.0718 108.3253 110.2422 111.0657 110.9957 108.0407 108.073 108.315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 35 35 35 36 36 36 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 13 14 6 13 14 7 15 16 7 15 16 10 17 18 10 17 18 5 27 28 5 27 28 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 27 28 2 27 28 2 27 28 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 179.9973 -63.3707 57.3908 57.4972 174.1292 -65.1094 60.0024 -62.9096 176.1873 -177.3078 59.7802 -61.1229 -178.4556 58.5681 -62.2554 58.8486 -64.1277 175.0489 -177.0587 61.2884 -54.7709 -60.9356 177.4115 61.3522 179.1325 -63.3079 56.9761 58.5619 176.1216 -63.5945 -57.3804 60.1793 -179.5368 179.1329 57.1342 -62.7495 -57.2676 -179.2663 60.85 58.5534 -63.4452 176.6711 179.245 -63.9958 57.8302 -57.2222 59.5369 -178.637 58.9636 175.7228 -62.4512 178.5573 57.4305 -60.3579 57.0067 -64.1201 178.0915 -58.9286 179.9447 62.1562 178.5486 57.4461 -60.3406 -59.126 179.7716 61.9848 56.8276 -64.2748 177.9384 179.6095 -60.6843 59.8989 -58.7433 60.9629 -178.4539 58.0824 177.7886 -61.6282 179.6485 -60.6317 59.9334 -58.744 60.9759 -178.459 58.0899 177.8097 -61.6251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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= 7260 NPrTT= 35304 LenC2= 6710 LenP2D= 21828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.93D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00157 0.00198 0.00280 0.00359 0.00410 0.00451 0.00475 0.00493 0.00752 0.00827 0.02438 0.02736 0.03533 0.03563 0.03565 0.03647 0.04343 0.04369 0.04497 0.04795 0.04823 0.04853 0.04876 0.04880 0.05535 0.05542 0.05596 0.05608 0.05619 0.05630 0.05699 0.05721 0.08268 0.08367 0.08410 0.08419 0.09055 0.09447 0.09568 0.09582 0.11903 0.12180 0.12244 0.12271 0.12705 0.12909 0.12946 0.13092 0.15491 0.15968 0.15996 0.16002 0.16008 0.16024 0.16047 0.16154 0.18954 0.20065 0.21601 0.21879 0.21935 0.22066 0.22203 0.23839 0.25879 0.28349 0.29514 0.29662 0.29940 0.30199 0.30288 0.30571 0.31631 0.32806 0.33900 0.33932 0.34002 0.34038 0.34069 0.34096 0.34102 0.34139 0.34236 0.34261 0.34270 0.34278 0.34282 0.34286 0.34300 0.34449 0.34478 0.34495 0.34669 0.34717 0.35344 0.37717 0.39354 0.40392 0.41378 0.44482 0.45614 RFO step: Lambda=-6.57481778D-09. 1 2 3 0.00114188 0.00000126 0.00000000 0.00000109 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.80687 2.81005 2.80580 2.79274 1.93446 1.93696 2.91735 2.09147 2.11886 2.91700 2.11839 2.09167 2.91969 2.10884 2.09301 2.92092 2.09613 2.09273 2.92167 2.09281 2.09559 2.91796 2.09681 2.09675 2.91775 2.09682 2.09676 2.09106 2.10658 2.08941 2.09115 2.09066 2.08944 2.09103 2.09067 1.97182 1.98058 1.96945 2.00119 1.98909 1.95122 1.97742 1.88544 1.94613 1.88839 1.90778 1.85350 1.97495 1.94444 1.88683 1.90840 1.89277 1.85150 1.95810 1.96622 1.89293 1.89093 1.89151 1.86033 1.96368 1.92028 1.89279 1.90387 1.92355 1.85666 1.96630 1.89390 1.91852 1.92293 1.90371 1.85521 1.96904 1.90854 1.90701 1.91130 1.91058 1.85382 1.96844 1.90752 1.90841 1.91150 1.91067 1.85377 1.92480 1.88226 2.00364 1.90533 1.88218 1.86309 1.94721 1.93685 1.93664 1.88117 1.88202 1.87715 1.94697 1.93655 1.93688 1.88149 1.88193 1.87723 -2.65367 -0.56192 1.46842 1.35918 -2.83225 -0.80191 1.38112 -0.77760 -2.80541 -2.62610 1.49836 -0.52945 -2.57568 1.56799 -0.48697 1.43598 -0.70353 -2.75850 2.85644 0.77733 -1.29665 -1.14678 3.05730 0.98331 -3.12279 -0.99608 1.02805 1.07033 -3.08615 -1.06201 -0.94088 1.18583 -3.07322 -3.09549 1.05363 -0.96843 -0.91711 -3.05117 1.20995 1.09444 -1.03962 -3.06169 -3.10600 -1.04098 0.97691 -0.92441 1.14061 -3.12469 1.08765 -3.13052 -1.11263 -3.13745 1.01426 -1.00799 1.00975 -1.12173 3.13921 -1.02260 3.12911 1.10686 -3.13252 1.02005 -1.00235 -1.01490 3.13767 1.11527 1.01525 -1.11536 -3.13776 3.13597 -1.04908 1.03692 -1.01729 1.08084 -3.11634 1.00852 3.10665 -1.09053 -3.13805 -1.03989 1.04619 -1.00969 1.08847 -3.10863 1.01623 3.11439 -1.08271 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 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-0.00009 -0.00095 -0.00100 -0.00102 -0.00048 -0.00054 -0.00056 0.00025 0.00028 0.00025 0.00020 0.00023 0.00020 0.00026 0.00029 0.00027 0.00103 0.00101 0.00103 0.00102 0.00099 0.00102 0.00101 0.00099 0.00101 -0.00050 -0.00045 -0.00052 -0.00043 -0.00038 -0.00046 -0.00045 -0.00041 -0.00048 -0.00048 -0.00049 -0.00050 -0.00047 -0.00049 -0.00049 -0.00044 -0.00046 -0.00046 0.00072 0.00073 0.00070 0.00078 0.00078 0.00075 0.00074 0.00074 0.00071 0.00033 0.00027 0.00032 0.00035 0.00030 0.00034 0.00036 0.00031 0.00035 0.00043 0.00043 0.00042 0.00042 0.00042 0.00042 0.00040 0.00040 0.00040 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00005 -0.00004 0.00000 0.00005 -0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00005 -0.00001 0.00002 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0.00032 0.00015 0.00018 0.00015 0.00016 0.00018 0.00016 0.00014 0.00016 0.00014 0.00022 0.00023 0.00022 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 -0.00004 0.00000 -0.00002 -0.00014 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00015 0.00017 0.00016 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00001 -0.00002 0.00007 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00009 -0.00008 -0.00003 0.00000 -0.00002 0.00004 0.00004 -0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00007 0.00001 -0.00002 -0.00002 0.00004 -0.00005 0.00005 0.00007 -0.00009 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00002 0.00002 0.00007 0.00003 0.00016 0.00020 0.00018 0.00013 0.00017 0.00015 -0.00002 -0.00015 -0.00010 0.00002 -0.00011 -0.00006 -0.00104 -0.00112 -0.00110 -0.00050 -0.00057 -0.00056 0.00040 0.00044 0.00040 0.00037 0.00040 0.00037 0.00041 0.00045 0.00041 0.00143 0.00140 0.00143 0.00140 0.00136 0.00139 0.00136 0.00132 0.00135 -0.00069 -0.00068 -0.00071 -0.00062 -0.00061 -0.00064 -0.00065 -0.00065 -0.00067 -0.00015 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00011 -0.00013 -0.00012 0.00101 0.00103 0.00102 0.00108 0.00110 0.00109 0.00103 0.00104 0.00103 0.00048 0.00045 0.00047 0.00051 0.00048 0.00050 0.00050 0.00047 0.00048 0.00065 0.00065 0.00064 0.00062 0.00062 0.00061 0.00059 0.00059 0.00058 2.80684 2.81005 2.80579 2.79260 1.93442 1.93691 2.91736 2.09147 2.11888 2.91701 2.11840 2.09166 2.91974 2.10884 2.09300 2.92093 2.09612 2.09273 2.92166 2.09281 2.09559 2.91796 2.09681 2.09675 2.91777 2.09681 2.09677 2.09106 2.10658 2.08941 2.09115 2.09065 2.08944 2.09103 2.09067 1.97179 1.98056 1.96947 2.00134 1.98926 1.95137 1.97745 1.88543 1.94614 1.88843 1.90775 1.85347 1.97496 1.94443 1.88689 1.90837 1.89275 1.85149 1.95812 1.96621 1.89293 1.89102 1.89143 1.86030 1.96368 1.92026 1.89283 1.90390 1.92353 1.85662 1.96632 1.89395 1.91851 1.92292 1.90371 1.85517 1.96907 1.90854 1.90698 1.91129 1.91056 1.85382 1.96841 1.90751 1.90848 1.91152 1.91064 1.85375 1.92484 1.88221 2.00369 1.90540 1.88209 1.86308 1.94720 1.93683 1.93667 1.88117 1.88202 1.87715 1.94698 1.93654 1.93687 1.88148 1.88194 1.87724 -2.65367 -0.56186 1.46844 1.35919 -2.83218 -0.80188 1.38128 -0.77740 -2.80523 -2.62598 1.49853 -0.52930 -2.57570 1.56785 -0.48707 1.43600 -0.70364 -2.75856 2.85540 0.77621 -1.29776 -1.14728 3.05672 0.98275 -3.12239 -0.99565 1.02845 1.07070 -3.08574 -1.06164 -0.94046 1.18628 -3.07281 -3.09406 1.05503 -0.96701 -0.91571 -3.04980 1.21134 1.09580 -1.03830 -3.06034 -3.10668 -1.04166 0.97621 -0.92503 1.13999 -3.12533 1.08700 -3.13116 -1.11330 -3.13759 1.01409 -1.00815 1.00960 -1.12190 3.13904 -1.02270 3.12898 1.10674 -3.13151 1.02108 -1.00133 -1.01382 3.13877 1.11636 1.01628 -1.11432 -3.13673 3.13645 -1.04864 1.03738 -1.01678 1.08132 -3.11585 1.00902 3.10712 -1.09005 -3.13740 -1.03924 1.04683 -1.00906 1.08910 -3.10802 1.01683 3.11499 -1.08213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.005928 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.783603e-08 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 3 4 5 10 35 36 6 13 14 7 15 16 10 17 18 8 19 20 9 21 22 11 23 24 12 25 26 27 28 29 30 31 32 33 34 1.4853 1.487 1.4848 1.4779 1.0237 1.025 1.5438 1.1068 1.1213 1.5436 1.121 1.1069 1.545 1.116 1.1076 1.5457 1.1092 1.1074 1.5461 1.1075 1.1089 1.5441 1.1096 1.1096 1.544 1.1096 1.1096 1.1065 1.1148 1.1057 1.1066 1.1063 1.1057 1.1065 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 4 10 10 35 1 1 1 6 6 13 1 1 1 7 7 15 1 1 1 10 10 17 3 3 3 8 8 19 4 4 4 9 9 21 6 6 6 11 11 23 7 7 7 12 12 25 2 2 2 5 5 27 8 8 8 29 29 30 9 9 9 32 32 33 1 1 1 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 5 35 36 36 6 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.9771 113.479 112.8411 114.6595 113.9665 111.7966 113.2977 108.0277 111.5052 108.197 109.3079 106.1978 113.1564 111.4085 108.1072 109.3431 108.4479 106.0833 112.1907 112.656 108.4569 108.3423 108.3758 106.5892 112.5106 110.0238 108.4488 109.0835 110.2114 106.379 112.6608 108.5124 109.9233 110.176 109.0748 106.2959 112.8176 109.351 109.2636 109.5093 109.4679 106.2161 112.7834 109.293 109.3436 109.5211 109.4731 106.2131 110.283 107.8455 114.8001 109.1673 107.8413 106.747 111.5671 110.9735 110.9611 107.7833 107.8316 107.5525 111.5534 110.9561 110.9753 107.8013 107.8264 107.5576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 35 35 35 36 36 36 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 13 14 6 13 14 7 15 16 7 15 16 10 17 18 10 17 18 5 27 28 5 27 28 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 2 27 28 2 27 28 2 27 28 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -152.0442 -32.1956 84.1344 77.8752 -162.2762 -45.9462 79.1323 -44.5531 -160.7382 -150.4646 85.8499 -30.3351 -147.5757 89.8395 -27.9014 82.2754 -40.3094 -158.0502 163.6621 44.5379 -74.2928 -65.7056 175.1702 56.3395 -178.9227 -57.0713 58.9032 61.3254 -176.8232 -60.8487 -53.9082 67.9432 -176.0823 -177.3585 60.3687 -55.4872 -52.5463 -174.819 69.325 62.7066 -59.5661 -175.4221 -177.9605 -59.6437 55.9728 -52.9649 65.3519 -179.0315 62.3177 -179.3654 -63.7489 -179.7624 58.113 -57.7533 57.8542 -64.2704 179.8633 -58.5904 179.2849 63.4186 -179.4803 58.4447 -57.4304 -58.1494 179.7755 63.9005 58.1697 -63.9054 -179.7805 179.678 -60.1081 59.4111 -58.2865 61.9274 -178.5534 57.7841 177.998 -62.4828 -179.7973 -59.5815 59.942 -57.8507 62.365 -178.1115 58.2258 178.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6;s7;s2s5;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734473 0.000000 1.458022 4.849627 0.000000 1.463917 4.194996 2.402567 0.000000 1.464029 2.447697 2.402513 2.402618 0.000000 2.451013 5.077442 1.527713 3.758563 2.844493 0.000000 2.455688 5.643081 2.872244 1.527708 3.758829 4.270444 0.000000 3.806815 6.488562 2.521980 4.924459 4.262329 1.529073 5.182918 0.000000 3.812303 6.482353 4.282840 2.522072 4.923884 5.744635 1.529203 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15937 0.83082 0.83163 0.76277 0.90643 0.90541 1.21815 0.03300 0.02998 0.36607 1.15941 0.83097 0.84633 0.78748 0.93523 0.92019 1.20394 0.14266 0.15605 0.54758 1.17427 0.81414 0.73315 0.61286 0.88115 0.86478 0.91659 0.06735 0.10233 0.18180 1.17427 0.81413 0.73292 0.61426 0.81923 0.92277 0.91818 0.04008 0.12728 0.18826 1.17427 0.81413 0.73542 0.60225 0.90816 0.82534 0.92880 0.13020 0.03267 0.17832 1.17424 0.81418 0.72511 0.60606 0.87612 0.89122 0.91492 0.07341 0.13734 0.18720 1.17425 0.81419 0.72551 0.60370 0.87348 0.89260 0.91553 0.07615 0.13153 0.18738 1.17425 0.81425 0.72423 0.59410 0.87194 0.89191 0.91281 0.05898 0.15092 0.17509 1.17425 0.81425 0.72428 0.59335 0.87421 0.88915 0.91328 0.09214 0.11571 0.17512 1.17427 0.81422 0.73247 0.62259 0.90541 0.82199 0.92665 0.18631 0.07093 0.21635 1.17422 0.81433 0.72684 0.66932 0.88133 0.92276 0.91846 0.14379 0.22838 0.21995 1.17422 0.81433 0.72686 0.66926 0.91411 0.88987 0.91864 0.20980 0.16175 0.22060 0.52302 0.26583 0.52056 0.30509 0.52032 0.30202 0.52387 0.26920 0.51769 0.28246 0.52391 0.27584 0.52296 0.27644 0.51612 0.27186 0.51609 0.27187 0.52285 0.27521 0.51921 0.28370 0.51988 0.28410 0.51922 0.28391 0.51990 0.28479 0.52607 0.24412 0.52149 0.27604 0.51621 0.26499 0.51559 0.27533 0.51558 0.27211 0.51627 0.26523 0.51564 0.27514 0.51553 0.27201 0.51203 0.22581 0.51243 0.24324 0.0083 0.0260 0.8194 0.8198 -76.7650 -76.3942 -80.7504 -0.4586 -1.2725 -7.7916 1.2049 1.5757 -2.7806 -0.4586 -1.2725 -7.7916 1.6045 -27.0796 1.4726 -1.4556 -15.4155 0.4250 0.9444 3.3628 35.8106 5.4414 -3219.9942 -1788.4361 -177.1678 8.8724 5.8570 -19.5015 -156.9800 0.5306 1.5444 -838.3178 -556.2235 -373.9495 -13.0613 -27.3441 -4.6133 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6;s7;s2s5;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804645 0.000000 1.485334 4.911888 0.000000 1.487013 4.487260 2.478271 0.000000 1.484768 2.480774 2.483557 2.475849 0.000000 2.530485 5.271831 1.543793 3.804884 3.205683 0.000000 2.529668 5.667189 3.209659 1.543611 3.794319 4.293524 0.000000 3.900032 6.652858 2.568968 5.006139 4.566417 1.545687 5.392145 0.000000 3.901578 6.696177 4.554800 2.571391 5.005869 5.762050 1.546081 6.746072 0.000000 2.514858 1.477854 3.777427 3.224353 1.545031 4.225492 4.272258 5.710534 5.410408 0.000000 5.103944 7.392250 3.950004 6.327237 5.624025 2.573827 6.620227 1.544119 8.036005 6.549010 0.000000 5.102747 7.961077 5.619003 3.951124 6.319623 6.620877 2.573554 7.499452 1.544008 6.610733 8.666038 0.000000 2.109178 5.839466 1.106759 2.518605 3.397957 2.162258 2.784314 2.803560 4.002785 4.600547 4.232138 4.910058 0.000000 2.164364 5.068193 1.121252 2.967384 2.675245 2.187507 3.963467 2.767681 5.122678 4.175062 4.219913 6.310793 1.781702 0.000000 2.164435 5.087982 2.656290 1.121004 2.977981 4.170656 2.187621 5.128237 2.760785 4.004257 6.577571 4.217253 2.555548 2.761517 0.000000 2.111740 3.954249 3.391940 1.106864 2.507923 4.626524 2.165458 5.933591 2.821694 2.823396 7.194710 4.244473 3.597332 3.784929 1.780249 0.000000 2.174022 2.660038 3.031632 2.644903 1.115951 4.015570 4.153300 5.210592 5.112405 2.172014 6.384150 6.557626 3.849320 2.863641 2.790247 2.491422 0.000000 2.114832 2.732003 2.514204 3.387239 1.107572 2.790204 4.627020 4.019513 5.934113 2.166278 4.928380 7.195713 3.593482 2.541420 3.774786 3.586383 1.782648 0.000000 2.776141 4.615005 2.187777 4.226047 2.912904 1.109223 4.944108 2.177298 6.436771 3.793207 2.796909 7.394793 3.086924 2.577131 4.652878 4.850864 3.769923 2.191220 0.000000 2.764626 5.521616 2.166040 3.929651 3.630306 1.107422 4.069315 2.190499 5.580023 4.333805 2.819615 6.238530 2.479916 3.093791 4.509827 4.725883 4.580620 3.399878 1.774694 0.000000 2.775384 5.460880 3.659507 2.166747 3.915863 4.447470 1.107469 5.686258 2.190427 4.022169 6.734415 2.815275 3.404520 4.567142 3.093761 2.475986 4.470118 4.740474 4.989828 3.995424 0.000000 2.760847 6.317766 2.908798 2.186115 4.207669 3.848965 1.108940 4.721772 2.177321 4.895542 5.937095 2.798785 2.175447 3.723440 2.585339 3.087502 4.656467 4.841086 4.691975 3.581925 1.773541 0.000000 4.178387 6.709473 2.797245 5.246973 4.629218 2.181036 5.863921 1.109585 7.138198 5.928353 2.181708 8.033617 3.148448 2.530412 5.174683 6.138253 5.073567 3.987913 2.534212 3.102123 6.292297 5.267936 0.000000 4.185846 7.374488 2.793017 5.030214 5.124688 2.179880 5.165957 1.109553 6.396082 6.300851 2.181149 7.001704 2.570956 3.067436 5.066490 6.059162 5.717354 4.769883 3.092704 2.543021 5.553041 4.325310 1.774797 0.000000 4.174193 7.112883 4.597420 2.802059 5.253249 5.941589 2.180634 6.758087 1.109589 5.902116 8.151061 2.181766 3.961197 4.954970 2.526895 3.175282 5.184731 6.130955 6.663215 5.933022 3.101634 2.530944 7.010436 6.340938 0.000000 4.196363 6.377308 5.118138 2.794845 5.036366 6.359811 2.181266 7.477534 1.109557 5.213830 8.763412 2.181122 4.758541 5.629080 3.050573 2.591096 5.030457 6.066939 6.891677 6.204838 2.547302 3.093397 7.823296 7.246045 1.774768 0.000000 2.761644 2.100184 4.207711 2.940315 2.175821 4.888373 3.847905 6.393503 4.765443 1.106542 7.332298 5.952049 4.836789 4.664330 3.780008 2.233127 2.529121 3.080685 4.648894 4.890396 3.544731 4.669350 6.654244 6.840493 5.336309 4.396806 0.000000 2.715311 2.192894 3.844166 3.626078 2.164526 3.937780 4.365909 5.456266 5.648399 1.114753 6.098271 6.662694 4.631301 4.459734 4.552078 3.419105 3.082742 2.498530 3.484029 3.809008 3.899650 4.861260 5.853491 6.062677 6.264497 5.565223 1.782689 0.000000 6.038635 8.404022 4.768140 7.187075 6.583140 3.538278 7.448106 2.204985 8.794705 7.590893 1.105666 9.376875 4.926517 4.895164 7.324074 8.104571 7.262845 5.870040 3.815291 3.834941 7.642354 6.681411 2.531417 2.527597 8.819560 9.582257 8.369581 7.183919 0.000000 5.269871 6.979621 4.277831 6.626421 5.502515 2.842509 7.096212 2.198194 8.567443 6.321857 1.106590 9.304134 4.801418 4.462776 6.926414 7.380084 6.268947 4.654780 2.612453 3.183889 7.143799 6.548780 2.546377 3.107835 8.722583 9.193474 7.217988 5.860644 1.787290 0.000000 5.270533 7.617911 4.271448 6.450507 5.922162 2.836760 6.523217 2.197839 7.952042 6.667445 1.106328 8.420022 4.439443 4.787421 6.842117 7.308799 6.798723 5.338323 3.154284 2.631710 6.492378 5.809192 3.108005 2.549050 8.188026 8.700038 7.384114 6.062970 1.787628 1.785195 0.000000 6.038520 8.746944 6.569497 4.770086 7.185201 7.651313 3.538108 8.493479 2.204730 7.461131 9.701257 1.105686 5.845245 7.171109 4.888464 4.945406 7.305947 8.105789 8.423324 7.317133 3.833764 3.814342 8.971167 7.960230 2.528558 2.530162 6.721331 7.596509 10.379853 10.353578 9.482276 0.000000 5.257468 8.468045 5.489901 4.276492 6.610622 6.379387 2.837603 7.068975 2.197827 7.062197 8.191709 1.106524 4.629069 6.198143 4.466618 4.809887 6.919502 7.371034 7.266398 5.969787 3.170841 2.609443 7.644901 6.441054 2.549029 3.107677 6.542953 7.030858 8.814411 8.930156 7.914743 1.787458 0.000000 5.277641 7.858276 5.937971 4.273208 6.440556 6.776370 2.840638 7.766973 2.197928 6.496616 8.808633 1.106336 5.333904 6.754316 4.784773 4.444520 6.805110 7.319851 7.481075 6.245727 2.631571 3.164137 8.403689 7.342161 3.108090 2.546312 5.799253 6.414788 9.585653 9.397169 8.450754 1.787592 1.785206 0.000000 4.600088 1.023674 5.810047 5.127786 3.392587 6.156892 6.186489 7.579553 7.111786 2.119989 8.266600 8.311875 6.684602 6.035002 5.793199 4.445702 3.544643 3.729018 5.511746 6.294703 5.860044 6.929912 7.691803 8.283222 7.614521 6.667795 2.369347 2.647407 9.302107 7.839090 8.416248 9.051224 8.908642 8.110957 0.000000 4.167237 1.024994 5.036320 5.093263 2.786495 5.155954 6.297663 6.428625 7.441472 2.113123 7.019100 8.698612 6.057508 5.114777 5.645731 4.725413 3.050987 2.611798 4.329955 5.484565 6.109153 6.820138 6.427992 7.265325 7.819050 7.222001 2.990061 2.535487 8.003333 6.475425 7.305280 9.535429 9.117111 8.609437 1.696386 0.000000 0.6733833 0.4436011 0.2848092 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= 164 164 164 165 165 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 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= 7260 NPrTT= 35304 LenC2= 6673 LenP2D= 21533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.96D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.845887261109 -503.961312805156 -0.115425544047 -504.207850888120 -0.246538082964 -504.207974413039 -0.000123524919 -504.210451310270 -0.002476897231 -504.210458098903 -0.000006788633 -504.210460205870 -0.000002106967 -504.210102767438 0.000357438432 -504.210102979916 -0.000000212478 -504.210102986523 -0.000000006607 -504.210103036001 -0.000000049477 -504.210103036588 -0.000000000588 -504.210103036671 -0.000000000083 -504.210103036663 0.000000000009 -504.210103037 14 5.023652248697e+02 -2.675251667470e+03 9.164735172795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289272. IVT= 105646 IEndB= 105646 NGot= 4160749568 MDV= 4059873617 LenX= 4059873617 LenY= 4059844952 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28296366e-03 1.02420726e-02 3.22370703e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 1 1 1 1 1 0.002118806 -0.004239488 0.005919352 -0.010892559 -0.013279574 -0.004508563 -0.017664693 0.001542900 0.016093472 0.008427303 0.015039351 0.016496365 0.009312578 -0.013104483 0.013378845 -0.006425972 0.009120389 -0.010515522 0.009876312 0.001052081 -0.009946260 0.000540933 0.000867174 0.004157197 -0.000149240 -0.000234689 0.003649497 0.003496885 -0.007572098 -0.004987831 -0.004263410 0.004563772 -0.000877841 0.006075145 0.001393564 -0.000631512 0.007130070 0.003123315 0.001513733 -0.000363042 0.001449740 -0.015777937 0.001452128 -0.000694357 -0.015297081 -0.000977183 -0.008017815 0.001672820 -0.000857065 -0.004074012 -0.013012940 -0.006782639 0.004408858 0.001578951 -0.002116438 -0.007789360 -0.000864707 0.002057870 -0.001666773 0.005922709 -0.002563049 -0.000886777 0.005845258 -0.005347710 0.005888031 -0.001059007 0.002029750 0.000645429 -0.007792158 0.004411908 0.007257412 0.001320212 -0.000319720 -0.002227823 -0.007817389 0.003881573 -0.007560659 0.001483576 0.007517537 0.004388348 -0.001932566 0.004563163 0.012422719 0.011385173 -0.005964452 0.005277849 -0.001158789 -0.004289077 -0.005811270 -0.001877535 -0.001445133 -0.000607705 0.007238405 0.007700648 0.002378394 -0.001123849 -0.002807566 0.006653289 -0.001946710 0.000209878 0.001620449 0.007144528 0.005905195 -0.011057206 -0.002485505 -0.013478735 -0.000268975 -0.001186388 0.017664693 0.006831104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.230038602860 -504.230060073427 -0.000021470568 -504.230060081075 -0.000000007648 -504.230060102011 -0.000000020936 -504.230060104568 -0.000000002557 -504.230060104690 -0.000000000121 -504.230060104706 -0.000000000016 -504.230060105 7 5.014268085642e+02 -2.639996437348e+03 8.995301843228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289272. IVT= 105646 IEndB= 105646 NGot= 4160749568 MDV= 4059873617 LenX= 4059873617 LenY= 4059844952 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.974341 -13.965168 -9.907895 -9.906716 -9.906485 -9.903446 -9.886411 -9.885847 -9.879879 -9.879294 -9.877469 -9.876923 -0.824317 -0.786356 -0.710905 -0.702518 -0.651887 -0.647824 -0.607781 -0.561618 -0.546449 -0.514854 -0.509548 -0.495653 -0.439671 -0.421350 -0.418418 -0.404095 -0.400507 -0.381484 -0.375561 -0.364195 -0.353479 -0.351006 -0.343155 -0.331601 -0.322360 -0.320354 -0.302922 -0.297427 -0.289560 -0.285269 -0.283363 -0.278337 -0.274867 -0.266318 -0.266055 -0.167699 -0.148322 0.064933 0.085202 0.086691 0.092022 0.101814 0.103934 0.111628 0.113481 0.121733 0.141452 0.147452 0.148790 0.155209 0.159180 0.162819 0.164365 0.165656 0.177009 0.178325 0.182583 0.183243 0.184228 0.189924 0.196149 0.206417 0.207022 0.211935 0.216505 0.221532 0.226281 0.243886 0.247147 0.251614 0.256063 0.262978 0.277574 0.280164 0.286867 0.292497 0.303463 0.309823 0.317372 0.325251 0.329957 0.335543 0.344976 0.353777 0.371069 0.388506 0.393016 0.402495 0.422596 0.428106 0.433738 0.447793 0.458882 0.468172 0.486768 0.491350 0.507947 0.514497 0.525322 0.536800 0.555496 0.595384 0.610187 0.645476 0.708261 0.718710 0.852175 0.858798 0.869568 0.878724 0.894677 0.914163 0.937748 0.943869 0.959198 0.962639 0.975733 0.995651 1.003660 1.010466 1.023295 1.037206 1.043090 1.078989 1.084153 1.091846 1.098563 1.104749 1.109533 1.114200 1.136728 1.144038 1.184148 1.188294 1.214314 1.217987 1.221649 1.260198 1.313294 1.325069 1.410978 1.474395 1.495808 1.586063 22.494616 22.525298 22.546385 22.597442 22.613295 22.646405 22.654627 22.659036 22.680401 22.689712 31.467425 31.574109 22.049341 22.050340 15.959685 15.958389 15.958413 15.957933 15.959056 15.959070 15.957670 15.957695 15.957768 15.957763 1.702950 1.801720 1.340953 1.367422 1.481607 1.407982 1.498867 1.437561 1.468822 1.326022 1.242739 1.291452 1.175456 0.984682 1.029308 1.037398 1.076960 1.106325 1.052478 1.053798 1.230666 1.065816 1.218214 1.145160 1.213811 1.191034 1.135947 1.124202 1.199179 1.184340 1.221422 1.260600 1.130098 1.358139 1.144904 1.617469 1.704779 1.227870 1.014749 0.996319 1.109830 1.077472 1.129317 1.122770 1.099791 1.021407 1.063707 1.332412 1.175323 1.300145 1.201947 1.079295 1.299704 0.973185 1.292749 1.112715 0.932454 1.008553 1.052700 1.340291 1.124952 1.269221 1.378732 1.278698 1.243594 1.429052 1.331483 1.350333 1.492239 1.477510 1.436648 1.553492 1.220698 1.216070 1.492146 1.579948 1.353129 1.187322 1.544044 1.625828 1.353421 1.251148 1.603295 1.514267 1.574863 1.762713 2.108182 1.994558 2.100973 2.080012 1.900223 2.202164 2.285018 2.171357 2.708847 2.451910 2.057966 2.212822 1.907689 1.982664 2.021603 1.831271 1.968159 1.782546 2.194983 2.141969 2.798662 2.933502 2.518807 2.691988 2.727123 2.992143 3.014552 3.096717 3.168959 2.990815 3.031737 2.843312 3.049324 2.748213 2.609801 2.554300 2.625420 2.641846 2.581943 2.667139 2.616462 2.626397 2.645459 2.628115 2.631681 2.592798 2.584712 2.586341 2.690406 2.622935 2.650600 2.852173 2.941128 2.742100 3.209595 2.915568 2.879113 3.784318 57.409866 57.416309 57.410328 57.402157 57.406717 57.384255 57.386670 57.383512 57.377271 57.377124 80.073753 80.071347 5.014268085642D+02 PT3273S Fri Jun 9 16:33:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H H H H -0.043626 -0.529828 -0.348423 -0.351387 -0.329569 -0.399801 -0.394321 -0.368484 -0.365744 -0.471196 -0.699379 -0.699455 0.211149 0.174343 0.177657 0.206929 0.199844 0.200249 0.200601 0.212020 0.212037 0.201945 0.197089 0.196019 0.196872 0.195307 0.229817 0.202472 0.218800 0.209083 0.212315 0.218494 0.209221 0.212458 0.262158 0.244334 0.00000 -9.90345 -9.88641 -9.88585 -9.87988 -9.87929 -9.87747 -9.87692 -0.82432 -0.78636 -0.71091 -0.70252 -0.65189 -0.64782 -0.60778 -0.56162 -0.54645 -0.51485 -0.50955 -0.49565 -0.43967 -0.42135 -0.41842 -0.40409 -0.40051 -0.38148 -0.37556 -0.36420 -0.35348 -0.35101 -0.34315 -0.33160 -0.32236 -0.32035 -0.30292 -0.29743 -0.28956 -0.28527 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15937 0.83091 0.82370 0.77554 0.89337 0.89604 1.22528 0.03905 0.03953 0.42709 1.15929 0.83125 0.83042 0.76160 0.96387 0.91484 1.20011 0.18440 0.17851 0.54655 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0.29488 0.51401 0.29453 0.51780 0.27870 0.51303 0.28348 0.51141 0.27404 0.51093 0.28039 0.51088 0.27702 0.51141 0.27422 0.51093 0.27985 0.51090 0.27742 0.50351 0.22233 0.50366 0.23826 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 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 H H H H H H -0.109875 -0.570834 -0.358187 -0.361362 -0.334912 -0.358192 -0.353783 -0.339935 -0.340732 -0.402951 -0.695265 -0.695087 0.198006 0.180672 0.179848 0.200776 0.214230 0.191202 0.182283 0.207899 0.206079 0.185505 0.191064 0.190998 0.191263 0.191457 0.203499 0.203498 0.214551 0.208681 0.212097 0.214362 0.209224 0.211686 0.274156 0.258081 0.00000 -1.44021642e-01 -4.25076740e-02 1.64699994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3661 -0.1080 0.4186 0.5665 -75.9030 -75.8876 -80.2076 1.7457 0.0717 -6.1616 1.4297 1.4451 -2.8748 1.7457 0.0717 -6.1616 -2.2539 -26.6472 6.9588 -9.6574 -17.4212 -0.5155 0.9644 -1.2767 31.1760 0.0377 -3248.0702 -1847.8249 -276.4597 25.4371 -3.5952 37.8019 -149.3446 -7.0855 1.1190 -838.5664 -593.2645 -388.6477 -14.5465 -10.7950 -1.7323 0 -504.2300601 8.142E-9 7.478E-6 1.0629494,1.0744097,-2.1373591,1.2978907,0.0533286,-4.5809922 C01 [X(C10H24N2)] -0.1440216 -0.0425077 0.1647 @ -0.000003299 0.000005445 -0.000010446 -0.000001429 0.000024417 0.000031219 0.000009067 -0.000008830 0.000005145 -0.000009639 -0.000004700 0.000014559 0.000001926 0.000008983 0.000001029 -0.000003304 0.000004305 -0.000009947 0.000000447 -0.000002449 -0.000002808 -0.000000584 -0.000004035 -0.000007432 -0.000003346 -0.000005455 -0.000001685 -0.000015455 -0.000032456 0.000003558 0.000003244 0.000007860 -0.000009692 0.000003548 -0.000003402 0.000006613 0.000001634 -0.000004062 -0.000005913 0.000000386 -0.000001755 -0.000005264 0.000007044 -0.000006265 -0.000002108 0.000001916 0.000001796 0.000011298 -0.000000052 0.000000464 0.000001947 -0.000002558 -0.000003467 0.000002765 0.000002739 0.000002062 -0.000000007 -0.000002407 0.000004915 -0.000003963 0.000000942 0.000003493 0.000002728 0.000004077 -0.000002176 -0.000000978 0.000003632 0.000003137 -0.000009549 0.000005001 0.000001936 -0.000008225 0.000004055 -0.000006442 0.000004265 0.000001863 -0.000005551 0.000004727 -0.000005448 -0.000007938 0.000009786 -0.000003501 0.000011337 0.000005557 0.000000979 0.000004646 -0.000015409 0.000001424 0.000005210 -0.000008819 -0.000001224 0.000009141 -0.000013065 0.000001285 -0.000002814 0.000001579 0.000001189 -0.000002163 -0.000000486 -0.000000135 -0.000001498 0.000001350 -0.000007668 0.000004932 0.000002998 0.000003651 0.000001377 0.000004672 148.12040000000002 AuxInfo=1/0/N:11,12,8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6;s7;s2s5;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000077062 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6;s7;s2s5;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16873.inp" -scrdir="/scratch/" chk=000077062-Freq.chk nprocshared=8 mem=31GB #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 000077062 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 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 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 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 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| 0.000035 0.000010 0.026012 0.007008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.644821e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.8093611530 168 384 168 49 49 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6;s7;s2s5;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804645 0.000000 1.485335 4.911888 0.000000 1.487014 4.487260 2.478272 0.000000 1.484768 2.480774 2.483558 2.475849 0.000000 2.530484 5.271831 1.543793 3.804884 3.205683 0.000000 2.529668 5.667189 3.209660 1.543611 3.794319 4.293524 0.000000 3.900032 6.652858 2.568967 5.006138 4.566416 1.545687 5.392145 0.000000 3.901578 6.696178 4.554800 2.571392 5.005869 5.762049 1.546081 6.746072 0.000000 2.514858 1.477855 3.777427 3.224352 1.545031 4.225492 4.272258 5.710533 5.410408 0.000000 5.103944 7.392250 3.950004 6.327237 5.624025 2.573827 6.620227 1.544119 8.036004 6.549010 0.000000 5.102748 7.961077 5.619004 3.951125 6.319624 6.620877 2.573554 7.499452 1.544008 6.610733 8.666038 0.000000 2.109179 5.839466 1.106759 2.518606 3.397958 2.162258 2.784314 2.803559 4.002786 4.600547 4.232137 4.910059 0.000000 2.164364 5.068193 1.121252 2.967384 2.675245 2.187507 3.963467 2.767681 5.122678 4.175062 4.219913 6.310793 1.781702 0.000000 2.164436 5.087983 2.656290 1.121005 2.977982 4.170656 2.187620 5.128236 2.760785 4.004257 6.577571 4.217253 2.555548 2.761516 0.000000 2.111741 3.954250 3.391940 1.106864 2.507924 4.626524 2.165458 5.933591 2.821694 2.823396 7.194711 4.244473 3.597333 3.784929 1.780250 0.000000 2.174022 2.660038 3.031633 2.644903 1.115951 4.015571 4.153300 5.210593 5.112405 2.172014 6.384151 6.557626 3.849320 2.863641 2.790248 2.491422 0.000000 2.114832 2.732003 2.514205 3.387239 1.107572 2.790204 4.627020 4.019513 5.934114 2.166278 4.928380 7.195714 3.593482 2.541421 3.774787 3.586384 1.782649 0.000000 2.776140 4.615005 2.187777 4.226047 2.912904 1.109223 4.944108 2.177298 6.436771 3.793207 2.796909 7.394793 3.086923 2.577131 4.652878 4.850864 3.769924 2.191220 0.000000 2.764626 5.521616 2.166041 3.929651 3.630307 1.107422 4.069316 2.190498 5.580023 4.333805 2.819615 6.238531 2.479917 3.093791 4.509828 4.725884 4.580621 3.399878 1.774694 0.000000 2.775385 5.460880 3.659508 2.166747 3.915864 4.447470 1.107469 5.686259 2.190427 4.022169 6.734416 2.815275 3.404521 4.567142 3.093761 2.475986 4.470118 4.740474 4.989828 3.995425 0.000000 2.760847 6.317766 2.908798 2.186115 4.207670 3.848965 1.108940 4.721772 2.177321 4.895542 5.937095 2.798785 2.175447 3.723440 2.585338 3.087501 4.656467 4.841086 4.691975 3.581926 1.773541 0.000000 4.178387 6.709473 2.797245 5.246973 4.629218 2.181037 5.863921 1.109585 7.138198 5.928353 2.181708 8.033617 3.148448 2.530412 5.174683 6.138254 5.073568 3.987914 2.534212 3.102123 6.292298 5.267936 0.000000 4.185847 7.374488 2.793017 5.030214 5.124689 2.179880 5.165957 1.109553 6.396083 6.300852 2.181149 7.001705 2.570956 3.067436 5.066491 6.059162 5.717355 4.769884 3.092705 2.543022 5.553042 4.325310 1.774797 0.000000 4.174194 7.112883 4.597419 2.802059 5.253249 5.941589 2.180634 6.758086 1.109588 5.902116 8.151061 2.181766 3.961197 4.954969 2.526895 3.175282 5.184731 6.130956 6.663215 5.933022 3.101633 2.530944 7.010436 6.340938 0.000000 4.196363 6.377308 5.118138 2.794845 5.036366 6.359811 2.181265 7.477533 1.109557 5.213829 8.763412 2.181122 4.758541 5.629080 3.050573 2.591095 5.030456 6.066939 6.891676 6.204838 2.547301 3.093396 7.823296 7.246046 1.774769 0.000000 2.761644 2.100184 4.207712 2.940315 2.175822 4.888373 3.847905 6.393503 4.765444 1.106541 7.332298 5.952050 4.836790 4.664331 3.780008 2.233127 2.529121 3.080685 4.648894 4.890396 3.544732 4.669350 6.654244 6.840493 5.336309 4.396806 0.000000 2.715311 2.192894 3.844166 3.626078 2.164527 3.937779 4.365909 5.456266 5.648399 1.114753 6.098271 6.662694 4.631301 4.459734 4.552078 3.419104 3.082742 2.498530 3.484029 3.809008 3.899650 4.861259 5.853491 6.062677 6.264497 5.565222 1.782688 0.000000 6.038635 8.404022 4.768140 7.187075 6.583140 3.538278 7.448107 2.204986 8.794705 7.590893 1.105666 9.376875 4.926517 4.895165 7.324074 8.104572 7.262846 5.870041 3.815292 3.834941 7.642354 6.681412 2.531417 2.527597 8.819560 9.582257 8.369582 7.183919 0.000000 5.269870 6.979621 4.277831 6.626421 5.502515 2.842509 7.096212 2.198194 8.567443 6.321857 1.106590 9.304134 4.801417 4.462776 6.926413 7.380084 6.268948 4.654780 2.612453 3.183888 7.143799 6.548780 2.546377 3.107835 8.722583 9.193474 7.217987 5.860643 1.787291 0.000000 5.270533 7.617910 4.271448 6.450507 5.922162 2.836759 6.523217 2.197839 7.952042 6.667445 1.106328 8.420022 4.439443 4.787421 6.842116 7.308799 6.798723 5.338323 3.154284 2.631709 6.492378 5.809192 3.108005 2.549050 8.188025 8.700038 7.384114 6.062970 1.787629 1.785195 0.000000 6.038520 8.746945 6.569497 4.770086 7.185201 7.651313 3.538108 8.493479 2.204730 7.461131 9.701256 1.105685 5.845245 7.171109 4.888463 4.945405 7.305947 8.105789 8.423324 7.317133 3.833764 3.814341 8.971167 7.960230 2.528558 2.530163 6.721331 7.596508 10.379852 10.353577 9.482275 0.000000 5.257468 8.468045 5.489901 4.276493 6.610623 6.379387 2.837603 7.068975 2.197827 7.062197 8.191709 1.106524 4.629070 6.198143 4.466618 4.809887 6.919502 7.371035 7.266398 5.969787 3.170841 2.609443 7.644902 6.441054 2.549029 3.107677 6.542953 7.030858 8.814411 8.930156 7.914743 1.787457 0.000000 5.277641 7.858276 5.937972 4.273208 6.440557 6.776369 2.840638 7.766973 2.197928 6.496616 8.808633 1.106335 5.333905 6.754316 4.784773 4.444520 6.805109 7.319851 7.481075 6.245728 2.631570 3.164137 8.403689 7.342162 3.108090 2.546311 5.799253 6.414788 9.585654 9.397168 8.450754 1.787592 1.785205 0.000000 4.600088 1.023675 5.810048 5.127786 3.392587 6.156892 6.186490 7.579554 7.111787 2.119990 8.266600 8.311875 6.684603 6.035002 5.793200 4.445702 3.544643 3.729018 5.511746 6.294703 5.860045 6.929913 7.691803 8.283223 7.614522 6.667795 2.369347 2.647408 9.302108 7.839090 8.416248 9.051225 8.908642 8.110957 0.000000 4.167236 1.024993 5.036320 5.093262 2.786494 5.155954 6.297662 6.428625 7.441472 2.113123 7.019100 8.698612 6.057508 5.114776 5.645731 4.725413 3.050987 2.611797 4.329955 5.484565 6.109153 6.820137 6.427991 7.265325 7.819050 7.222000 2.990061 2.535487 8.003333 6.475424 7.305280 9.535429 9.117110 8.609437 1.696387 0.000000 C10H24N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,9,6,7,10,3,4,5,2,1/E:(1,2)(3,4)(5,6)(8,9)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6;s7;s2s5;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6733833 0.4436011 0.2848092 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= 7260 NPrTT= 35304 LenC2= 6673 LenP2D= 21533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.96D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.889331773438 -503.994324563448 -0.104992790010 -504.227809681177 -0.233485117729 -504.227735169878 0.000074511299 -504.230168243322 -0.002433073444 -504.230202384911 -0.000034141589 -504.230205066455 -0.000002681544 -504.230048984959 0.000156081496 -504.230049207123 -0.000000222164 -504.230049198408 0.000000008715 -504.230049247259 -0.000000048851 -504.230049247768 -0.000000000509 -504.230049247822 -0.000000000055 -504.230049247829 -0.000000000006 -504.230049248 14 5.014268538396e+02 -2.639996446986e+03 8.995301827459e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289560. IVT= 105934 IEndB= 105934 NGot= 4160749568 MDV= 4059873329 LenX= 4059873329 LenY= 4059844664 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= 14196 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193985. 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= 14196 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= 5.83D-15 1.00D-09 XBig12= 1.03D+02 2.01D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 7.84D+00 3.81D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 2.22D-02 1.47D-02. 108 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 3.39D-06 1.74D-04. 35 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 5.33D-11 6.08D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 1.66D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 470 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.441 -0.428 131.892 -0.597 -0.208 103.756 190.012 -0.011 191.364 -2.399 -0.916 172.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.300S Fri Jun 9 23:09:16 2017 -13.97434 -13.96517 -9.90789 -9.90671 -9.90648 -9.90345 -9.88641 -9.88585 -9.87988 -9.87929 -9.87747 -9.87692 -0.82432 -0.78636 -0.71090 -0.70252 -0.65189 -0.64782 -0.60778 -0.56162 -0.54645 -0.51485 -0.50955 -0.49565 -0.43967 -0.42135 -0.41842 -0.40409 -0.40051 -0.38148 -0.37556 -0.36419 -0.35348 -0.35101 -0.34315 -0.33160 -0.32236 -0.32035 -0.30292 -0.29743 -0.28956 -0.28527 -0.28336 -0.27834 -0.27487 -0.26632 -0.26605 -0.16770 -0.14832 0.06493 0.08520 0.08669 0.09202 0.10182 0.10394 0.11163 0.11348 0.12173 0.14145 0.14745 0.14879 0.15521 0.15918 0.16282 0.16436 0.16566 0.17701 0.17833 0.18258 0.18324 0.18423 0.18992 0.19615 0.20642 0.20702 0.21194 0.21650 0.22153 0.22628 0.24389 0.24715 0.25162 0.25606 0.26298 0.27757 0.28016 0.28687 0.29250 0.30346 0.30982 0.31737 0.32525 0.32996 0.33554 0.34498 0.35378 0.37107 0.38851 0.39302 0.40250 0.42260 0.42811 0.43374 0.44779 0.45888 0.46817 0.48677 0.49135 0.50795 0.51450 0.52532 0.53680 0.55550 0.59539 0.61019 0.64548 0.70826 0.71871 0.85218 0.85880 0.86957 0.87872 0.89468 0.91416 0.93775 0.94387 0.95920 0.96264 0.97573 0.99565 1.00366 1.01047 1.02330 1.03721 1.04309 1.07899 1.08415 1.09185 1.09856 1.10475 1.10953 1.11420 1.13673 1.14404 1.18415 1.18829 1.21431 1.21799 1.22165 1.26020 1.31329 1.32507 1.41098 1.47439 1.49581 1.58606 22.49462 22.52530 22.54639 22.59744 22.61330 22.64641 22.65463 22.65904 22.68040 22.68971 31.46743 31.57411 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 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 H H H H H H -0.109875 -0.570833 -0.358177 -0.361334 -0.334927 -0.358157 -0.353802 -0.339916 -0.340731 -0.402945 -0.695274 -0.695091 0.198000 0.180667 0.179841 0.200772 0.214229 0.191204 0.182270 0.207889 0.206084 0.185507 0.191055 0.190989 0.191264 0.191457 0.203500 0.203495 0.214553 0.208680 0.212097 0.214363 0.209225 0.211687 0.274156 0.258081 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 -0.109875 -0.038597 0.020490 0.019279 0.070506 0.032002 0.037788 0.042128 0.041990 0.004050 -0.059945 -0.059816 0.00000 -1.42974015e-01 4.34854863e-02 -1.65352715e-01 1.40441094e+02 -4.27620869e-01 1.31891536e+02 -5.97231726e-01 -2.07602430e-01 1.03755769e+02 -10.5944 -0.0006 0.0005 0.0006 2.2473 9.8862 36.1647 39.9158 43.7585 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 35.3532 39.6786 43.7088 49.4138 60.8009 77.6823 103.2489 116.2203 149.9746 170.2270 198.0293 219.4339 224.2063 233.6076 269.5441 291.3253 298.9289 346.6218 409.6983 439.2022 497.8623 520.7997 600.2841 729.7090 731.6121 786.8850 791.2393 792.1223 835.1203 897.1916 897.9739 923.4859 925.7236 957.5207 1004.3327 1023.7938 1050.7096 1068.8683 1070.4068 1080.2086 1087.7090 1105.0740 1111.8000 1113.9896 1143.3365 1190.1932 1209.9098 1233.8355 1237.5510 1246.4600 1265.7412 1269.8752 1279.8068 1282.5665 1286.3173 1294.9050 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