Gaussian 09 GINC-KIMIK2068 CBGUSER 000119598 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.14609999999988 0 1 AuxInfo=1/0/N:19,16,8,14,10,17,9,15,12,18,13,11,7,6,5,4,2,3,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s5;;;s5s8;s8;s2s10;s1s5;s11;s13;s7s13;s14;s7s16;s1s4;s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24925.inp" -scrdir="/scratch/" chk=000119598.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119598 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 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 3 4 5 5 5 7 7 8 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 12 18 11 6 18 6 9 12 15 17 9 10 20 21 22 23 11 24 25 13 26 27 14 15 16 28 29 17 30 31 19 32 33 34 1.4431 1.3631 1.2287 1.2367 1.2235 1.3166 1.4654 1.4772 1.3519 1.3519 1.5299 1.5312 1.0971 1.0969 1.0964 1.0994 1.5221 1.0948 1.0966 1.4909 1.0984 1.0989 1.3712 1.3662 1.3905 1.0849 1.0842 1.3856 1.0839 1.0851 1.4984 1.0927 1.092 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 9 3 15 9 9 9 10 10 20 5 5 5 8 8 22 8 8 8 11 11 24 2 2 10 1 1 1 5 5 26 11 11 14 13 13 16 7 7 13 14 14 17 7 7 16 1 1 4 18 18 18 32 32 33 1 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 18 9 12 12 5 17 10 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 13 13 5 26 27 26 27 27 14 15 15 16 28 28 13 29 29 17 30 30 16 31 31 4 19 19 32 33 34 33 34 34 116.02 112.2826 114.9167 110.3298 111.3909 116.3663 112.2864 108.5643 110.6756 109.5885 109.2179 106.3266 110.2337 111.667 111.5204 108.1081 109.9072 105.2434 113.3954 109.8284 108.6458 110.1223 107.0562 107.5844 122.2797 119.0944 118.6188 113.4211 106.869 108.6025 109.2663 110.3437 108.1581 119.6633 119.6798 120.6568 118.3612 122.7962 118.8352 122.6646 114.6498 122.6853 117.9036 121.0308 121.0653 124.0475 115.1724 120.78 126.4117 109.5042 124.084 109.9888 109.7131 109.2252 111.091 108.0836 108.6935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 9 12 6 6 6 12 12 12 6 6 6 9 9 9 17 17 15 15 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 24 24 25 25 2 2 10 10 11 11 15 15 11 11 14 14 13 13 28 28 14 14 30 30 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 12 12 12 18 18 6 6 9 9 9 9 9 9 12 12 12 12 12 12 15 15 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 5 26 27 4 19 3 3 8 22 23 8 22 23 1 26 27 1 26 27 13 29 16 31 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 2 13 2 13 2 13 14 15 14 15 16 28 16 28 7 29 7 29 17 30 17 30 7 31 7 31 32 33 34 32 33 34 177.1665 56.6951 -59.771 0.0052 179.8942 -149.9939 82.8239 79.6142 -160.1956 -42.759 -150.7899 -30.5997 86.8369 -169.8282 -50.7232 68.0728 62.0032 -178.8918 -60.0959 0.0058 179.8363 -0.0102 -179.9385 60.1254 -62.1867 -176.5564 -178.5514 59.1364 -55.2333 -62.2114 175.4764 61.1067 63.2234 -60.4508 -177.8772 -57.511 178.8149 61.3884 -173.6172 62.7086 -54.7178 28.7427 -152.2416 152.256 -28.7283 -91.0669 87.9488 149.0467 -30.9543 -30.0009 149.9981 -179.998 -0.9986 0.003 179.0024 179.9985 0.1815 -0.0025 -179.8195 -0.0069 179.769 -179.0467 0.7291 0.011 179.9354 -179.7648 0.1596 -54.1318 68.354 -172.5994 125.7603 -111.7538 7.2928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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= 10440 NPrTT= 53745 LenC2= 9439 LenP2D= 30603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.24D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00123 0.00263 0.00314 0.00490 0.00570 0.00651 0.01252 0.01422 0.02021 0.02243 0.02269 0.02312 0.02338 0.02357 0.02439 0.02505 0.02555 0.03097 0.03588 0.03806 0.03980 0.04327 0.04775 0.05293 0.05454 0.05728 0.07018 0.07311 0.07400 0.07634 0.08556 0.09572 0.09651 0.11141 0.12466 0.12943 0.13358 0.13994 0.15914 0.15992 0.15999 0.16008 0.16046 0.16246 0.16611 0.21576 0.21964 0.22020 0.22879 0.23296 0.23538 0.24127 0.24352 0.25003 0.25429 0.25584 0.26766 0.27635 0.29398 0.29844 0.30906 0.31667 0.32709 0.33241 0.33458 0.33771 0.33814 0.33942 0.34019 0.34103 0.34198 0.34370 0.34472 0.34646 0.35136 0.35317 0.35422 0.35459 0.35512 0.35609 0.36470 0.37741 0.40390 0.44479 0.46280 0.49309 0.50139 0.51527 0.53989 0.54374 0.59164 0.75955 0.86102 0.90970 0.93085 RFO step: Lambda=-1.66147933D-08. 1 2 0.00098678 0.00000058 0.00000050 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 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 2.84613 2.66472 2.39401 2.42015 2.36243 2.64850 2.80823 2.72958 2.57542 2.58770 2.92239 2.91030 2.08940 2.08692 2.08049 2.08910 2.88947 2.09395 2.09629 2.84279 2.08419 2.08241 2.68299 2.69046 2.66618 2.06824 2.06957 2.67314 2.06785 2.07092 2.85583 2.08919 2.07985 2.07956 1.99561 2.00340 2.13603 2.14364 2.00945 2.04395 1.99503 1.86616 1.89926 1.91317 1.90369 1.88333 1.97791 1.87437 1.89703 1.91274 1.90855 1.89121 1.99059 1.92414 1.91055 1.89114 1.89107 1.85087 2.11923 2.09682 2.06713 1.88659 1.89341 1.89169 1.90487 1.94739 1.93838 2.15249 2.07674 2.05393 2.07952 2.10999 2.09367 2.16353 2.03850 2.08116 2.07231 2.11438 2.09650 2.15310 2.01942 2.11066 2.13215 1.93849 2.21237 1.91115 1.94242 1.90828 1.88453 1.88711 1.92934 -2.98746 1.23230 -0.87415 -0.01007 3.11268 -3.12168 0.03570 1.01404 3.12905 -1.11163 -2.14341 -0.02841 2.01409 -1.76403 0.29205 2.44081 1.39462 -2.83248 -0.68372 -0.00689 3.13528 0.00051 -3.13987 1.01936 -1.07390 3.13858 3.13991 1.04665 -1.02405 -1.11327 3.07666 1.00595 1.17194 -0.96001 -2.98958 -0.92252 -3.05447 1.19914 -2.98104 1.17020 -0.85938 0.02061 -3.12331 2.17058 -0.97334 -2.11178 1.02748 -3.14021 -0.00586 0.00369 3.13804 3.13320 -0.00486 -0.00124 -3.13930 -3.12745 0.01354 0.00731 -3.13489 -0.00452 3.13867 3.13358 -0.00642 0.00512 -3.13775 -3.13805 0.00227 -1.53870 0.54350 2.67987 1.58299 -2.61800 -0.48163 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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-0.00008 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00007 -0.00004 0.00014 -0.00006 0.00010 -0.00021 0.00006 0.00075 0.00084 0.00080 0.00009 0.00005 0.00001 -0.00009 -0.00007 -0.00009 -0.00013 0.00002 0.00000 -0.00003 -0.00028 -0.00033 -0.00034 -0.00039 -0.00043 -0.00044 0.00000 -0.00002 0.00000 -0.00003 -0.00016 -0.00014 -0.00011 -0.00019 -0.00017 -0.00014 -0.00018 -0.00016 -0.00013 -0.00018 -0.00014 -0.00013 -0.00012 -0.00008 -0.00007 -0.00015 -0.00011 -0.00010 0.00005 0.00011 0.00001 0.00007 -0.00003 0.00004 0.00033 0.00030 0.00027 0.00023 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00005 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00248 -0.00229 -0.00217 -0.00252 -0.00233 -0.00220 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 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0.00003 0.00013 0.00011 0.00004 0.00001 -0.00005 -0.00003 -0.00001 0.00004 0.00006 -0.00003 0.00011 -0.00009 0.00005 0.00006 0.00003 0.00004 0.00001 -0.00012 0.00007 -0.00008 0.00010 0.00012 0.00018 0.00012 0.00023 0.00029 0.00024 -0.00006 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00003 0.00004 0.00001 -0.00006 0.00002 0.00000 -0.00004 -0.00006 0.00005 0.00003 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 -0.00004 0.00009 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00008 -0.00009 -0.00002 0.00014 -0.00008 0.00014 -0.00022 0.00003 0.00042 0.00049 0.00046 0.00008 0.00016 -0.00009 -0.00008 -0.00004 -0.00005 -0.00003 -0.00005 -0.00005 -0.00004 -0.00035 -0.00038 -0.00041 -0.00034 -0.00037 -0.00040 0.00005 -0.00011 0.00007 -0.00014 -0.00021 -0.00023 -0.00020 -0.00023 -0.00025 -0.00022 -0.00023 -0.00025 -0.00022 -0.00024 -0.00016 -0.00018 -0.00017 -0.00009 -0.00010 -0.00019 -0.00012 -0.00013 0.00011 0.00028 0.00003 0.00019 0.00000 0.00016 0.00044 0.00034 0.00028 0.00018 -0.00007 -0.00004 0.00003 0.00007 0.00000 0.00017 -0.00009 0.00007 0.00007 0.00005 0.00004 0.00001 -0.00012 0.00009 -0.00010 0.00011 -0.00237 -0.00211 -0.00204 -0.00229 -0.00204 -0.00197 2.84607 2.66475 2.39400 2.42016 2.36242 2.64851 2.80822 2.72963 2.57540 2.58772 2.92241 2.91028 2.08940 2.08692 2.08049 2.08909 2.88944 2.09396 2.09628 2.84279 2.08421 2.08240 2.68297 2.69047 2.66619 2.06824 2.06957 2.67312 2.06785 2.07092 2.85582 2.08920 2.07981 2.07959 1.99558 2.00344 2.13605 2.14359 2.00947 2.04395 1.99499 1.86610 1.89931 1.91321 1.90369 1.88333 1.97796 1.87437 1.89703 1.91271 1.90852 1.89122 1.99059 1.92410 1.91064 1.89111 1.89108 1.85086 2.11923 2.09684 2.06712 1.88659 1.89340 1.89174 1.90481 1.94740 1.93839 2.15251 2.07672 2.05393 2.07953 2.11000 2.09366 2.16353 2.03850 2.08115 2.07231 2.11437 2.09650 2.15310 2.01942 2.11066 2.13215 1.93858 2.21228 1.91113 1.94257 1.90820 1.88468 1.88690 1.92937 -2.98704 1.23279 -0.87369 -0.00999 3.11284 -3.12177 0.03562 1.01400 3.12900 -1.11167 -2.14346 -0.02846 2.01405 -1.76438 0.29167 2.44040 1.39428 -2.83286 -0.68413 -0.00685 3.13517 0.00057 -3.14001 1.01915 -1.07413 3.13838 3.13968 1.04640 -1.02427 -1.11350 3.07640 1.00573 1.17170 -0.96017 -2.98976 -0.92269 -3.05456 1.19904 -2.98123 1.17009 -0.85950 0.02073 -3.12304 2.17061 -0.97315 -2.11178 1.02764 -3.13976 -0.00552 0.00397 3.13822 3.13313 -0.00490 -0.00121 -3.13923 -3.12745 0.01371 0.00721 -3.13482 -0.00445 3.13872 3.13362 -0.00641 0.00500 -3.13766 -3.13815 0.00238 -1.54106 0.54139 2.67783 1.58070 -2.62003 -0.48359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004980 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.348528e-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 3 4 5 5 5 7 7 8 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 12 18 11 6 18 6 9 12 15 17 9 10 20 21 22 23 11 24 25 13 26 27 14 15 16 28 29 17 30 31 19 32 33 34 1.5061 1.4101 1.2669 1.2807 1.2501 1.4015 1.486 1.4444 1.3629 1.3694 1.5465 1.5401 1.1057 1.1044 1.1009 1.1055 1.529 1.1081 1.1093 1.5043 1.1029 1.102 1.4198 1.4237 1.4109 1.0945 1.0952 1.4146 1.0943 1.0959 1.5112 1.1056 1.1006 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 9 3 15 9 9 9 10 10 20 5 5 5 8 8 22 8 8 8 11 11 24 2 2 10 1 1 1 5 5 26 11 11 14 13 13 16 7 7 13 14 14 17 7 7 16 1 1 4 18 18 18 32 32 33 1 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 18 9 12 12 5 17 10 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 13 13 5 26 27 26 27 27 14 15 15 16 28 28 13 29 29 17 30 30 16 31 31 4 19 19 32 33 34 33 34 34 114.3401 114.7862 122.3856 122.8217 115.1329 117.1094 114.3065 106.9232 108.8195 109.6168 109.0731 107.907 113.3258 107.3932 108.6917 109.5922 109.352 108.3584 114.0524 110.2451 109.4666 108.3546 108.3504 106.047 121.4231 120.1388 118.438 108.0935 108.4844 108.3859 109.141 111.5771 111.0612 123.3288 118.9883 117.6817 119.1477 120.8937 119.9582 123.9609 116.7972 119.2419 118.7347 121.1449 120.1204 123.3638 115.7045 120.9317 122.1629 111.0674 126.7596 109.5007 111.2927 109.3365 107.9759 108.1235 110.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 9 12 6 6 6 12 12 12 6 6 6 9 9 9 17 17 15 15 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 24 24 25 25 2 2 10 10 11 11 15 15 11 11 14 14 13 13 28 28 14 14 30 30 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 12 12 12 18 18 6 6 9 9 9 9 9 9 12 12 12 12 12 12 15 15 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 5 26 27 4 19 3 3 8 22 23 8 22 23 1 26 27 1 26 27 13 29 16 31 5 22 23 5 22 23 5 22 23 11 24 25 11 24 25 11 24 25 2 13 2 13 2 13 14 15 14 15 16 28 16 28 7 29 7 29 17 30 17 30 7 31 7 31 32 33 34 32 33 -171.1691 70.6058 -50.0852 -0.5772 178.3434 -178.8591 2.0456 58.1005 179.2813 -63.6918 -122.8086 -1.6278 115.3991 -101.0714 16.7332 139.8481 79.9059 -162.2894 -39.1745 -0.3949 179.6386 0.0291 -179.9012 58.405 -61.53 179.8274 179.9037 59.9687 -58.6739 -63.7856 176.2794 57.6369 67.1471 -55.0043 -171.2906 -52.8568 -175.0082 68.7055 -170.801 67.0476 -49.2387 1.1811 -178.9526 124.3652 -55.7686 -120.9962 58.87 -179.9205 -0.3356 0.2114 179.7964 179.5191 -0.2786 -0.071 -179.8687 -179.1899 0.7759 0.4186 -179.6157 -0.2587 179.8324 179.5409 -0.368 0.2933 -179.7799 -179.7968 0.13 -88.1609 31.1403 153.5453 90.6986 -150.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:19,16,8,14,10,17,9,15,12,18,13,11,7,6,5,4,2,3,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s5;;;s5s8;s8;s2s10;s1s5;s11;s13;s7s13;s14;s7s16;s1s4;s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.038809 0.000000 4.090548 6.024438 0.000000 2.309656 6.197704 5.309628 0.000000 2.441211 4.200362 2.109692 4.204305 0.000000 3.616752 5.319812 1.236737 5.002482 1.316622 0.000000 4.597565 4.165363 7.401191 5.962844 6.058875 7.264791 0.000000 4.029590 2.873623 3.816681 6.198116 2.457411 3.022127 6.105307 0.000000 2.913207 3.265002 3.356627 4.877858 1.465395 2.311713 6.092492 1.529941 0.000000 3.982511 2.413329 4.171259 6.273865 2.967871 3.746990 4.930378 1.531221 2.542089 0.000000 3.702851 1.228682 5.248071 5.968656 3.663138 4.750342 3.735374 2.551956 3.090225 1.522137 0.000000 1.443112 4.691400 2.906517 2.740194 1.477229 2.356803 5.839385 3.706701 2.415314 4.035121 4.275195 0.000000 3.859260 2.348136 5.778922 5.921693 4.400223 5.530101 2.384901 3.877169 4.223953 2.591034 1.490860 4.716599 0.000000 4.710008 3.524546 5.872276 6.691390 4.942526 5.888033 2.795297 4.466848 5.017531 2.974747 2.475140 5.392507 1.371209 0.000000 3.802656 2.831912 6.586212 5.535744 5.045992 6.287959 1.351927 4.859603 4.879985 3.785508 2.471041 4.979543 1.366155 2.378434 0.000000 5.385377 4.681351 6.773332 7.062882 5.983482 6.930102 2.417599 5.810636 6.221530 4.340406 3.743813 6.208144 2.371723 1.390482 2.728751 0.000000 5.293214 4.882405 7.449659 6.696034 6.431509 7.513374 1.351858 6.462978 6.633381 5.106238 4.180781 6.364791 2.690335 2.378347 2.297508 1.385580 0.000000 1.363051 5.060273 5.100370 1.223456 3.682678 4.723739 4.840716 5.373471 4.188183 5.293607 4.833456 2.380399 4.743363 5.590736 4.330033 6.008623 5.636924 0.000000 2.338187 4.923416 6.315999 2.407689 4.770379 5.946952 3.891245 5.997671 5.030223 5.657892 4.815019 3.684077 4.424539 5.351131 3.610538 5.557071 4.878299 1.498449 0.000000 4.693966 2.667700 4.851436 6.840150 3.394761 3.957828 6.468401 1.097108 2.147821 2.162107 2.781361 4.506554 4.253486 4.978620 5.154981 6.347014 6.933959 5.976985 6.467494 0.000000 4.768722 3.915694 3.483123 6.830428 2.739323 2.806351 6.981369 1.096865 2.174593 2.157182 3.483336 4.169846 4.708368 5.062467 5.794941 6.396026 7.195962 6.119413 6.882516 1.755941 0.000000 2.452585 2.643251 4.213561 4.459190 2.129774 3.236155 5.448572 2.141401 1.096420 2.779392 2.737972 2.491584 3.804961 4.835339 4.206896 5.969286 6.174894 3.627793 4.252827 2.446238 3.061031 0.000000 3.623339 4.025234 3.722034 5.265617 2.130264 2.511500 7.103778 2.166757 1.099396 3.489266 4.060745 2.912386 5.273000 6.099376 5.870512 7.316715 7.705251 4.754968 5.699090 2.450034 2.519485 1.744895 0.000000 3.709363 3.248631 3.464066 5.897060 2.632965 3.330827 4.836861 2.163418 2.791212 1.094764 2.159158 3.658576 2.690173 2.749360 3.874010 3.984564 4.834962 4.992362 5.470224 3.067918 2.505824 3.155858 3.804609 0.000000 5.067631 2.910077 4.851375 7.357679 3.942468 4.529107 5.414218 2.149624 3.476371 1.096605 2.120996 5.098453 3.042421 3.112590 4.347162 4.479335 5.421432 6.365040 6.652199 2.486018 2.437136 3.772506 4.298653 1.768172 0.000000 2.051587 5.590592 2.674327 2.643783 2.111746 2.581905 6.163338 4.513776 3.365873 4.685982 5.017547 1.098401 5.239200 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1.08024 0.17809 0.15521 -1.95246 0.03471 0.29267 0.12056 0.54904 0.18118 0.16232 0.52833 0.13953 -0.28553 -0.11145 0.76367 -0.27071 -0.11728 -0.00337 0.18941 -0.28303 0.19944 0.02540 0.09683 -0.04447 -0.06107 0.01278 0.00333 -0.00285 0.02355 -0.05166 -0.03161 -0.13581 0.01962 -0.00199 0.00817 -0.00823 -0.00257 0.00217 0.00077 -0.00541 -0.04570 -0.00646 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13232 0.85933 0.94912 0.86826 1.13469 1.06155 1.25931 0.31850 0.20096 0.44583 1.13248 0.85918 0.97417 0.85635 1.20816 1.09806 1.08586 0.39958 0.38121 0.19294 1.13268 0.85891 0.99138 0.90937 1.30938 1.02394 0.98297 0.44197 0.37082 0.17667 1.13250 0.85918 0.97711 0.84188 1.16223 1.20435 1.02774 0.29461 0.35390 0.36389 1.15935 0.83066 0.85290 0.69093 1.06791 0.93260 1.05111 0.21372 0.10624 0.16283 1.16024 0.82970 0.95066 0.85443 0.95029 0.88401 0.93280 0.17716 0.20649 0.00823 1.15977 0.83030 0.89325 0.73929 0.89717 1.09367 0.93480 0.12510 0.28879 0.03142 1.17424 0.81417 0.72340 0.63551 0.86384 0.88122 0.93485 0.09510 0.13148 0.18276 1.17425 0.81414 0.73224 0.63791 0.95699 0.90824 0.80208 0.20805 0.10579 0.08502 1.17420 0.81414 0.72506 0.65067 0.87074 0.91386 0.92389 0.09589 0.14797 0.19186 1.17458 0.81368 0.79281 0.36704 0.83832 0.77078 0.87222 0.08472 0.15187 0.03797 1.17434 0.81423 0.75156 0.60869 0.80118 0.78108 1.00899 0.07542 0.05103 0.19612 1.17425 0.81379 0.76072 0.38483 0.85994 0.90483 0.90210 0.06230 -0.08188 -0.12493 1.17434 0.81396 0.75870 0.52131 0.84537 0.91253 0.88418 0.10032 0.19769 0.08280 1.17435 0.81391 0.76593 0.52932 0.81114 0.89274 0.91252 0.16888 0.17717 0.20175 1.17434 0.81406 0.75603 0.50113 0.84758 0.89002 0.90523 0.11725 0.01599 0.18665 1.17440 0.81412 0.77187 0.48620 0.85175 0.89768 0.85266 0.18612 0.18080 0.13515 1.17459 0.81405 0.81392 0.19106 0.91948 0.79666 0.75216 0.04642 0.07293 0.14335 1.17412 0.81427 0.72745 0.71997 0.88077 0.95154 0.93542 0.13604 0.20403 0.20172 0.51274 0.24719 0.51568 0.25110 0.51302 0.22246 0.51372 0.23412 0.51246 0.22541 0.51109 0.24693 0.51253 0.21609 0.51456 0.23652 0.52043 0.21360 0.51817 0.20658 0.51749 0.23722 0.52101 0.22440 0.50810 0.25471 0.50602 0.22815 0.50746 0.24187 1.9389 2.0873 0.4954 2.8916 -119.4486 -113.8346 -115.7825 2.1681 19.5357 2.8561 -3.0933 2.5206 0.5727 2.1681 19.5357 2.8561 39.4456 60.5023 13.7052 37.3504 11.3489 5.3432 22.7039 -18.5917 -3.8179 16.7540 -3887.7549 -2394.7291 -886.9089 130.8673 215.6343 -111.5190 28.6314 63.4659 13.6076 -1156.5510 -748.3428 -516.5354 -58.1572 31.4833 27.6882 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 0 250.14609999999988 AuxInfo=1/0/N:19,16,8,14,10,17,9,15,12,18,13,11,7,6,5,4,2,3,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s5;;;s5s8;s8;s2s10;s1s5;s11;s13;s7s13;s14;s7s16;s1s4;s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.832765 0.000000 3.493762 6.076044 0.000000 2.329828 5.354394 4.970297 0.000000 2.388722 4.026614 2.264758 4.126560 0.000000 3.345429 5.125572 1.280690 5.116795 1.401528 0.000000 5.509589 4.196659 8.524311 6.416203 7.097872 8.031641 0.000000 3.861122 2.836041 4.172712 5.953972 2.533737 2.990038 6.366271 0.000000 3.219950 3.108341 3.590185 4.966453 1.486050 2.432886 6.823791 1.546465 0.000000 3.395757 2.441861 4.500226 5.619471 3.080819 3.594714 5.064880 1.540066 2.593072 0.000000 3.426042 1.266854 5.560374 5.295809 3.820201 4.713590 3.804718 2.574742 3.200999 1.529042 0.000000 1.506105 4.310234 2.720120 2.714585 1.444429 2.493845 6.821008 3.695929 2.573253 3.844034 4.161616 0.000000 3.861306 2.404523 6.386672 5.509100 4.926791 5.753267 2.460129 3.962633 4.586943 2.606099 1.504341 4.989393 0.000000 4.225853 3.706245 6.390885 5.979993 5.390928 5.943631 2.847471 4.548150 5.318575 3.016726 2.574070 5.471912 1.419777 0.000000 4.620552 2.834376 7.548800 5.770625 5.943232 6.931498 1.362854 5.097505 5.536010 3.904917 2.523092 5.791360 1.423732 2.433286 0.000000 5.194053 4.845235 7.535144 6.616377 6.664705 7.216990 2.450852 5.956747 6.674394 4.427389 3.847234 6.571859 2.440831 1.410880 2.768520 0.000000 5.729536 4.995757 8.493890 6.787315 7.382279 8.129641 1.369354 6.697226 7.284279 5.241214 4.284155 7.137734 2.782464 2.431158 2.330956 1.414562 0.000000 1.410110 4.546470 4.597103 1.250145 3.667785 4.642349 5.418848 5.168939 4.449192 4.599875 4.277231 2.451000 4.372211 4.747941 4.762279 5.412802 5.688537 0.000000 2.409215 4.720447 5.649458 2.471440 4.786881 5.684493 4.343366 5.775371 5.400477 4.832536 4.267653 3.790309 3.832624 4.002374 4.012800 4.324991 4.462375 1.511241 0.000000 4.717777 2.689421 5.213024 6.675247 3.450130 3.985567 6.496989 1.105662 2.146972 2.176612 2.775187 4.549521 4.217059 4.986888 5.185104 6.363156 6.968985 5.929493 6.477488 0.000000 4.456060 3.914878 3.887053 6.616322 2.810751 2.715956 7.214680 1.104352 2.170945 2.168626 3.505339 4.157123 4.763223 5.098347 6.005594 6.499304 7.396086 5.839824 6.480389 1.786884 0.000000 3.058889 2.456688 4.358725 4.509768 2.097274 3.342051 6.260727 2.178408 1.100947 2.856232 2.894178 2.603393 4.245640 5.206186 4.955730 6.486975 6.892889 4.055583 4.971512 2.470395 3.081199 0.000000 4.178582 3.923283 3.917032 5.705346 2.117417 2.725672 7.842687 2.178698 1.105502 3.531508 4.180704 3.246833 5.620396 6.376795 6.527326 7.747154 8.349436 5.354714 6.415687 2.460329 2.482325 1.789105 0.000000 2.709625 3.162596 3.755973 5.023843 2.724651 3.100059 5.196284 2.186471 2.817869 1.108072 2.152404 3.306005 2.832198 2.893759 4.177032 4.240559 5.189435 3.955849 4.202598 3.096520 2.557782 3.170888 3.826359 0.000000 4.372597 3.145623 5.155526 6.626354 4.036325 4.288979 5.226341 2.177396 3.532429 1.109309 2.153263 4.880541 2.854927 2.938792 4.194606 4.288724 5.231777 5.544947 5.596270 2.567132 2.431777 3.885428 4.340679 1.771426 0.000000 2.130266 5.391462 2.283394 2.815114 2.085062 2.580973 7.636530 4.543188 3.456059 4.691276 5.148109 1.102904 5.867915 6.171307 6.699452 7.196033 7.833548 2.791239 4.164738 5.468949 4.809430 3.645405 3.972982 3.993123 5.652436 0.000000 2.128297 4.273473 3.665519 2.539429 2.114571 3.326670 6.974914 4.110592 2.770446 4.400297 4.437118 1.101964 5.323414 6.029745 5.911022 7.099124 7.480044 2.636018 4.050449 4.765775 4.723462 2.440391 3.278159 4.071668 5.494102 1.817756 0.000000 4.170768 4.080668 5.742125 6.165158 5.025868 5.338192 3.941874 4.180231 5.067869 2.668116 2.826199 5.285535 2.193013 1.094465 3.438891 2.175005 3.427271 4.923691 4.384025 4.758473 4.515949 5.184469 6.090878 2.360210 2.415382 5.887624 6.001643 0.000000 4.848786 2.499633 7.847238 5.790732 6.015268 7.137668 2.098227 5.162155 5.439749 4.230915 2.711849 5.844828 2.179395 3.428150 1.095168 3.863565 3.313275 4.941717 4.402366 5.090420 6.170674 4.694642 6.339799 4.649824 4.652347 6.827820 5.767022 4.352441 0.000000 5.810392 5.834461 7.847741 7.238433 7.264971 7.652095 3.427778 6.630237 7.401837 5.091756 4.754437 7.189388 3.443454 2.187461 3.861977 1.094261 2.179891 6.031103 4.906049 7.111664 7.035236 7.325640 8.469577 4.775568 4.828302 7.697133 7.820834 2.523412 4.956753 0.000000 6.646123 6.053754 9.433355 7.512483 8.410018 9.138919 2.092330 7.787977 8.362636 6.321012 5.378249 8.092504 3.877772 3.434408 3.304878 2.189884 1.095882 6.465665 5.119268 8.059428 8.468173 7.956381 9.432810 6.226325 6.271744 8.735186 8.427227 4.348269 4.182815 2.526992 0.000000 2.903125 4.166760 6.340695 3.003896 5.128941 6.176366 3.501761 5.748190 5.450520 4.770634 3.877593 4.243973 3.326596 3.776137 3.176287 4.044852 3.891419 2.149779 1.105552 6.285601 6.584108 4.851459 6.470067 4.374130 5.518369 4.830217 4.319295 4.397122 3.447632 4.807283 4.573338 0.000000 2.513749 4.750229 5.396935 3.302171 4.754477 5.457692 4.156058 5.516063 5.395095 4.394535 4.021206 3.996665 3.433777 3.248615 3.879672 3.554704 3.978724 2.168681 1.100610 6.282902 6.110228 5.142346 6.460054 3.654447 5.005455 4.339085 4.505372 3.500741 4.507523 4.004850 4.662265 1.784552 0.000000 3.306449 5.768904 6.337487 2.668744 5.688735 6.530248 4.934855 6.851550 6.405895 5.918880 5.351622 4.559285 4.813954 4.874982 4.837301 4.959247 4.972330 2.143870 1.100455 7.567899 7.528873 5.966468 7.386834 5.242585 6.657287 4.746277 4.759862 5.273656 5.217504 5.417314 5.437248 1.786096 1.808971 0.000000 0.5236590 0.2491820 0.2054539 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= 211 211 212 212 213 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 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= 10440 NPrTT= 53745 LenC2= 9417 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.28D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.737920631505 -929.125589138757 0.612331492748 -927.268789643238 1.856799495519 -929.960045156308 -2.691255513069 -930.078085403654 -0.118040247346 -930.098684639486 -0.020599235832 -930.115082173354 -0.016397533868 -930.116400838256 -0.001318664901 -930.116513848358 -0.000113010103 -930.116543921692 -0.000030073334 -930.116558435120 -0.000014513428 -930.116572572327 -0.000014137207 -930.116576262468 -0.000003690141 -930.116540943970 0.000035318498 -930.116541421789 -0.000000477819 -930.116540995305 0.000000426484 -930.116541548536 -0.000000553230 -930.116541603795 -0.000000055259 -930.116541607519 -0.000000003725 -930.116541607699 -0.000000000180 -930.116541607748 -0.000000000049 -930.116541607755 -0.000000000006 -930.116541608 22 9.275080112169e+02 -5.090412425628e+03 1.774319771336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62826802e-01 8.21193626e-01 1.94923467e-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 8 7 7 7 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 0.007379520 0.036208159 -0.002644272 -0.007760155 -0.003598958 -0.052481592 -0.018299689 -0.011425394 0.069215028 -0.038171798 -0.014477165 0.013660939 0.072199602 -0.062906299 -0.077223724 -0.052109869 0.063573479 0.000710141 0.002930215 -0.011817939 -0.004456609 0.001236292 0.003938100 -0.004331977 -0.000689169 0.013386024 -0.018510896 -0.001993188 -0.001451934 0.000699256 0.003807730 0.002547804 0.034102278 -0.010217652 -0.010602813 0.032216566 -0.035575334 0.031450989 -0.014448782 0.009938438 0.014248616 0.029261044 0.015659109 -0.034550728 -0.015633197 0.003130317 0.010763598 0.012756610 0.014364851 -0.017208050 0.003985869 0.035873993 -0.015558663 -0.014509777 -0.000117047 -0.007549984 -0.003044078 0.001083566 0.000517835 -0.005714153 -0.004220215 0.002524626 0.004136546 0.003171032 -0.006593296 0.004117155 -0.008285984 0.002444802 0.000063425 -0.000046459 -0.001572655 0.006036896 0.003677596 0.007881696 0.002365873 -0.005314033 0.001338798 0.004452926 -0.004396783 -0.000641811 -0.006960896 -0.004608909 0.005396306 0.000472109 -0.005357195 0.001408593 -0.006724873 0.003579573 0.001241395 0.005727653 0.005671005 -0.003843898 0.004079156 0.005874117 0.005270610 -0.003097296 0.008159110 0.003886733 0.000910120 -0.000572583 -0.004228577 0.000812534 0.077223724 0.021041178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.192782827985 -930.192798448016 -0.000015620031 -930.192798042658 0.000000405358 -930.192798510393 -0.000000467735 -930.192798526993 -0.000000016600 -930.192798536413 -0.000000009420 -930.192798536975 -0.000000000562 -930.192798537049 -0.000000000074 -930.192798537069 -0.000000000021 -930.192798537 9 9.259896278509e+02 -5.058523132603e+03 1.759522898629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.822869 -18.794304 -18.775673 -18.775152 -14.124935 -14.080191 -14.023677 -10.045487 -10.011968 -10.005355 -9.964268 -9.959723 -9.953948 -9.953707 -9.949116 -9.944428 -9.924624 -9.918645 -9.917974 -1.057148 -1.021847 -0.971040 -0.947195 -0.890291 -0.889241 -0.768051 -0.742481 -0.724689 -0.718315 -0.682056 -0.677550 -0.620760 -0.598670 -0.583919 -0.546924 -0.528952 -0.510458 -0.490225 -0.475330 -0.473718 -0.459808 -0.451085 -0.446368 -0.440289 -0.430614 -0.420917 -0.413391 -0.403797 -0.399959 -0.391075 -0.386876 -0.384412 -0.378948 -0.371422 -0.356161 -0.351074 -0.340930 -0.337463 -0.334506 -0.330477 -0.327790 -0.319702 -0.285892 -0.275731 -0.264339 -0.254462 -0.236191 -0.233294 -0.215393 -0.200563 -0.121351 -0.113299 -0.084892 -0.059754 -0.036538 0.039123 0.065032 0.067532 0.069452 0.076213 0.081347 0.089683 0.092351 0.100224 0.109113 0.113014 0.115224 0.128658 0.133181 0.135460 0.138427 0.143034 0.152706 0.159970 0.166151 0.167635 0.172426 0.177362 0.182468 0.194240 0.204224 0.206145 0.208629 0.218624 0.223868 0.227938 0.235986 0.248395 0.250259 0.259607 0.266567 0.270435 0.281623 0.295000 0.305237 0.308768 0.320369 0.328845 0.334081 0.334997 0.341034 0.347648 0.365234 0.370799 0.376124 0.379609 0.389787 0.396616 0.397743 0.414932 0.417840 0.422270 0.426915 0.435611 0.445411 0.460060 0.469899 0.483948 0.494053 0.501797 0.526375 0.538429 0.549887 0.556281 0.566333 0.584995 0.594824 0.607216 0.616589 0.621979 0.629953 0.642226 0.649547 0.656642 0.685224 0.695573 0.712396 0.727863 0.738580 0.769947 0.778070 0.809949 0.815015 0.825655 0.847686 0.865653 0.884475 0.891895 0.901966 0.918561 0.929197 0.933372 0.948150 0.974710 0.994866 1.006199 1.018543 1.026277 1.069022 1.074006 1.094037 1.098934 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13247 0.85921 0.95611 0.89653 1.06875 1.08397 1.24552 0.29308 0.28225 0.45649 1.13254 0.85915 0.97516 0.87328 1.23541 1.06958 1.06059 0.41612 0.38031 0.22071 1.13272 0.85891 0.98925 0.92913 1.03668 1.23754 1.02506 0.36559 0.38129 0.30033 1.13255 0.85915 0.97819 0.85798 1.17727 1.17769 1.01846 0.32937 0.35001 0.35673 1.15939 0.83085 0.84508 0.68097 1.09093 0.94582 0.98179 0.34660 0.07863 0.13008 1.16052 0.82958 0.96349 0.85698 0.77784 1.09131 0.80871 0.19300 0.19308 0.05643 1.15982 0.83027 0.89538 0.75258 0.97672 0.90882 1.02009 0.12618 0.26600 0.05879 1.17427 0.81421 0.72325 0.64527 0.85927 0.88304 0.92362 0.08130 0.15000 0.14662 1.17432 0.81420 0.73587 0.64341 0.92200 0.88176 0.83143 0.15818 0.10755 0.11414 1.17422 0.81414 0.72147 0.67543 0.87955 0.90769 0.90600 0.11100 0.15415 0.17717 1.17466 0.81370 0.79221 0.38236 0.85538 0.73760 0.85462 0.05731 0.14341 0.04479 1.17439 0.81427 0.75313 0.61962 0.76286 0.81076 1.00379 0.06375 0.05805 0.21222 1.17436 0.81385 0.75314 0.47414 0.87522 0.81935 0.91320 -0.01845 0.14005 -0.23923 1.17442 0.81398 0.75785 0.56051 0.88272 0.79232 0.92596 0.08468 0.19380 0.08524 1.17443 0.81400 0.76566 0.56317 0.82907 0.76922 0.97540 0.16569 0.19016 0.20190 1.17439 0.81410 0.75533 0.52433 0.87134 0.80255 0.94046 0.02830 0.14541 0.14720 1.17447 0.81415 0.77245 0.50855 0.90209 0.80095 0.86456 0.17723 0.20149 0.11072 1.17471 0.81405 0.81618 0.21924 0.90152 0.77821 0.73745 0.02907 0.06784 0.14337 1.17416 0.81431 0.72670 0.72599 0.85886 0.95522 0.93454 0.13509 0.21185 0.20886 0.50901 0.26631 0.51158 0.24890 0.51010 0.22613 0.51283 0.24464 0.50417 0.23231 0.50687 0.25020 0.50279 0.22085 0.50825 0.22890 0.51595 0.22236 0.51043 0.19649 0.51248 0.24825 0.51503 0.23372 0.50105 0.23614 0.50532 0.24828 0.50382 0.24347 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 O N N N 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 -0.274381 -0.222836 -0.256510 -0.237401 -0.090142 0.069068 0.005358 -0.400852 -0.382851 -0.520823 0.143955 -0.272853 0.294375 -0.271484 -0.448712 -0.203416 -0.326654 0.318360 -0.745581 0.224682 0.239524 0.263767 0.242533 0.263520 0.242923 0.276365 0.262846 0.261682 0.293084 0.239280 0.251254 0.262810 0.246399 0.252711 0.00000 1.06930955e+00 8.15087652e-01 6.15784055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7179 2.0717 1.5652 3.7588 -122.5385 -115.3062 -115.9635 -2.3656 23.2213 -4.7212 -4.6025 2.6299 1.9726 -2.3656 23.2213 -4.7212 39.4438 53.5351 43.9940 29.2935 2.4586 7.7021 22.7285 -3.9708 24.3757 9.8565 -4708.5189 -1980.2349 -836.3390 206.1503 452.9762 21.9023 21.3048 128.6378 106.8139 -1152.7557 -928.9206 -449.3528 -72.7146 26.1721 61.0141 0 -930.1927985 6.711E-9 8.323E-6 -3.4218187,1.9552591,1.4665596,-1.7587944,17.2644645,-3.5100617 C01 [X(C12H15N3O4)] 1.0693095 0.8150877 0.6157841 @ -0.000022815 0.000018053 -0.000006273 -0.000005305 -0.000005975 0.000007299 -0.000005042 0.000002336 -0.000003125 0.000008660 0.000006955 0.000002634 -0.000008303 0.000020475 0.000000537 0.000001147 -0.000002995 -0.000006368 -0.000007402 -0.000000659 -0.000000932 0.000007444 0.000000928 0.000001461 0.000006428 -0.000007600 -0.000000443 -0.000001704 0.000005726 -0.000005670 0.000006759 0.000014380 -0.000008117 0.000033623 -0.000017377 -0.000010586 -0.000003262 0.000003202 0.000020994 -0.000004640 -0.000003991 -0.000005527 0.000004826 -0.000020610 0.000002348 0.000001472 -0.000011597 0.000002353 0.000004096 0.000011432 0.000011603 -0.000007324 -0.000015833 -0.000011561 -0.000007024 0.000020137 0.000009402 0.000001658 0.000000272 -0.000002238 0.000003268 0.000002973 -0.000001724 0.000004405 0.000003130 -0.000004587 0.000005999 0.000004961 -0.000001439 -0.000001559 -0.000000247 0.000000250 0.000005340 -0.000004453 0.000002803 -0.000007206 0.000001449 0.000002954 -0.000003025 0.000005379 -0.000001360 -0.000001418 -0.000001743 0.000003013 0.000004396 0.000002763 0.000003585 -0.000003988 -0.000003830 0.000004626 -0.000005224 -0.000008187 0.000006185 0.000002047 -0.000013033 -0.000004377 -0.000002794 -0.000001279 -0.000002286 -0.000003533 -0.000005142 -0.000005433 250.14609999999988 AuxInfo=1/0/N:19,16,8,14,10,17,9,15,12,18,13,11,7,6,5,4,2,3,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s5;;;s5s8;s8;s2s10;s1s5;s11;s13;s7s13;s14;s7s16;s1s4;s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000119598 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:19,16,8,14,10,17,9,15,12,18,13,11,7,6,5,4,2,3,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s5;;;s5s8;s8;s2s10;s1s5;s11;s13;s7s13;s14;s7s16;s1s4;s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30045.inp" -scrdir="/scratch/" chk=000119598-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 000119598 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 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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| 0.000224 0.000054 0.129852 0.029591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.273417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.8178111039 220 516 220 70 70 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 0 250.14609999999988 AuxInfo=1/0/N:19,16,8,14,10,17,9,15,12,18,13,11,7,6,5,4,2,3,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s5;;;s5s8;s8;s2s10;s1s5;s11;s13;s7s13;s14;s7s16;s1s4;s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.832764 0.000000 3.493762 6.076043 0.000000 2.329828 5.354393 4.970297 0.000000 2.388722 4.026614 2.264758 4.126559 0.000000 3.345430 5.125572 1.280690 5.116795 1.401528 0.000000 5.509589 4.196659 8.524311 6.416203 7.097872 8.031641 0.000000 3.861122 2.836040 4.172712 5.953972 2.533737 2.990038 6.366271 0.000000 3.219951 3.108341 3.590186 4.966453 1.486050 2.432886 6.823791 1.546465 0.000000 3.395757 2.441861 4.500226 5.619471 3.080819 3.594713 5.064880 1.540066 2.593072 0.000000 3.426042 1.266854 5.560373 5.295810 3.820201 4.713589 3.804719 2.574742 3.200999 1.529042 0.000000 1.506105 4.310234 2.720120 2.714585 1.444429 2.493845 6.821007 3.695929 2.573253 3.844033 4.161615 0.000000 3.861306 2.404523 6.386672 5.509100 4.926790 5.753266 2.460129 3.962633 4.586943 2.606099 1.504341 4.989392 0.000000 4.225853 3.706245 6.390884 5.979993 5.390928 5.943631 2.847471 4.548149 5.318575 3.016726 2.574070 5.471912 1.419777 0.000000 4.620552 2.834377 7.548800 5.770626 5.943232 6.931498 1.362854 5.097505 5.536010 3.904917 2.523093 5.791360 1.423732 2.433286 0.000000 5.194053 4.845236 7.535144 6.616377 6.664705 7.216990 2.450852 5.956747 6.674395 4.427390 3.847235 6.571859 2.440832 1.410881 2.768520 0.000000 5.729535 4.995758 8.493889 6.787315 7.382278 8.129640 1.369355 6.697226 7.284278 5.241214 4.284155 7.137733 2.782464 2.431157 2.330955 1.414561 0.000000 1.410110 4.546470 4.597103 1.250145 3.667784 4.642349 5.418848 5.168939 4.449192 4.599875 4.277232 2.451000 4.372211 4.747941 4.762280 5.412803 5.688537 0.000000 2.409214 4.720447 5.649457 2.471440 4.786881 5.684492 4.343366 5.775371 5.400477 4.832536 4.267654 3.790308 3.832624 4.002374 4.012801 4.324992 4.462375 1.511241 0.000000 4.717778 2.689421 5.213024 6.675247 3.450131 3.985567 6.496989 1.105662 2.146973 2.176612 2.775187 4.549521 4.217059 4.986888 5.185104 6.363157 6.968985 5.929494 6.477488 0.000000 4.456060 3.914878 3.887052 6.616321 2.810752 2.715956 7.214680 1.104352 2.170945 2.168626 3.505339 4.157123 4.763223 5.098347 6.005594 6.499305 7.396086 5.839824 6.480389 1.786885 0.000000 3.058888 2.456688 4.358725 4.509768 2.097274 3.342051 6.260727 2.178408 1.100947 2.856232 2.894178 2.603393 4.245640 5.206186 4.955730 6.486975 6.892888 4.055582 4.971512 2.470396 3.081199 0.000000 4.178582 3.923283 3.917033 5.705346 2.117418 2.725672 7.842687 2.178699 1.105503 3.531509 4.180704 3.246833 5.620396 6.376796 6.527327 7.747155 8.349436 5.354714 6.415687 2.460331 2.482326 1.789105 0.000000 2.709625 3.162597 3.755973 5.023842 2.724651 3.100059 5.196283 2.186471 2.817870 1.108072 2.152404 3.306004 2.832198 2.893759 4.177032 4.240559 5.189434 3.955849 4.202597 3.096521 2.557782 3.170888 3.826360 0.000000 4.372597 3.145623 5.155526 6.626354 4.036326 4.288979 5.226342 2.177395 3.532429 1.109309 2.153263 4.880540 2.854928 2.938792 4.194607 4.288725 5.231777 5.544947 5.596271 2.567131 2.431776 3.885428 4.340680 1.771427 0.000000 2.130266 5.391462 2.283394 2.815114 2.085061 2.580973 7.636531 4.543187 3.456058 4.691275 5.148109 1.102904 5.867915 6.171307 6.699452 7.196034 7.833548 2.791239 4.164738 5.468949 4.809430 3.645404 3.972982 3.993123 5.652436 0.000000 2.128297 4.273472 3.665519 2.539429 2.114571 3.326670 6.974914 4.110592 2.770446 4.400297 4.437118 1.101964 5.323413 6.029744 5.911023 7.099124 7.480044 2.636018 4.050449 4.765776 4.723462 2.440391 3.278159 4.071668 5.494102 1.817755 0.000000 4.170768 4.080668 5.742124 6.165158 5.025868 5.338192 3.941874 4.180231 5.067869 2.668116 2.826199 5.285534 2.193013 1.094465 3.438890 2.175005 3.427271 4.923691 4.384025 4.758473 4.515949 5.184469 6.090879 2.360209 2.415382 5.887624 6.001643 0.000000 4.848785 2.499633 7.847238 5.790732 6.015268 7.137668 2.098227 5.162155 5.439749 4.230915 2.711850 5.844827 2.179395 3.428150 1.095169 3.863565 3.313275 4.941717 4.402366 5.090420 6.170674 4.694642 6.339799 4.649824 4.652347 6.827820 5.767022 4.352440 0.000000 5.810391 5.834461 7.847740 7.238432 7.264971 7.652095 3.427778 6.630237 7.401837 5.091756 4.754437 7.189387 3.443454 2.187460 3.861977 1.094261 2.179890 6.031103 4.906049 7.111664 7.035236 7.325639 8.469577 4.775568 4.828302 7.697133 7.820833 2.523412 4.956752 0.000000 6.646122 6.053754 9.433354 7.512483 8.410018 9.138919 2.092330 7.787977 8.362636 6.321013 5.378250 8.092504 3.877772 3.434409 3.304878 2.189884 1.095883 6.465665 5.119268 8.059428 8.468173 7.956381 9.432810 6.226324 6.271745 8.735186 8.427226 4.348269 4.182815 2.526992 0.000000 2.903125 4.166760 6.340695 3.003896 5.128941 6.176366 3.501761 5.748190 5.450520 4.770634 3.877593 4.243973 3.326596 3.776137 3.176287 4.044852 3.891419 2.149780 1.105553 6.285601 6.584108 4.851458 6.470067 4.374129 5.518370 4.830217 4.319295 4.397122 3.447632 4.807282 4.573337 0.000000 2.513749 4.750230 5.396935 3.302171 4.754477 5.457693 4.156058 5.516063 5.395095 4.394535 4.021206 3.996665 3.433777 3.248615 3.879672 3.554703 3.978723 2.168683 1.100611 6.282903 6.110228 5.142346 6.460055 3.654446 5.005456 4.339086 4.505372 3.500741 4.507523 4.004849 4.662265 1.784552 0.000000 3.306449 5.768904 6.337487 2.668745 5.688735 6.530248 4.934855 6.851549 6.405895 5.918880 5.351623 4.559286 4.813954 4.874981 4.837301 4.959247 4.972329 2.143870 1.100455 7.567900 7.528873 5.966468 7.386835 5.242584 6.657287 4.746277 4.759862 5.273655 5.217504 5.417314 5.437248 1.786097 1.808971 0.000000 C12H15N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:19,16,8,14,10,17,9,15,12,18,13,11,7,6,5,4,2,3,1/CRV:2.3,4.3,6.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:34OO1O1O1NN2N2CCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s3s5;;;s5s8;s8;s2s10;s1s5;s11;s13;s7s13;s14;s7s16;s1s4;s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5236590 0.2491820 0.2054539 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= 10440 NPrTT= 53745 LenC2= 9417 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.28D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.806132726879 -929.877176943681 -0.071044216802 -929.903195683056 -0.026018739375 -929.325154109416 0.578041573640 -930.146971592293 -0.821817482876 -930.161364661776 -0.014393069483 -930.186147982408 -0.024783320632 -930.191819746796 -0.005671764388 -930.192560798037 -0.000741051241 -930.192573165473 -0.000012367436 -930.192775143587 -0.000201978114 -930.192775339840 -0.000000196254 -930.192774878923 0.000000460918 -930.192775717988 -0.000000839066 -930.192775815544 -0.000000097556 -930.192775835239 -0.000000019695 -930.192775835888 -0.000000000650 -930.192775835952 -0.000000000063 -930.192775835998 -0.000000000046 -930.192775836001 -0.000000000003 -930.192775836 20 9.259897699792e+02 -5.058523128047e+03 1.759522771128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907123. 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= 24310 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= 1.05D-14 1.00D-09 XBig12= 3.57D+02 1.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.94D+02 2.64D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.15D-01 7.41D-02. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 5.39D-04 1.69D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.11D-07 3.02D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.12D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.07D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.313 -28.935 138.629 -1.483 1.032 150.760 317.617 -54.038 236.829 11.809 4.312 363.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.500S 2017-08-25T17:02:49.000+02:00 -18.82286 -18.79430 -18.77569 -18.77515 -14.12493 -14.08019 -14.02367 -10.04548 -10.01198 -10.00535 -9.96426 -9.95972 -9.95396 -9.95371 -9.94912 -9.94443 -9.92463 -9.91864 -9.91798 -1.05714 -1.02184 -0.97105 -0.94719 -0.89029 -0.88924 -0.76806 -0.74249 -0.72469 -0.71831 -0.68205 -0.67755 -0.62077 -0.59867 -0.58392 -0.54692 -0.52895 -0.51046 -0.49023 -0.47533 -0.47372 -0.45981 -0.45109 -0.44637 -0.44029 -0.43061 -0.42092 -0.41339 -0.40379 -0.39996 -0.39108 -0.38688 -0.38442 -0.37895 -0.37142 -0.35616 -0.35108 -0.34093 -0.33746 -0.33451 -0.33048 -0.32779 -0.31971 -0.28590 -0.27572 -0.26434 -0.25446 -0.23618 -0.23330 -0.21540 -0.20056 -0.12136 -0.11330 -0.08490 -0.05975 -0.03654 0.03911 0.06503 0.06753 0.06945 0.07622 0.08135 0.08968 0.09236 0.10024 0.10911 0.11301 0.11522 0.12865 0.13318 0.13547 0.13843 0.14304 0.15271 0.15999 0.16615 0.16764 0.17242 0.17736 0.18244 0.19423 0.20421 0.20615 0.20862 0.21862 0.22387 0.22793 0.23596 0.24837 0.25025 0.25963 0.26658 0.27044 0.28161 0.29499 0.30522 0.30874 0.32036 0.32886 0.33406 0.33500 0.34106 0.34764 0.36523 0.37079 0.37611 0.37961 0.38979 0.39661 0.39770 0.41492 0.41784 0.42226 0.42693 0.43560 0.44540 0.46005 0.46991 0.48391 0.49405 0.50179 0.52639 0.53844 0.54991 0.55628 0.56634 0.58502 0.59484 0.60720 0.61659 0.62198 0.62995 0.64222 0.64957 0.65666 0.68520 0.69558 0.71241 0.72786 0.73858 0.76994 0.77800 0.80993 0.81500 0.82562 0.84768 0.86564 0.88446 0.89189 0.90197 0.91856 0.92918 0.93337 0.94815 0.97471 0.99486 1.00620 1.01856 1.02628 1.06902 1.07402 1.09404 1.09893 1.11480 1.13643 1.14193 1.16444 1.16764 1.19400 1.22419 1.23942 1.28533 1.30452 1.33571 1.33978 1.37647 1.44063 1.47696 1.61055 1.62361 1.66472 1.72163 22.30241 22.34813 22.45739 22.46058 22.52253 22.54896 22.58026 22.60567 22.60932 22.65063 22.66651 22.70519 31.29304 31.43575 31.49741 41.47135 41.48730 41.50302 41.53323 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 O N N N 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 -0.274409 -0.222725 -0.256526 -0.237385 -0.090167 0.069087 0.005333 -0.401180 -0.382544 -0.520693 0.143674 -0.272825 0.294518 -0.271509 -0.448782 -0.203365 -0.326581 0.318292 -0.745410 0.224737 0.239577 0.263662 0.242500 0.263490 0.242907 0.276386 0.262831 0.261715 0.293109 0.239260 0.251246 0.262751 0.246356 0.252668 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 O O O O N N N C C C C C C C C C C C C -0.274409 -0.222725 -0.256526 -0.237385 -0.090167 0.069087 0.005333 0.063134 0.123618 -0.014296 0.143674 0.266392 0.294518 -0.009794 -0.155673 0.035895 -0.075335 0.318292 0.016364 0.00000 -9.60490353e-01 -7.91553219e-01 7.98937819e-01 1.88313108e+02 -2.89353251e+01 1.38628813e+02 -1.48272342e+00 1.03220512e+00 1.50760310e+02 -7.4363 -6.4221 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