Gaussian 09 GINC-KIMIK2071 CBGUSER 000272489 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:17,15,16,12,13,14,18,8,9,7,11,6,10,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,11.3,13.3,14.1,17.1/rA:34OOO1NN1CCCCC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s1;s2s3s6;s9;s8;s11;s11;s13;s14;s15s16;s5s12;s6;s7;s7;s4;s8;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17053.inp" -scrdir="/scratch/" chk=000272489.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 000272489 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 7 9 10 34 10 6 8 22 18 7 10 19 20 21 12 23 24 11 25 26 13 14 18 27 28 15 29 16 30 17 31 17 32 33 1.4316 1.446 1.3776 0.9949 1.2047 1.4897 1.4943 1.0328 1.1557 1.5454 1.5281 1.1249 1.1127 1.1028 1.5412 1.1133 1.1177 1.5061 1.1112 1.1027 1.4016 1.4029 1.4513 1.1186 1.1153 1.3983 1.0886 1.3971 1.0902 1.3984 1.0896 1.3992 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 8 4 4 4 7 7 10 1 1 1 6 6 20 4 4 4 12 12 23 1 1 1 11 11 25 2 2 3 9 9 13 8 8 8 18 18 27 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 34 8 22 22 7 10 19 10 19 19 6 20 21 20 21 21 12 23 24 23 24 24 11 25 26 25 26 26 3 6 6 13 14 14 18 27 28 27 28 28 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 116.2869 112.8502 112.1385 108.8808 110.4684 110.3172 105.7666 113.2866 108.9205 109.7501 108.6389 111.123 101.7572 111.1716 111.5075 111.4144 109.4857 107.404 113.3395 108.9047 110.5222 109.78 106.8646 110.6651 101.4017 110.6646 111.2549 113.3419 108.8663 120.218 109.2588 130.4911 120.6847 119.4816 119.8292 110.9088 109.5767 110.7909 110.3699 109.9738 105.0692 119.9211 120.4212 119.656 120.0494 119.5939 120.3568 120.2036 119.8622 119.9341 120.0817 119.997 119.9205 119.9148 120.0702 120.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 5 5 18 18 12 12 15 15 -1 -2 180.0019 estimate D2E/DX2|estimate D2E/DX2 179.7784 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 9 9 9 7 7 7 34 34 8 8 8 22 22 22 6 6 6 22 22 22 4 4 4 10 10 10 19 19 19 4 4 7 7 19 19 4 4 4 23 23 23 24 24 24 1 1 25 25 26 26 9 9 14 14 9 9 13 13 11 11 29 29 11 11 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 9 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 20 21 11 25 26 3 6 7 10 19 7 10 19 12 23 24 12 23 24 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 18 27 28 18 27 28 18 27 28 13 14 13 14 13 14 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -76.8609 164.3322 47.8453 90.9993 -150.8813 -35.5017 4.1778 -177.6748 153.443 -88.9229 29.9629 30.8864 148.5205 -92.5937 167.8359 -69.7941 49.0057 -70.5123 51.8577 170.6574 -57.8912 54.8785 177.5396 -173.5625 -60.7929 61.8682 67.6185 -179.6118 -56.9507 82.764 -99.3411 -158.6695 19.2254 -39.1574 138.7376 178.6459 -59.2581 56.221 54.5447 176.6407 -67.8802 -63.0886 59.0074 174.4865 -124.5259 56.24 123.5478 -55.6863 0.472 -178.7621 -179.3535 0.1646 -0.1221 179.396 179.3419 -0.6289 0.1012 -179.8697 0.0065 179.8734 -179.5153 0.3516 0.0355 -179.6523 -179.9939 0.3183 0.1303 179.949 -179.7365 0.0821 -0.1512 -179.97 179.5369 -0.2819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9079 LenP2D= 29877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.87D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00153 0.00214 0.00274 0.00505 0.00643 0.00968 0.01131 0.01565 0.01940 0.01985 0.02049 0.02068 0.02100 0.02111 0.02119 0.02166 0.02263 0.02346 0.03923 0.04428 0.04767 0.04869 0.05012 0.05240 0.05604 0.05803 0.06024 0.06415 0.06663 0.06966 0.07556 0.07856 0.08679 0.11057 0.11454 0.11981 0.12395 0.13813 0.14100 0.15032 0.15316 0.15923 0.15987 0.15999 0.16017 0.16089 0.16250 0.16689 0.17770 0.18733 0.20031 0.21244 0.21921 0.22124 0.22692 0.23042 0.23628 0.23959 0.24930 0.26736 0.27371 0.28545 0.29383 0.30405 0.31678 0.31877 0.31921 0.32079 0.32135 0.32312 0.32498 0.32983 0.33477 0.34297 0.34445 0.34814 0.34825 0.34861 0.34884 0.34961 0.36799 0.37866 0.39039 0.41587 0.41625 0.42416 0.44445 0.44809 0.46034 0.46640 0.48351 0.49480 0.55493 0.69201 1.00737 RFO step: Lambda=-5.15054109D-08. 1 2 0.00081458 0.00000045 0.00000028 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.77310 2.80634 2.65070 1.88354 2.36099 2.79991 2.78976 1.95013 2.25538 2.93138 2.89883 2.10301 2.08296 2.09474 2.93320 2.10677 2.08360 2.87216 2.08629 2.09712 2.67823 2.68245 2.78177 2.08898 2.09402 2.67343 2.07399 2.66821 2.07319 2.67118 2.07044 2.67639 2.07047 2.07020 2.01670 1.90879 2.02471 1.89049 1.96161 1.90052 1.90252 1.95492 1.89369 1.92380 1.88734 1.96192 1.83748 1.93667 1.90371 1.92218 1.89896 1.89518 1.97102 1.90038 1.91391 1.90959 1.87309 1.99531 1.79479 1.90362 1.93583 1.93130 1.89668 2.12849 1.93736 2.21730 2.11299 2.09486 2.07533 1.96315 1.90232 1.92012 1.91567 1.89403 1.86606 2.10571 2.08683 2.09062 2.10550 2.08132 2.09636 2.09444 2.09362 2.09513 2.09482 2.09569 2.09262 2.09047 2.09700 2.09570 3.13016 3.14803 -1.53868 2.67408 0.62251 1.35664 -2.82665 -0.81560 0.03756 -3.09589 2.71570 -1.50446 0.58341 0.49137 2.55440 -1.64091 2.99392 -1.16264 0.91607 -1.10070 1.02591 3.10463 -0.87303 1.15806 -3.04225 -2.94161 -0.91052 1.17235 1.27797 -2.97412 -0.89125 1.35834 -1.77459 -2.85753 0.29272 -0.77094 2.37931 3.10853 -1.04597 0.99487 0.94741 3.07610 -1.16625 -1.10260 1.02609 3.06693 -1.98151 1.15965 2.28229 -0.85973 0.17592 -2.96610 3.13380 -0.01504 -0.00737 3.12698 -3.12595 0.01450 0.01522 -3.12751 -0.00423 3.13877 -3.13856 0.00444 -0.01147 -3.14152 3.13127 0.00121 0.00813 -3.13752 -3.13488 0.00266 -0.00034 -3.13788 3.12974 -0.00780 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00005 0.00004 0.00005 0.00009 0.00008 0.00008 -0.00005 -0.00001 0.00007 0.00006 0.00006 0.00003 0.00002 0.00002 -0.00013 -0.00012 -0.00013 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00016 -0.00012 -0.00016 -0.00013 -0.00017 -0.00013 0.00006 0.00006 0.00007 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00016 -0.00017 -0.00017 -0.00017 -0.00015 -0.00015 0.00002 0.00003 0.00002 0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00007 -0.00009 -0.00002 0.00000 -0.00003 0.00014 0.00005 0.00007 -0.00002 0.00001 -0.00008 0.00004 0.00002 0.00000 0.00008 -0.00009 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00006 0.00010 0.00003 0.00002 -0.00004 -0.00024 0.00005 0.00016 0.00007 0.00000 0.00019 -0.00006 0.00001 -0.00003 0.00001 -0.00013 0.00000 -0.00003 0.00001 -0.00012 -0.00004 0.00018 0.00018 -0.00004 -0.00003 0.00005 -0.00010 -0.00006 -0.00002 -0.00006 0.00008 -0.00020 0.00022 -0.00002 0.00008 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00006 0.00001 -0.00006 -0.00003 0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00006 -0.00008 0.00002 -0.00003 0.00004 -0.00001 -0.00041 0.00007 0.00019 0.00017 0.00035 -0.00044 -0.00032 -0.00041 0.00019 0.00018 -0.00051 -0.00048 -0.00061 -0.00065 -0.00062 -0.00074 -0.00057 -0.00075 -0.00053 -0.00042 -0.00060 -0.00038 -0.00013 -0.00011 -0.00028 0.00009 0.00011 -0.00006 -0.00004 -0.00002 -0.00020 0.00030 0.00029 0.00021 0.00020 0.00038 0.00037 0.00039 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-0.00002 -0.00003 0.00003 0.00001 0.00006 -0.00008 0.00002 -0.00002 0.00004 -0.00001 -0.00038 0.00010 0.00024 0.00020 0.00040 -0.00035 -0.00024 -0.00033 0.00015 0.00017 -0.00044 -0.00043 -0.00054 -0.00062 -0.00060 -0.00072 -0.00070 -0.00087 -0.00066 -0.00051 -0.00068 -0.00047 -0.00022 -0.00019 -0.00036 -0.00001 0.00002 -0.00015 -0.00013 -0.00010 -0.00027 0.00014 0.00016 0.00005 0.00007 0.00021 0.00023 0.00045 0.00045 0.00042 0.00056 0.00056 0.00053 0.00045 0.00045 0.00042 0.00029 0.00022 0.00020 0.00012 0.00033 0.00025 0.00008 0.00018 0.00015 0.00026 -0.00016 -0.00012 -0.00024 -0.00020 0.00002 0.00000 -0.00008 -0.00011 0.00014 -0.00002 0.00010 -0.00006 -0.00012 -0.00014 -0.00010 -0.00012 0.00004 0.00006 0.00020 0.00022 2.77302 2.80621 2.65068 1.88354 2.36097 2.80004 2.78982 1.95019 2.25536 2.93138 2.89875 2.10306 2.08298 2.09474 2.93328 2.10668 2.08360 2.87216 2.08627 2.09714 2.67825 2.68240 2.78175 2.08899 2.09401 2.67343 2.07400 2.66823 2.07319 2.67119 2.07043 2.67639 2.07047 2.07019 2.01658 1.90886 2.02482 1.89053 1.96165 1.90048 1.90230 1.95497 1.89382 1.92388 1.88734 1.96212 1.83742 1.93666 1.90368 1.92218 1.89883 1.89518 1.97099 1.90040 1.91378 1.90955 1.87326 1.99549 1.79476 1.90360 1.93585 1.93120 1.89662 2.12846 1.93732 2.21738 2.11280 2.09507 2.07531 1.96323 1.90228 1.92011 1.91565 1.89401 1.86606 2.10576 2.08684 2.09056 2.10547 2.08136 2.09635 2.09441 2.09364 2.09513 2.09487 2.09561 2.09265 2.09045 2.09704 2.09569 3.12978 3.14814 -1.53843 2.67428 0.62291 1.35629 -2.82689 -0.81593 0.03770 -3.09573 2.71526 -1.50488 0.58287 0.49076 2.55380 -1.64164 2.99323 -1.16351 0.91541 -1.10121 1.02523 3.10416 -0.87325 1.15787 -3.04261 -2.94162 -0.91050 1.17220 1.27785 -2.97422 -0.89152 1.35848 -1.77443 -2.85748 0.29279 -0.77073 2.37954 3.10898 -1.04552 0.99529 0.94797 3.07666 -1.16572 -1.10215 1.02655 3.06735 -1.98122 1.15987 2.28249 -0.85961 0.17624 -2.96585 3.13388 -0.01486 -0.00722 3.12724 -3.12611 0.01438 0.01499 -3.12770 -0.00421 3.13877 -3.13865 0.00433 -0.01133 -3.14155 3.13138 0.00115 0.00801 -3.13766 -3.13497 0.00255 -0.00030 -3.13782 3.12994 -0.00758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.003928 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.748919e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 7 9 10 34 10 6 8 22 18 7 10 19 20 21 12 23 24 11 25 26 13 14 18 27 28 15 29 16 30 17 31 17 32 33 1.4675 1.485 1.4027 0.9967 1.2494 1.4816 1.4763 1.032 1.1935 1.5512 1.534 1.1129 1.1023 1.1085 1.5522 1.1149 1.1026 1.5199 1.104 1.1097 1.4173 1.4195 1.4721 1.1054 1.1081 1.4147 1.0975 1.412 1.0971 1.4135 1.0956 1.4163 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 6 6 8 4 4 4 7 7 10 1 1 1 6 6 20 4 4 4 12 12 23 1 1 1 11 11 25 2 2 3 9 9 13 8 8 8 18 18 27 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 34 8 22 22 7 10 19 10 19 19 6 20 21 20 21 21 12 23 24 23 24 24 11 25 26 25 26 26 3 6 6 13 14 14 18 27 28 27 28 28 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 115.5483 109.3659 116.0073 108.317 112.3917 108.8917 109.0065 112.0087 108.5004 110.2258 108.1365 112.4096 105.2799 110.9629 109.0746 110.1326 108.8026 108.5858 112.931 108.884 109.6588 109.4116 107.3202 114.3228 102.8339 109.0694 110.9146 110.6555 108.6719 121.9533 111.0027 127.0422 121.0656 120.0267 118.9077 112.4802 108.995 110.015 109.7599 108.52 106.9174 120.648 119.5667 119.784 120.6364 119.2508 120.1128 120.0026 119.9555 120.0419 120.0242 120.074 119.8985 119.7752 120.1495 120.0749 -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 A57 5 18 12 15 -1 179.3449 -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 9 9 9 7 7 7 34 34 8 8 8 22 22 22 6 6 6 22 22 22 4 4 4 10 10 10 19 19 19 4 4 7 7 19 19 4 4 4 23 23 23 24 24 24 1 1 25 25 26 26 9 9 14 14 9 9 13 13 11 11 29 29 11 11 30 30 13 13 31 31 14 14 32 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 9 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 20 21 11 25 26 3 6 7 10 19 7 10 19 12 23 24 12 23 24 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 18 27 28 18 27 28 18 27 28 13 14 13 14 13 14 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -88.1596 153.2136 35.6672 77.7296 -161.9551 -46.7304 2.1518 -177.3816 155.5983 -86.199 33.4272 28.1537 146.3564 -94.0175 171.5392 -66.6146 52.4869 -63.0657 58.7805 177.882 -50.021 66.352 -174.3082 -168.542 -52.169 67.1708 73.2225 -170.4046 -51.0648 77.8274 -101.6766 -163.7242 16.7717 -44.1717 136.3243 178.1055 -59.9296 57.0018 54.2825 176.2474 -66.8212 -63.1741 58.7907 175.7221 -113.5324 66.4431 130.7657 -49.2588 10.0793 -169.9453 179.5536 -0.8617 -0.4222 179.1625 -179.1038 0.8311 0.8722 -179.1929 -0.2425 179.8383 -179.8263 0.2545 -0.657 -179.9961 179.4087 0.0696 0.4657 -179.7666 -179.6152 0.1525 -0.0194 -179.7873 179.3208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:17,15,16,12,13,14,18,8,9,7,11,6,10,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,11.3,13.3,14.1,17.1/rA:34OOO1NN1CCCCC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s1;s2s3s6;s9;s8;s11;s11;s13;s14;s15s16;s5s12;s6;s7;s7;s4;s8;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.806786 0.000000 4.286999 2.240463 0.000000 2.898439 2.996049 3.270024 0.000000 7.298918 5.807009 7.321992 4.840509 0.000000 2.456089 2.371019 2.485352 1.489733 5.933425 0.000000 1.431572 3.679570 2.889899 2.491285 7.236989 1.545444 0.000000 4.045342 3.105401 4.226130 1.494250 3.470747 2.475851 3.782851 0.000000 1.446000 5.302422 5.198854 3.753194 7.595582 3.133752 2.444141 4.527591 0.000000 3.774465 1.377646 1.204671 2.406556 6.356573 1.528101 2.501002 3.176970 4.518998 0.000000 2.428208 5.134302 5.626913 3.534371 6.485262 3.223092 3.242857 3.802583 1.506053 4.688077 0.000000 5.064939 4.258967 5.182486 2.446608 2.607035 3.790544 4.926254 1.541240 5.702410 4.321655 4.968913 0.000000 3.548720 4.976387 5.897812 4.149275 6.502540 3.616870 3.976718 4.072447 2.527231 4.860455 1.401553 5.390721 0.000000 2.968524 5.707776 6.253618 3.522275 5.776895 3.792458 3.947330 3.582689 2.513142 5.292154 1.402879 4.374044 2.426617 0.000000 4.705738 5.416993 6.728547 4.669781 5.816572 4.440555 5.109706 4.130350 3.809011 5.589200 2.423786 5.276749 1.398307 2.796860 0.000000 4.286117 6.095122 7.042116 4.124715 4.995882 4.584939 5.087006 3.650840 3.799794 5.968109 2.425456 4.236616 2.799635 1.397097 2.421733 0.000000 5.004894 5.960508 7.257786 4.659636 5.016759 4.867460 5.581307 3.928601 4.306855 6.101978 2.800909 4.721609 2.424487 2.422654 1.398385 1.399192 0.000000 6.273279 5.011864 6.329126 3.743890 1.155742 4.927819 6.183219 2.465406 6.697559 5.392765 5.717056 1.451298 5.894287 5.038897 5.431408 4.492542 4.713930 0.000000 2.790742 2.482495 3.251418 2.193103 5.871166 1.124902 2.197437 2.596744 2.916075 2.167779 2.685159 4.104351 2.695297 3.479903 3.490599 4.126178 4.131000 4.997186 0.000000 1.984123 4.105478 2.785222 2.731941 7.564651 2.210771 1.112733 4.195805 3.297169 2.774512 4.163677 5.078740 5.026663 4.643160 6.110314 5.799560 6.444621 6.450515 3.135289 0.000000 2.099040 3.892112 2.985854 3.456845 8.090013 2.202075 1.102812 4.626193 2.655360 2.777636 3.647437 5.886367 4.145593 4.626486 5.394227 5.771221 6.096399 7.078802 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13231 0.85944 0.94173 0.88423 1.00020 1.14526 1.29658 0.16592 0.35608 0.45456 1.13232 0.85942 0.95025 0.87746 1.10450 1.13705 1.22493 0.32363 0.37314 0.44534 1.13245 0.85922 0.97551 0.82614 1.17629 1.15921 1.07705 0.34463 0.39165 0.24752 1.15943 0.83086 0.83634 0.80960 1.15500 0.95759 0.90736 0.37916 0.17554 0.12617 1.16034 0.82968 0.94604 0.71958 0.83721 0.86387 1.05111 0.21260 0.21033 0.16407 1.17432 0.81395 0.73151 0.60079 0.87071 0.88102 0.85968 0.10503 0.06769 0.02102 1.17438 0.81411 0.74378 0.63119 0.78667 0.92751 0.88728 0.10397 0.23340 0.11994 1.17433 0.81420 0.72911 0.66786 0.94158 0.89091 0.79302 0.20865 0.12001 0.03057 1.17435 0.81407 0.74173 0.68667 0.80651 0.89865 0.91217 0.11493 0.21967 0.10971 1.17462 0.81385 0.81214 0.20408 0.87749 0.75933 0.81599 0.13480 0.12513 0.10064 1.17437 0.81393 0.76130 0.34996 0.77009 0.92659 0.90790 0.21385 -0.23753 -0.15532 1.17423 0.81421 0.72718 0.63976 0.94117 0.91196 0.84443 0.18748 0.13032 0.08040 1.17436 0.81402 0.75166 0.54550 0.76417 0.92959 0.93600 0.25507 0.12881 0.15148 1.17435 0.81401 0.75248 0.53352 0.76227 0.94507 0.92345 0.24074 0.20920 0.01104 1.17439 0.81412 0.75649 0.51465 0.75335 0.94692 0.92032 0.23637 0.13300 -0.02886 1.17438 0.81409 0.75537 0.52152 0.75288 0.93391 0.93566 0.24462 0.03274 0.07420 1.17439 0.81413 0.75605 0.53121 0.75401 0.91927 0.94675 0.23467 -0.02328 0.13152 1.17461 0.81375 0.78376 0.31410 0.79249 0.81301 0.93671 0.20792 0.19489 0.13473 0.50652 0.23443 0.50810 0.23420 0.51595 0.27825 0.49841 0.21230 0.51082 0.24554 0.50612 0.22598 0.51155 0.25502 0.51737 0.28496 0.49706 0.23636 0.50184 0.26182 0.51968 0.23371 0.51726 0.22228 0.51821 0.24641 0.51810 0.24320 0.51725 0.24067 0.47091 0.15122 -2.8263 -1.2482 -2.0485 3.7071 -107.6800 -98.2133 -129.3715 -2.0342 -4.5159 7.1016 4.0750 13.5416 -17.6166 -2.0342 -4.5159 7.1016 27.6506 -64.4769 -74.0755 6.8417 -38.9710 -26.3217 -97.0371 -36.9291 9.7116 7.9021 -2622.8568 -714.7764 -3397.7065 -171.5761 17.6380 -64.2243 -21.2777 -180.6044 -67.7257 -498.6555 -1115.1224 -568.6712 31.1051 -26.9842 -34.5907 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 0 232.15069999999992 AuxInfo=1/0/N:17,15,16,12,13,14,18,8,9,7,11,6,10,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,11.3,13.3,14.1,17.1/rA:34OOO1NN1CCCCC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s1;s2s3s6;s9;s8;s11;s11;s13;s14;s15s16;s5s12;s6;s7;s7;s4;s8;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.918529 0.000000 4.263327 2.320224 0.000000 2.841102 3.041438 3.345247 0.000000 7.315673 6.017398 7.568755 4.911710 0.000000 2.509048 2.421379 2.494625 1.481649 6.056514 0.000000 1.467460 3.738006 2.840998 2.467771 7.313929 1.551219 0.000000 4.044081 3.181966 4.326261 1.476277 3.554405 2.508564 3.792677 0.000000 1.485050 5.606364 5.269731 3.842916 7.836556 3.318806 2.497701 4.736067 0.000000 3.817275 1.402691 1.249383 2.455368 6.548456 1.533993 2.503904 3.243162 4.690286 0.000000 2.524820 5.347976 5.654303 3.772907 6.994532 3.355400 3.228129 4.199084 1.519883 4.784134 0.000000 4.948997 4.410432 5.357332 2.459543 2.665495 3.831613 4.904055 1.552183 5.774092 4.454285 5.330502 0.000000 3.579514 5.222885 5.811062 4.465219 7.438128 3.724090 3.828413 4.707278 2.557684 4.895761 1.417259 6.037137 0.000000 3.176233 5.786680 6.356839 3.768510 6.063894 3.885780 4.046626 3.836654 2.546409 5.375053 1.419490 4.672191 2.443065 0.000000 4.780650 5.546833 6.618681 5.054347 7.051817 4.498418 4.970653 4.876919 3.858438 5.561141 2.460532 6.157449 1.414717 2.824740 0.000000 4.481036 6.072846 7.095297 4.440561 5.572712 4.625239 5.134405 4.031590 3.848621 5.979682 2.459930 4.814678 2.824287 1.411955 2.447911 0.000000 5.147687 5.960551 7.215780 5.041478 6.126985 4.897177 5.528066 4.560922 4.363818 6.065724 2.844010 5.589779 2.449364 2.449629 1.413528 1.416287 0.000000 6.228944 5.196761 6.540330 3.781244 1.193498 5.011857 6.212559 2.514663 6.865679 5.554951 6.168019 1.472052 6.723070 5.326372 6.540147 5.082035 5.748225 0.000000 2.887914 2.554607 3.251380 2.160922 6.026586 1.112867 2.199634 2.649930 3.189338 2.157408 2.797385 4.154704 2.836003 3.408204 3.466754 3.941787 3.968844 5.107750 0.000000 2.054493 4.034235 2.577300 2.756171 7.651186 2.176876 1.102254 4.210319 3.349871 2.663416 4.244607 5.092229 4.926580 4.941731 6.060988 6.066438 6.557301 6.497125 3.097304 0.000000 2.132161 3.980715 2.983716 3.431030 8.172653 2.195159 1.108490 4.630747 2.624058 2.806879 3.397305 5.875947 3.668695 4.505045 4.896793 5.546739 5.712779 7.116724 2.485644 1.797590 0.000000 2.260038 4.026738 4.022767 1.031966 5.222642 2.054579 2.430279 2.098817 3.321351 3.277906 3.425137 2.718862 4.405705 3.297985 5.115577 4.189382 5.022825 4.078195 2.666035 2.700328 3.487729 0.000000 4.089396 3.743386 5.040573 2.169057 3.573311 2.880514 4.073163 1.114857 4.433973 3.868482 3.582767 2.194651 4.013524 3.043127 3.983443 2.991631 3.502037 2.735987 2.613157 4.715977 4.800318 2.501277 0.000000 4.755110 2.439970 4.051509 2.109207 3.661477 2.708145 4.196984 1.102596 5.427210 2.938497 4.845891 2.182335 5.082117 4.653685 5.134185 4.700027 4.944843 2.795120 2.761553 4.589943 4.889733 2.990728 1.786208 0.000000 2.037789 6.618405 6.183843 4.547254 8.295599 4.263287 3.347578 5.422656 1.104017 5.663061 2.174143 6.256724 3.342159 2.794026 4.542227 4.154082 4.868764 7.336074 4.219031 4.006223 3.554929 3.829957 5.092214 6.234088 0.000000 2.124566 5.768867 5.247185 4.517713 8.719230 3.664227 2.664994 5.478217 1.109749 4.813920 2.175210 6.643758 2.655839 3.460491 4.065873 4.630954 4.873582 7.749665 3.477157 3.503855 2.316334 4.152498 5.215856 6.021921 1.798577 0.000000 5.305104 4.355901 5.067886 2.694662 3.214952 4.047314 5.073477 2.179044 6.333161 4.358410 6.085869 1.105439 6.795100 5.577261 7.024791 5.843192 6.579559 2.118778 4.590221 5.038824 6.066514 3.066559 3.100871 2.497756 6.837496 7.137317 0.000000 4.650146 5.203979 5.843285 2.687871 3.197854 4.132856 4.912753 2.194211 5.466206 5.005031 5.132513 1.108110 6.055543 4.331519 6.279354 4.627381 5.637004 2.105016 4.501016 5.073403 5.948543 2.507464 2.577941 3.099243 5.765737 6.435489 1.778427 0.000000 3.785165 5.284368 5.631415 4.938365 8.314246 3.911855 3.802613 5.367984 2.765048 4.874644 2.179032 6.780446 1.097507 3.438526 2.179096 3.921777 3.442252 7.556361 3.078261 4.875111 3.328581 4.948703 4.820481 5.625822 3.621498 2.403131 7.432103 6.853045 0.000000 3.072347 6.239877 6.593048 3.763168 6.013394 4.178252 4.179466 3.947169 2.739749 5.698835 2.177254 4.469712 3.435617 1.097083 3.921786 2.179797 3.444709 5.214111 3.975590 4.896452 4.814851 3.047586 3.325779 4.922044 2.663783 3.805488 5.332192 3.887873 4.342666 0.000000 5.665542 5.836236 7.032641 5.854788 7.689789 5.152657 5.678264 5.625367 4.735530 6.004181 3.450780 6.964840 2.179392 3.920353 1.095630 3.441904 2.179249 7.261464 4.061142 6.769007 5.449971 6.035108 4.771527 5.704252 5.465792 4.750679 7.796631 7.196740 2.506966 5.017380 0.000000 5.216049 6.706339 7.819170 4.896656 5.099499 5.352736 5.935420 4.279310 4.723490 6.685024 3.451451 4.731870 3.919914 2.178190 3.440489 1.095644 2.180204 4.761595 4.772701 6.782088 6.465467 4.600145 3.241912 5.000235 4.888373 5.596230 5.817596 4.453933 5.017391 2.511412 4.347144 0.000000 6.209694 6.518830 8.006730 5.832996 6.119295 5.760854 6.528719 5.130449 5.459302 6.815396 3.939510 6.052289 3.443056 3.442301 2.180297 2.181982 1.095501 5.950406 4.807480 7.544889 6.713547 5.893201 4.043028 5.396434 5.944106 5.949500 7.070321 6.177713 4.347894 4.350000 2.512261 2.511429 0.000000 5.739012 0.996724 2.397697 3.883875 6.601693 3.292055 4.459054 4.032833 6.484777 1.971856 6.303534 5.106176 6.128287 6.780465 6.443194 7.058705 6.899423 5.834785 3.506592 4.594531 4.616797 4.873557 4.670762 3.200349 7.500920 6.569356 4.885617 5.955900 6.097246 7.219170 6.643940 7.679132 7.411392 0.000000 0.3791270 0.3427256 0.2300984 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8999 LenP2D= 29343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.09D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.730144461612 -838.727434152994 0.002710308619 -838.930963704110 -0.203529551116 -838.867378435553 0.063585268556 -839.016846187989 -0.149467752436 -839.027073500154 -0.010227312164 -839.027534898646 -0.000461398492 -839.027747249341 -0.000212350695 -839.027761602931 -0.000014353590 -839.027677329889 0.000084273041 -839.027677440259 -0.000000110369 -839.027677680259 -0.000000240001 -839.027677855517 -0.000000175257 -839.027677881039 -0.000000025523 -839.027677883989 -0.000000002949 -839.027677884036 -0.000000000047 -839.027677884130 -0.000000000094 -839.027677884106 0.000000000024 -839.027677884 18 8.357311047184e+02 -4.599955078678e+03 1.604297726440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11195034e+00 -4.91082268e-01 -8.05955078e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003128836 0.018785228 -0.004016878 0.005493215 -0.019857279 0.023381017 0.025887087 0.027318259 -0.060886115 -0.006411680 -0.011598003 0.006334893 0.011791849 -0.031913106 0.078473747 0.004144787 0.001441551 -0.007857776 0.013699298 0.009440946 -0.001595911 0.005989617 -0.001922750 -0.007092614 -0.012949060 0.009765329 0.001278669 -0.028566975 -0.019272620 0.039646516 -0.006977669 -0.003832338 -0.010402939 0.004583085 0.009573228 -0.009785496 -0.000922058 -0.003517916 -0.002363079 -0.000781153 0.007597542 -0.000661248 -0.000572020 -0.011712299 0.004027372 0.000607964 0.008928047 0.007056459 -0.000154235 -0.004853190 0.011113427 -0.008675875 0.031147437 -0.064494151 0.005035266 0.006952906 -0.002091176 0.004449747 -0.010132412 0.000687376 0.000997585 -0.003955990 -0.002704285 -0.000578232 0.000410024 -0.001120213 0.001127196 0.001918045 -0.001147018 -0.004565165 0.008748650 0.000027766 -0.002086168 -0.006790349 0.001838776 -0.000842094 -0.004879772 -0.000793816 -0.006138306 -0.003960508 0.002938799 0.000455896 -0.004887711 0.001349409 -0.000441114 -0.003160256 -0.004791882 -0.000558682 0.003928964 -0.001494507 0.000179819 -0.004008310 0.001265821 0.000244191 0.002775773 0.003181468 0.000333770 -0.001165758 0.003722555 -0.000671050 0.002688637 -0.003024964 0.078473747 0.015399420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.043331438534 -839.043356123641 -0.000024685107 -839.043355952632 0.000000171010 -839.043356287839 -0.000000335207 -839.043356366704 -0.000000078865 -839.043356379834 -0.000000013130 -839.043356380392 -0.000000000558 -839.043356380429 -0.000000000038 -839.043356380474 -0.000000000045 -839.043356380 9 8.349228024233e+02 -4.533495372381e+03 1.571550997996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13241 0.85938 0.94641 0.90302 0.97611 1.12643 1.30102 0.18896 0.35794 0.47075 1.13238 0.85935 0.95494 0.89115 1.10971 1.14138 1.19082 0.33414 0.38384 0.42256 1.13255 0.85914 0.97877 0.85044 1.16874 1.14454 1.06025 0.37728 0.41038 0.24221 1.15933 0.83100 0.82819 0.78641 1.16608 0.94633 0.93583 0.38806 0.16101 0.14072 1.16044 0.82963 0.95303 0.74634 0.83433 0.82904 1.04707 0.22499 0.22876 0.16868 1.17432 0.81400 0.73282 0.59282 0.87007 0.86263 0.88007 0.08923 0.05966 0.04440 1.17440 0.81410 0.74192 0.64162 0.83517 0.86578 0.88886 0.12102 0.18055 0.12349 1.17432 0.81424 0.73132 0.65001 0.93704 0.89766 0.79619 0.19914 0.11392 0.04149 1.17440 0.81407 0.74129 0.69757 0.74302 0.93899 0.91186 0.09256 0.22247 0.12930 1.17473 0.81388 0.81450 0.23291 0.83806 0.75267 0.81712 0.14105 0.13897 0.07836 1.17441 0.81398 0.75972 0.37356 0.77208 0.91053 0.90213 0.21153 -0.21048 -0.16114 1.17425 0.81421 0.72914 0.63849 0.94337 0.91546 0.83267 0.18359 0.12580 0.08694 1.17441 0.81405 0.75253 0.55416 0.76098 0.91424 0.93205 0.25368 0.08715 0.17296 1.17440 0.81405 0.75324 0.54983 0.75780 0.93711 0.91369 0.24372 0.20603 0.00949 1.17442 0.81415 0.75655 0.52293 0.75343 0.93843 0.91004 0.24019 0.14695 -0.03847 1.17442 0.81414 0.75584 0.53027 0.75131 0.91701 0.93428 0.24449 0.00702 0.10699 1.17443 0.81417 0.75675 0.53837 0.75001 0.91325 0.93555 0.23421 0.00846 0.10644 1.17468 0.81381 0.78805 0.33938 0.77994 0.78184 0.93454 0.21318 0.21009 0.11447 0.51098 0.23134 0.51052 0.22338 0.51323 0.28929 0.49494 0.21458 0.51174 0.25914 0.51284 0.22427 0.51357 0.25169 0.51446 0.29090 0.50202 0.22841 0.50474 0.25859 0.51563 0.24887 0.51503 0.24071 0.51527 0.25340 0.51505 0.24770 0.51493 0.24865 0.47151 0.14851 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262431 -0.420277 -0.224289 -0.342962 -0.022303 -0.120026 -0.386916 -0.355334 -0.465520 0.197757 0.453686 -0.443926 -0.416217 -0.359356 -0.218626 -0.235767 -0.231640 -0.149980 0.257678 0.266107 0.197483 0.290487 0.229116 0.262897 0.234735 0.194641 0.269570 0.236670 0.235497 0.244265 0.231336 0.237242 0.236422 0.379980 0.00000 -1.27286138e+00 -6.53795310e-01 -7.65563864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2353 -1.6618 -1.9459 4.1249 -107.9893 -98.0088 -131.7188 -3.1040 -6.5806 0.8022 4.5830 14.5635 -19.1465 -3.1040 -6.5806 0.8022 19.7101 -70.9592 -74.3941 2.8172 -45.5667 -40.2238 -112.3685 -55.5094 2.4610 -7.9464 -3082.8847 -946.1886 -3281.7226 -295.3541 -98.4627 -178.7787 -141.5922 -303.4066 -333.7805 -579.9217 -1197.1343 -634.5717 -78.6914 -67.0888 -117.5107 0 -839.0433564 4.538E-9 1.759E-5 3.4073223,10.8276245,-14.2349468,-2.3077135,-4.892484,0.5963884 C01 [X(C13H16N2O3)] -1.2728614 -0.6537953 -0.7655639 @ -0.000023085 -0.000014545 -0.000024530 -0.000004618 0.000004725 -0.000011415 -0.000001366 -0.000008913 0.000010322 0.000036886 0.000004056 -0.000003210 -0.000009377 0.000000880 -0.000019104 -0.000000846 -0.000060982 -0.000057437 -0.000045373 0.000015640 0.000040026 -0.000020931 -0.000044199 0.000014200 0.000032102 -0.000004701 0.000003882 -0.000009038 0.000020335 0.000028068 -0.000005835 0.000044997 0.000037420 -0.000008179 -0.000003347 0.000026629 0.000003237 0.000009950 -0.000003816 0.000015277 -0.000014672 -0.000017810 -0.000001163 -0.000005665 -0.000004506 -0.000022631 -0.000021584 -0.000000541 0.000006079 0.000006841 0.000004911 0.000018750 0.000035987 0.000001582 -0.000004581 -0.000011643 0.000010089 -0.000003707 -0.000003857 -0.000011237 0.000006349 0.000004703 0.000000535 -0.000017114 0.000022988 -0.000013474 0.000014604 0.000028401 -0.000012104 0.000007223 0.000006143 0.000004417 0.000009643 -0.000014354 -0.000013240 -0.000003314 -0.000010421 -0.000006462 0.000006258 0.000005657 -0.000005716 -0.000000020 -0.000000296 -0.000000240 0.000007250 -0.000010552 0.000005324 0.000002269 -0.000001363 0.000001806 0.000002652 0.000003745 0.000007761 0.000007542 0.000011711 -0.000003704 -0.000001170 0.000009271 0.000003036 0.000006230 -0.000004934 0.000008537 232.15069999999992 AuxInfo=1/0/N:17,15,16,12,13,14,18,8,9,7,11,6,10,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,11.3,13.3,14.1,17.1/rA:34OOO1NN1CCCCC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s1;s2s3s6;s9;s8;s11;s11;s13;s14;s15s16;s5s12;s6;s7;s7;s4;s8;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000272489 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:17,15,16,12,13,14,18,8,9,7,11,6,10,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,11.3,13.3,14.1,17.1/rA:34OOO1NN1CCCCC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s1;s2s3s6;s9;s8;s11;s11;s13;s14;s15s16;s5s12;s6;s7;s7;s4;s8;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19500.inp" -scrdir="/scratch/" chk=000272489-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 000272489 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000292 0.000064 0.084243 0.023053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.9781991897 212 496 212 66 66 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 34 34 34 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 0 232.15069999999992 AuxInfo=1/0/N:17,15,16,12,13,14,18,8,9,7,11,6,10,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,11.3,13.3,14.1,17.1/rA:34OOO1NN1CCCCC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s1;s2s3s6;s9;s8;s11;s11;s13;s14;s15s16;s5s12;s6;s7;s7;s4;s8;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.918530 0.000000 4.263327 2.320224 0.000000 2.841103 3.041437 3.345246 0.000000 7.315674 6.017398 7.568755 4.911711 0.000000 2.509049 2.421380 2.494625 1.481648 6.056514 0.000000 1.467461 3.738006 2.840997 2.467771 7.313929 1.551219 0.000000 4.044081 3.181966 4.326260 1.476277 3.554404 2.508565 3.792677 0.000000 1.485049 5.606365 5.269730 3.842915 7.836555 3.318806 2.497702 4.736066 0.000000 3.817275 1.402691 1.249383 2.455367 6.548457 1.533993 2.503904 3.243162 4.690286 0.000000 2.524820 5.347976 5.654303 3.772907 6.994532 3.355400 3.228129 4.199085 1.519883 4.784135 0.000000 4.948998 4.410431 5.357331 2.459543 2.665495 3.831613 4.904056 1.552183 5.774092 4.454285 5.330502 0.000000 3.579514 5.222886 5.811062 4.465219 7.438128 3.724091 3.828414 4.707278 2.557684 4.895762 1.417259 6.037137 0.000000 3.176234 5.786681 6.356839 3.768511 6.063895 3.885780 4.046626 3.836655 2.546408 5.375053 1.419489 4.672192 2.443065 0.000000 4.780650 5.546832 6.618680 5.054346 7.051817 4.498418 4.970653 4.876918 3.858437 5.561141 2.460532 6.157449 1.414717 2.824739 0.000000 4.481037 6.072847 7.095297 4.440562 5.572711 4.625240 5.134406 4.031590 3.848621 5.979682 2.459931 4.814679 2.824287 1.411955 2.447911 0.000000 5.147688 5.960552 7.215780 5.041478 6.126985 4.897178 5.528067 4.560921 4.363818 6.065724 2.844011 5.589779 2.449364 2.449629 1.413527 1.416287 0.000000 6.228945 5.196761 6.540330 3.781244 1.193498 5.011857 6.212560 2.514662 6.865678 5.554951 6.168020 1.472052 6.723070 5.326373 6.540147 5.082036 5.748225 0.000000 2.887915 2.554608 3.251380 2.160922 6.026586 1.112868 2.199635 2.649930 3.189337 2.157408 2.797385 4.154704 2.836002 3.408204 3.466752 3.941787 3.968843 5.107751 0.000000 2.054493 4.034235 2.577299 2.756170 7.651185 2.176875 1.102253 4.210319 3.349871 2.663416 4.244607 5.092229 4.926581 4.941731 6.060987 6.066438 6.557301 6.497124 3.097304 0.000000 2.132162 3.980715 2.983715 3.431029 8.172653 2.195159 1.108490 4.630748 2.624059 2.806879 3.397305 5.875947 3.668695 4.505045 4.896792 5.546739 5.712779 7.116724 2.485644 1.797591 0.000000 2.260038 4.026738 4.022766 1.031966 5.222642 2.054578 2.430279 2.098818 3.321350 3.277906 3.425137 2.718862 4.405705 3.297985 5.115576 4.189382 5.022825 4.078196 2.666034 2.700327 3.487729 0.000000 4.089397 3.743386 5.040572 2.169057 3.573311 2.880514 4.073163 1.114856 4.433972 3.868481 3.582768 2.194651 4.013524 3.043128 3.983443 2.991632 3.502038 2.735986 2.613157 4.715976 4.800317 2.501277 0.000000 4.755110 2.439969 4.051509 2.109207 3.661478 2.708145 4.196983 1.102596 5.427209 2.938496 4.845891 2.182335 5.082117 4.653686 5.134185 4.700028 4.944843 2.795121 2.761553 4.589942 4.889732 2.990728 1.786208 0.000000 2.037789 6.618405 6.183842 4.547255 8.295599 4.263287 3.347579 5.422656 1.104018 5.663061 2.174142 6.256724 3.342159 2.794026 4.542227 4.154082 4.868764 7.336074 4.219031 4.006223 3.554930 3.829956 5.092214 6.234088 0.000000 2.124566 5.768867 5.247184 4.517712 8.719230 3.664227 2.664994 5.478216 1.109750 4.813920 2.175210 6.643758 2.655839 3.460491 4.065873 4.630954 4.873582 7.749665 3.477156 3.503855 2.316333 4.152497 5.215856 6.021920 1.798578 0.000000 5.305105 4.355901 5.067886 2.694662 3.214953 4.047314 5.073477 2.179045 6.333161 4.358410 6.085869 1.105439 6.795100 5.577262 7.024791 5.843192 6.579560 2.118778 4.590222 5.038824 6.066514 3.066560 3.100870 2.497757 6.837496 7.137317 0.000000 4.650147 5.203980 5.843285 2.687871 3.197854 4.132856 4.912754 2.194212 5.466206 5.005031 5.132513 1.108110 6.055543 4.331519 6.279354 4.627381 5.637004 2.105016 4.501017 5.073403 5.948544 2.507465 2.577941 3.099244 5.765737 6.435489 1.778428 0.000000 3.785165 5.284367 5.631414 4.938364 8.314245 3.911855 3.802614 5.367983 2.765048 4.874644 2.179032 6.780445 1.097507 3.438526 2.179095 3.921778 3.442251 7.556361 3.078260 4.875111 3.328581 4.948703 4.820481 5.625821 3.621499 2.403131 7.432103 6.853045 0.000000 3.072347 6.239877 6.593047 3.763168 6.013394 4.178252 4.179466 3.947169 2.739748 5.698835 2.177254 4.469712 3.435616 1.097083 3.921786 2.179798 3.444710 5.214111 3.975590 4.896451 4.814851 3.047586 3.325779 4.922044 2.663783 3.805487 5.332192 3.887872 4.342666 0.000000 5.665543 5.836236 7.032640 5.854788 7.689790 5.152657 5.678264 5.625367 4.735530 6.004181 3.450781 6.964840 2.179392 3.920353 1.095630 3.441904 2.179250 7.261464 4.061141 6.769007 5.449971 6.035108 4.771528 5.704252 5.465792 4.750678 7.796632 7.196740 2.506966 5.017380 0.000000 5.216050 6.706339 7.819169 4.896656 5.099499 5.352736 5.935420 4.279309 4.723489 6.685024 3.451451 4.731870 3.919913 2.178190 3.440489 1.095644 2.180204 4.761595 4.772700 6.782088 6.465467 4.600144 3.241912 5.000235 4.888373 5.596230 5.817596 4.453932 5.017391 2.511413 4.347145 0.000000 6.209695 6.518830 8.006730 5.832996 6.119295 5.760854 6.528719 5.130448 5.459302 6.815396 3.939510 6.052289 3.443056 3.442301 2.180297 2.181982 1.095501 5.950406 4.807479 7.544888 6.713546 5.893201 4.043028 5.396434 5.944106 5.949499 7.070321 6.177713 4.347893 4.350000 2.512262 2.511430 0.000000 5.739012 0.996724 2.397698 3.883875 6.601694 3.292056 4.459054 4.032833 6.484777 1.971856 6.303535 5.106176 6.128288 6.780465 6.443194 7.058705 6.899423 5.834785 3.506592 4.594531 4.616797 4.873556 4.670762 3.200348 7.500921 6.569355 4.885617 5.955901 6.097246 7.219170 6.643940 7.679131 7.411391 0.000000 C13H16N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:17,15,16,12,13,14,18,8,9,7,11,6,10,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,11.3,13.3,14.1,17.1/rA:34OOO1NN1CCCCC3C3CC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s4;s1;s2s3s6;s9;s8;s11;s11;s13;s14;s15s16;s5s12;s6;s7;s7;s4;s8;s8;s9;s9;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791270 0.3427256 0.2300984 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= 9870 NPrTT= 50512 LenC2= 8999 LenP2D= 29343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.09D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.751644935747 -838.707034703629 0.044610232118 -838.914204363419 -0.207169659790 -838.940208556314 -0.026004192895 -839.039167840926 -0.098959284612 -839.042254641692 -0.003086800766 -839.042822908613 -0.000568266921 -839.043066128135 -0.000243219522 -839.043085360602 -0.000019232466 -839.043345528103 -0.000260167502 -839.043346026130 -0.000000498027 -839.043346044197 -0.000000018067 -839.043346262060 -0.000000217863 -839.043346289545 -0.000000027485 -839.043346293587 -0.000000004042 -839.043346293708 -0.000000000121 -839.043346293732 -0.000000000024 -839.043346293732 -0.000000000001 -839.043346294 18 8.349228390603e+02 -4.533495228742e+03 1.571550844199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736070. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 2.80D+02 5.67D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.03D+02 2.55D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 3.54D-01 7.48D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.84D-04 1.58D-03. 71 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.67D-08 3.41D-05. 5 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 4.37D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.22D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.568 13.320 181.925 -2.192 11.916 142.820 195.046 40.043 342.582 -10.396 40.692 287.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2454.900S 2018-03-14T14:46:15.000+01:00 -18.82278 -18.78258 -18.77905 -14.01225 -13.99924 -10.04678 -9.96268 -9.95833 -9.95720 -9.94855 -9.94536 -9.93734 -9.93041 -9.92406 -9.92309 -9.92286 -9.92244 -9.92215 -1.02802 -0.94895 -0.94668 -0.84566 -0.83413 -0.79373 -0.73598 -0.71365 -0.69136 -0.68569 -0.64310 -0.60239 -0.58605 -0.56269 -0.54577 -0.53079 -0.48195 -0.47487 -0.47054 -0.45875 -0.44135 -0.43686 -0.42893 -0.42332 -0.41940 -0.41347 -0.39877 -0.39031 -0.38788 -0.37618 -0.37011 -0.35983 -0.35138 -0.34383 -0.33356 -0.33046 -0.32244 -0.31524 -0.29924 -0.29020 -0.28693 -0.28494 -0.27894 -0.25069 -0.24383 -0.24131 -0.22622 -0.18882 -0.06649 -0.06189 -0.05555 -0.01218 -0.00719 0.02697 0.03938 0.06493 0.07036 0.08197 0.08495 0.09325 0.10127 0.10804 0.11080 0.11957 0.12039 0.12768 0.13318 0.13992 0.14130 0.14591 0.14936 0.15394 0.16695 0.17653 0.17883 0.18741 0.19240 0.20425 0.20758 0.21531 0.22207 0.22433 0.23723 0.24679 0.25606 0.25821 0.26991 0.28136 0.29045 0.29824 0.30047 0.30619 0.31326 0.31990 0.32703 0.33761 0.33977 0.34497 0.35483 0.36191 0.36584 0.37502 0.37699 0.38765 0.39468 0.39951 0.40502 0.41544 0.42709 0.42898 0.43872 0.45511 0.45749 0.46350 0.47499 0.48117 0.48622 0.50214 0.51566 0.53071 0.54355 0.57069 0.59153 0.59458 0.59886 0.60492 0.62457 0.63173 0.65426 0.65624 0.68579 0.70814 0.70950 0.72287 0.73241 0.76182 0.78421 0.79936 0.81128 0.83231 0.85147 0.86845 0.88092 0.89186 0.89927 0.90811 0.93863 0.94529 0.95079 0.96315 0.98030 1.00347 1.01413 1.02333 1.04045 1.07412 1.10111 1.11332 1.12227 1.13599 1.15012 1.17157 1.20747 1.22728 1.23007 1.23734 1.28167 1.28868 1.31393 1.33620 1.44909 1.48451 1.52696 1.60053 1.67683 1.72880 22.28874 22.37678 22.45611 22.50708 22.53335 22.54190 22.57963 22.59815 22.62254 22.64212 22.65509 22.65783 22.75955 31.48223 31.52003 41.44200 41.49840 41.53328 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262383 -0.420303 -0.224240 -0.343007 -0.022303 -0.120330 -0.387009 -0.355153 -0.465540 0.197771 0.453990 -0.443990 -0.416400 -0.359432 -0.218663 -0.235801 -0.231628 -0.149969 0.257809 0.266164 0.197500 0.290530 0.229107 0.262858 0.234728 0.194604 0.269573 0.236678 0.235544 0.244292 0.231340 0.237258 0.236416 0.379991 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 O O O N N C C C C C C C C C C C C C -0.262383 -0.040312 -0.224240 -0.052478 -0.022303 0.137478 0.076655 0.136812 -0.036208 0.197771 0.453990 0.062261 -0.180856 -0.115141 0.012676 0.001457 0.004788 -0.149969 0.00000 -1.49870436e+00 -5.27581632e-01 3.29648346e-01 1.33568239e+02 1.33203533e+01 1.81924508e+02 -2.19177223e+00 1.19162117e+01 1.42819933e+02 -3.2144 -0.0004 0.0005 0.0007 3.7121 8.0871 10.8206 26.2800 39.3520 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7398 25.9683 39.3194 42.2310 51.1065 58.7295 72.4480 90.3238 117.8781 154.5899 177.1901 196.1778 253.0663 279.1705 301.1645 342.8463 356.5409 374.2270 376.8454 400.8381 427.7347 479.0974 489.5038 557.2709 576.8383 592.4379 616.2051 621.3742 695.1755 704.6087 723.7105 748.4294 785.6218 809.3194 816.4238 857.4782 862.3156 922.7326 926.1230 946.0153 976.4402 980.9214 989.3924 1002.1311 1011.5414 1025.8132 1031.1997 1042.7387 1053.1899 1078.6278 1088.6019 1123.8097 1146.0165 1175.1198 1186.2872 1194.6437 1211.5919 1225.7025 1246.2589 1263.8381 1282.4367 1286.6024 1309.6617 1323.7795 1341.0317 1345.4611 1371.8887 1382.5234 1385.7429 1440.4438 1443.5052 1446.7678 1457.6309 1474.7804 1483.0632 1498.4889 1593.2757 1611.0950 1660.9967 2198.8918 2914.1735 2937.0067 2970.6617 2988.3093 2992.9746 3052.5780 3062.5117 3074.6217 3092.3243 3116.3135 3121.0882 3136.7074 3148.9006 3166.6791 3407.4882 3496.4501 5.5848 7.1052 8.4554 4.0194 4.5965 3.0100 3.7057 6.3756 4.2611 3.3182 4.6557 5.5169 3.9939 3.7302 6.1185 3.9269 3.5605 3.9936 3.5680 2.8173 2.7371 3.4836 5.2960 3.3635 3.8764 4.4748 6.3199 1.3399 1.7751 2.0037 2.9026 1.8654 1.2151 3.3827 3.6992 1.4047 2.8508 1.9555 2.0325 2.8598 1.9542 1.3949 5.9791 1.3401 3.8078 2.2652 3.7984 2.0602 3.0655 2.7227 1.5448 1.8967 4.5087 1.0560 1.1130 1.1773 2.5857 1.3425 1.4829 1.2567 1.1060 1.2807 1.3829 1.2629 1.3564 1.2305 1.3848 1.4991 4.3000 1.9790 1.1323 1.0864 1.1147 1.2273 2.2165 1.0791 6.0470 6.0562 8.6879 12.4342 1.0710 1.0817 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