Gaussian 09 GINC-KIMIK2064 CBGUSER 000048481 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:14,17,13,12,16,9,8,10,11,15,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s9;s8;s12;s4s5s6;s1;s16;s8;s9;s9;s12;s12;s13;s13;s13;s5;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23502.inp" -scrdir="/scratch/" chk=000048481.chk nprocshared=4 mem=3GB #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 000048481 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 8 16 10 11 15 10 15 26 11 15 27 8 9 10 11 13 18 12 19 20 14 21 22 23 24 25 28 29 30 17 31 32 33 34 35 1.4193 1.4219 1.2307 1.2308 1.2322 1.3869 1.3897 1.0162 1.3869 1.3897 1.0162 1.5393 1.5356 1.5255 1.5254 1.5153 1.0987 1.5205 1.0966 1.0976 1.5202 1.0941 1.0956 1.0952 1.0968 1.0898 1.0947 1.0949 1.0946 1.514 1.0955 1.0931 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 15 11 11 15 8 8 8 9 9 10 1 1 1 7 7 13 7 7 7 12 12 19 2 2 5 3 3 6 9 9 9 14 14 21 8 8 8 23 23 24 12 12 12 28 28 29 4 4 5 1 1 1 17 17 31 16 16 16 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 15 26 26 15 27 27 9 10 11 10 11 11 7 13 18 13 18 18 12 19 20 19 20 20 5 7 7 6 7 7 14 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 5 6 6 17 31 32 31 32 32 33 34 35 34 35 35 111.6042 126.9146 116.5364 116.3323 126.9224 116.5331 116.3262 109.294 107.021 107.0255 109.5194 109.5274 114.3102 108.4305 110.0671 108.7936 110.3074 109.8941 109.324 110.8329 111.7444 111.1815 107.9371 108.4797 106.4827 122.3003 122.8811 114.7186 122.3089 122.88 114.7119 110.8237 112.1265 111.0274 107.6369 108.1906 106.8409 112.6613 110.2983 115.0584 105.7496 109.1722 103.0901 111.078 111.1026 110.2496 108.3484 107.9968 107.9496 122.4117 122.4197 115.1216 109.011 110.0928 111.8204 109.913 106.3628 109.5655 111.0251 110.6548 110.5532 108.8445 108.7799 106.8653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 16 8 8 8 15 15 26 26 10 10 26 26 15 15 27 27 11 11 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 1 1 1 31 31 31 32 32 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 8 8 16 16 16 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 13 18 17 31 32 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 13 18 1 13 18 1 13 18 12 19 20 12 19 20 12 19 20 2 5 2 5 2 5 3 6 3 6 3 6 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 -179.9936 -59.2499 60.5155 179.9958 -59.3654 62.6785 169.2899 -14.25 -5.1323 171.3278 -179.7466 -2.1845 -5.3145 172.2476 -169.2382 14.287 5.1643 -171.3106 179.7258 2.1639 5.3133 -172.2486 60.6884 -59.9064 179.4864 -57.8271 -178.4219 60.971 179.2158 58.6211 -61.9861 -175.3881 64.1791 -54.6466 -58.4418 -178.8746 62.2997 67.6556 -52.7771 -171.6029 87.4105 -89.0266 -30.9583 152.6046 -154.2762 29.2867 -87.4436 89.0087 30.9321 -152.6156 154.2457 -29.302 -44.362 73.5456 -170.3821 75.2469 -166.8455 -50.7732 -163.8049 -45.8973 70.175 -179.0574 60.6395 -58.7904 -56.3869 -176.6899 63.8802 58.6131 -61.6899 178.8801 -60.5057 60.1822 179.8166 62.435 -176.8771 -57.2427 177.552 -61.7601 57.8743 179.9685 -59.0539 59.1409 59.2195 -179.803 -61.6081 -59.3077 61.6698 179.8646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8898 LenP2D= 29281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.80D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00429 0.00497 0.00520 0.00527 0.00576 0.00668 0.00741 0.01389 0.01432 0.01636 0.01815 0.01846 0.01889 0.01930 0.02752 0.03758 0.03886 0.04606 0.04842 0.04925 0.04956 0.05019 0.05491 0.05536 0.05586 0.05609 0.05696 0.05756 0.05792 0.05836 0.06271 0.07880 0.08106 0.08455 0.08945 0.11053 0.12029 0.12308 0.13606 0.14537 0.15400 0.15562 0.15839 0.15964 0.15990 0.16000 0.16003 0.16009 0.16029 0.16054 0.16324 0.16997 0.17767 0.21876 0.22004 0.22103 0.22937 0.23054 0.23489 0.24811 0.25053 0.25421 0.26003 0.28487 0.29467 0.29688 0.29881 0.30357 0.30784 0.31519 0.33318 0.33609 0.33928 0.33993 0.34121 0.34159 0.34214 0.34225 0.34251 0.34268 0.34284 0.34352 0.34489 0.34573 0.34662 0.34933 0.35666 0.39937 0.42853 0.44271 0.44952 0.44964 0.45361 0.47282 0.47660 0.87392 0.90314 0.90749 RFO step: Lambda=-2.54466927D-07. 1 2 3 0.00167871 0.00000238 0.00000000 0.00000156 0.00000018 0.00000018 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.76906 2.78913 2.36326 2.37615 2.37429 2.68316 2.65076 1.93727 2.66482 2.66533 1.93758 3.02654 2.92607 2.91984 2.91236 2.90848 2.10843 2.92267 2.08743 2.08741 2.91763 2.08959 2.09312 2.08390 2.08709 2.08532 2.09035 2.09084 2.08849 2.88756 2.10325 2.09779 2.08884 2.08518 2.08466 1.99622 2.20862 2.04021 2.01990 2.22072 2.04382 2.01615 1.95002 1.84070 1.83238 1.93301 1.94693 1.95603 1.82838 1.95946 1.89875 1.98496 1.87654 1.91144 2.00112 1.88796 1.87366 1.89220 1.91698 1.88899 2.09310 2.18309 2.00615 2.09488 2.16592 2.01951 1.94267 1.91551 1.91379 1.90596 1.90475 1.88003 1.92546 1.92207 1.94956 1.88806 1.89303 1.88402 1.93650 1.93925 1.94099 1.88268 1.88108 1.88081 2.15275 2.13755 1.99216 1.86659 1.90888 1.92106 1.94188 1.93564 1.88985 1.92610 1.92659 1.92971 1.89472 1.89911 1.88668 2.88830 -1.23264 0.88579 -2.98816 -0.88337 1.19086 2.80778 -0.37602 -0.14321 2.95617 -3.07124 0.03025 -0.11832 2.98317 -2.99800 0.22169 0.06393 -2.99957 -3.12649 0.05481 0.09368 -3.00820 1.21167 -0.93418 -3.05352 -0.88969 -3.03554 1.12830 -2.95850 1.17883 -0.94051 -3.12394 1.04569 -0.98912 -1.07745 3.09218 1.05737 1.11417 -0.99939 -3.03420 1.71429 -1.38260 -0.39820 2.78810 -2.58470 0.60160 -1.60410 1.45583 0.51094 -2.71231 2.68977 -0.53349 -0.80677 1.27615 -2.91374 1.26549 -2.93478 -0.84148 -2.91791 -0.83499 1.25831 -3.12219 1.04901 -1.01286 -1.01096 -3.12295 1.09836 1.04984 -1.06215 -3.12402 -1.04540 1.04906 -3.13901 1.07217 -3.11655 -1.02144 3.12316 -1.06556 1.02955 -3.13734 -1.04288 1.04388 1.06222 -3.12650 -1.03974 -1.04250 1.05196 3.13873 -0.00006 -0.00014 0.00000 0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00002 -0.00004 0.00014 -0.00007 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00008 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00007 -0.00025 0.00003 -0.00010 -0.00013 0.00001 0.00012 0.00009 -0.00282 -0.00244 -0.00273 0.00030 0.00033 0.00017 0.00085 -0.00135 0.00156 -0.00063 0.00014 0.00054 -0.00057 -0.00016 -0.00215 0.00010 -0.00127 0.00098 0.00052 0.00012 -0.00035 -0.00075 -0.00090 -0.00094 -0.00098 -0.00112 -0.00117 -0.00120 -0.00077 -0.00082 -0.00086 0.00061 0.00052 0.00057 0.00086 0.00077 0.00082 0.00055 0.00046 0.00051 -0.00064 0.00169 -0.00109 0.00124 -0.00093 0.00140 0.00131 -0.00104 0.00167 -0.00068 0.00150 -0.00085 -0.00120 -0.00143 -0.00114 -0.00085 -0.00108 -0.00079 -0.00086 -0.00108 -0.00080 0.00080 0.00071 0.00080 0.00064 0.00056 0.00064 0.00084 0.00076 0.00084 0.00030 0.00018 0.00023 0.00031 0.00019 0.00024 0.00027 0.00015 0.00020 0.00092 0.00089 0.00084 0.00085 0.00081 0.00077 0.00125 0.00121 0.00117 2.76894 2.78878 2.36326 2.37618 2.37431 2.68327 2.65086 1.93729 2.66473 2.66531 1.93758 3.02633 2.92651 2.91966 2.91244 2.90845 2.10853 2.92255 2.08745 2.08734 2.91758 2.08960 2.09312 2.08392 2.08698 2.08526 2.09033 2.09078 2.08849 2.88763 2.10331 2.09785 2.08885 2.08516 2.08459 1.99651 2.20841 2.04028 2.01993 2.22068 2.04388 2.01618 1.95039 1.84071 1.83223 1.93302 1.94694 1.95577 1.82862 1.95922 1.89863 1.98526 1.87640 1.91140 2.00125 1.88767 1.87359 1.89237 1.91693 1.88910 2.09312 2.18313 2.00599 2.09487 2.16583 2.01945 1.94281 1.91542 1.91378 1.90600 1.90469 1.88001 1.92529 1.92175 1.94970 1.88813 1.89301 1.88435 1.93646 1.93908 1.94106 1.88270 1.88112 1.88091 2.15271 2.13761 1.99216 1.86672 1.90890 1.92129 1.94184 1.93557 1.88960 1.92614 1.92649 1.92958 1.89472 1.89922 1.88676 2.88547 -1.23507 0.88306 -2.98786 -0.88304 1.19103 2.80863 -0.37737 -0.14164 2.95554 -3.07110 0.03080 -0.11889 2.98301 -3.00014 0.22180 0.06266 -2.99858 -3.12598 0.05493 0.09333 -3.00895 1.21077 -0.93512 -3.05451 -0.89082 -3.03671 1.12709 -2.95928 1.17801 -0.94137 -3.12333 1.04621 -0.98855 -1.07659 3.09295 1.05819 1.11472 -0.99893 -3.03369 1.71365 -1.38091 -0.39929 2.78933 -2.58563 0.60300 -1.60279 1.45479 0.51261 -2.71299 2.69126 -0.53434 -0.80797 1.27472 -2.91488 1.26464 -2.93585 -0.84227 -2.91877 -0.83608 1.25751 -3.12139 1.04972 -1.01206 -1.01032 -3.12239 1.09901 1.05068 -1.06139 -3.12318 -1.04511 1.04925 -3.13878 1.07248 -3.11635 -1.02119 3.12343 -1.06541 1.02975 -3.13641 -1.04199 1.04473 1.06307 -3.12569 -1.03897 -1.04125 1.05317 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000024 0.008702 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.093506e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 8 16 10 11 15 10 15 26 11 15 27 8 9 10 11 13 18 12 19 20 14 21 22 23 24 25 28 29 30 17 31 32 33 34 35 1.4653 1.4759 1.2506 1.2574 1.2564 1.4199 1.4027 1.0252 1.4102 1.4104 1.0253 1.6016 1.5484 1.5451 1.5412 1.5391 1.1157 1.5466 1.1046 1.1046 1.5439 1.1058 1.1076 1.1028 1.1044 1.1035 1.1062 1.1064 1.1052 1.528 1.113 1.1101 1.1054 1.1034 1.1032 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 10 15 11 11 15 8 8 8 9 9 10 1 1 1 7 7 13 7 7 7 12 12 19 2 2 5 3 3 6 9 9 9 14 14 21 8 8 8 23 23 24 12 12 12 28 28 29 4 4 5 1 1 1 17 17 31 16 16 16 33 33 34 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 15 26 26 15 27 27 9 10 11 10 11 11 7 13 18 13 18 18 12 19 20 19 20 20 5 7 7 6 7 7 14 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 5 6 6 17 31 32 31 32 32 33 34 35 34 35 35 114.3752 126.5445 116.8956 115.7317 127.2377 117.1024 115.5171 111.728 105.4641 104.9877 110.7533 111.5508 112.072 104.7584 112.269 108.7901 113.7298 107.5177 109.5174 114.6558 108.1719 107.3529 108.4151 109.8351 108.2311 119.9257 125.0816 114.9437 120.0281 124.0979 115.7094 111.3069 109.7505 109.6522 109.2035 109.1343 107.7179 110.3209 110.1263 111.7018 108.1781 108.4625 107.9466 110.9532 111.1107 111.2104 107.8698 107.7781 107.7627 123.3432 122.4729 114.1423 106.9476 109.371 110.0687 111.2616 110.9038 108.2807 110.3576 110.3853 110.5643 108.5592 108.8107 108.0986 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 16 16 16 8 8 8 15 15 26 26 10 10 26 26 15 15 27 27 11 11 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 1 1 1 31 31 31 32 32 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 8 8 8 16 16 16 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 7 13 18 17 31 32 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 13 18 1 13 18 1 13 18 12 19 20 12 19 20 12 19 20 2 5 2 5 2 5 3 6 3 6 3 6 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 165.4873 -70.6248 50.7523 -171.2091 -50.6133 68.2311 160.874 -21.5446 -8.2051 169.3763 -175.9689 1.7333 -6.7793 170.9229 -171.7725 12.7021 3.6628 -171.8627 -179.1349 3.1403 5.3677 -172.357 69.4235 -53.5246 -174.954 -50.9757 -173.9239 64.6468 -169.5098 67.5421 -53.8873 -178.9884 59.9137 -56.6724 -61.7334 177.1688 60.5826 63.8371 -57.2608 -173.8469 98.2215 -79.217 -22.8154 159.7462 -148.0925 34.469 -91.9082 83.413 29.2748 -155.4039 154.1122 -30.5665 -46.2244 73.1179 -166.9448 72.5073 -168.1504 -48.213 -167.1839 -47.8416 72.0958 -178.8881 60.1037 -58.0326 -57.9239 -178.9321 62.9316 60.1513 -60.8568 -178.9931 -59.8973 60.107 -179.8521 61.4307 -178.5651 -58.5242 178.9439 -61.0519 58.989 -179.7563 -59.7526 59.8102 60.8609 -179.1354 -59.5727 -59.7306 60.2731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:14,17,13,12,16,9,8,10,11,15,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s9;s8;s12;s4s5s6;s1;s16;s8;s9;s9;s12;s12;s13;s13;s13;s5;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939404 0.000000 4.435093 4.695802 0.000000 5.583952 4.588710 4.588769 0.000000 3.758983 2.294030 4.034572 2.298987 0.000000 4.431309 4.034533 2.294103 2.299029 2.345685 0.000000 2.401092 2.424913 2.424911 4.115656 2.453578 2.453426 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6.081031 2.964744 2.655149 4.007638 0.000000 3.448748 3.956305 2.662656 6.216490 4.630583 4.139810 2.164395 2.815801 1.104619 3.489103 2.752402 2.166003 2.685954 2.757004 4.978784 4.745176 5.685290 3.789722 0.000000 2.622577 2.691212 3.956897 6.214438 4.143959 4.617453 2.153604 2.775998 1.104609 2.754124 3.484896 2.184386 3.311813 2.797038 4.973082 4.007709 4.535658 3.801246 1.789919 0.000000 4.524937 2.577474 4.021783 5.712912 3.865721 4.357491 2.861637 4.332391 2.184160 2.766240 3.540117 1.105764 5.160292 2.174761 4.596279 5.985797 6.447889 5.011772 3.084148 2.525260 0.000000 5.028220 3.862696 2.736825 5.675173 4.348739 3.810195 2.844931 4.332428 2.184286 3.471838 2.790546 1.107631 4.763744 2.175251 4.563577 6.479684 7.282998 4.970711 2.517076 3.097949 1.787467 0.000000 2.665558 4.834700 3.743126 6.647411 5.205189 4.800243 2.982428 2.182598 2.860841 4.274974 3.675153 4.333019 1.102753 4.903435 5.513947 3.348891 4.519254 3.092304 2.302943 2.886175 5.036526 4.716900 0.000000 2.867093 5.463347 4.178495 6.180333 5.186984 4.657924 3.573976 2.181381 4.140535 4.684328 3.957481 5.629978 1.104440 6.472174 5.255852 2.920158 4.377447 2.443386 3.767828 4.255888 6.202416 5.856796 1.787671 0.000000 3.443989 5.188581 2.531031 5.663043 4.801389 3.656497 2.813214 2.200595 3.252529 4.252753 2.692260 4.518051 1.103506 5.395611 4.645400 4.143354 5.561279 2.622244 2.671705 3.799614 5.254951 4.488161 1.790120 1.785660 0.000000 4.071838 2.517258 5.101391 2.544195 1.025160 3.276569 3.426937 3.965370 4.624098 2.093774 3.862044 4.972998 5.461900 6.418962 2.065729 4.859989 5.308043 3.608454 5.525018 4.810611 4.399573 5.137838 6.053417 5.987566 5.764741 0.000000 5.283230 5.052189 2.513490 2.531980 3.275238 1.025322 3.428105 4.010516 4.616630 3.847572 2.087409 4.952605 4.590263 6.379784 2.070400 6.180754 7.408521 3.556918 4.807304 5.513887 5.150436 4.349197 5.436982 5.165385 4.044977 4.099835 0.000000 5.206429 4.302287 5.232837 8.001877 6.024224 6.330815 4.272404 5.285645 2.812065 4.681891 5.149399 2.197463 5.574469 1.106164 6.795936 6.546236 6.843644 6.279028 3.119075 2.603683 2.535879 3.102521 4.948973 6.583625 5.774079 6.597111 7.090740 0.000000 5.654229 5.178234 4.326382 7.976926 6.347492 5.969524 4.264864 5.290320 2.816254 5.133347 4.668591 2.199652 5.214634 1.106423 6.776070 7.005865 7.640607 6.250607 2.564594 3.166776 3.103086 2.535786 4.628800 6.264311 5.090698 7.113069 6.533801 1.788542 0.000000 6.361248 4.983089 5.097270 7.966148 6.312540 6.275370 4.793381 6.117237 3.519346 5.181186 5.205943 2.199974 6.427713 1.105183 6.849379 7.797297 8.253277 6.976569 3.775426 3.810996 2.520522 2.523338 5.981966 7.513819 6.349312 6.909066 6.867355 1.786497 1.786530 0.000000 2.122943 4.512290 5.805573 5.463449 4.229557 5.056777 4.028443 2.665930 5.009565 4.066905 4.913862 6.387915 3.420282 7.461290 4.778039 1.112992 2.192503 2.361141 5.320866 4.739566 6.439966 6.850273 3.965045 3.092691 4.318189 4.543832 5.815651 7.328693 7.696681 8.428898 0.000000 2.129598 5.091173 5.900430 6.814305 5.356133 5.853768 4.277455 2.809983 4.769242 4.762217 5.287588 6.280446 2.847068 7.050240 5.929184 1.110101 2.185788 3.098716 4.805055 4.339419 6.552347 6.849263 2.962156 2.395464 3.911247 5.840607 6.606524 6.807489 7.099230 8.111498 1.801716 0.000000 3.388542 5.492867 7.879361 7.650951 6.051709 7.334409 5.782373 4.617262 6.296271 5.602994 7.009661 7.611702 5.201818 8.368442 6.944641 2.175288 1.105365 4.720062 6.666245 5.603391 7.549735 8.348075 5.265775 4.873124 6.270907 6.121370 8.191691 7.902227 8.673312 9.340648 2.543155 2.528998 0.000000 2.660791 4.542938 7.163046 7.666748 5.697960 6.974460 4.955805 4.083464 5.079221 4.865826 6.373158 6.311236 4.653344 6.863639 6.743178 2.174181 1.103428 4.586413 5.477512 4.207491 6.274557 7.175183 4.411826 4.655302 5.737463 5.882265 7.911295 6.283481 7.188052 7.828546 3.107238 2.531909 1.793265 0.000000 2.663851 3.900924 7.098486 6.516240 4.675793 6.338198 4.756888 3.996484 5.316147 4.206323 6.081959 6.430543 5.030094 7.294296 5.777229 2.176246 1.103156 4.137049 5.943357 4.627151 6.171251 7.189885 5.141782 5.052421 6.029550 4.619325 7.281427 6.851565 7.786211 8.167074 2.536904 3.102902 1.795871 1.786279 0.000000 0.4605613 0.4135248 0.3109610 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9591 NPrTT= 48616 LenC2= 8866 LenP2D= 29052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.17D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -838.805701961037 -838.425230066192 0.380471894845 -839.167677757095 -0.742447690904 -839.329381084611 -0.161703327516 -839.338867077534 -0.009485992924 -839.341674880885 -0.002807803351 -839.341898005585 -0.000223124700 -839.341933214003 -0.000035208418 -839.341937869353 -0.000004655350 -839.341869677263 0.000068192090 -839.341869817513 -0.000000140250 -839.341869981594 -0.000000164081 -839.341870233646 -0.000000252051 -839.341870276069 -0.000000042423 -839.341870277020 -0.000000000951 -839.341870277040 -0.000000000020 -839.341870277078 -0.000000000039 -839.341870277092 -0.000000000014 -839.341870277 18 8.366742253116e+02 -4.668682473929e+03 1.639025349025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56648688e-01 4.50396356e-01 -6.70316318e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000868718 -0.012839045 0.023278736 -0.011846713 -0.005062247 0.030258894 0.011088010 -0.019747854 -0.030364123 0.025014192 0.026622691 0.003185174 0.001123902 0.005934202 0.006481242 0.004378322 -0.000884130 -0.009383532 -0.002804794 -0.013913856 0.005181950 0.006021316 0.000843301 -0.021061690 0.002055984 -0.006708118 0.006715307 -0.000139435 -0.004210964 -0.023138632 -0.012337596 0.009778848 0.026832356 0.003550549 -0.009241224 0.002425502 -0.009211601 0.008589239 -0.024705566 0.001889761 -0.006142783 0.001097885 -0.010082100 -0.009192588 0.002297313 -0.026700431 0.007842302 0.003158576 0.001236516 -0.001338462 0.010567941 0.005929684 0.010949770 -0.001348681 0.001690460 0.002723402 -0.005933366 -0.002846161 0.006059095 0.002708785 -0.000336785 0.005298300 0.005926450 0.006675003 0.001467709 -0.005402590 0.000489523 -0.005423905 0.002948549 -0.004341875 0.005032319 -0.001065895 0.007831503 -0.005210196 0.000074667 0.002642304 0.005225481 0.005924426 0.006925889 0.002981843 -0.003870904 -0.006264107 -0.001054485 0.003471633 -0.001822472 -0.003574136 -0.006296057 0.003410609 -0.006160648 0.002999928 0.003666947 0.011041021 -0.004106224 0.000575527 -0.000840145 -0.010953423 -0.005069693 0.003893683 -0.002740047 -0.002218554 -0.005577198 -0.000834034 0.000695032 0.002838777 0.005669453 0.030364123 0.009932285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.363352900733 -839.363383128891 -0.000030228158 -839.363383231512 -0.000000102622 -839.363383338612 -0.000000107099 -839.363383375916 -0.000000037304 -839.363383383055 -0.000000007140 -839.363383383719 -0.000000000663 -839.363383383746 -0.000000000027 -839.363383383752 -0.000000000006 -839.363383384 9 8.354330292623e+02 -4.620394670714e+03 1.615747324468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779013 -18.776710 -18.774339 -18.773253 -14.074680 -14.070530 -10.072985 -10.044798 -10.039656 -9.984782 -9.960023 -9.954931 -9.900735 -9.898497 -9.892559 -9.888281 -9.878246 -1.014541 -0.988981 -0.984949 -0.946741 -0.900038 -0.862193 -0.771346 -0.708340 -0.687683 -0.671199 -0.638499 -0.612547 -0.611704 -0.585092 -0.551299 -0.536203 -0.525161 -0.511005 -0.471008 -0.460249 -0.449130 -0.429846 -0.424607 -0.408629 -0.406229 -0.399798 -0.393934 -0.388752 -0.374919 -0.368198 -0.362070 -0.354689 -0.353158 -0.343874 -0.336950 -0.329458 -0.324166 -0.318495 -0.298381 -0.288904 -0.284966 -0.275590 -0.269361 -0.267367 -0.264401 -0.248755 -0.226288 -0.219224 -0.101175 -0.062266 -0.013080 0.039111 0.051877 0.064578 0.073571 0.083329 0.086437 0.087664 0.098361 0.109130 0.118013 0.121919 0.128592 0.133792 0.137719 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13239 0.85934 0.94242 0.93170 1.02952 1.19598 1.18419 0.22659 0.37722 0.40054 1.13254 0.85910 0.97826 0.86255 1.05982 1.18912 1.12118 0.33498 0.38460 0.25738 1.13253 0.85912 0.97601 0.86358 1.20244 1.12860 1.04050 0.39311 0.33611 0.27508 1.13254 0.85916 0.97789 0.85030 1.09699 1.03778 1.23945 0.33892 0.26874 0.42191 1.15918 0.83104 0.82997 0.73076 1.06364 1.03762 1.02177 0.27161 0.20047 0.23392 1.15918 0.83104 0.83020 0.72853 1.06301 1.02665 1.03380 0.29939 0.16043 0.24634 1.17434 0.81377 0.72262 0.61097 0.84915 0.90872 0.84119 0.01043 0.03216 -0.03465 1.17451 0.81391 0.74120 0.57546 0.76324 0.92183 0.82843 -0.00836 0.14353 0.03513 1.17426 0.81415 0.72090 0.68121 0.91434 0.82103 0.93516 0.16300 0.04210 0.15423 1.17457 0.81393 0.78872 0.29250 0.75769 0.79836 0.90622 0.11624 0.08147 0.09794 1.17456 0.81391 0.78688 0.30079 0.84899 0.79610 0.82327 0.13961 0.06397 0.12053 1.17427 0.81425 0.72100 0.63248 0.88666 0.85783 0.91819 0.15637 0.05113 0.17634 1.17420 0.81429 0.72293 0.71075 0.93248 0.92311 0.87198 0.24058 0.20708 0.15337 1.17426 0.81436 0.72443 0.69311 0.91339 0.86903 0.91860 0.22230 0.14526 0.23095 1.17446 0.81443 0.79540 0.13610 0.82546 0.84530 0.83221 0.14213 0.09451 0.19937 1.17444 0.81422 0.74783 0.59855 0.82028 0.82603 0.92884 0.06284 0.11542 0.12208 1.17422 0.81435 0.72670 0.68400 0.89915 0.93070 0.88755 0.17695 0.22248 0.15830 0.51632 0.27671 0.51248 0.26927 0.50794 0.24778 0.51392 0.25595 0.51433 0.27189 0.50774 0.24576 0.51029 0.26949 0.50635 0.22943 0.48087 0.15659 0.48057 0.15533 0.51061 0.27383 0.51088 0.27759 0.51113 0.27025 0.51523 0.29865 0.51646 0.28301 0.50791 0.28811 0.50825 0.25972 0.50820 0.25892 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279898 -0.179524 -0.207090 -0.223670 -0.379979 -0.378560 0.071302 0.011118 -0.420384 0.172366 0.131377 -0.388525 -0.750763 -0.705679 0.140643 -0.210534 -0.674398 0.206969 0.218246 0.244282 0.230135 0.213780 0.246497 0.220214 0.264212 0.362542 0.364092 0.215559 0.211529 0.218617 0.186118 0.200521 0.203978 0.232025 0.232880 0.00000 -8.72481138e-01 4.65418191e-01 -6.47712792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2176 1.1830 -1.6463 3.0046 -100.5490 -106.8934 -106.2098 -8.2643 5.2292 -2.6735 4.0017 -2.3426 -1.6591 -8.2643 5.2292 -2.6735 7.3177 -12.9601 4.5766 -25.7647 2.1417 -9.0402 13.7240 27.3794 5.4833 -13.5917 -2238.9504 -2275.5770 -1018.7138 -17.9513 -24.0120 -33.1776 -23.8485 52.1174 3.8703 -814.2720 -546.1271 -503.6237 -51.1532 -3.1038 54.8708 0 -839.3633834 8.529E-9 5.061E-5 2.9751719,-1.7416826,-1.2334894,-6.1443304,3.8877834,-1.9877052 C01 [X(C11H18N2O4)] -0.8724811 0.4654182 -0.6477128 @ -0.000066549 0.000137207 -0.000135447 -0.000025926 0.000018857 -0.000007378 -0.000021538 0.000005978 -0.000052417 -0.000035111 -0.000016135 0.000000559 -0.000038956 0.000035983 0.000030083 -0.000002039 0.000014140 -0.000024753 -0.000077349 0.000178446 -0.000019017 0.000044527 -0.000061721 0.000089659 0.000015994 -0.000168663 0.000057812 0.000077396 -0.000043198 -0.000062255 0.000081234 0.000018359 0.000125370 -0.000044018 -0.000012785 -0.000026918 -0.000029826 0.000055094 -0.000100385 0.000025848 -0.000021465 0.000006984 0.000022934 -0.000035454 -0.000040742 0.000127650 -0.000162676 0.000090682 -0.000055584 0.000014053 0.000041603 -0.000015828 0.000015115 -0.000009713 -0.000000744 0.000017329 0.000004217 0.000027499 0.000013870 0.000001468 -0.000008585 -0.000013413 -0.000027635 -0.000026733 -0.000002103 0.000009188 0.000016953 -0.000004256 0.000002746 0.000029090 -0.000045625 0.000069787 -0.000024680 -0.000000772 0.000031730 0.000001130 -0.000018830 -0.000004852 -0.000022708 -0.000009683 0.000000393 0.000018324 0.000008607 -0.000012599 0.000005256 0.000028180 0.000019125 -0.000015662 0.000006147 -0.000006814 0.000002780 0.000007395 -0.000010727 -0.000009421 0.000040427 0.000003840 0.000004417 -0.000019575 0.000005864 0.000014584 0.000020065 -0.000011017 0.000005641 0.000001103 -0.000038445 224.12869999999987 AuxInfo=1/0/N:14,17,13,12,16,9,8,10,11,15,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s9;s8;s12;s4s5s6;s1;s16;s8;s9;s9;s12;s12;s13;s13;s13;s5;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000048481 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:14,17,13,12,16,9,8,10,11,15,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s9;s8;s12;s4s5s6;s1;s16;s8;s9;s9;s12;s12;s13;s13;s13;s5;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30163.inp" -scrdir="/scratch/" chk=000048481-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 000048481 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000455 0.000094 0.101983 0.029093 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.294895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.8509010223 206 480 206 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:14,17,13,12,16,9,8,10,11,15,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s9;s8;s12;s4s5s6;s1;s16;s8;s9;s9;s12;s12;s13;s13;s13;s5;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994633 0.000000 4.584902 4.750427 0.000000 5.400588 4.635032 4.647879 0.000000 3.533457 2.313361 4.088420 2.341720 0.000000 4.364529 4.046500 2.311769 2.338974 2.361216 0.000000 2.430620 2.484443 2.475677 4.207625 2.500760 2.499857 0.000000 1.465326 3.335087 3.265253 4.628983 3.147427 3.185397 1.601577 0.000000 3.022728 2.884880 2.909552 5.634420 3.808109 3.797824 1.548411 2.607440 0.000000 2.695401 1.250581 3.715794 3.664418 1.419866 2.829077 1.545111 2.504406 2.545675 0.000000 3.742426 3.694764 1.257403 3.660257 2.842596 1.410165 1.541154 2.493362 2.554577 2.559716 0.000000 4.413870 3.213816 3.333441 5.973427 4.257548 4.234401 2.605309 4.016929 1.546612 3.106998 3.141599 0.000000 2.495058 4.701124 3.277139 5.769992 4.585500 4.002819 2.630175 1.539101 3.074406 3.912544 3.075836 4.541564 0.000000 5.377528 4.387592 4.463044 7.516805 5.754282 5.719761 3.959689 5.156366 2.551689 4.519594 4.532991 1.543946 5.400116 0.000000 4.349666 3.611283 3.637922 1.256420 1.402724 1.410434 2.957160 3.528271 4.379491 2.521018 2.526856 4.789044 4.712965 6.330963 0.000000 1.475944 4.215828 5.732924 6.064801 4.483361 5.345564 3.794715 2.471995 4.460560 3.957219 4.918927 5.884417 3.103057 6.791154 5.203819 0.000000 2.414149 4.440331 6.984315 6.963424 5.178255 6.501787 4.787842 3.762338 5.245713 4.591540 6.096883 6.525113 4.494766 7.294481 6.150916 1.528033 0.000000 2.108377 3.733465 3.531885 3.886966 2.842810 2.814496 2.210348 1.115732 3.543073 2.740880 2.634012 4.806239 2.181998 6.081031 2.964743 2.655150 4.007638 0.000000 3.448749 3.956305 2.662656 6.216490 4.630583 4.139810 2.164394 2.815801 1.104619 3.489103 2.752402 2.166002 2.685955 2.757004 4.978784 4.745176 5.685290 3.789722 0.000000 2.622577 2.691212 3.956897 6.214439 4.143959 4.617453 2.153604 2.775999 1.104610 2.754124 3.484896 2.184386 3.311814 2.797038 4.973082 4.007710 4.535658 3.801247 1.789919 0.000000 4.524936 2.577474 4.021783 5.712913 3.865721 4.357491 2.861637 4.332390 2.184159 2.766240 3.540116 1.105764 5.160292 2.174761 4.596279 5.985797 6.447889 5.011772 3.084147 2.525259 0.000000 5.028220 3.862696 2.736825 5.675173 4.348739 3.810195 2.844930 4.332428 2.184285 3.471838 2.790545 1.107631 4.763744 2.175251 4.563577 6.479684 7.282997 4.970710 2.517075 3.097949 1.787467 0.000000 2.665559 4.834701 3.743126 6.647412 5.205189 4.800243 2.982429 2.182598 2.860842 4.274974 3.675153 4.333019 1.102753 4.903435 5.513947 3.348892 4.519255 3.092304 2.302943 2.886176 5.036526 4.716900 0.000000 2.867094 5.463347 4.178495 6.180335 5.186984 4.657924 3.573977 2.181382 4.140536 4.684328 3.957481 5.629978 1.104440 6.472174 5.255852 2.920159 4.377447 2.443386 3.767829 4.255889 6.202416 5.856796 1.787671 0.000000 3.443990 5.188582 2.531031 5.663044 4.801389 3.656497 2.813214 2.200595 3.252530 4.252754 2.692261 4.518052 1.103506 5.395612 4.645400 4.143355 5.561279 2.622244 2.671706 3.799615 5.254951 4.488161 1.790121 1.785660 0.000000 4.071838 2.517259 5.101391 2.544195 1.025160 3.276569 3.426937 3.965370 4.624098 2.093774 3.862044 4.972998 5.461899 6.418962 2.065729 4.859989 5.308043 3.608453 5.525018 4.810611 4.399573 5.137837 6.053418 5.987566 5.764741 0.000000 5.283229 5.052190 2.513490 2.531980 3.275238 1.025322 3.428105 4.010515 4.616630 3.847572 2.087410 4.952605 4.590263 6.379784 2.070399 6.180754 7.408520 3.556918 4.807304 5.513887 5.150436 4.349197 5.436982 5.165385 4.044977 4.099835 0.000000 5.206429 4.302286 5.232837 8.001877 6.024224 6.330814 4.272404 5.285645 2.812065 4.681890 5.149398 2.197463 5.574469 1.106164 6.795936 6.546236 6.843644 6.279027 3.119074 2.603682 2.535879 3.102521 4.948973 6.583625 5.774079 6.597110 7.090739 0.000000 5.654229 5.178233 4.326382 7.976927 6.347492 5.969524 4.264864 5.290319 2.816254 5.133347 4.668590 2.199652 5.214634 1.106422 6.776070 7.005866 7.640607 6.250607 2.564594 3.166776 3.103085 2.535786 4.628800 6.264311 5.090699 7.113069 6.533801 1.788542 0.000000 6.361248 4.983089 5.097270 7.966149 6.312540 6.275370 4.793380 6.117236 3.519346 5.181186 5.205942 2.199974 6.427713 1.105182 6.849379 7.797297 8.253276 6.976569 3.775426 3.810996 2.520523 2.523338 5.981965 7.513819 6.349312 6.909066 6.867355 1.786497 1.786530 0.000000 2.122943 4.512291 5.805573 5.463450 4.229557 5.056777 4.028444 2.665931 5.009566 4.066906 4.913862 6.387915 3.420282 7.461291 4.778040 1.112992 2.192503 2.361141 5.320866 4.739566 6.439966 6.850273 3.965046 3.092691 4.318189 4.543832 5.815650 7.328693 7.696682 8.428898 0.000000 2.129598 5.091174 5.900430 6.814306 5.356133 5.853768 4.277456 2.809984 4.769243 4.762217 5.287589 6.280446 2.847068 7.050241 5.929185 1.110101 2.185788 3.098716 4.805056 4.339420 6.552347 6.849263 2.962157 2.395464 3.911247 5.840608 6.606524 6.807490 7.099230 8.111499 1.801716 0.000000 3.388542 5.492867 7.879361 7.650952 6.051709 7.334409 5.782373 4.617262 6.296271 5.602994 7.009661 7.611702 5.201818 8.368442 6.944641 2.175287 1.105365 4.720063 6.666245 5.603391 7.549734 8.348075 5.265776 4.873124 6.270908 6.121370 8.191690 7.902227 8.673311 9.340647 2.543156 2.528998 0.000000 2.660791 4.542938 7.163045 7.666748 5.697959 6.974459 4.955805 4.083464 5.079221 4.865825 6.373157 6.311236 4.653343 6.863639 6.743177 2.174181 1.103428 4.586413 5.477511 4.207491 6.274556 7.175182 4.411826 4.655302 5.737463 5.882265 7.911294 6.283481 7.188051 7.828546 3.107238 2.531909 1.793265 0.000000 2.663850 3.900924 7.098485 6.516240 4.675792 6.338197 4.756887 3.996484 5.316147 4.206323 6.081958 6.430543 5.030093 7.294296 5.777229 2.176245 1.103156 4.137049 5.943356 4.627150 6.171250 7.189885 5.141782 5.052422 6.029550 4.619325 7.281427 6.851564 7.786210 8.167073 2.536904 3.102902 1.795871 1.786279 0.000000 C11H18N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:14,17,13,12,16,9,8,10,11,15,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:8.3,9.3,10.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCC3C3CCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s9;s8;s12;s4s5s6;s1;s16;s8;s9;s9;s12;s12;s13;s13;s13;s5;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605613 0.4135248 0.3109610 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= 9591 NPrTT= 48616 LenC2= 8866 LenP2D= 29052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.17D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -838.833671555257 -838.334437439383 0.499234115874 -839.046091826008 -0.711654386625 -839.355622956586 -0.309531130578 -839.359738371803 -0.004115415217 -839.362805844341 -0.003067472538 -839.363057558980 -0.000251714639 -839.363161906667 -0.000104347687 -839.363175734040 -0.000013827373 -839.363412008364 -0.000236274323 -839.363411970668 0.000000037696 -839.363412409091 -0.000000438423 -839.363412437957 -0.000000028866 -839.363412479094 -0.000000041136 -839.363412482292 -0.000000003198 -839.363412482370 -0.000000000078 -839.363412482386 -0.000000000016 -839.363412482387 -0.000000000001 -839.363412482 18 8.354328211870e+02 -4.620394242172e+03 1.615747107481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 2.50D+02 6.41D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 1.49D+02 1.82D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 5.37D-01 9.84D-02. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 4.52D-04 2.42D-03. 63 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 5.81D-08 2.14D-05. 6 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 3.14D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 6.07D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.041 -2.848 160.498 -10.042 -2.430 132.932 213.183 -9.511 298.671 -40.409 -3.241 251.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2595.800S 2017-05-13T01:40:43.000+02:00 -18.77901 -18.77673 -18.77433 -18.77325 -14.07470 -14.07055 -10.07301 -10.04480 -10.03966 -9.98478 -9.96001 -9.95492 -9.90074 -9.89850 -9.89255 -9.88828 -9.87825 -1.01455 -0.98898 -0.98495 -0.94674 -0.90005 -0.86220 -0.77134 -0.70834 -0.68768 -0.67120 -0.63850 -0.61255 -0.61171 -0.58509 -0.55130 -0.53620 -0.52516 -0.51101 -0.47101 -0.46025 -0.44913 -0.42985 -0.42461 -0.40864 -0.40623 -0.39980 -0.39393 -0.38876 -0.37492 -0.36820 -0.36207 -0.35469 -0.35316 -0.34387 -0.33695 -0.32946 -0.32417 -0.31849 -0.29838 -0.28890 -0.28497 -0.27559 -0.26937 -0.26737 -0.26441 -0.24875 -0.22629 -0.21922 -0.10118 -0.06227 -0.01310 0.03908 0.05188 0.06457 0.07357 0.08331 0.08642 0.08766 0.09836 0.10912 0.11800 0.12193 0.12858 0.13377 0.13771 0.14348 0.14657 0.15433 0.15842 0.16089 0.16595 0.16840 0.17817 0.18009 0.18348 0.18779 0.19257 0.19924 0.20653 0.20976 0.22928 0.23469 0.24396 0.24409 0.25730 0.26414 0.27393 0.27707 0.28317 0.28592 0.30014 0.30450 0.30540 0.30732 0.31872 0.33176 0.33827 0.34504 0.35274 0.35817 0.38129 0.38900 0.40268 0.41491 0.41879 0.42687 0.44029 0.44802 0.46488 0.47835 0.48183 0.48848 0.49401 0.51884 0.52632 0.54300 0.55086 0.57591 0.57680 0.59372 0.60046 0.65874 0.66748 0.68368 0.70622 0.71999 0.75034 0.76036 0.79084 0.79139 0.80563 0.82843 0.83568 0.85337 0.85999 0.87647 0.87964 0.88764 0.89859 0.91737 0.94588 0.96119 0.96257 0.99808 1.01288 1.02707 1.04212 1.05912 1.06375 1.07398 1.08310 1.08908 1.10034 1.11505 1.12331 1.13537 1.16678 1.17389 1.20902 1.21834 1.23011 1.26491 1.26813 1.31732 1.33357 1.42212 1.47546 1.49070 1.61425 1.71233 1.75277 1.81271 22.32218 22.39758 22.47564 22.50498 22.54770 22.58471 22.62009 22.62920 22.64243 22.67182 22.69534 31.43802 31.46662 41.50365 41.52565 41.55302 41.57146 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279870 -0.179504 -0.207104 -0.223606 -0.379899 -0.378721 0.071638 0.010920 -0.420639 0.172098 0.131537 -0.388581 -0.750944 -0.705674 0.140693 -0.210391 -0.674402 0.206989 0.218295 0.244320 0.230174 0.213804 0.246566 0.220251 0.264231 0.362573 0.364120 0.215564 0.211532 0.218617 0.186060 0.200477 0.203980 0.232027 0.232868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.279870 -0.179504 -0.207104 -0.223606 -0.017326 -0.014601 0.071638 0.217909 0.041977 0.172098 0.131537 0.055397 -0.019896 -0.059961 0.140693 0.176146 -0.005527 0.00000 9.65300095e-01 -2.39428349e-03 6.82563169e-01 1.41040978e+02 -2.84774560e+00 1.60498096e+02 -1.00421752e+01 -2.42980078e+00 1.32931960e+02 -4.1111 -0.0003 0.0000 0.0005 7.2257 11.5352 30.6851 44.6405 52.7419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4132 44.5572 52.7368 63.3148 73.4827 99.5437 116.2654 131.2014 149.2293 157.5370 191.4964 199.1120 218.7378 236.0308 240.8626 270.7322 281.0366 296.5509 307.6306 358.5361 366.2382 380.3460 459.8279 488.0153 503.2459 541.6239 610.5821 623.0646 643.4895 674.9789 695.1312 737.2102 742.5763 755.2451 775.7281 802.8076 816.5729 842.3758 891.2261 922.4608 940.1070 964.6086 991.1157 1017.9844 1041.9667 1063.4877 1076.8572 1099.9000 1112.2729 1125.8574 1134.6038 1144.2375 1152.3885 1183.0262 1249.9718 1264.5817 1291.5492 1302.9921 1317.2031 1317.2715 1326.3423 1359.1572 1361.9001 1372.7657 1374.2546 1375.0222 1391.0793 1395.1645 1397.8341 1451.9217 1458.4208 1469.2423 1474.4525 1478.0385 1479.1922 1481.7917 1485.2760 1491.9651 1621.8450 1663.1281 1672.8821 2912.9984 2929.9206 2975.0206 2988.3944 2988.7924 2996.1841 2998.2735 3020.4330 3039.4332 3071.3659 3075.5650 3087.9552 3090.5453 3094.1295 3105.2570 3106.1406 3520.8643 3523.1349 3.3938 2.7077 3.3130 2.4206 2.7294 2.8742 2.7093 4.0843 6.9268 9.7026 3.3394 4.9641 1.1045 1.1956 1.2416 4.2799 2.5788 3.2316 2.9735 10.8129 9.8392 3.7062 3.9484 8.3426 4.4039 4.2612 6.1200 3.9145 2.5843 2.2709 5.3678 1.2972 1.6563 4.2586 1.7324 2.6776 1.0959 1.5075 2.4059 2.2670 2.8060 1.9759 3.4783 2.1336 2.8054 2.5374 3.7971 2.0263 2.2582 2.4399 1.5512 2.9969 3.0858 3.8264 1.1552 1.2991 2.2522 1.7486 1.1648 1.1745 1.3145 5.2146 1.5838 1.8517 1.4485 1.4103 1.2089 1.2370 1.2413 1.0787 1.0405 1.0491 1.0586 1.0532 1.0421 1.0484 1.0732 1.0760 7.3622 9.0919 5.5488 1.0829 1.0577 1.0354 1.0983 1.0600 1.0361 1.0411 1.0593 1.0991 1.1012 1.0990 1.1013 1.1017 1.0991 1.1011 1.1000 1.0761 1.0779 0.0018 0.0032 0.0054 0.0057 0.0087 0.0168 0.0216 0.0414 0.0909 0.1419 0.0721 0.1160 0.0311 0.0392 0.0424 0.1848 0.1200 0.1674 0.1658 0.8190 0.7776 0.3159 0.4919 1.1706 0.6571 0.7365 1.3443 0.8954 0.6305 0.6096 1.5282 0.4154 0.5381 1.4312 0.6142 1.0168 0.4305 0.6303 1.1259 1.1366 1.4611 1.0832 2.0131 1.3027 1.7945 1.6908 2.5943 1.4443 1.6460 1.8221 1.1765 2.3118 2.4144 3.1552 1.0634 1.2240 2.2135 1.7491 1.1907 1.2008 1.3625 5.6756 1.7307 2.0559 1.6117 1.5711 1.3783 1.4186 1.4290 1.3398 1.3039 1.3343 1.3559 1.3556 1.3434 1.3563 1.3949 1.4112 11.4097 14.8169 9.1491 5.4142 5.3498 5.3994 5.7788 5.5788 5.4803 5.5144 5.6937 5.9825 6.1205 6.1250 6.1875 6.1999 6.1996 6.2557 6.2529 7.8594 7.8829 0.1499 1.8666 1.2895 0.0730 0.3178 1.8909 0.6026 0.7354 2.0104 9.3509 0.1364 1.8816 0.0213 0.6007 0.4572 3.8774 2.7227 1.4949 0.9563 23.1848 2.0851 10.2103 23.0494 10.3267 11.8360 9.2037 3.5684 6.5435 4.1079 35.5074 1.0615 0.7287 14.8961 2.6387 196.7359 8.9820 3.8860 0.1727 1.1625 23.0257 39.9936 5.0737 9.4782 24.2633 35.1506 3.9292 106.7249 40.4469 16.5769 7.2398 33.6026 29.9625 46.3207 22.1882 0.6655 10.7266 146.5642 140.4974 15.7573 19.9203 11.9091 199.7622 29.5037 0.5330 8.2710 9.8091 10.4644 17.7498 34.4841 18.0639 9.9881 11.4878 0.8485 5.0000 12.4528 16.3556 12.0719 7.4321 270.6164 120.4363 594.1997 38.7911 63.7097 39.2360 30.9226 19.5447 21.5397 26.8585 18.3219 0.4093 28.0624 47.6017 19.9663 26.2059 32.8527 28.9177 15.2740 81.5991 43.3708 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 0.01 0.01 0.07 -0.01 0.01 -0.03 0.00 -0.12 0.02 0.03 -0.06 0.05 0.01 -0.04 0.00 0.02 0.01 0.04 -0.01 0.02 0.06 -0.02 0.05 0.03 -0.01 -0.02 0.05 0.00 0.00 0.00 0.01 0.06 0.00 -0.01 0.01 0.16 0.03 0.12 -0.01 -0.04 -0.08 0.02 0.02 0.02 -0.08 -0.04 0.00 -0.32 0.03 0.05 0.06 -0.10 0.07 0.02 -0.02 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