Gaussian 09 GINC-KIMIK2021 CBGUSER 000015632 EM64L-G09RevD.01 22-Apr-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 312.15099999999984 0 1 AuxInfo=1/0/N:23,19,20,22,17,12,15,18,13,21,16,14,10,8,9,11,1,5,3,6,7,2,4/E:(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:35O1OO1OO1O1O1NNN2NCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s7;s9;s1s8s12;s3s8s9;s8;s2s5s15;s10;s4s17;s2;s18;s4s11;s20s21;s19;s12;s12;s15;s15;s17;s19;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24184.inp" -scrdir="/scratch/" chk=000015632.chk nprocshared=4 mem=7GB #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 000015632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 15 15 15 17 17 18 19 19 19 20 20 21 22 23 23 23 13 16 19 14 18 21 16 11 11 13 14 15 10 12 14 17 21 13 24 25 16 26 27 18 28 20 23 29 30 22 31 22 32 33 34 35 1.2241 1.3614 1.4316 1.2242 1.3449 1.3587 1.2267 1.2658 1.2658 1.3801 1.3853 1.4495 1.3411 1.4332 1.3939 1.2942 1.3961 1.5168 1.0933 1.0933 1.5106 1.0944 1.0943 1.4536 1.1028 1.3554 1.5139 1.0956 1.0957 1.4152 1.0807 1.3756 1.0809 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 18 13 13 14 10 10 12 9 6 6 7 9 9 9 13 13 24 1 1 8 3 3 8 8 8 8 16 16 26 2 2 5 10 10 18 4 4 17 2 2 2 23 23 29 18 18 22 4 4 11 20 20 21 19 19 19 33 33 34 2 4 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 21 14 15 15 12 14 14 17 7 21 21 13 24 25 24 25 25 8 12 12 8 9 9 16 26 27 26 27 27 5 15 15 18 28 28 17 20 20 23 29 30 29 30 30 22 31 31 11 22 22 21 32 32 33 34 35 34 35 35 115.7443 105.4771 111.1328 124.361 124.5062 122.7405 123.0643 114.1951 113.6381 120.6406 119.6861 119.6732 100.0817 111.6515 111.6938 108.9957 109.015 114.3886 127.588 123.5683 108.8432 127.411 126.8427 105.7458 113.2022 108.6532 108.6377 107.9206 107.9276 110.5013 125.4225 112.4294 122.148 121.9771 125.985 112.0379 116.8029 112.6806 130.5165 109.006 109.4564 109.455 109.7437 109.7442 109.4211 105.152 127.5767 127.2713 115.5122 110.5564 133.9314 106.1339 127.2435 126.6226 110.98 110.5864 110.5803 108.8695 108.8636 106.8465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 19 19 16 16 16 21 21 18 18 14 14 15 15 13 13 15 15 13 13 13 14 14 14 12 14 10 10 10 14 14 14 10 10 12 12 9 9 6 6 7 7 9 9 24 24 25 25 8 8 26 26 27 27 10 10 28 28 4 4 17 17 2 2 2 29 29 29 30 30 30 18 18 31 31 4 4 11 11 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 16 16 19 19 19 18 18 21 21 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 12 12 12 12 12 12 14 14 14 14 17 17 21 21 21 21 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 5 15 23 29 30 17 20 11 22 1 12 1 12 3 9 3 9 16 26 27 16 26 27 17 17 13 24 25 13 24 25 3 8 3 8 18 28 4 22 4 22 1 8 1 8 1 8 2 5 2 5 2 5 4 20 4 20 22 31 22 31 33 34 35 33 34 35 33 34 35 21 32 21 32 20 32 20 32 0.0069 179.953 179.9954 -59.9643 59.9553 -179.9986 0.0017 -179.9724 0.0039 -179.8589 0.3871 0.1098 -179.6442 179.8822 -0.3634 -0.0865 179.6679 89.6097 -30.2602 -150.5222 -90.4257 149.7044 29.4424 -0.0873 -179.9982 -179.8998 64.8686 -64.6298 0.0183 -115.2133 115.2883 -0.1222 -179.8784 179.96 0.2038 -179.9734 -0.0217 179.953 -0.0162 -0.0666 179.9641 179.9956 -0.2384 -62.7762 116.9898 62.7127 -117.5213 -0.3613 179.5867 119.9266 -60.1254 -120.6346 59.3134 179.9793 -0.0211 0.0215 -179.9789 -0.0064 179.9913 179.994 -0.0083 179.9983 -59.0687 59.0769 60.1356 -178.9315 -60.7859 -60.1403 60.7926 178.9383 0.0083 179.9971 -179.9893 -0.0005 -0.0078 -179.9967 179.9626 -0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 10277 LenP2D= 32445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.35D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00225 0.00579 0.00784 0.00936 0.01336 0.01384 0.01507 0.01743 0.01796 0.02013 0.02072 0.02080 0.02129 0.02213 0.02282 0.02288 0.02423 0.02505 0.02572 0.03380 0.03916 0.04092 0.05032 0.05232 0.05496 0.05532 0.05676 0.05850 0.06563 0.07259 0.08531 0.09989 0.10013 0.10478 0.11208 0.13460 0.13628 0.14629 0.15972 0.16007 0.16009 0.16079 0.16097 0.20243 0.21644 0.22126 0.22348 0.23314 0.23892 0.24249 0.24704 0.24838 0.24944 0.24989 0.25000 0.25009 0.25047 0.25069 0.25257 0.25831 0.27837 0.29526 0.30940 0.31989 0.32327 0.33764 0.34152 0.34177 0.34241 0.34302 0.34317 0.34374 0.34438 0.34464 0.34667 0.35887 0.35958 0.37516 0.37709 0.38834 0.39888 0.41366 0.44329 0.45687 0.45742 0.47205 0.48684 0.49460 0.51609 0.51893 0.52949 0.61469 0.75693 0.76867 0.80912 0.92036 0.93411 0.94909 RFO step: Lambda=-4.72798936D-08. 1 2 3 0.00246639 0.00000436 0.00000000 0.00000178 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.36275 2.61618 2.83961 2.34821 2.66893 2.64301 2.36001 2.45744 2.44380 2.64972 2.70080 2.75294 2.57968 2.79817 2.69034 2.50093 2.70767 2.90523 2.08987 2.08984 2.90322 2.08467 2.08624 2.72567 2.08285 2.65315 2.87914 2.08700 2.08706 2.70071 2.05455 2.63491 2.05365 2.08827 2.08522 2.08485 2.02300 1.84300 1.98055 2.16688 2.12972 2.23779 2.08544 1.95995 2.07117 2.18656 2.02238 2.07424 1.79358 1.95614 1.95839 1.92262 1.93005 1.90137 2.20584 2.21977 1.85757 2.20208 2.24833 1.83272 2.00113 1.90955 1.89890 1.87794 1.87832 1.89544 2.17815 1.96037 2.14461 2.06645 2.18783 2.02891 2.01450 1.91417 2.35452 1.86391 1.88184 1.88119 1.96993 1.96991 1.89298 1.87144 2.18065 2.23109 2.05935 1.93887 2.28497 1.85730 2.23712 2.18877 1.91196 1.93845 1.93706 1.88809 1.88937 1.89757 -0.00512 3.12565 -3.10556 -0.98391 1.05635 -3.14121 0.00015 3.14149 -0.00020 3.11751 -0.02694 0.09201 -3.05244 -3.12462 0.02694 -0.09633 3.05523 1.44288 -0.66828 -2.73654 -1.57307 2.59895 0.53070 0.00044 3.13849 3.13873 1.07502 -1.07089 0.00047 -2.06324 2.07403 -0.00236 3.12891 3.13623 -0.01569 -3.14120 0.00032 3.14097 -0.00050 -0.00070 3.14102 -3.12915 0.01534 -1.04199 2.10249 1.06075 -2.07795 0.06447 -3.08771 2.19293 -0.95925 -2.05063 1.08038 3.13735 -0.00394 -0.00418 3.13773 -0.00005 3.14118 3.14124 -0.00071 3.13727 -1.06126 1.05189 1.07236 -3.12617 -1.01301 -1.08181 1.00285 3.11600 -0.00007 3.14125 -3.14129 0.00003 0.00017 -3.14115 -3.14154 0.00032 -0.00001 -0.00001 -0.00005 -0.00002 0.00004 -0.00003 0.00003 -0.00007 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00006 0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00003 -0.00002 0.00015 0.00003 -0.00006 -0.00013 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00003 -0.00005 -0.00004 -0.00013 0.00008 0.00017 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00001 -0.00013 0.00006 -0.00005 0.00000 0.00005 0.00006 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00009 -0.00003 0.00012 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00006 0.00023 -0.00022 -0.00007 0.00008 0.00004 0.00003 -0.00002 -0.00002 0.00010 0.00009 -0.00019 -0.00009 -0.00001 0.00010 -0.00004 -0.00013 0.00002 -0.00002 0.00013 0.00002 -0.00001 0.00014 -0.00014 0.00004 0.00002 -0.00007 -0.00004 -0.00005 0.00009 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00046 0.00006 -0.00258 -0.00270 -0.00273 -0.00003 0.00000 0.00001 0.00001 -0.00025 -0.00022 0.00032 0.00034 0.00031 0.00020 -0.00026 -0.00037 -0.00295 -0.00300 -0.00305 -0.00234 -0.00238 -0.00244 -0.00010 0.00004 0.00010 0.00023 0.00005 -0.00003 0.00009 -0.00009 -0.00033 -0.00021 -0.00020 -0.00009 -0.00004 -0.00002 -0.00009 -0.00009 -0.00014 -0.00014 0.00017 0.00015 0.00011 0.00009 0.00019 0.00016 0.00259 0.00220 0.00280 0.00241 0.00285 0.00246 0.00013 0.00009 0.00012 0.00008 0.00000 0.00003 0.00004 0.00007 -0.00028 -0.00026 -0.00026 -0.00009 -0.00007 -0.00007 -0.00021 -0.00019 -0.00019 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00011 -0.00002 0.00008 0.00002 0.00002 -0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00010 0.00007 -0.00009 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00006 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00003 0.00003 0.00003 -0.00006 0.00009 0.00005 -0.00011 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00014 -0.00019 -0.00001 0.00004 -0.00002 -0.00007 0.00002 0.00005 -0.00004 -0.00005 0.00009 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00011 -0.00005 0.00000 -0.00006 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 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-0.00059 -0.00059 -0.00055 -0.00037 -0.00036 -0.00032 -0.00037 -0.00036 -0.00032 0.00005 -0.00001 0.00003 -0.00003 -0.00010 -0.00004 -0.00006 0.00000 2.36272 2.61616 2.83965 2.34823 2.66895 2.64290 2.36004 2.45738 2.44381 2.64972 2.70083 2.75298 2.57974 2.79816 2.69029 2.50090 2.70782 2.90531 2.08986 2.08984 2.90324 2.08462 2.08628 2.72569 2.08285 2.65316 2.87912 2.08703 2.08705 2.70075 2.05455 2.63489 2.05364 2.08828 2.08520 2.08485 2.02296 1.84303 1.98055 2.16681 2.12975 2.23781 2.08540 1.95997 2.07123 2.18659 2.02240 2.07419 1.79357 1.95617 1.95834 1.92262 1.93007 1.90138 2.20581 2.21982 1.85755 2.20206 2.24835 1.83273 2.00111 1.90993 1.89849 1.87786 1.87844 1.89546 2.17810 1.96038 2.14465 2.06651 2.18787 2.02880 2.01442 1.91414 2.35463 1.86390 1.88169 1.88132 1.96986 1.97004 1.89294 1.87144 2.18076 2.23099 2.05940 1.93889 2.28489 1.85728 2.23704 2.18886 1.91196 1.93844 1.93704 1.88810 1.88935 1.89762 -0.00466 3.12563 -3.10943 -0.98795 1.05225 -3.14127 0.00008 3.14156 -0.00010 3.11733 -0.02714 0.09215 -3.05232 -3.12442 0.02701 -0.09645 3.05498 1.43885 -0.67247 -2.74072 -1.57675 2.59511 0.52686 0.00033 3.13878 3.13889 1.07517 -1.07074 0.00025 -2.06347 2.07381 -0.00272 3.12868 3.13620 -0.01558 -3.14088 0.00036 3.14088 -0.00063 -0.00079 3.14088 -3.12893 0.01558 -1.04174 2.10277 1.06102 -2.07766 0.06867 -3.08398 2.19754 -0.95511 -2.04598 1.08456 3.13731 -0.00396 -0.00396 3.13796 -0.00004 3.14121 3.14124 -0.00069 3.13667 -1.06185 1.05134 1.07200 -3.12653 -1.01334 -1.08217 1.00249 3.11568 -0.00002 3.14124 -3.14126 0.00000 0.00007 -3.14120 3.14159 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.008936 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.360214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 15 15 15 17 17 18 19 19 19 20 20 21 22 23 23 23 13 16 19 14 18 21 16 11 11 13 14 15 10 12 14 17 21 13 24 25 16 26 27 18 28 20 23 29 30 22 31 22 32 33 34 35 1.2503 1.3844 1.5027 1.2426 1.4123 1.3986 1.2489 1.3004 1.2932 1.4022 1.4292 1.4568 1.3651 1.4807 1.4237 1.3234 1.4328 1.5374 1.1059 1.1059 1.5363 1.1032 1.104 1.4424 1.1022 1.404 1.5236 1.1044 1.1044 1.4292 1.0872 1.3943 1.0867 1.1051 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 18 13 13 14 10 10 12 9 6 6 7 9 9 9 13 13 24 1 1 8 3 3 8 8 8 8 16 16 26 2 2 5 10 10 18 4 4 17 2 2 2 23 23 29 18 18 22 4 4 11 20 20 21 19 19 19 33 33 34 2 4 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 21 14 15 15 12 14 14 17 7 21 21 13 24 25 24 25 25 8 12 12 8 9 9 16 26 27 26 27 27 5 15 15 18 28 28 17 20 20 23 29 30 29 30 30 22 31 31 11 22 22 21 32 32 33 34 35 34 35 35 115.9091 105.596 113.477 124.1534 122.0237 128.2161 119.4868 112.2968 118.6693 125.2808 115.8738 118.8454 102.7648 112.0786 112.2073 110.1581 110.5836 108.9405 126.3851 127.1835 106.4311 126.17 128.82 105.0072 114.6565 109.4094 108.7991 107.598 107.62 108.601 124.7985 112.3211 122.8774 118.3991 125.3532 116.2477 115.4221 109.6741 134.9038 106.7941 107.8213 107.7845 112.8685 112.8677 108.4597 107.2257 124.9422 127.8321 117.9922 111.0888 130.919 106.4154 128.1775 125.4071 109.5472 111.0652 110.9856 108.1796 108.2531 108.7229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 16 16 16 21 21 18 18 14 14 15 15 13 13 15 15 13 13 13 14 14 14 12 14 10 10 10 14 14 14 10 10 12 12 9 9 6 6 7 7 9 9 24 24 25 25 8 8 26 26 27 27 10 10 28 28 4 4 17 17 2 2 2 29 29 29 30 30 30 18 18 31 31 4 4 11 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 16 16 19 19 19 18 18 21 21 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 12 12 12 12 12 12 14 14 14 14 17 17 21 21 21 21 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 5 15 23 29 30 17 20 11 22 1 12 1 12 3 9 3 9 16 26 27 16 26 27 17 17 13 24 25 13 24 25 3 8 3 8 18 28 4 22 4 22 1 8 1 8 1 8 2 5 2 5 2 5 4 20 4 20 22 31 22 31 33 34 35 33 34 35 33 34 35 21 32 21 32 20 32 20 -0.2931 179.0866 -177.9355 -56.3739 60.5243 -179.9778 0.0087 179.9942 -0.0116 178.6203 -1.5436 5.2719 -174.8921 -179.0276 1.5434 -5.5192 175.0517 82.6707 -38.2898 -156.7921 -90.1306 148.9089 30.4066 0.0253 179.8224 179.8361 61.5939 -61.3575 0.027 -118.2152 118.8334 -0.135 179.2734 179.6927 -0.8989 -179.9775 0.0181 179.9645 -0.0284 -0.04 179.9671 -179.2869 0.8788 -59.7017 120.464 60.7763 -119.058 3.6941 -176.9125 125.6456 -54.961 -117.4923 61.9012 179.7567 -0.2255 -0.2393 179.7786 -0.0029 179.9762 179.98 -0.041 179.7523 -60.8059 60.269 61.4419 -179.1162 -58.0413 -61.983 57.4589 178.5338 -0.0042 179.9801 -179.9825 0.0018 0.01 -179.9749 180.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.15099999999984 AuxInfo=1/0/N:23,19,20,22,17,12,15,18,13,21,16,14,10,8,9,11,1,5,3,6,7,2,4/E:(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:35O1OO1OO1O1O1NNN2NCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s7;s9;s1s8s12;s3s8s9;s8;s2s5s15;s10;s4s17;s2;s18;s4s11;s20s21;s19;s12;s12;s15;s15;s17;s19;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606471 0.000000 4.608388 3.641248 0.000000 7.050945 8.169392 6.435504 0.000000 4.599479 2.300829 4.608343 10.099616 0.000000 10.519497 11.509845 9.599899 3.494664 13.493262 0.000000 9.022200 10.479580 9.028930 2.611010 12.479088 2.199464 0.000000 2.337497 2.602170 2.340575 6.743371 3.619103 10.197354 9.128674 0.000000 3.447548 4.034800 2.342641 4.583552 5.629950 8.002148 7.060331 2.215898 0.000000 4.716597 5.097928 2.863242 3.580348 6.777881 6.857406 6.166249 3.506496 1.341054 0.000000 9.289691 10.420460 8.650230 2.330086 12.402754 1.265813 1.265778 9.073286 6.905418 5.836844 0.000000 2.419150 4.140954 3.550140 4.732231 5.763103 8.225987 6.924902 2.357405 1.433217 2.435473 7.029836 0.000000 1.224097 3.213002 3.464794 6.245305 4.479721 9.739844 8.424172 1.380061 2.261820 3.570353 8.546511 1.516783 0.000000 3.466152 3.234762 1.224164 5.904173 4.487516 9.254676 8.424614 1.385328 1.393922 2.404408 8.204468 2.373753 2.280845 0.000000 2.953539 2.388423 2.958523 8.182296 2.399743 11.622213 10.578143 1.449491 3.621120 4.853243 10.511102 3.762076 2.502729 2.509029 0.000000 3.628770 1.361353 3.646048 8.879113 1.226676 12.283655 11.253172 2.471506 4.429185 5.596251 11.184266 4.559456 3.343137 3.355626 1.510625 0.000000 5.053665 5.952996 4.136848 2.384266 7.769292 5.802876 4.918361 4.394998 2.205682 1.294160 4.700392 2.635169 4.074085 3.522355 5.820761 6.555235 0.000000 6.491244 7.243824 5.199179 1.344900 9.101236 4.454156 3.933750 5.795620 3.581605 2.404214 3.451251 4.077784 5.527652 4.801032 7.197901 7.899194 1.453590 0.000000 4.778443 1.431620 4.813833 9.091107 2.709722 12.312256 11.316048 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13248 0.85918 0.97660 0.84066 1.26531 1.01519 1.11441 0.36634 0.33331 0.26732 1.13230 0.85935 0.94856 0.87048 1.20828 1.02649 1.22329 0.38780 0.16357 0.41548 1.13249 0.85918 0.97814 0.83624 1.29591 1.04962 1.04831 0.41626 0.35137 0.21471 1.13228 0.85930 0.95923 0.86138 1.02056 1.22417 1.22578 0.15200 0.41478 0.32747 1.13250 0.85917 0.97650 0.84960 1.06417 1.27880 1.04832 0.20984 0.42562 0.36872 1.13271 0.85886 0.98724 0.92864 0.97040 1.05721 1.28057 0.23136 0.35773 0.40362 1.13272 0.85884 0.98834 0.92961 1.36907 1.03905 0.89757 0.44176 0.35055 0.19433 1.15911 0.83101 0.82682 0.67317 0.98639 1.14022 1.00648 0.09226 0.38730 0.05151 1.15908 0.83107 0.82811 0.66979 0.95704 1.17458 0.98794 0.12210 0.36488 0.08528 1.15982 0.83015 0.90116 0.76140 0.86169 0.88380 1.15245 -0.09560 0.22872 0.20035 1.15949 0.83059 0.89369 0.57637 0.99797 0.99870 0.98375 0.11835 0.27557 0.10601 1.17415 0.81418 0.73625 0.65915 0.92490 0.96377 0.82429 0.14068 0.22437 0.04880 1.17443 0.81400 0.79257 0.21443 0.90819 0.76744 0.85288 0.12775 0.13509 0.07249 1.17434 0.81441 0.79552 0.03732 0.85714 0.81390 0.88353 0.14893 0.13697 0.05870 1.17419 0.81418 0.73626 0.67884 0.76249 0.94004 0.99567 0.04220 0.15102 0.20974 1.17454 0.81403 0.80937 0.18334 0.87078 0.85601 0.75095 0.04793 0.04988 0.15385 1.17423 0.81413 0.75893 0.53294 0.88968 0.83238 0.92824 -0.01478 0.23961 0.22093 1.17431 0.81383 0.77828 0.30285 0.86851 0.86433 0.85580 -0.14111 0.16094 -0.05051 1.17432 0.81426 0.75015 0.57776 0.90059 0.74870 0.97295 0.09479 0.02536 0.16926 1.17426 0.81415 0.75421 0.50504 0.90793 0.81477 0.94773 0.06473 0.20142 0.13586 1.17420 0.81411 0.77901 0.20185 0.75499 0.93637 0.90682 -0.03590 0.18098 0.03576 1.17433 0.81414 0.75807 0.51096 0.93871 0.79285 0.90894 0.09319 0.21193 0.12458 1.17418 0.81434 0.72660 0.67511 0.90475 0.90532 0.92970 0.17664 0.17052 0.20756 0.50870 0.19719 0.50892 0.19881 0.50497 0.20612 0.50460 0.20577 0.51192 0.23498 0.51668 0.24961 0.51678 0.25057 0.50714 0.19242 0.50751 0.19520 0.51091 0.26563 0.51261 0.25919 0.51225 0.25571 -3.3252 -1.0929 1.0268 3.6477 -189.2598 -120.0896 -142.8719 7.4277 21.7321 5.3771 -38.5194 30.6508 7.8686 7.4277 21.7321 5.3771 -228.5136 0.4669 22.0641 -27.1401 -28.7588 105.2642 24.6378 -16.9529 5.7140 -32.6752 -17387.2801 -1154.1874 -1094.5378 236.2651 814.3203 38.5774 17.5766 58.3462 3.9832 -2151.5790 -2481.0706 -386.2795 83.7208 -28.9577 -10.4367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.15099999999984 AuxInfo=1/0/N:23,19,20,22,17,12,15,18,13,21,16,14,10,8,9,11,1,5,3,6,7,2,4/E:(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:35O1OO1OO1O1O1NNN2NCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s7;s9;s1s8s12;s3s8s9;s8;s2s5s15;s10;s4s17;s2;s18;s4s11;s20s21;s19;s12;s12;s15;s15;s17;s19;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605815 0.000000 4.702969 3.689775 0.000000 7.590181 8.314338 6.457400 0.000000 4.558430 2.334459 4.675643 10.294744 0.000000 11.173758 11.638667 9.525935 3.583674 13.637609 0.000000 9.837734 10.814408 9.171869 2.715106 12.876592 2.303499 0.000000 2.368403 2.671532 2.383908 6.974210 3.686445 10.433942 9.553280 0.000000 3.580513 4.056346 2.406015 4.725583 5.703521 8.170870 7.347633 2.263444 0.000000 4.899589 5.107142 2.882987 3.622780 6.837541 6.921986 6.323911 3.560582 1.365106 0.000000 9.982821 10.636202 8.690411 2.426994 12.656524 1.300419 1.293201 9.387767 7.130176 5.954850 0.000000 2.500052 4.115298 3.620640 5.128818 5.774695 8.705969 7.506877 2.355659 1.480726 2.560663 7.543312 0.000000 1.250313 3.224856 3.555980 6.643676 4.495100 10.209588 9.044074 1.402169 2.358398 3.703579 9.065219 1.537380 0.000000 3.568120 3.277888 1.242622 6.004677 4.563887 9.324347 8.677985 1.429204 1.423664 2.409057 8.361839 2.412257 2.367573 0.000000 2.970132 2.427447 2.946177 8.386495 2.450101 11.799837 10.990802 1.456795 3.661592 4.883342 10.787099 3.770615 2.526239 2.524476 0.000000 3.598973 1.384424 3.684683 9.060172 1.248865 12.431627 11.635305 2.519901 4.474334 5.629785 11.431846 4.551235 3.347420 3.402911 1.536320 0.000000 5.415236 6.056033 4.202685 2.413317 7.930370 5.892196 5.064697 4.567055 2.312674 1.323433 4.820717 2.916049 4.354302 3.613358 5.973720 6.694764 0.000000 6.857358 7.258891 5.114739 1.412339 9.150965 4.550672 4.097522 5.890089 3.630777 2.376477 3.591669 4.358404 5.783403 4.784877 7.249503 7.936569 1.442363 0.000000 4.818537 1.502659 4.935186 9.245232 2.772970 12.436140 11.644973 4.171130 5.351093 6.264930 11.469487 5.390134 4.600218 4.665564 3.817859 2.447976 7.134451 8.243386 0.000000 7.897346 7.859205 5.320642 2.302399 9.653803 4.273301 4.558110 6.595341 4.431498 3.067604 3.675558 5.439034 6.741930 5.315725 7.839221 8.495656 2.628809 1.403985 8.788364 0.000000 8.914859 9.389091 7.288437 1.398618 11.354353 2.317401 2.348038 8.116638 5.853492 4.614908 1.432835 6.428851 7.915980 7.022146 9.486555 10.141170 3.580198 2.238967 10.264949 2.261180 0.000000 9.115884 9.188732 6.749530 2.302972 11.048384 2.915929 3.687972 7.964487 5.755245 4.408055 2.571835 6.622796 8.007725 6.719394 9.240180 9.881576 3.713824 2.280804 10.057217 1.429155 1.394334 0.000000 5.291210 2.429454 5.341672 8.574914 4.258450 11.611913 10.811568 4.773428 5.339598 6.038399 10.666071 5.371091 4.972006 4.999648 4.842582 3.714804 6.708858 7.697852 1.523575 8.259812 9.546229 9.412653 0.000000 2.859657 4.188380 4.314176 4.967896 6.119582 8.515255 7.187915 3.108390 2.155605 2.944045 7.320529 1.105913 2.181377 3.162050 4.434056 4.905806 2.999320 4.374103 5.242775 5.543680 6.298133 6.622625 4.949061 0.000000 2.872168 5.143887 4.321622 4.967524 6.628121 8.515141 7.188640 3.102991 2.157170 2.944662 7.320640 1.105893 2.186781 3.167360 4.473706 5.439926 2.997898 4.372964 6.447862 5.542311 6.297778 6.621727 6.452497 1.799998 0.000000 2.728568 3.170900 3.910530 9.012960 2.725906 12.488960 11.549491 2.099361 4.334981 5.625621 11.430763 4.145237 2.710890 3.372386 1.103157 2.145236 6.619073 7.952344 4.459887 8.635144 10.173496 10.014518 5.558527 4.840658 4.664745 0.000000 3.969415 3.119881 2.605213 8.630032 2.768059 11.916874 11.296623 2.092270 3.981789 5.031961 10.980177 4.417696 3.380299 2.642574 1.103990 2.146133 6.236912 7.397819 4.412555 7.812313 9.627751 9.235813 5.470537 5.182801 5.060948 1.792399 0.000000 5.047534 6.204712 4.874223 2.552302 8.123960 6.133079 4.891664 4.709343 2.633103 2.157395 4.935946 2.626441 4.162171 4.052196 6.161272 6.875168 1.102199 2.168274 7.272351 3.530431 3.914509 4.389439 6.807823 2.503744 2.500229 6.674802 6.587145 0.000000 5.658489 2.119781 5.015108 9.805280 2.685427 12.889526 12.268989 4.664353 5.882746 6.710134 11.992172 6.139106 5.343917 5.014269 4.108403 2.680841 7.688451 8.714545 1.104395 9.105549 10.738121 10.395737 2.201992 6.095240 7.203071 4.823451 4.452555 7.957652 0.000000 4.833738 2.119324 5.772114 10.024063 2.737369 13.293161 12.369885 4.643291 6.051912 7.078745 12.278405 5.865259 4.899048 5.389965 4.135723 2.710253 7.897830 9.080909 1.104425 9.717803 11.109501 10.982062 2.202005 5.696522 6.859880 4.528798 4.843653 7.920589 1.792167 0.000000 7.901673 7.520622 4.711961 3.345787 9.174979 5.181010 5.638405 6.316617 4.329635 3.009125 4.709547 5.551415 6.688030 4.943547 7.436865 8.075213 3.047672 2.213993 8.446725 1.087222 3.320179 2.265081 8.027825 5.776513 5.774622 8.294585 7.280279 4.095194 8.644435 9.423196 0.000000 10.126783 10.022156 7.457218 3.344549 11.835786 2.817926 4.227705 8.859612 6.696975 5.334403 2.969009 7.645008 8.992343 7.559794 10.081491 10.701632 4.754364 3.339588 10.846455 2.267924 2.209309 1.086746 10.192587 7.665600 7.664599 10.890550 10.000009 5.470311 11.110826 11.809347 2.767724 0.000000 6.283784 3.401068 6.351265 9.424127 4.902339 12.324141 11.558717 5.857304 6.420029 7.055279 11.416329 6.443545 6.045691 6.081234 5.827244 4.575137 7.679925 8.594757 2.160807 9.108389 10.341708 10.203301 1.105064 5.957550 7.515897 6.505591 6.422189 7.773258 2.549661 2.553120 8.874783 10.940665 0.000000 4.755458 2.688439 5.584589 8.155253 4.696277 11.274380 10.281011 4.674233 5.102289 5.849660 10.258087 4.868410 4.556738 5.007598 4.952746 4.008618 6.353459 7.407899 2.178858 8.134486 9.212775 9.238066 1.103449 4.288578 5.896190 5.553925 5.737413 6.283427 3.116205 2.547178 8.041434 10.088203 1.788757 0.000000 5.584839 2.682667 4.788410 7.875895 4.663276 10.787673 10.151536 4.686314 4.890078 5.387348 9.905606 5.185670 5.023531 4.590720 4.922844 3.983621 6.081323 6.944459 2.177709 7.382977 8.752784 8.524021 1.103255 4.796716 6.282966 5.790345 5.404104 6.320636 2.549396 3.115266 7.103656 9.252378 1.789430 1.793408 0.000000 0.6043744 0.0823026 0.0811822 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 10186 LenP2D= 31929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.73D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.80670979253 -1207.92316690141 -0.116457108877 -1208.18203391519 -0.258867013781 -1204.30390065874 3.878133256449 -1207.90361734725 -3.599716688507 -1208.35986856459 -0.456251217346 -1208.16224653070 0.197622033892 -1208.38990934038 -0.227662809676 -1208.44532921027 -0.055419869893 -1208.45076512331 -0.005435913036 -1208.45248039463 -0.001715271325 -1208.45259740164 -0.000117007005 -1208.45260945932 -0.000012057684 -1208.45262935360 -0.000019894279 -1208.45262723882 0.000002114783 -1208.45262970845 -0.000002469631 -1208.45262969147 0.000000016979 -1208.45262982549 -0.000000134017 -1208.45262984374 -0.000000018249 -1208.45262984428 -0.000000000540 -1208.45262984432 -0.000000000044 -1208.45262984432 0.000000000004 -1208.45262984 22 1.205228190482e+03 -6.539771216424e+03 2.270230314232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30822410e+00 -4.29991874e-01 4.03961227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 8 7 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 -0.027304974 0.015260327 -0.031487672 0.021498919 0.010796458 -0.000582309 -0.008071730 -0.007840258 0.032931751 0.000142937 0.010986464 -0.036078930 -0.033624718 -0.004280487 0.005198296 0.029767131 -0.015255274 0.032649811 -0.016447744 0.014322104 -0.037336661 -0.013058171 0.012569095 -0.005921380 0.005686618 -0.001135699 0.000994006 -0.001479102 -0.007326791 0.024693751 0.012246239 0.000617598 -0.009253292 -0.021278150 0.003774718 0.000521360 0.011473799 -0.002529113 -0.005609780 0.009369761 -0.006868384 0.008906036 0.010225490 -0.000811505 -0.000274171 0.014276132 0.011271535 0.001145648 0.046661799 -0.001798872 -0.021482626 -0.075056255 0.013679297 -0.000906408 -0.011713483 -0.030304568 -0.008341708 0.015096762 -0.012960998 0.033571610 0.013710115 -0.004315105 0.006117484 0.015302214 -0.008215833 0.018026282 0.009448728 0.004043138 -0.000285581 0.005231853 -0.000330345 -0.008875747 0.006093347 0.003411025 -0.007853350 -0.002897022 0.005400684 -0.001086782 -0.002129837 0.003172285 0.005156616 -0.001681204 -0.000134214 0.001485272 -0.006107187 0.000423561 0.004869813 -0.007350271 0.002519266 -0.001096855 -0.003472881 0.000070615 0.001825921 0.004139673 -0.001127806 0.001294158 -0.003645887 -0.004849690 -0.001006444 0.001336269 0.000853614 -0.006656871 0.003610828 -0.003086841 0.004748752 0.075056255 0.015638457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1208.48676176349 -1208.48681573773 -0.000053974240 -1208.48681549963 0.000000238099 -1208.48681570946 -0.000000209837 -1208.48681563712 0.000000072340 -1208.48681618145 -0.000000544322 -1208.48681620767 -0.000000026223 -1208.48681620783 -0.000000000166 -1208.48681620790 -0.000000000068 -1208.48681620789 0.000000000008 -1208.48681621 10 1.203407942702e+03 -6.464266805928e+03 2.233930746807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.880954 -18.830314 -18.804612 -18.802706 -18.793377 -18.789684 -18.782682 -14.222380 -14.121438 -14.094631 -14.091404 -10.076085 -10.058915 -10.053916 -10.035567 -10.017980 -9.999593 -9.990612 -9.985266 -9.975404 -9.964196 -9.954844 -9.911654 -1.117162 -1.072226 -1.039527 -1.030869 -1.002200 -0.981064 -0.957537 -0.954756 -0.924881 -0.842039 -0.789677 -0.778226 -0.744006 -0.728238 -0.707605 -0.687255 -0.632395 -0.610678 -0.606013 -0.587639 -0.556121 -0.539939 -0.533114 -0.523036 -0.504318 -0.502420 -0.501328 -0.487093 -0.473196 -0.467466 -0.456952 -0.449968 -0.447216 -0.434807 -0.423609 -0.419056 -0.414967 -0.413650 -0.412915 -0.406429 -0.398794 -0.395479 -0.372927 -0.372339 -0.369047 -0.365779 -0.358646 -0.332809 -0.324234 -0.300240 -0.289397 -0.288230 -0.284176 -0.278901 -0.274159 -0.268928 -0.262034 -0.252263 -0.246756 -0.243240 -0.229791 -0.152147 -0.112350 -0.087526 -0.066627 -0.034197 -0.024926 0.009474 0.018506 0.023110 0.034639 0.045054 0.059281 0.067927 0.069550 0.080388 0.081222 0.092418 0.098111 0.100459 0.110618 0.113170 0.113867 0.131110 0.136926 0.143258 0.146797 0.147067 0.151009 0.155174 0.162534 0.172388 0.179082 0.181666 0.183076 0.195573 0.201624 0.209578 0.217820 0.228036 0.230987 0.240889 0.247517 0.254686 0.256075 0.264136 0.264673 0.275393 0.280249 0.285525 0.295174 0.304734 0.306976 0.309251 0.314488 0.315784 0.318761 0.322324 0.325876 0.332009 0.351203 0.359808 0.362108 0.373788 0.378635 0.384365 0.390447 0.402187 0.414894 0.427962 0.436623 0.449484 0.453478 0.458321 0.470813 0.481533 0.498087 0.508535 0.516564 0.524891 0.537622 0.541745 0.550011 0.550538 0.559568 0.576911 0.592625 0.608859 0.620386 0.629805 0.647400 0.661622 0.670876 0.703038 0.711951 0.714830 0.726267 0.735693 0.743127 0.750958 0.760301 0.762329 0.764982 0.786171 0.790514 0.801204 0.811982 0.824786 0.843430 0.850680 0.864937 0.871191 0.887235 0.892321 0.895364 0.904428 0.923441 0.941789 0.943866 0.958195 0.986448 1.002700 1.036318 1.044639 1.053046 1.063941 1.069215 1.084665 1.088262 1.124071 1.145477 1.192684 1.199240 1.232392 1.241862 1.283000 1.320968 1.345423 1.389761 1.460907 1.520753 1.557716 1.627018 1.636970 1.651692 1.702708 1.716775 1.730024 22.260280 22.314766 22.362106 22.378161 22.395189 22.468892 22.511726 22.537029 22.553628 22.600661 22.623284 22.681795 31.326830 31.369562 31.455781 31.503585 41.445342 41.469419 41.477071 41.496920 41.504964 41.524344 41.542343 29.115323 29.115771 29.116991 29.117247 29.116998 29.117078 29.117026 22.046908 22.045419 22.043658 22.046656 15.958293 15.956576 15.957267 15.954948 15.955181 15.955535 15.953645 15.956191 15.959826 15.954900 15.954676 15.956498 2.450504 2.520893 2.164163 2.453151 2.582420 2.382253 2.804297 2.815966 2.225901 1.934637 1.956349 1.852543 1.810681 1.652778 1.632474 2.016131 2.022681 1.694405 1.634204 1.719688 1.831286 1.600955 1.657161 1.805382 1.184015 1.627759 2.095361 1.604253 1.731432 1.577695 1.302505 1.501739 2.406118 1.635857 1.236827 2.336947 2.232448 1.483953 1.650072 1.653905 2.351274 1.605780 2.296233 1.502136 1.454041 1.329337 1.689567 1.347216 2.053804 1.641068 1.593805 2.173064 2.097682 2.252617 2.260573 2.461906 2.421376 2.434303 2.383333 2.570794 1.829662 2.407119 2.061144 2.154947 2.280189 2.260809 2.266533 1.788436 2.642288 2.125971 2.047957 1.777832 1.847188 2.418234 2.203100 1.600218 1.658144 1.593589 2.107461 1.547403 1.634721 1.808233 1.927716 1.455620 1.105230 1.407234 1.871952 1.832203 1.584415 1.914527 1.612193 1.230539 1.991849 1.742876 1.886225 1.797604 2.524718 1.409624 2.167322 1.723953 1.313791 1.294236 1.648214 1.472872 1.851566 2.253360 1.643884 1.900673 2.152744 2.113069 1.856249 1.690299 1.703107 1.591436 1.475666 1.720625 1.540047 1.995109 2.250989 1.543248 1.661923 2.156753 2.012744 2.027502 2.142839 2.138210 2.240782 1.794722 2.222849 2.573493 2.100704 2.668801 2.819359 2.451082 2.702703 2.782833 2.451287 2.689280 2.070265 2.502306 2.068798 2.522413 2.303896 2.562474 2.302933 2.562927 2.328131 2.542289 2.340883 2.332988 2.499322 2.311333 2.422839 2.607034 2.493455 2.440892 2.604319 2.429902 2.445882 2.538538 2.662703 2.560112 2.543258 2.405999 2.637007 2.687293 2.639471 2.811733 2.806719 2.834725 2.831740 2.784824 2.680539 2.921116 2.609322 2.828528 2.719580 3.062297 2.947683 2.868759 2.806786 2.775849 2.859761 2.568588 2.553002 2.578096 2.656166 2.912780 2.745752 3.054108 2.625021 3.082044 3.031998 3.364337 2.788131 3.001797 3.338323 3.368469 3.369987 3.839693 3.970340 4.930644 5.124448 5.073464 5.118244 5.407071 5.315613 5.344228 57.407708 57.399189 57.404254 57.406840 57.409042 57.404474 57.403769 57.387671 57.387605 57.382472 57.392333 57.386129 80.066938 80.095200 80.075682 80.045208 105.851759 105.843151 105.848888 105.845686 105.844413 105.841708 105.839131 1.203407942702D+03 PT5891.600S 2017-04-22T01:01:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O N 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 -0.170806 -0.235606 -0.182230 -0.176955 -0.213246 -0.208346 -0.201831 -0.154265 -0.179859 0.116059 0.059514 -0.510520 0.140745 0.279256 -0.504636 0.289316 -0.376286 0.372762 -0.228142 -0.320115 0.251818 -0.327708 -0.684725 0.294103 0.292267 0.288906 0.289631 0.253102 0.233716 0.232648 0.300442 0.297288 0.223459 0.228201 0.232042 0.00000 -18.78968 -18.78268 -14.22238 -14.12144 -14.09463 -14.09140 -10.07608 -10.05892 -10.05392 -10.03557 -10.01798 -9.99959 -9.99061 -9.98527 -9.97540 -9.96420 -9.95484 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-0.01603 0.23186 0.20913 1.17447 0.81391 0.77961 0.35852 0.82511 0.85588 0.84338 -0.12760 0.17153 -0.05560 1.17446 0.81422 0.75245 0.60553 0.89452 0.71356 0.96240 0.09747 0.04011 0.16598 1.17434 0.81419 0.75542 0.52638 0.90333 0.80134 0.92549 0.07400 0.20661 0.12771 1.17434 0.81413 0.77886 0.24574 0.74968 0.90999 0.88076 -0.05979 0.18558 0.04702 1.17438 0.81417 0.76003 0.51036 0.92289 0.78854 0.90732 0.08198 0.21616 0.12407 1.17421 0.81437 0.72604 0.68454 0.89603 0.90287 0.92453 0.16870 0.17579 0.20619 0.50324 0.21340 0.50347 0.21372 0.50166 0.21086 0.50027 0.21314 0.50854 0.23996 0.51212 0.24994 0.51238 0.25076 0.50500 0.19974 0.50388 0.19974 0.50634 0.27369 0.50866 0.26234 0.50820 0.25776 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O N 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 -0.186751 -0.268030 -0.187243 -0.221600 -0.231051 -0.214017 -0.198669 -0.190591 -0.207924 0.075895 0.050649 -0.468925 0.190602 0.316884 -0.494925 0.301352 -0.338631 0.360789 -0.220685 -0.308824 0.273688 -0.299907 -0.673271 0.283357 0.282814 0.287478 0.286588 0.251500 0.237937 0.236861 0.295263 0.296375 0.219973 0.229002 0.234037 0.00000 -1.35132380e+00 -3.74650255e-01 1.16853009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4347 -0.9523 0.2970 3.5766 -195.6940 -120.5265 -139.6378 10.7057 18.2694 4.6194 -43.7412 31.4263 12.3149 10.7057 18.2694 4.6194 -258.8545 -3.3007 16.0859 -31.9849 -19.1412 87.9808 27.2240 -14.3885 3.3969 -39.1322 -18308.6947 -1248.9917 -1069.1506 456.0069 657.5192 156.9468 35.0352 -16.0648 12.2710 -2280.0430 -2583.3420 -402.3719 119.9229 -55.4012 34.2190 0 -1208.4868162 5.059E-9 2.895E-5 -32.520517,23.36468,9.155837,7.9594388,13.5828535,3.4343995 C01 [X(C12H12N4O7)] -1.3513238 -0.3746503 0.116853 @ 0.000000522 -0.000007340 0.000016659 -0.000030275 -0.000054792 0.000028909 -0.000002166 0.000003656 -0.000022709 0.000056746 -0.000013906 -0.000014665 -0.000031592 -0.000009280 -0.000002936 -0.000057719 0.000024590 -0.000041832 -0.000011987 0.000010910 -0.000023519 -0.000019196 0.000001609 -0.000009591 -0.000040965 -0.000009086 -0.000015646 -0.000011601 -0.000006497 0.000037000 0.000145776 -0.000041118 0.000042886 -0.000044813 -0.000015994 0.000009437 0.000009687 0.000007740 -0.000016447 0.000022136 0.000006895 0.000030049 -0.000004748 0.000000391 -0.000008918 0.000043517 0.000019427 -0.000016954 0.000070410 0.000008494 -0.000036606 -0.000063507 0.000003486 0.000026984 0.000047059 0.000059278 -0.000012402 0.000009779 -0.000001685 0.000004530 -0.000117594 0.000023305 0.000022940 0.000024480 -0.000001394 -0.000031564 0.000008868 0.000006717 -0.000007552 0.000012630 0.000013560 -0.000005122 0.000009261 0.000005932 -0.000002480 -0.000002190 -0.000008316 0.000005575 0.000009191 0.000000464 0.000003007 0.000000239 -0.000005473 0.000011485 -0.000003370 -0.000008813 0.000002536 -0.000013735 -0.000005021 0.000010664 0.000008130 -0.000000350 0.000001564 -0.000008670 0.000001027 0.000004601 0.000000311 -0.000003790 0.000004245 -0.000007501 -0.000006491 0.000004245 -0.000007113 0.000001862 0.000001622 312.15099999999984 AuxInfo=1/0/N:23,19,20,22,17,12,15,18,13,21,16,14,10,8,9,11,1,5,3,6,7,2,4/E:(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:35O1OO1OO1O1O1NNN2NCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s7;s9;s1s8s12;s3s8s9;s8;s2s5s15;s10;s4s17;s2;s18;s4s11;s20s21;s19;s12;s12;s15;s15;s17;s19;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000015632 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H12N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.15099999999984 0 1 AuxInfo=1/0/N:23,19,20,22,17,12,15,18,13,21,16,14,10,8,9,11,1,5,3,6,7,2,4/E:(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:35O1OO1OO1O1O1NNN2NCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s7;s9;s1s8s12;s3s8s9;s8;s2s5s15;s10;s4s17;s2;s18;s4s11;s20s21;s19;s12;s12;s15;s15;s17;s19;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25126.inp" -scrdir="/scratch/" chk=000015632-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000030 0.034726 0.012936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.691562e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.4413270144 254 600 254 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.15099999999984 AuxInfo=1/0/N:23,19,20,22,17,12,15,18,13,21,16,14,10,8,9,11,1,5,3,6,7,2,4/E:(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:35O1OO1OO1O1O1NNN2NCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s7;s9;s1s8s12;s3s8s9;s8;s2s5s15;s10;s4s17;s2;s18;s4s11;s20s21;s19;s12;s12;s15;s15;s17;s19;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605815 0.000000 4.702968 3.689775 0.000000 7.590180 8.314338 6.457400 0.000000 4.558430 2.334459 4.675642 10.294744 0.000000 11.173757 11.638667 9.525935 3.583674 13.637609 0.000000 9.837733 10.814407 9.171868 2.715106 12.876592 2.303498 0.000000 2.368402 2.671531 2.383908 6.974210 3.686445 10.433942 9.553280 0.000000 3.580512 4.056346 2.406015 4.725583 5.703521 8.170869 7.347632 2.263444 0.000000 4.899589 5.107142 2.882987 3.622780 6.837541 6.921985 6.323910 3.560582 1.365107 0.000000 9.982820 10.636201 8.690410 2.426994 12.656524 1.300418 1.293201 9.387767 7.130176 5.954849 0.000000 2.500052 4.115298 3.620640 5.128818 5.774695 8.705969 7.506877 2.355660 1.480726 2.560664 7.543311 0.000000 1.250312 3.224856 3.555979 6.643676 4.495100 10.209587 9.044073 1.402169 2.358397 3.703579 9.065218 1.537379 0.000000 3.568119 3.277888 1.242621 6.004677 4.563886 9.324347 8.677985 1.429204 1.423665 2.409058 8.361840 2.412258 2.367573 0.000000 2.970132 2.427448 2.946177 8.386495 2.450101 11.799837 10.990802 1.456795 3.661592 4.883343 10.787099 3.770616 2.526239 2.524476 0.000000 3.598973 1.384425 3.684683 9.060172 1.248864 12.431626 11.635305 2.519901 4.474334 5.629785 11.431846 4.551235 3.347420 3.402910 1.536320 0.000000 5.415236 6.056033 4.202685 2.413317 7.930370 5.892196 5.064696 4.567055 2.312674 1.323433 4.820717 2.916050 4.354302 3.613359 5.973721 6.694764 0.000000 6.857357 7.258891 5.114738 1.412339 9.150965 4.550672 4.097523 5.890089 3.630776 2.376476 3.591669 4.358404 5.783402 4.784877 7.249503 7.936568 1.442362 0.000000 4.818537 1.502659 4.935185 9.245232 2.772969 12.436140 11.644972 4.171129 5.351093 6.264930 11.469487 5.390134 4.600218 4.665563 3.817860 2.447976 7.134451 8.243385 0.000000 7.897345 7.859205 5.320642 2.302399 9.653802 4.273301 4.558110 6.595341 4.431498 3.067603 3.675558 5.439034 6.741930 5.315725 7.839221 8.495656 2.628808 1.403986 8.788363 0.000000 8.914859 9.389090 7.288437 1.398618 11.354353 2.317400 2.348038 8.116638 5.853492 4.614907 1.432835 6.428851 7.915980 7.022146 9.486555 10.141170 3.580197 2.238968 10.264948 2.261180 0.000000 9.115884 9.188732 6.749530 2.302972 11.048383 2.915929 3.687972 7.964488 5.755245 4.408055 2.571835 6.622797 8.007725 6.719394 9.240181 9.881576 3.713824 2.280805 10.057217 1.429156 1.394334 0.000000 5.291210 2.429454 5.341672 8.574914 4.258450 11.611912 10.811568 4.773428 5.339598 6.038399 10.666070 5.371091 4.972006 4.999648 4.842583 3.714804 6.708859 7.697852 1.523576 8.259812 9.546229 9.412653 0.000000 2.859657 4.188380 4.314176 4.967896 6.119582 8.515255 7.187915 3.108391 2.155605 2.944045 7.320528 1.105913 2.181376 3.162051 4.434057 4.905807 2.999321 4.374103 5.242775 5.543680 6.298133 6.622626 4.949061 0.000000 2.872167 5.143887 4.321622 4.967524 6.628121 8.515141 7.188640 3.102992 2.157170 2.944662 7.320640 1.105893 2.186781 3.167361 4.473706 5.439926 2.997899 4.372964 6.447862 5.542312 6.297778 6.621728 6.452497 1.799998 0.000000 2.728568 3.170901 3.910530 9.012959 2.725906 12.488960 11.549490 2.099361 4.334980 5.625621 11.430762 4.145237 2.710889 3.372385 1.103157 2.145236 6.619073 7.952343 4.459887 8.635144 10.173495 10.014518 5.558527 4.840658 4.664745 0.000000 3.969415 3.119882 2.605213 8.630032 2.768058 11.916874 11.296623 2.092270 3.981790 5.031961 10.980177 4.417696 3.380300 2.642573 1.103990 2.146133 6.236913 7.397819 4.412555 7.812313 9.627751 9.235814 5.470538 5.182801 5.060949 1.792400 0.000000 5.047534 6.204712 4.874223 2.552302 8.123960 6.133079 4.891663 4.709344 2.633103 2.157395 4.935945 2.626441 4.162171 4.052197 6.161273 6.875169 1.102200 2.168275 7.272351 3.530432 3.914509 4.389439 6.807823 2.503744 2.500229 6.674801 6.587146 0.000000 5.658489 2.119780 5.015108 9.805280 2.685426 12.889525 12.268988 4.664352 5.882746 6.710134 11.992171 6.139106 5.343917 5.014268 4.108403 2.680841 7.688452 8.714544 1.104395 9.105549 10.738121 10.395737 2.201992 6.095240 7.203071 4.823452 4.452554 7.957652 0.000000 4.833738 2.119323 5.772114 10.024064 2.737369 13.293161 12.369885 4.643291 6.051912 7.078746 12.278406 5.865259 4.899048 5.389965 4.135724 2.710254 7.897831 9.080910 1.104425 9.717803 11.109501 10.982063 2.202005 5.696522 6.859881 4.528798 4.843653 7.920590 1.792166 0.000000 7.901673 7.520622 4.711961 3.345787 9.174978 5.181010 5.638405 6.316617 4.329635 3.009124 4.709547 5.551415 6.688029 4.943547 7.436865 8.075213 3.047672 2.213993 8.446725 1.087221 3.320179 2.265081 8.027825 5.776513 5.774623 8.294584 7.280279 4.095195 8.644435 9.423196 0.000000 10.126782 10.022155 7.457217 3.344549 11.835785 2.817926 4.227705 8.859612 6.696975 5.334402 2.969009 7.645008 8.992342 7.559794 10.081491 10.701632 4.754363 3.339588 10.846454 2.267924 2.209308 1.086745 10.192587 7.665600 7.664598 10.890549 10.000009 5.470311 11.110826 11.809347 2.767724 0.000000 6.283784 3.401067 6.351265 9.424127 4.902339 12.324141 11.558717 5.857304 6.420029 7.055280 11.416329 6.443545 6.045691 6.081234 5.827245 4.575138 7.679926 8.594757 2.160807 9.108389 10.341708 10.203302 1.105064 5.957551 7.515897 6.505591 6.422189 7.773258 2.549661 2.553120 8.874783 10.940665 0.000000 4.755457 2.688439 5.584589 8.155253 4.696277 11.274379 10.281011 4.674233 5.102288 5.849661 10.258086 4.868410 4.556737 5.007598 4.952747 4.008618 6.353459 7.407898 2.178858 8.134485 9.212775 9.238067 1.103449 4.288577 5.896190 5.553925 5.737413 6.283427 3.116206 2.547178 8.041434 10.088203 1.788758 0.000000 5.584839 2.682667 4.788411 7.875895 4.663276 10.787673 10.151536 4.686314 4.890079 5.387348 9.905606 5.185671 5.023531 4.590720 4.922845 3.983622 6.081323 6.944459 2.177709 7.382977 8.752784 8.524021 1.103255 4.796717 6.282967 5.790346 5.404105 6.320637 2.549397 3.115267 7.103656 9.252378 1.789430 1.793408 0.000000 C12H12N4O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.15099999999984 AuxInfo=1/0/N:23,19,20,22,17,12,15,18,13,21,16,14,10,8,9,11,1,5,3,6,7,2,4/E:(20,21)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:35O1OO1OO1O1O1NNN2NCC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s7;s9;s1s8s12;s3s8s9;s8;s2s5s15;s10;s4s17;s2;s18;s4s11;s20s21;s19;s12;s12;s15;s15;s17;s19;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6043744 0.0823026 0.0811822 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= 13203 NPrTT= 69154 LenC2= 10186 LenP2D= 31929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.73D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.82571379638 -1207.82990864588 -0.004194849500 -1205.42279159616 2.407117049721 -1207.67928965893 -2.256498062769 -1207.73782453053 -0.058534871607 -1208.38542806734 -0.647603536806 -1208.23651480847 0.148913258876 -1208.38594838630 -0.149433577835 -1208.45477213581 -0.068823749511 -1208.48588338518 -0.031111249374 -1208.48660575218 -0.000722367000 -1208.48680267176 -0.000196919580 -1208.48682920645 -0.000026534686 -1208.48683691029 -0.000007703843 -1208.48681281037 0.000024099918 -1208.48678273079 0.000030079581 -1208.48681297416 -0.000030243365 -1208.48681490633 -0.000001932173 -1208.48681505225 -0.000000145918 -1208.48681506863 -0.000000016382 -1208.48681507963 -0.000000011002 -1208.48681508015 -0.000000000520 -1208.48681508019 -0.000000000035 -1208.48681508026 -0.000000000071 -1208.48681508 24 1.203407934160e+03 -6.464266844113e+03 2.233930767858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711490. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.89D+03 3.97D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.01D+02 6.64D+00. 105 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.69D+00 1.86D-01. 105 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.21D-03 5.28D-03. 93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 5.56D-07 7.48D-05. 24 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 7.29D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.87D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.574 -39.685 126.035 15.249 16.187 171.700 821.643 -105.848 207.294 65.602 71.251 427.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2835.700S 2017-04-22T01:13:01.000+02:00 -18.88096 -18.83031 -18.80461 -18.80271 -18.79338 -18.78968 -18.78268 -14.22238 -14.12144 -14.09463 -14.09140 -10.07609 -10.05892 -10.05391 -10.03557 -10.01798 -9.99959 -9.99061 -9.98526 -9.97540 -9.96420 -9.95484 -9.91165 -1.11716 -1.07223 -1.03953 -1.03087 -1.00220 -0.98106 -0.95754 -0.95476 -0.92488 -0.84204 -0.78968 -0.77823 -0.74401 -0.72824 -0.70760 -0.68726 -0.63240 -0.61068 -0.60601 -0.58764 -0.55612 -0.53994 -0.53311 -0.52304 -0.50432 -0.50242 -0.50133 -0.48709 -0.47320 -0.46747 -0.45695 -0.44997 -0.44722 -0.43481 -0.42361 -0.41906 -0.41497 -0.41365 -0.41291 -0.40643 -0.39879 -0.39548 -0.37293 -0.37234 -0.36905 -0.36578 -0.35865 -0.33281 -0.32423 -0.30024 -0.28940 -0.28823 -0.28418 -0.27890 -0.27416 -0.26893 -0.26204 -0.25226 -0.24676 -0.24324 -0.22979 -0.15215 -0.11235 -0.08753 -0.06663 -0.03420 -0.02493 0.00947 0.01851 0.02311 0.03464 0.04505 0.05928 0.06793 0.06955 0.08039 0.08122 0.09242 0.09811 0.10046 0.11062 0.11317 0.11387 0.13111 0.13692 0.14326 0.14680 0.14707 0.15101 0.15517 0.16254 0.17239 0.17908 0.18167 0.18308 0.19557 0.20162 0.20958 0.21782 0.22804 0.23099 0.24090 0.24752 0.25469 0.25608 0.26414 0.26467 0.27539 0.28025 0.28553 0.29517 0.30473 0.30698 0.30925 0.31448 0.31578 0.31876 0.32232 0.32588 0.33202 0.35120 0.35981 0.36211 0.37379 0.37863 0.38437 0.39045 0.40218 0.41490 0.42796 0.43662 0.44948 0.45348 0.45833 0.47082 0.48154 0.49809 0.50853 0.51656 0.52489 0.53762 0.54175 0.55001 0.55053 0.55957 0.57691 0.59262 0.60886 0.62038 0.62981 0.64740 0.66162 0.67088 0.70304 0.71195 0.71483 0.72626 0.73569 0.74313 0.75096 0.76030 0.76233 0.76498 0.78617 0.79051 0.80120 0.81198 0.82479 0.84343 0.85069 0.86494 0.87119 0.88723 0.89232 0.89536 0.90442 0.92344 0.94179 0.94387 0.95819 0.98644 1.00270 1.03631 1.04464 1.05305 1.06394 1.06922 1.08466 1.08827 1.12407 1.14548 1.19269 1.19924 1.23240 1.24187 1.28300 1.32097 1.34542 1.38976 1.46092 1.52075 1.55772 1.62702 1.63697 1.65169 1.70271 1.71678 1.73002 22.26028 22.31477 22.36211 22.37816 22.39519 22.46889 22.51173 22.53703 22.55363 22.60066 22.62328 22.68179 31.32683 31.36956 31.45578 31.50358 41.44534 41.46942 41.47707 41.49692 41.50496 41.52434 41.54234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O N 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 -0.186740 -0.268046 -0.187240 -0.221604 -0.231065 -0.214013 -0.198672 -0.190573 -0.207934 0.075895 0.050654 -0.468919 0.190570 0.316885 -0.494909 0.301388 -0.338641 0.360797 -0.220674 -0.308831 0.273684 -0.299907 -0.673284 0.283358 0.282814 0.287470 0.286585 0.251504 0.237930 0.236857 0.295263 0.296378 0.219975 0.229004 0.234040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O N N N N C C C C C C C C C C C C -0.186740 -0.268046 -0.187240 -0.221604 -0.231065 -0.214013 -0.198672 -0.190573 -0.207934 0.075895 0.050654 0.097253 0.190570 0.316885 0.079146 0.301388 -0.087137 0.360797 0.254114 -0.013568 0.273684 -0.003529 0.009735 0.00000 1.34854064e+00 3.83571387e-01 1.19528401e-01 4.05573813e+02 -3.96851294e+01 1.26035081e+02 1.52485840e+01 1.61867940e+01 1.71699973e+02 -3.3660 0.0003 0.0007 0.0007 3.8311 6.9234 12.4156 20.8449 22.2506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2183 20.8284 22.1049 39.3366 45.9715 48.2576 60.2490 75.7404 102.1245 135.6323 137.0662 148.3344 161.5028 180.1942 189.1125 215.7883 239.9041 256.6617 262.7341 301.6744 312.1229 318.7394 363.3449 374.4240 401.8590 443.0813 464.7983 525.5896 540.2684 563.0950 565.4517 588.2802 618.1884 631.3903 653.4636 658.7698 680.3865 710.2436 732.7686 741.0218 797.5560 799.8079 816.2070 827.6363 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