Gaussian 09 GINC-KIMIK2073 CBGUSER 000183994 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:18,22,16,24,9,15,14,21,12,19,10,20,8,23,7,11,5,17,6,13,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:48OO1N2N2C3C3C3CCC3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s7;s5;;s7;s4s11;s10s12;s11;s8;s13;s9;s11;s17;s19s20;s15;s2s17;s23;s8;s9;s9;s10;s12;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5524.inp" -scrdir="/scratch/" chk=000183994.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183994 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 24 24 24 8 45 23 4 6 13 6 8 10 7 9 12 16 25 18 26 27 14 28 13 15 19 14 29 17 30 22 31 32 33 34 35 20 23 36 37 38 21 39 21 40 41 42 43 44 24 46 47 48 1.4488 0.9764 1.21 1.2453 1.4513 1.452 1.4126 1.5159 1.3989 1.4112 1.505 1.4029 1.5235 1.117 1.5285 1.1098 1.11 1.3964 1.0949 1.4117 1.5036 1.4037 1.3953 1.0892 1.4088 1.0891 1.5281 1.1114 1.1102 1.096 1.0988 1.1003 1.3973 1.5054 1.0969 1.0947 1.0988 1.3958 1.0907 1.3972 1.0902 1.0894 1.0968 1.0956 1.0981 1.4966 1.098 1.1041 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 4 3 6 6 8 3 3 5 6 6 9 1 1 1 5 5 16 7 7 7 18 18 26 5 5 14 13 13 15 7 7 14 4 4 11 10 10 12 11 11 11 22 22 31 8 8 8 33 33 34 13 13 20 9 9 9 36 36 37 11 11 21 17 17 21 19 19 20 15 15 15 42 42 43 2 2 17 23 23 23 46 46 47 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 45 6 13 8 10 10 5 7 7 9 12 12 5 16 25 16 25 25 18 26 27 26 27 27 14 28 28 15 19 19 14 29 29 11 17 17 12 30 30 22 31 32 31 32 32 33 34 35 34 35 35 20 23 23 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 42 43 44 43 44 44 17 24 24 46 47 48 47 48 48 110.0166 118.4399 118.3433 121.0052 119.1774 119.8169 119.5481 119.349 120.6549 122.0166 118.7594 119.2204 105.7168 110.2267 105.6408 112.8021 110.5293 111.5226 110.8721 110.6638 110.257 110.2634 109.769 104.8536 120.4904 118.8402 120.6656 122.2385 118.5684 119.1774 120.7822 119.4853 119.7324 123.1822 116.301 120.2216 120.1301 119.8511 120.0187 110.8525 110.7856 110.3464 110.3673 109.7911 104.5224 111.4932 112.068 111.283 106.8438 108.6065 106.2854 120.1528 121.2747 118.5719 111.3377 111.403 111.2943 107.7527 106.8435 108.003 121.1201 119.3515 119.5277 119.8557 119.9894 120.1541 120.0648 120.0107 119.9244 111.4659 111.2494 111.5068 107.595 106.999 107.8089 122.0503 123.1344 114.8145 112.0594 110.8988 111.8658 106.3735 107.9353 107.4322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 45 45 45 6 4 4 3 3 8 8 10 10 6 6 6 10 10 10 6 6 8 8 3 3 5 5 6 6 6 12 12 12 6 6 9 9 1 1 1 5 5 5 25 25 25 7 7 7 26 26 26 27 27 27 5 5 28 28 15 15 19 19 13 13 13 19 19 19 13 13 15 15 7 7 29 29 4 4 11 11 11 11 11 31 31 31 32 32 32 13 13 23 23 13 13 20 20 11 11 39 39 17 17 40 40 2 2 2 17 17 17 1 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 8 8 8 4 6 6 13 13 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 13 13 13 13 15 15 15 15 15 15 19 19 19 19 14 14 14 14 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 5 16 25 13 5 7 11 17 3 7 3 7 1 16 25 1 16 25 14 28 14 28 9 12 9 12 18 26 27 18 26 27 14 29 14 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 30 12 30 4 17 4 17 22 31 32 22 31 32 21 39 21 39 10 30 10 30 20 23 20 23 42 43 44 42 43 44 42 43 44 21 40 21 40 2 24 2 24 20 41 20 41 19 41 19 41 46 47 48 46 47 48 -164.4242 -42.2331 78.3756 -176.8592 85.4621 -102.1663 -72.6618 113.5789 -8.9046 178.8256 171.3565 -0.9133 -164.2476 75.2273 -50.3912 15.4896 -105.0354 129.3461 0.5652 179.8608 -179.1769 0.1187 7.7579 -171.5506 -179.957 0.7344 -85.3595 37.3209 152.8664 93.9459 -143.3736 -27.8281 -0.2088 179.648 -179.5371 0.3198 -41.3554 -161.0698 80.0709 76.553 -43.1614 -162.0207 -158.3668 81.9189 -36.9404 -61.5891 178.0989 57.498 175.4986 55.1866 -65.4144 60.4704 -59.8417 179.5574 -0.0485 179.8567 -179.3312 0.574 4.6607 178.1851 -173.8849 -0.3605 -83.571 39.3133 154.5795 94.966 -142.1496 -26.8835 -0.7321 179.5745 -179.3231 0.9834 -0.1326 179.9624 -179.9891 0.1059 175.2693 -4.4365 1.3132 -178.3926 -60.9817 178.9241 58.5301 175.8922 55.798 -64.596 61.1923 -58.9019 -179.2959 -1.1736 178.505 178.5401 -1.7813 -99.5801 80.7478 80.7096 -98.9626 0.8777 -179.0697 -179.4295 0.6232 0.0876 -179.965 -179.5905 0.3569 -124.2141 117.0798 -2.8386 55.454 -63.2521 176.8296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16466 LenP2D= 51398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.60D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00297 0.00387 0.00393 0.00436 0.00561 0.00755 0.00843 0.00986 0.01064 0.01450 0.01506 0.01558 0.01619 0.01805 0.02052 0.02064 0.02091 0.02103 0.02120 0.02129 0.02131 0.02137 0.02147 0.02179 0.02307 0.02739 0.03717 0.04009 0.04398 0.04767 0.05470 0.05510 0.05549 0.05557 0.05578 0.05594 0.05660 0.05693 0.05797 0.05967 0.07050 0.07502 0.08057 0.08733 0.09172 0.09302 0.12581 0.12763 0.14324 0.15171 0.15589 0.15908 0.15952 0.15986 0.15996 0.15998 0.16000 0.16000 0.16002 0.16007 0.16011 0.16018 0.16030 0.16058 0.16093 0.16165 0.16226 0.16303 0.18279 0.19548 0.21412 0.21831 0.22001 0.22117 0.22292 0.23481 0.23635 0.23837 0.24526 0.24900 0.24927 0.25094 0.25337 0.26452 0.28166 0.29614 0.29855 0.30172 0.31721 0.31780 0.31917 0.32151 0.32454 0.32568 0.32582 0.32688 0.32848 0.33366 0.33402 0.33657 0.33739 0.33796 0.33869 0.33973 0.33989 0.34043 0.34122 0.34156 0.34174 0.34302 0.34453 0.34739 0.34774 0.34875 0.34895 0.34910 0.35924 0.37669 0.38757 0.39352 0.39793 0.42158 0.42752 0.43333 0.44007 0.45350 0.45440 0.45578 0.45956 0.46255 0.47919 0.51657 0.52065 0.69099 0.79511 0.93896 1.43844 RFO step: Lambda=-2.30579143D-07. 1 2 3 0.00186737 0.00000149 0.00000000 0.00000090 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.80162 1.87050 2.38493 2.47326 2.70891 2.71201 2.73479 2.88797 2.66923 2.72553 2.87702 2.66928 2.92563 2.07887 2.93571 2.07834 2.09160 2.66696 2.06400 2.71721 2.87090 2.68132 2.66263 2.07191 2.70833 2.07092 2.93551 2.08179 2.09149 2.08709 2.08279 2.08993 2.66088 2.86903 2.08861 2.08932 2.08763 2.66615 2.07296 2.66949 2.06906 2.06982 2.08859 2.08888 2.08702 2.88022 2.09406 2.08448 2.08186 1.87597 2.04527 2.07713 2.16503 2.06897 2.04799 2.22638 1.96649 2.09031 2.13512 2.08230 2.06528 1.87365 1.91497 1.90877 1.94744 1.91384 1.90474 1.94851 1.92869 1.90090 1.90476 1.89863 1.88088 2.12038 2.05075 2.11202 2.17516 2.05068 2.05718 2.10973 2.07534 2.09811 2.25924 1.92982 2.08955 2.09365 2.09110 2.09842 1.94319 1.92899 1.90179 1.89341 1.90183 1.89382 1.91396 1.94469 1.92349 1.90229 1.90850 1.87013 2.11376 2.09677 2.07262 1.93860 1.93262 1.93314 1.88763 1.88053 1.88946 2.13786 2.06116 2.08410 2.08370 2.09085 2.10859 2.09018 2.09605 2.09695 1.93690 1.93085 1.92878 1.88811 1.88717 1.89054 2.11464 2.12949 2.03352 1.90180 1.93836 1.92845 1.86850 1.90098 1.92430 -3.07394 -0.95472 1.13397 -3.09822 0.10832 -3.03018 0.19822 -3.04828 0.10496 -3.03992 -3.09062 0.04768 -2.89654 1.28792 -0.82454 0.29844 -1.80028 2.37045 -0.01950 3.11367 3.07174 -0.07828 -0.07989 3.09589 3.06453 -0.04288 -1.54143 0.58195 2.64489 1.56629 -2.59351 -0.53057 0.00930 -3.12683 -3.09948 0.04757 -0.98039 -3.08805 1.12145 1.09390 -1.01376 -3.08745 -3.07154 1.10398 -0.96971 -1.02356 -3.12126 1.06554 3.12247 1.02477 -1.07161 1.07463 -1.02307 -3.11945 -0.01399 3.13341 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0.00021 -0.00002 0.00005 -0.00001 -0.00006 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00005 -0.00016 -0.00001 0.00020 -0.00018 0.00016 0.00000 0.00003 0.00006 -0.00002 0.00010 -0.00012 -0.00006 0.00004 0.00004 -0.00009 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00004 -0.00006 0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00013 -0.00009 0.00008 -0.00003 0.00009 -0.00018 -0.00016 0.00003 0.00009 -0.00016 0.00004 0.00017 -0.00009 0.00006 0.00003 -0.00005 0.00003 -0.00005 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00007 -0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00013 0.00002 -0.00001 0.00009 0.00000 -0.00011 -0.00010 0.00008 -0.00031 0.00039 -0.00002 0.00018 -0.00031 0.00005 -0.00079 -0.00112 -0.00101 0.00053 -0.00040 0.00019 -0.00149 -0.00122 0.00037 -0.00025 0.00016 -0.00046 0.00008 0.00031 0.00032 0.00029 0.00052 0.00053 0.00032 0.00011 0.00012 -0.00008 0.00000 -0.00029 0.00053 0.00024 -0.00034 -0.00015 -0.00020 -0.00006 0.00013 0.00008 0.00013 -0.00003 -0.00015 -0.00031 0.00114 0.00143 0.00114 0.00082 0.00111 0.00082 0.00090 0.00120 0.00091 -0.00018 -0.00019 -0.00021 -0.00034 -0.00035 -0.00037 -0.00026 -0.00027 -0.00029 0.00005 -0.00001 0.00026 0.00019 -0.00063 -0.00092 -0.00037 -0.00066 0.00189 0.00188 0.00165 0.00163 0.00162 0.00139 0.00010 0.00018 0.00034 0.00042 -0.00028 -0.00021 -0.00011 -0.00005 0.00061 0.00055 0.00084 0.00078 0.00051 0.00059 0.00066 0.00057 0.00064 0.00072 0.00075 0.00083 0.00090 -0.00043 -0.00008 -0.00037 -0.00003 -0.00354 -0.00222 -0.00359 -0.00228 0.00030 0.00023 0.00023 0.00015 -0.00014 -0.00006 -0.00049 -0.00041 0.00409 0.00382 0.00350 0.00276 0.00250 0.00217 2.80165 1.87053 2.38492 2.47326 2.70905 2.71196 2.73491 2.88773 2.66922 2.72559 2.87708 2.66934 2.92583 2.07881 2.93576 2.07837 2.09158 2.66699 2.06401 2.71735 2.87086 2.68139 2.66265 2.07192 2.70839 2.07094 2.93554 2.08175 2.09151 2.08713 2.08283 2.08990 2.66090 2.86907 2.08861 2.08935 2.08763 2.66618 2.07297 2.66950 2.06907 2.06984 2.08859 2.08891 2.08702 2.88033 2.09412 2.08441 2.08190 1.87594 2.04548 2.07711 2.16508 2.06896 2.04794 2.22640 1.96650 2.09028 2.13515 2.08232 2.06524 1.87349 1.91496 1.90897 1.94726 1.91401 1.90474 1.94854 1.92874 1.90088 1.90486 1.89851 1.88083 2.12042 2.05080 2.11194 2.17517 2.05064 2.05720 2.10973 2.07531 2.09814 2.25917 1.92987 2.08959 2.09365 2.09108 2.09845 1.94332 1.92889 1.90187 1.89338 1.90192 1.89364 1.91380 1.94473 1.92357 1.90213 1.90854 1.87029 2.11367 2.09683 2.07266 1.93855 1.93265 1.93309 1.88765 1.88056 1.88949 2.13785 2.06118 2.08410 2.08378 2.09080 2.10857 2.09018 2.09608 2.09692 1.93693 1.93071 1.92880 1.88811 1.88726 1.89054 2.11453 2.12939 2.03360 1.90149 1.93875 1.92843 1.86868 1.90067 1.92436 -3.07474 -0.95584 1.13296 -3.09768 0.10792 -3.02999 0.19673 -3.04949 0.10533 -3.04017 -3.09046 0.04722 -2.89646 1.28822 -0.82422 0.29873 -1.79977 2.37098 -0.01918 3.11379 3.07186 -0.07836 -0.07990 3.09560 3.06506 -0.04264 -1.54178 0.58179 2.64469 1.56623 -2.59338 -0.53049 0.00943 -3.12687 -3.09963 0.04726 -0.97925 -3.08662 1.12259 1.09472 -1.01266 -3.08663 -3.07064 1.10518 -0.96880 -1.02374 -3.12144 1.06534 3.12213 1.02443 -1.07198 1.07436 -1.02334 -3.11974 -0.01394 3.13339 3.13658 0.00073 -0.16766 3.08677 2.99445 -0.03430 -1.46806 0.63752 2.71679 1.65294 -2.52466 -0.44539 0.00948 -3.12096 -3.11302 0.03973 0.01899 -3.12836 -3.12797 0.00786 -3.00709 0.14271 0.04149 -3.09190 -1.01375 -3.10967 1.07985 -3.14007 1.04719 -1.04647 1.08456 -1.01136 -3.10502 -0.02212 3.11054 3.11138 -0.03915 -1.97817 1.27543 1.17143 -1.85815 0.00957 -3.12677 3.13987 0.00353 -0.00336 3.13297 -3.13593 0.00041 -1.88182 2.34703 0.20554 1.14673 -0.90761 -3.04909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000025 0.008593 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.779546e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 24 24 24 8 45 23 4 6 13 6 8 10 7 9 12 16 25 18 26 27 14 28 13 15 19 14 29 17 30 22 31 32 33 34 35 20 23 36 37 38 21 39 21 40 41 42 43 44 24 46 47 48 1.4826 0.9898 1.2621 1.3088 1.4335 1.4351 1.4472 1.5282 1.4125 1.4423 1.5225 1.4125 1.5482 1.1001 1.5535 1.0998 1.1068 1.4113 1.0922 1.4379 1.5192 1.4189 1.409 1.0964 1.4332 1.0959 1.5534 1.1016 1.1068 1.1044 1.1022 1.1059 1.4081 1.5182 1.1052 1.1056 1.1047 1.4109 1.097 1.4126 1.0949 1.0953 1.1052 1.1054 1.1044 1.5241 1.1081 1.1031 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 4 3 6 6 8 3 3 5 6 6 9 1 1 1 5 5 16 7 7 7 18 18 26 5 5 14 13 13 15 7 7 14 4 4 11 10 10 12 11 11 11 22 22 31 8 8 8 33 33 34 13 13 20 9 9 9 36 36 37 11 11 21 17 17 21 19 19 20 15 15 15 42 42 43 2 2 17 23 23 23 46 46 47 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 45 6 13 8 10 10 5 7 7 9 12 12 5 16 25 16 25 25 18 26 27 26 27 27 14 28 28 15 19 19 14 29 29 11 17 17 12 30 30 22 31 32 31 32 32 33 34 35 34 35 35 20 23 23 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 42 43 44 43 44 44 17 24 24 46 47 48 47 48 48 107.4853 117.1852 119.0109 124.0469 118.5432 117.3414 127.5623 112.6714 119.7661 122.3332 119.3068 118.3319 107.3524 109.72 109.3647 111.58 109.6551 109.1335 111.6416 110.5055 108.9134 109.1345 108.7836 107.7666 121.4886 117.4996 121.0101 124.6277 117.4951 117.8675 120.8784 118.9082 120.2126 129.4448 110.5704 119.7223 119.9575 119.811 120.2306 111.3365 110.5229 108.9648 108.4846 108.9669 108.5079 109.6618 111.4228 110.2076 108.9933 109.3491 107.1505 121.1095 120.1361 118.7527 111.0736 110.7311 110.7606 108.1534 107.7467 108.2579 122.4906 118.096 119.4104 119.3874 119.797 120.8134 119.7583 120.0947 120.1463 110.9762 110.6294 110.511 108.1809 108.1267 108.3201 121.1602 122.0106 116.5119 108.965 111.0598 110.4921 107.057 108.9179 110.2545 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 45 45 45 6 4 4 3 3 8 8 10 10 6 6 6 10 10 10 6 6 8 8 3 3 5 5 6 6 6 12 12 12 6 6 9 9 1 1 1 5 5 5 25 25 25 7 7 7 26 26 26 27 27 27 5 5 28 28 15 15 19 19 13 13 13 19 19 19 13 13 15 15 7 7 29 29 4 4 11 11 11 11 11 31 31 31 32 32 32 13 13 23 23 13 13 20 20 11 11 39 39 17 17 40 40 2 2 2 17 17 1 1 1 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 8 8 8 4 6 6 13 13 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 13 13 13 13 15 15 15 15 15 15 19 19 19 19 14 14 14 14 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 5 16 25 13 5 7 11 17 3 7 3 7 1 16 25 1 16 25 14 28 14 28 9 12 9 12 18 26 27 18 26 27 14 29 14 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 30 12 30 4 17 4 17 22 31 32 22 31 32 21 39 21 39 10 30 10 30 20 23 20 23 42 43 44 42 43 44 42 43 44 21 40 21 40 2 24 2 24 20 41 20 41 19 41 19 41 46 47 48 46 47 -176.1241 -54.7014 64.9717 -177.5147 6.206 -173.6165 11.3572 -174.6533 6.0138 -174.1748 -177.0796 2.7318 -165.9596 73.7921 -47.2424 17.0996 -103.1487 135.8168 -1.117 178.4003 175.9977 -4.485 -4.5775 177.3812 175.5845 -2.4568 -88.3177 33.3431 151.5411 89.7419 -148.5973 -30.3993 0.5327 -179.1544 -177.5871 2.7257 -56.172 -176.9322 64.2542 62.6758 -58.0844 -176.898 -175.9864 63.2535 -55.5602 -58.6457 -178.8348 61.0512 178.9044 58.7153 -61.3987 61.5717 -58.6174 -178.7314 -0.8013 179.531 179.6983 0.0306 -9.5701 176.9116 171.5908 -1.9275 -84.222 36.4199 155.5661 94.6131 -144.745 -25.5987 0.537 -178.8283 -178.3824 2.2523 1.104 -179.2298 -179.213 0.4533 -172.3284 8.145 2.3289 -177.1976 -58.1129 -178.2049 61.8329 -179.9453 59.9628 -59.9994 62.0976 -57.9943 -177.9565 -1.2425 178.2255 178.2904 -2.2415 -113.1384 73.204 67.3239 -106.3337 0.5312 -179.1635 179.8884 0.1937 -0.1849 179.5097 -179.6474 0.0471 -108.0547 134.2556 11.5762 65.5445 -52.1452 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:18,22,16,24,9,15,14,21,12,19,10,20,8,23,7,11,5,17,6,13,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:48OO1N2N2C3C3C3CCC3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s7;s5;;s7;s4s11;s10s12;s11;s8;s13;s9;s11;s17;s19s20;s15;s2s17;s23;s8;s9;s9;s10;s12;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.058891 0.000000 4.311007 3.970348 0.000000 4.613460 3.523239 1.245274 0.000000 2.363683 4.486314 2.474626 3.163731 0.000000 3.689202 4.737402 1.451288 2.319117 1.412618 0.000000 4.793574 6.119378 2.470919 3.281103 2.453547 1.411223 0.000000 1.448816 3.262868 2.916228 3.294777 1.515931 2.549452 3.847337 0.000000 6.183217 6.846414 2.925498 3.551569 3.845454 2.551170 1.504972 5.100219 0.000000 2.633687 5.729744 3.746025 4.468120 1.398891 2.424694 2.814210 2.522660 4.318822 0.000000 6.942284 4.616925 3.123094 2.518824 5.525911 4.492891 5.108239 5.558385 4.685437 6.832726 0.000000 4.905472 7.065261 3.743919 4.550876 2.806547 2.421758 1.402932 4.322344 2.508900 2.419232 6.506037 0.000000 5.630465 3.346716 2.318545 1.451950 4.460156 3.662341 4.579726 4.293859 4.576496 5.819625 1.411651 5.911602 0.000000 4.017474 6.904174 4.239864 5.030379 2.426726 2.796262 2.432829 3.811679 3.800408 1.396369 7.250767 1.395291 6.432428 0.000000 7.490560 5.841906 3.260351 3.010638 5.679779 4.408368 4.603385 6.090577 3.785242 6.832926 1.503622 5.982818 2.553078 6.961886 0.000000 2.438485 3.123156 3.217151 3.794536 2.531604 3.256188 4.543659 1.523457 5.648060 3.490057 5.573095 5.120730 4.432375 4.696073 6.182191 0.000000 5.580696 2.379851 3.319384 2.430104 5.000231 4.550453 5.670289 4.399736 5.876260 6.381388 2.445274 6.912877 1.408764 7.216408 3.838897 4.439378 0.000000 6.897277 7.322489 3.397996 4.252500 4.566146 3.319969 2.498060 5.721737 1.528476 5.065413 4.847401 3.355076 4.991608 4.572089 3.790625 5.886549 6.319613 0.000000 7.983644 5.054125 4.433830 3.775730 6.786985 5.841460 6.507053 6.630523 6.049673 8.131460 1.403724 7.904703 2.420414 8.620467 2.507846 6.496818 2.792071 6.098106 0.000000 6.843122 3.174916 4.573214 3.724677 6.368497 5.884558 6.951774 5.702371 7.004001 7.756850 2.821352 8.237519 2.432007 8.588965 4.324354 5.558841 1.397311 7.308966 2.419608 0.000000 7.945075 4.475039 5.022189 4.247047 7.146851 6.428154 7.307562 6.694513 7.075594 8.535502 2.438056 8.670704 2.800601 9.212413 3.802360 6.492404 2.418337 7.212471 1.395833 1.397178 0.000000 7.982053 6.603289 3.959505 3.480968 6.127778 4.822748 4.774216 6.686242 3.784724 7.158941 2.496362 6.058685 3.305532 7.130985 1.528118 7.085256 4.536837 4.198697 3.362699 5.062241 4.578813 0.000000 4.511555 1.210028 3.621464 2.835432 4.527377 4.506414 5.793591 3.586281 6.348901 5.828226 3.833510 6.845481 2.540236 6.862993 5.092691 3.793735 1.505402 6.956973 4.296969 2.496151 3.785654 5.672019 0.000000 4.620914 2.384075 4.257066 3.284078 4.799648 4.854108 6.025477 3.983605 6.616817 5.944302 4.572915 6.957833 3.313090 6.926278 5.703142 4.665156 2.529274 7.503027 5.095912 3.423546 4.637438 5.904192 1.496626 0.000000 2.054094 2.531979 2.825920 2.756506 2.175611 2.808928 4.155596 1.116975 5.235664 3.309654 5.008245 4.827409 3.645880 4.495170 5.715259 2.194795 3.577430 5.994082 6.006057 4.891766 5.963532 6.209888 2.629582 2.871362 0.000000 6.335293 6.420488 2.676394 2.937398 4.119250 2.743853 2.162274 5.165339 1.109813 4.838472 3.824143 3.358911 3.815155 4.538577 2.927368 5.752207 5.152595 2.177825 5.171174 6.212094 6.217812 2.737010 5.765118 5.975472 5.065814 0.000000 6.881485 7.810487 3.965456 4.469662 4.581648 3.419076 2.157250 5.931891 1.109974 4.804443 5.565211 2.637171 5.514407 4.014293 4.554967 6.610113 6.812948 2.171621 6.902152 7.934143 7.970654 4.241845 7.257761 7.368662 6.064767 1.759348 0.000000 2.219663 5.932826 4.621088 5.267577 2.152517 3.413043 3.909047 2.704356 5.413699 1.094899 7.673731 3.415573 6.562708 2.169836 7.799037 3.624045 6.943630 6.125364 8.918371 8.301269 9.195804 8.156172 6.186847 6.251958 3.563833 5.912075 5.877131 0.000000 5.954453 8.109108 4.622067 5.399572 3.895763 3.410228 2.158459 5.411516 2.698584 3.404187 7.157998 1.089237 6.715719 2.154243 6.442047 6.177414 7.806456 3.438914 8.556128 9.098334 9.427834 6.380994 7.834588 7.908292 5.896141 3.656732 2.405864 4.313259 0.000000 4.621223 7.856383 5.328055 6.107442 3.411138 3.885348 3.417716 4.678188 4.665536 2.156358 8.331962 2.157175 7.516749 1.089088 8.000603 5.543950 8.278221 5.383317 9.705612 9.656577 10.298682 8.114059 7.859465 7.856392 5.407104 5.470449 4.698352 2.496907 2.480351 0.000000 6.911030 5.789235 2.600164 2.774206 4.934433 3.615255 3.709533 5.508637 2.914167 6.011751 2.163831 5.071233 2.759294 6.069776 1.111401 5.565726 4.131917 2.757563 3.355819 4.852905 4.541613 2.180031 5.191089 5.865405 5.320107 2.275481 3.800177 7.006453 5.528935 7.094480 0.000000 8.433180 6.616916 4.175539 4.048065 6.607200 5.330388 5.445120 7.007214 4.498366 7.742023 2.157346 6.793993 3.426057 7.823475 1.110165 6.933110 4.580952 4.176477 2.633462 4.811449 4.013233 2.171735 5.934633 6.655743 6.686374 3.756355 5.214911 8.714750 7.174855 8.843657 1.756835 0.000000 2.586894 4.096541 4.056755 4.784921 2.939880 3.844748 4.966582 2.178479 6.161353 3.506068 6.555577 5.300606 5.477294 4.688916 7.058668 1.096031 5.521594 6.288552 7.488636 6.603514 7.510226 7.987052 4.857355 5.683655 3.088878 6.432828 7.074067 3.427444 6.315238 5.386153 6.345423 7.759643 0.000000 3.382862 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4.709558 7.658796 2.150774 6.882466 3.466804 7.843022 1.106766 6.641717 4.615514 4.427463 2.600634 4.831924 4.000338 2.180732 5.987091 6.681586 6.498643 3.950441 5.534434 8.585948 7.334301 8.889386 1.792374 0.000000 2.696275 4.595363 4.258018 4.074646 2.811423 3.703389 4.731164 2.183412 5.919688 3.329215 6.164387 5.024137 5.141979 4.442854 6.569970 1.104443 5.435246 5.998667 7.193772 6.594544 7.392108 7.511474 4.948054 5.628271 3.085213 6.234166 6.808056 3.312202 6.017007 5.140034 5.807690 7.281734 0.000000 3.444926 3.609100 3.007144 2.598218 2.800878 3.067179 4.290915 2.204111 5.179009 3.921349 4.409686 5.071375 3.449865 4.931359 4.933052 1.102166 3.842579 5.242695 5.401725 4.966913 5.648265 5.986434 3.719315 4.642944 2.552504 5.221096 6.206508 4.290628 6.074356 5.866947 4.295327 5.626193 1.796359 0.000000 2.770126 2.924339 4.391437 3.670257 3.500545 4.296634 5.616230 2.191537 6.706522 4.398593 5.627457 6.181698 4.433952 5.680471 6.431082 1.105944 4.269846 6.931634 6.427249 5.308874 6.307391 7.408867 3.549250 4.420227 2.486953 6.736692 7.669402 4.339600 7.245711 6.474120 5.930490 7.154554 1.803411 1.776729 0.000000 7.140467 8.642577 4.216750 5.434874 4.830108 3.825034 2.803499 6.092839 2.206746 5.008078 6.117017 3.159013 6.224669 4.312180 5.058131 6.125228 7.564606 1.105243 7.385259 8.607233 8.526356 5.354901 8.101120 8.444726 6.558004 3.103019 2.540948 6.003689 3.026074 4.954776 4.035925 5.449470 6.003233 5.555657 7.182102 0.000000 8.075907 8.802722 4.231803 5.417922 5.689907 4.387143 3.504239 6.848480 2.202679 6.173339 5.368457 4.300909 5.847741 5.601949 4.030750 6.910625 7.271551 1.105620 6.508084 8.131103 7.796450 4.121620 8.088573 8.434358 7.053178 2.519481 2.516869 7.235759 4.181524 6.362388 3.224425 4.243069 7.033734 6.157787 7.883443 1.790365 0.000000 6.665069 7.305202 3.051882 4.122750 4.409131 3.226680 2.817357 5.379496 2.202382 5.075571 4.445764 3.812867 4.674851 4.844544 3.447873 5.229621 6.026241 1.104725 5.665566 6.962145 6.805564 4.088776 6.744621 7.276030 5.655680 2.536703 3.102636 6.074471 4.119001 5.737541 2.379416 3.825748 5.349093 4.431666 6.180176 1.785026 1.791127 0.000000 8.877990 6.179878 5.111878 4.737395 7.526870 6.532231 7.172859 7.459558 6.648802 8.870764 2.163938 8.581688 3.433347 9.341813 2.672500 7.206261 3.900817 6.590811 1.096963 3.433221 2.171145 3.455746 5.418557 6.230980 6.859238 5.778104 7.510242 9.657358 9.193527 10.431227 3.628672 2.319049 8.045810 6.253690 7.390399 7.605505 6.525946 5.897359 0.000000 7.169905 3.029551 5.734971 4.523901 7.070285 6.851130 8.102300 6.186037 8.387611 8.441808 3.969201 9.306757 3.462591 9.460390 5.485496 6.002044 2.171108 8.761368 3.440470 1.094898 2.186069 6.202225 2.709737 3.692867 5.302883 7.662513 9.344455 8.800827 10.249172 10.495878 6.009374 5.902190 7.054454 5.557986 5.573830 9.607576 9.198938 7.980013 4.344792 0.000000 8.927157 5.223902 6.224051 5.348300 8.218668 7.584707 8.566396 7.691693 8.406656 9.630362 3.465424 9.924328 3.937032 10.402646 4.694289 7.383098 3.430500 8.525286 2.177150 2.179293 1.095303 5.434498 4.696445 5.624699 6.915648 7.559000 9.333777 10.208727 10.711517 11.491726 5.511716 4.663579 8.351494 6.622165 7.198495 9.483256 8.671209 7.739995 2.498776 2.523569 0.000000 8.596349 7.116315 4.287248 4.496895 6.796015 5.534370 5.730715 7.242345 4.901446 7.936347 2.789931 7.071804 3.774406 8.062619 2.205410 7.557601 4.775890 5.340963 3.208497 5.028539 4.355656 1.105236 6.003624 6.143059 6.652663 3.828869 5.434575 8.873440 7.473206 9.086112 3.097644 2.545595 8.350880 6.752045 8.062643 6.444415 5.134643 5.157277 3.117420 6.029529 5.010481 0.000000 8.489613 7.830464 3.959403 4.659526 6.358842 4.946092 4.731449 7.132225 3.572518 7.312368 3.496741 5.990774 4.386475 7.166079 2.201114 7.432231 5.680913 3.854589 4.321927 6.210822 5.631184 1.105388 6.797208 6.961986 6.788654 2.610133 3.990719 8.345175 6.204746 8.127453 2.516667 2.513931 8.035219 6.609458 8.141273 4.937586 3.473960 3.901100 4.206659 7.279268 6.385864 1.790481 0.000000 7.125891 6.443713 2.856902 3.352144 5.203238 3.924802 4.075242 5.833776 3.425645 6.256147 2.811802 5.382996 3.201097 6.338717 2.198865 6.364253 4.405883 4.231739 3.866343 5.142392 4.917638 1.104401 5.323781 5.281078 5.332571 2.336746 3.984392 7.211111 5.837180 7.349725 2.514618 3.101596 7.100586 5.690110 7.003986 5.282263 4.307639 4.177073 4.187269 6.154018 5.820429 1.789070 1.791378 0.000000 0.989828 3.940947 5.161097 4.619307 3.281109 4.581481 5.779486 2.014836 7.158663 3.626413 7.065701 5.942077 5.698583 5.031214 7.786123 2.593452 5.516089 7.791127 8.015706 6.719418 7.884614 8.378053 4.347305 4.388960 2.395671 7.280299 7.895351 3.091731 7.004804 5.588982 7.269411 8.704088 2.887752 3.626644 2.465987 7.941017 8.825987 7.333660 9.043405 6.894298 8.830062 9.041332 9.081850 7.682143 0.000000 5.551397 3.075353 5.036893 3.963873 5.693353 5.726857 6.940669 4.937676 7.530029 6.841432 4.863185 7.892038 3.759910 7.849977 6.067710 5.635937 2.885989 8.462693 5.186014 3.467968 4.623490 6.151996 2.156098 1.108129 3.839474 6.859481 8.258827 7.096259 8.839858 8.769556 6.377576 6.947273 6.705590 5.628904 5.430691 9.239529 9.059716 8.012290 6.200591 3.455425 5.351352 6.134380 7.193111 5.515708 5.434023 0.000000 4.328061 3.232328 3.535261 2.671993 4.045835 4.040039 5.218651 3.568761 5.913873 5.177999 4.286019 6.123893 3.039243 6.107763 5.198169 4.530437 2.817759 6.936506 5.077311 3.960991 4.966692 5.236410 2.179001 1.103062 2.511820 5.350725 6.617011 5.548429 7.070630 7.042388 5.266766 6.217511 5.535024 4.537014 4.643527 7.648799 7.612543 6.583489 6.088085 4.357444 5.919899 5.503144 6.170811 4.434654 4.491681 1.778137 0.000000 3.993103 2.587781 4.915096 3.888884 4.721621 5.191264 6.494521 3.725955 7.413820 5.701919 5.612640 7.212105 4.251028 6.872911 6.712265 4.570842 3.521152 8.352957 6.209120 4.463987 5.752848 6.948511 2.170795 1.101673 2.724009 6.980149 8.145793 5.736169 8.234306 7.696550 6.733374 7.669800 5.547400 4.891835 4.307441 8.953787 9.127117 7.908655 7.285468 4.451243 6.583593 7.187788 7.908486 6.207856 3.778700 1.798117 1.808817 0.000000 0.3098694 0.2023970 0.1339203 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= 283 283 283 283 283 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16395 LenP2D= 51113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.81D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 283 283 283 283 283 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.51549045440 -1034.56895687542 -0.053466421019 -1033.43715908118 1.131797794234 -1034.88001905816 -1.442859976976 -1034.91085958101 -0.030840522849 -1035.02281130338 -0.111951722370 -1035.02728749799 -0.004476194616 -1035.02824235081 -0.000954852812 -1035.02831896920 -0.000076618390 -1035.02834430352 -0.000025334328 -1035.02843657952 -0.000092275996 -1035.02844724777 -0.000010668249 -1035.02844034560 0.000006902170 -1035.02844939053 -0.000009044933 -1035.02844971577 -0.000000325234 -1035.02844972334 -0.000000007569 -1035.02844972393 -0.000000000593 -1035.02844972400 -0.000000000072 -1035.02844972401 -0.000000000003 -1035.02844972 19 1.030965181966e+03 -6.606221520156e+03 2.442117389578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07971614e+00 7.54240743e-01 1.97446942e-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 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016055477 -0.007609339 0.009335320 0.025936102 -0.049887010 -0.051830819 0.031932734 0.018018333 -0.038816613 -0.033772693 -0.019652899 0.038043844 -0.007598618 -0.004607303 0.000290054 -0.001098390 -0.000252024 0.002564578 -0.002081109 0.005401947 0.003377149 -0.005050009 -0.001582369 0.007812186 -0.007160653 0.004148023 0.009970666 0.008394837 -0.008425077 0.000410786 0.003621779 0.006213935 -0.006894579 0.002231281 0.003171090 0.001232725 0.003313086 0.002046956 0.000185444 0.010978472 0.000257997 0.000419559 0.009491667 0.006466732 -0.011664721 -0.010495816 0.000594758 -0.011042640 0.002772696 -0.002384010 0.003459760 -0.001619158 0.003256806 -0.007431167 -0.003391617 0.003361305 -0.000671782 -0.004228080 -0.006686977 -0.002452790 -0.012003405 -0.001392365 -0.002399622 0.000662255 0.004659954 0.006640123 -0.023212774 0.043047565 0.042472205 0.005980768 -0.005596112 0.018474289 0.002379466 0.006814221 -0.007547300 0.002557947 0.000479417 -0.002286804 0.001001629 -0.002179230 -0.002131913 -0.003210280 0.000759951 0.000666167 0.000635058 0.004902772 0.001852830 0.004390864 -0.000024567 0.000889563 -0.004424497 -0.000717851 0.003147800 -0.001329302 -0.002605862 0.002469256 0.007520844 0.000032827 -0.000011710 -0.002555651 0.003504121 -0.000564834 -0.001166739 -0.003045526 0.000861235 0.005389234 0.000858814 -0.000821447 -0.003860547 0.006529879 -0.000317592 -0.002222069 -0.003066522 -0.002299891 -0.000730378 0.003622418 -0.001233921 -0.000836330 -0.003554444 -0.000183438 -0.003862679 -0.000509049 -0.000842518 -0.005628535 0.000009425 0.001186708 0.002765956 0.005907576 0.000201671 0.002768632 -0.003088239 0.003026048 -0.004589729 -0.009492508 -0.003885644 -0.005779507 0.001663317 0.000212708 -0.000305302 0.003596214 -0.001693715 0.001433089 -0.002967070 -0.002177210 0.051830819 0.011528021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.05761095558 -1035.05764159606 -0.000030640477 -1035.05764134509 0.000000250969 -1035.05764174268 -0.000000397584 -1035.05764179252 -0.000000049846 -1035.05764180107 -0.000000008552 -1035.05764180224 -0.000000001165 -1035.05764180237 -0.000000000134 -1035.05764180237 0.000000000006 -1035.05764180 9 1.029824638091e+03 -6.555894543324e+03 2.417915875948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759860 -18.751386 -14.044691 -14.043463 -9.998391 -9.951690 -9.946432 -9.942845 -9.931934 -9.928463 -9.922505 -9.922298 -9.922025 -9.920003 -9.917121 -9.911895 -9.905444 -9.900260 -9.898752 -9.898399 -9.896649 -9.888073 -9.886152 -9.877957 -0.954245 -0.943530 -0.919187 -0.806215 -0.785222 -0.735066 -0.726916 -0.720336 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80.094402 80.042237 105.846898 105.842684 1.029824638091D+03 PT19513S 2017-10-14T18:14:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.476561 -0.171221 -0.046999 -0.047013 0.331680 -0.119443 0.438644 -0.195003 -0.588459 -0.394803 0.461869 -0.445775 -0.111968 -0.236367 -0.592878 -0.771585 0.281576 -0.702611 -0.435575 -0.406080 -0.235414 -0.703154 0.042852 -0.780916 0.231499 0.231673 0.218707 0.294237 0.241240 0.229358 0.256888 0.219192 0.229325 0.253820 0.261328 0.229705 0.216072 0.237209 0.245542 0.257134 0.236709 0.228679 0.224565 0.231481 0.350575 0.249210 0.279237 0.251820 0.00000 -9.95169 -9.94643 -9.94285 -9.93193 -9.92846 -9.92250 -9.92230 -9.92202 -9.92000 -9.91712 -9.91189 -9.90544 -9.90026 -9.89875 -9.89840 -9.89665 -9.88807 -9.88615 -9.87796 -0.95424 -0.94353 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13235 0.85946 0.94234 0.92485 1.16312 0.96509 1.30828 0.44674 0.22821 0.52127 1.13256 0.85912 0.97664 0.88030 1.01679 1.12202 1.22150 0.36574 0.29155 0.34822 1.15991 0.82995 0.89615 0.85737 0.94069 1.11029 0.79922 0.06083 0.15235 0.28172 1.15988 0.82997 0.89282 0.85127 0.93292 1.10344 0.82341 0.06565 0.17326 0.29416 1.17442 0.81380 0.75779 0.42311 0.91799 0.89703 0.75479 -0.09877 -0.17639 0.18649 1.17437 0.81374 0.75338 0.46478 0.82953 0.92687 0.82043 0.10461 0.05168 0.24043 1.17445 0.81382 0.75992 0.42030 0.91855 0.90446 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H H H H H H H H H H H H H H H H H H -0.491708 -0.214424 -0.088474 -0.126787 0.349733 -0.179810 0.412492 -0.174991 -0.557127 -0.379031 0.469025 -0.417626 -0.123191 -0.231868 -0.527944 -0.713285 0.264038 -0.687855 -0.408446 -0.395576 -0.233065 -0.698462 0.067837 -0.757240 0.267773 0.260007 0.207956 0.304581 0.240658 0.228678 0.255202 0.207638 0.227867 0.241105 0.230043 0.222793 0.214209 0.226034 0.237764 0.260124 0.234426 0.221734 0.215793 0.234986 0.350985 0.238492 0.263300 0.251638 0.00000 -6.29843672e-01 1.11869703e+00 2.72732685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6009 2.8434 0.6932 3.3360 -127.0175 -139.7175 -145.4707 1.4054 -1.8187 -3.8638 10.3844 -2.3156 -8.0688 1.4054 -1.8187 -3.8638 -34.9882 26.0702 -4.1576 17.3516 21.8431 -8.4045 -3.4430 -4.9055 10.3038 27.3874 -5538.7223 -4025.7182 -746.2463 -80.0560 -54.1522 -313.4949 -15.3114 -252.8649 10.7256 -1658.9708 -1205.8662 -808.9777 9.3299 -107.2749 -72.1041 0 -1035.0576418 6.546E-9 3.323E-5 7.7205307,-1.721604,-5.9989267,1.0448496,-1.3521264,-2.8726088 C01 [X(C20H24N2O2)] -0.6298437 1.118697 0.2727327 @ 0.000029665 0.000032423 -0.000005577 -0.000062066 -0.000002350 0.000034710 -0.000116796 -0.000021395 -0.000011544 -0.000035101 0.000064405 0.000030352 -0.000047031 -0.000111181 -0.000017150 0.000109261 -0.000022747 -0.000007676 -0.000031434 -0.000002119 -0.000022552 0.000038604 0.000064803 0.000150040 0.000011101 -0.000010865 -0.000004550 -0.000014491 0.000009715 -0.000021902 0.000025512 0.000056652 -0.000019166 0.000021975 0.000019510 0.000019509 0.000076133 -0.000059355 -0.000030365 0.000000200 -0.000015255 0.000009738 -0.000017421 -0.000006565 0.000031503 -0.000066768 -0.000067736 -0.000067850 -0.000070728 -0.000060953 0.000016819 0.000003927 0.000014468 -0.000013776 -0.000025584 0.000014477 -0.000002539 0.000027694 0.000028579 -0.000030571 -0.000005278 0.000005040 0.000007418 -0.000003915 -0.000017795 0.000025288 0.000121332 0.000025320 -0.000033367 -0.000006787 0.000039892 -0.000002990 0.000020949 -0.000012857 -0.000032782 -0.000020554 0.000006734 0.000015628 -0.000000314 -0.000000298 0.000005166 0.000014793 -0.000002607 0.000010200 -0.000002063 -0.000001559 0.000003675 0.000009141 -0.000007806 -0.000013568 -0.000021202 0.000002926 -0.000004651 0.000014656 0.000012020 -0.000018290 0.000021586 0.000020605 0.000001131 0.000025706 0.000027423 -0.000021527 0.000000306 0.000020210 0.000013143 0.000003321 -0.000001022 0.000009673 -0.000000620 0.000008060 0.000002114 0.000000262 -0.000004898 0.000010011 -0.000004596 0.000000754 -0.000003154 -0.000017461 0.000003187 0.000010354 -0.000001731 -0.000008571 -0.000015367 0.000007357 0.000001782 -0.000000399 0.000005883 0.000007251 -0.000011660 0.000013280 0.000003922 -0.000003206 -0.000013791 -0.000011412 0.000001448 -0.000012586 -0.000016136 0.000004797 -0.000004902 -0.000013625 0.000004847 0.000000576 -0.000011051 -0.000001382 300.2261999999998 AuxInfo=1/0/N:18,22,16,24,9,15,14,21,12,19,10,20,8,23,7,11,5,17,6,13,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:48OO1N2N2C3C3C3CCC3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s7;s5;;s7;s4s11;s10s12;s11;s8;s13;s9;s11;s17;s19s20;s15;s2s17;s23;s8;s9;s9;s10;s12;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000183994 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:18,22,16,24,9,15,14,21,12,19,10,20,8,23,7,11,5,17,6,13,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:48OO1N2N2C3C3C3CCC3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s7;s5;;s7;s4s11;s10s12;s11;s8;s13;s9;s11;s17;s19s20;s15;s2s17;s23;s8;s9;s9;s10;s12;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6814.inp" -scrdir="/scratch/" chk=000183994-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183994 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000049 0.069315 0.024943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.0964182341 288 672 288 87 87 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:18,22,16,24,9,15,14,21,12,19,10,20,8,23,7,11,5,17,6,13,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:48OO1N2N2C3C3C3CCC3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s7;s5;;s7;s4s11;s10s12;s11;s8;s13;s9;s11;s17;s19s20;s15;s2s17;s23;s8;s9;s9;s10;s12;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.373072 0.000000 4.574986 4.768296 0.000000 4.254913 3.504177 1.308792 0.000000 2.425899 4.964731 2.584304 2.916413 0.000000 3.803242 5.326774 1.433493 2.341396 1.447188 0.000000 4.905687 6.758835 2.393517 3.591733 2.499407 1.442288 0.000000 1.482554 3.691527 3.181849 2.840306 1.528246 2.628000 3.929215 0.000000 6.332580 7.560936 2.811263 4.116319 3.912325 2.597480 1.522456 5.219782 0.000000 2.653808 6.171825 3.824019 4.314059 1.412496 2.458246 2.838792 2.512682 4.359417 0.000000 6.809028 4.751165 2.991930 2.597926 5.380038 4.418156 5.196850 5.378106 4.943000 6.729825 0.000000 4.984768 7.660753 3.706445 4.790627 2.852773 2.463706 1.412525 4.376571 2.520768 2.441925 6.590885 0.000000 5.492760 3.480130 2.365249 1.435135 4.348155 3.670561 4.756425 4.115691 4.928944 5.747753 1.437884 6.059246 0.000000 4.055109 7.416566 4.266509 5.083677 2.463607 2.842065 2.454257 3.831727 3.829569 1.411293 7.252244 1.409002 6.477182 0.000000 7.362652 6.056008 2.953712 3.222076 5.512233 4.273220 4.634682 5.902794 3.982433 6.716998 1.519216 6.037939 2.618803 6.947237 0.000000 2.478663 3.561494 3.598619 3.159154 2.544175 3.317031 4.571563 1.548180 5.696902 3.465759 5.300239 5.111485 4.172031 4.670367 5.876125 0.000000 5.549138 2.425006 3.576490 2.357753 5.021671 4.690966 5.933100 4.363932 6.278780 6.418346 2.482937 7.141465 1.433189 7.351957 3.910214 4.364532 0.000000 7.026745 8.048209 3.479819 4.706699 4.650158 3.418397 2.544761 5.839358 1.553512 5.103232 5.133744 3.356214 5.354224 4.586884 4.004205 5.921299 6.742115 0.000000 7.887648 5.102713 4.390335 3.821079 6.686097 5.809149 6.614831 6.500449 6.303434 8.063964 1.418893 8.008978 2.442249 8.648544 2.517232 6.292699 2.803869 6.393984 0.000000 6.853567 3.126769 4.814374 3.683940 6.412246 6.023887 7.204160 5.712011 7.387618 7.813472 2.874364 8.463791 2.474279 8.733193 4.390712 5.548461 1.408077 7.730354 2.442239 0.000000 7.923202 4.462755 5.140389 4.255333 7.135043 6.494473 7.495568 6.655601 7.396482 8.545686 2.480817 8.844681 2.841895 9.310774 3.840476 6.411645 2.435233 7.577846 1.410867 1.412632 0.000000 7.864283 6.840432 3.397401 3.845936 5.910712 4.581802 4.690117 6.491011 3.828399 7.004286 2.537401 6.039300 3.401092 7.067105 1.553406 6.797004 4.631831 4.253477 3.392418 5.144345 4.630345 0.000000 4.535197 1.262050 3.997486 2.706426 4.632010 4.733410 6.111735 3.640380 6.783446 5.927262 3.875159 7.121802 2.558102 7.048560 5.175058 3.846857 1.518224 7.402923 4.321652 2.518799 3.818335 5.777428 0.000000 4.471563 2.440299 4.271951 3.181512 4.656592 4.820235 6.105866 3.833981 6.840351 5.807275 4.605515 7.002604 3.306795 6.877286 5.743281 4.574066 2.587256 7.744181 5.167586 3.549912 4.761798 5.963282 1.524148 0.000000 2.118901 2.930907 2.992939 2.305019 2.162569 2.856644 4.253569 1.100090 5.385582 3.316495 4.806451 4.914817 3.437047 4.547792 5.521640 2.173370 3.505043 6.130757 5.846316 4.863632 5.887743 6.025766 2.667798 2.738142 0.000000 6.524476 7.159597 2.452604 3.660356 4.185100 2.761609 2.168072 5.310011 1.099810 4.890051 4.130657 3.382279 4.244251 4.582645 3.148720 5.821964 5.615248 2.177860 5.453504 6.640604 6.570735 2.776715 6.259401 6.287184 5.251924 0.000000 7.013156 8.520855 3.805653 5.093148 4.629995 3.444057 2.152984 6.034703 1.106825 4.824613 5.889716 2.628118 5.907020 4.020897 4.856002 6.641563 7.240680 2.178481 7.221269 8.347966 8.338007 4.429668 7.701997 7.609075 6.215189 1.782565 0.000000 2.171934 6.266171 4.718134 4.998524 2.147743 3.438088 3.930923 2.648941 5.451570 1.092221 7.514121 3.438247 6.417340 2.184712 7.641249 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4.709558 7.658796 2.150774 6.882466 3.466804 7.843022 1.106766 6.641717 4.615514 4.427463 2.600634 4.831924 4.000338 2.180732 5.987091 6.681586 6.498643 3.950441 5.534434 8.585948 7.334301 8.889385 1.792374 0.000000 2.696274 4.595363 4.258017 4.074646 2.811423 3.703388 4.731165 2.183412 5.919688 3.329215 6.164388 5.024136 5.141979 4.442855 6.569970 1.104443 5.435246 5.998667 7.193772 6.594544 7.392109 7.511475 4.948054 5.628271 3.085212 6.234166 6.808056 3.312202 6.017007 5.140033 5.807690 7.281735 0.000000 3.444926 3.609099 3.007143 2.598217 2.800878 3.067179 4.290915 2.204112 5.179009 3.921349 4.409686 5.071375 3.449864 4.931360 4.933052 1.102167 3.842578 5.242695 5.401725 4.966912 5.648264 5.986434 3.719315 4.642944 2.552504 5.221096 6.206508 4.290628 6.074357 5.866947 4.295327 5.626193 1.796360 0.000000 2.770126 2.924339 4.391437 3.670257 3.500546 4.296634 5.616231 2.191538 6.706522 4.398594 5.627457 6.181698 4.433952 5.680472 6.431082 1.105944 4.269846 6.931635 6.427249 5.308873 6.307391 7.408868 3.549250 4.420227 2.486954 6.736693 7.669403 4.339601 7.245712 6.474120 5.930490 7.154554 1.803412 1.776730 0.000000 7.140466 8.642577 4.216751 5.434874 4.830108 3.825034 2.803499 6.092840 2.206745 5.008078 6.117017 3.159013 6.224669 4.312180 5.058131 6.125228 7.564605 1.105243 7.385259 8.607233 8.526357 5.354901 8.101120 8.444727 6.558004 3.103019 2.540948 6.003689 3.026075 4.954776 4.035925 5.449470 6.003233 5.555657 7.182103 0.000000 8.075906 8.802721 4.231803 5.417921 5.689906 4.387143 3.504239 6.848480 2.202679 6.173339 5.368456 4.300909 5.847740 5.601949 4.030750 6.910625 7.271550 1.105620 6.508083 8.131103 7.796450 4.121620 8.088573 8.434358 7.053178 2.519480 2.516869 7.235758 4.181524 6.362388 3.224425 4.243069 7.033733 6.157786 7.883443 1.790365 0.000000 6.665069 7.305202 3.051882 4.122750 4.409131 3.226680 2.817357 5.379497 2.202381 5.075571 4.445764 3.812867 4.674851 4.844544 3.447873 5.229622 6.026241 1.104725 5.665566 6.962145 6.805565 4.088776 6.744621 7.276030 5.655680 2.536702 3.102636 6.074471 4.119001 5.737541 2.379416 3.825748 5.349094 4.431666 6.180177 1.785026 1.791126 0.000000 8.877990 6.179878 5.111879 4.737395 7.526870 6.532230 7.172859 7.459558 6.648802 8.870764 2.163938 8.581688 3.433347 9.341813 2.672500 7.206261 3.900817 6.590811 1.096962 3.433221 2.171146 3.455746 5.418557 6.230981 6.859238 5.778103 7.510242 9.657358 9.193527 10.431227 3.628672 2.319049 8.045810 6.253689 7.390399 7.605505 6.525945 5.897358 0.000000 7.169905 3.029551 5.734972 4.523902 7.070285 6.851130 8.102301 6.186037 8.387611 8.441808 3.969202 9.306757 3.462592 9.460390 5.485496 6.002044 2.171110 8.761368 3.440471 1.094898 2.186068 6.202225 2.709737 3.692868 5.302884 7.662513 9.344456 8.800827 10.249172 10.495879 6.009374 5.902191 7.054455 5.557986 5.573830 9.607577 9.198938 7.980013 4.344792 0.000000 8.927157 5.223902 6.224051 5.348301 8.218667 7.584706 8.566396 7.691693 8.406656 9.630362 3.465424 9.924328 3.937031 10.402646 4.694288 7.383098 3.430501 8.525286 2.177150 2.179293 1.095303 5.434498 4.696444 5.624700 6.915648 7.559000 9.333777 10.208727 10.711516 11.491725 5.511716 4.663578 8.351494 6.622164 7.198494 9.483256 8.671208 7.739995 2.498776 2.523569 0.000000 8.596349 7.116315 4.287249 4.496895 6.796015 5.534370 5.730715 7.242345 4.901447 7.936347 2.789930 7.071804 3.774406 8.062619 2.205410 7.557601 4.775890 5.340964 3.208497 5.028539 4.355656 1.105236 6.003624 6.143060 6.652663 3.828869 5.434576 8.873440 7.473206 9.086112 3.097644 2.545595 8.350881 6.752045 8.062643 6.444415 5.134643 5.157277 3.117420 6.029529 5.010481 0.000000 8.489613 7.830464 3.959403 4.659526 6.358842 4.946093 4.731448 7.132226 3.572518 7.312368 3.496741 5.990774 4.386475 7.166079 2.201115 7.432231 5.680912 3.854589 4.321927 6.210823 5.631184 1.105388 6.797208 6.961987 6.788654 2.610133 3.990720 8.345175 6.204746 8.127453 2.516667 2.513931 8.035220 6.609458 8.141274 4.937586 3.473959 3.901100 4.206659 7.279268 6.385864 1.790481 0.000000 7.125890 6.443712 2.856902 3.352144 5.203237 3.924801 4.075242 5.833776 3.425645 6.256146 2.811802 5.382996 3.201096 6.338716 2.198865 6.364253 4.405882 4.231738 3.866343 5.142392 4.917638 1.104402 5.323781 5.281079 5.332570 2.336746 3.984393 7.211111 5.837180 7.349724 2.514617 3.101596 7.100586 5.690109 7.003986 5.282263 4.307638 4.177072 4.187268 6.154018 5.820429 1.789070 1.791379 0.000000 0.989828 3.940948 5.161096 4.619307 3.281109 4.581480 5.779486 2.014836 7.158663 3.626413 7.065701 5.942076 5.698583 5.031214 7.786123 2.593452 5.516089 7.791126 8.015707 6.719418 7.884614 8.378053 4.347305 4.388960 2.395671 7.280299 7.895350 3.091731 7.004803 5.588982 7.269411 8.704088 2.887751 3.626645 2.465988 7.941017 8.825986 7.333660 9.043405 6.894298 8.830062 9.041332 9.081850 7.682143 0.000000 5.551397 3.075353 5.036894 3.963874 5.693353 5.726857 6.940670 4.937676 7.530030 6.841433 4.863185 7.892038 3.759911 7.849977 6.067710 5.635937 2.885989 8.462693 5.186015 3.467968 4.623490 6.151996 2.156099 1.108129 3.839474 6.859481 8.258828 7.096260 8.839858 8.769556 6.377576 6.947274 6.705590 5.628904 5.430691 9.239529 9.059716 8.012291 6.200592 3.455425 5.351351 6.134381 7.193111 5.515708 5.434023 0.000000 4.328061 3.232327 3.535261 2.671994 4.045836 4.040039 5.218652 3.568761 5.913874 5.177999 4.286019 6.123894 3.039243 6.107763 5.198169 4.530437 2.817758 6.936506 5.077311 3.960991 4.966692 5.236410 2.179001 1.103062 2.511820 5.350725 6.617012 5.548430 7.070630 7.042388 5.266766 6.217511 5.535024 4.537014 4.643528 7.648799 7.612543 6.583490 6.088085 4.357444 5.919898 5.503145 6.170812 4.434654 4.491681 1.778137 0.000000 3.993103 2.587781 4.915096 3.888885 4.721621 5.191264 6.494522 3.725955 7.413821 5.701919 5.612641 7.212106 4.251029 6.872911 6.712265 4.570842 3.521152 8.352957 6.209121 4.463987 5.752848 6.948512 2.170795 1.101672 2.724009 6.980149 8.145793 5.736169 8.234306 7.696550 6.733374 7.669801 5.547400 4.891835 4.307441 8.953787 9.127117 7.908655 7.285468 4.451243 6.583593 7.187789 7.908486 6.207856 3.778701 1.798118 1.808817 0.000000 C20H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:18,22,16,24,9,15,14,21,12,19,10,20,8,23,7,11,5,17,6,13,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1/rA:48OO1N2N2C3C3C3CCC3C3C3C3C3CCC3CC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s6;s1s5;s7;s5;;s7;s4s11;s10s12;s11;s8;s13;s9;s11;s17;s19s20;s15;s2s17;s23;s8;s9;s9;s10;s12;s14;s15;s15;s16;s16;s16;s18;s18;s18;s19;s20;s21;s22;s22;s22;s1;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3098694 0.2023970 0.1339203 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= 18528 NPrTT= 94104 LenC2= 16395 LenP2D= 51113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.81D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 283 283 283 283 283 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1034.57255522345 -1034.04516315785 0.527392065596 -1033.27782724962 0.767335908233 -1034.87649262051 -1.598665370888 -1034.98755502790 -0.111062407392 -1035.04640148635 -0.058846458452 -1035.05530932625 -0.008907839899 -1035.05705466468 -0.001745338435 -1035.05736089455 -0.000306229866 -1035.05743043401 -0.000069539461 -1035.05743684047 -0.000006406456 -1035.05744102433 -0.000004183868 -1035.05762546273 -0.000184438400 -1035.05763279026 -0.000007327521 -1035.05762747352 0.000005316734 -1035.05763477116 -0.000007297637 -1035.05763505668 -0.000000285525 -1035.05763506475 -0.000000008069 -1035.05763506516 -0.000000000407 -1035.05763506529 -0.000000000130 -1035.05763506530 -0.000000000013 -1035.05763507 21 1.029824699376e+03 -6.555894794990e+03 2.417916042314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.61D+03 2.39D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 3.06D+02 2.30D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.35D+00 7.81D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.43D-04 9.43D-04. 88 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.27D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.04D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.49D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.012 -2.031 275.355 17.101 -0.045 143.745 850.175 7.670 524.239 55.098 10.196 242.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10241.400S 2017-10-14T18:57:20.000+02:00 -18.75986 -18.75139 -14.04469 -14.04346 -9.99838 -9.95168 -9.94643 -9.94285 -9.93193 -9.92846 -9.92250 -9.92231 -9.92203 -9.92000 -9.91712 -9.91190 -9.90544 -9.90026 -9.89874 -9.89841 -9.89665 -9.88808 -9.88615 -9.87796 -0.95424 -0.94353 -0.91919 -0.80621 -0.78522 -0.73507 -0.72691 -0.72034 -0.69717 -0.68222 -0.66445 -0.66071 -0.64781 -0.62048 -0.58256 -0.57506 -0.56880 -0.56039 -0.54067 -0.51116 -0.50527 -0.48885 -0.47129 -0.45320 -0.43860 -0.43367 -0.42360 -0.41177 -0.40694 -0.40113 -0.39600 -0.39180 -0.38888 -0.38577 -0.37948 -0.37826 -0.37285 -0.36876 -0.35807 -0.35435 -0.34979 -0.34107 -0.33993 -0.33349 -0.32940 -0.32458 -0.32225 -0.31644 -0.31116 -0.30904 -0.30372 -0.30125 -0.29890 -0.28974 -0.28718 -0.27056 -0.25461 -0.23422 -0.22185 -0.21296 -0.20975 -0.20265 -0.17570 -0.12087 -0.07334 -0.04526 -0.03751 -0.03427 -0.01056 0.04902 0.07533 0.07809 0.08632 0.08847 0.09370 0.09731 0.10696 0.11402 0.11531 0.12104 0.12568 0.12873 0.13087 0.13481 0.13754 0.14092 0.14431 0.14808 0.14888 0.15699 0.16017 0.16568 0.16692 0.17004 0.17765 0.17844 0.18097 0.18482 0.18978 0.19764 0.20178 0.20346 0.20758 0.21356 0.21754 0.22301 0.22999 0.23624 0.23757 0.24704 0.24900 0.25654 0.26093 0.26705 0.27035 0.27359 0.28041 0.28412 0.28773 0.29309 0.29988 0.30585 0.31281 0.31430 0.31817 0.32861 0.33022 0.33791 0.34936 0.35714 0.36115 0.36867 0.37026 0.37154 0.37755 0.38064 0.38356 0.38550 0.39405 0.39809 0.40895 0.40959 0.41272 0.41716 0.42534 0.42894 0.43331 0.43450 0.43954 0.44223 0.44709 0.45447 0.46272 0.47020 0.47401 0.48018 0.49103 0.50259 0.50522 0.51178 0.52012 0.52796 0.53625 0.55120 0.56015 0.56196 0.58006 0.59665 0.59898 0.61216 0.61697 0.62882 0.63058 0.63397 0.64692 0.66798 0.68051 0.68956 0.69163 0.71138 0.71869 0.72300 0.73663 0.76247 0.77320 0.80277 0.82075 0.84479 0.86216 0.86711 0.89168 0.90303 0.91421 0.92148 0.92682 0.93402 0.93991 0.94743 0.96234 0.97567 1.00264 1.01588 1.02706 1.02810 1.04708 1.05437 1.06831 1.06974 1.08743 1.09204 1.09956 1.11124 1.11923 1.12381 1.13020 1.14296 1.14470 1.15551 1.16433 1.17785 1.18596 1.20412 1.21503 1.22940 1.24937 1.25464 1.26350 1.31405 1.31909 1.32996 1.37046 1.39832 1.42450 1.44911 1.47439 1.48856 1.55217 1.62835 1.72454 1.75483 22.30301 22.33102 22.51986 22.55185 22.55606 22.59244 22.59419 22.59756 22.60983 22.61440 22.61700 22.66533 22.67469 22.68240 22.69523 22.70065 22.70709 22.71647 22.78346 22.79617 31.49378 31.63210 41.54004 41.54701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.491729 -0.214431 -0.088500 -0.126933 0.349586 -0.179927 0.412643 -0.174845 -0.557208 -0.378948 0.469024 -0.417656 -0.123127 -0.231851 -0.527781 -0.713363 0.264017 -0.687789 -0.408464 -0.395557 -0.233038 -0.698608 0.067901 -0.757168 0.267753 0.260028 0.207974 0.304575 0.240673 0.228689 0.255146 0.207625 0.227887 0.241098 0.230048 0.222788 0.214201 0.226031 0.237755 0.260117 0.234416 0.221776 0.215820 0.234999 0.350988 0.238469 0.263281 0.251618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.140741 -0.214431 -0.088500 -0.126933 0.349586 -0.179927 0.412643 0.092908 -0.089206 -0.074372 0.469024 -0.176983 -0.123127 -0.003161 -0.065010 -0.014330 0.264017 -0.024769 -0.170710 -0.135441 0.001378 -0.026012 0.067901 -0.003800 0.00000 -3.83761091e-01 1.20740627e+00 3.42860286e-01 3.98011731e+02 -2.03105366e+00 2.75355482e+02 1.71011545e+01 -4.52216793e-02 1.43744713e+02 -6.6529 -0.0006 0.0007 0.0008 3.2374 7.6582 15.0314 36.8229 40.4679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7694 36.7867 40.3683 51.4540 74.3803 78.6575 83.6128 103.2261 108.4222 124.5255 131.5514 139.6451 146.9447 156.4420 166.0104 200.3749 222.0775 228.1094 242.0470 249.2263 256.8707 280.1861 291.4517 293.1237 302.0033 327.1847 337.8005 378.6941 396.2266 403.1406 445.3510 451.1104 499.6814 508.0905 519.3040 537.1029 550.7827 561.1151 562.9412 620.4646 635.4563 642.7281 666.7859 723.7209 763.0646 777.2246 783.2009 785.2275 803.4873 813.6378 819.3409 829.3406 834.4249 883.5663 914.0022 926.4713 933.5038 956.5496 980.2704 985.6407 987.6974 999.5800 1003.5819 1006.8501 1038.5007 1044.1692 1055.6841 1058.3622 1066.5601 1078.8716 1086.9608 1096.0493 1129.7589 1143.6343 1165.0993 1181.6805 1183.9377 1205.7321 1233.5463 1239.4605 1242.3573 1265.5001 1270.4825 1274.1589 1277.8727 1310.7515 1315.2876 1348.0740 1355.0183 1363.3156 1370.5942 1375.9760 1380.6110 1384.8930 1387.1782 1415.6467 1421.5834 1438.6838 1448.7280 1452.9016 1453.8804 1458.9041 1462.5684 1470.9041 1472.6454 1474.3087 1475.8892 1487.0310 1488.8255 1568.9140 1573.0613 1588.8170 1596.5015 1604.2010 2979.0800 2979.6267 2981.6933 2986.7362 2995.9204 3002.2433 3067.3295 3068.7850 3072.1061 3074.3997 3080.1402 3081.1453 3086.2546 3090.1508 3104.1477 3106.7394 3120.7207 3121.0231 3122.3211 3141.5960 3146.7304 3162.4220 3183.1999 3578.0021 4.4421 4.5843 3.9955 6.7194 3.7610 3.3397 3.2006 2.9259 3.1093 1.6421 3.8598 2.7241 2.6907 3.1869 3.7379 2.3049 1.4926 1.5528 1.2883 2.3908 2.0251 3.0153 1.3262 3.1984 2.7281 4.5924 3.6567 3.2396 3.6948 3.0725 3.8173 3.7577 4.5820 3.8015 3.9281 4.2954 4.1437 3.7246 4.3588 3.6661 3.9608 4.2658 4.0719 5.0342 2.1202 1.2727 1.6370 1.5280 2.9661 2.2606 1.9274 4.0598 3.6463 3.1803 1.4029 3.0390 1.3461 2.2600 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