Gaussian 09 GINC-KIMIK2073 CBGUSER 000217622 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,11,12,14,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:31OOO1NNN2CCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s1s7;s1s8;s4;s2s11;s6s11;s3s5s12;s5;s2;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21584.inp" -scrdir="/scratch/" chk=000217622.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217622 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 16 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 9 10 12 16 14 7 8 11 6 14 15 13 9 17 18 10 19 20 21 22 23 24 12 13 14 25 26 27 28 29 30 31 1.4447 1.4404 1.3831 1.4561 1.2191 1.4915 1.4963 1.4163 1.3413 1.4452 1.4876 1.3195 1.5354 1.1148 1.1159 1.5384 1.1099 1.1157 1.1046 1.104 1.1049 1.1038 1.3853 1.4626 1.4667 1.0987 1.1035 1.1031 1.1087 1.0997 1.0909 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 7 7 8 6 6 14 5 4 4 4 9 9 17 4 4 4 10 10 19 1 1 1 7 7 21 1 1 1 8 8 23 4 4 12 2 2 11 6 6 11 3 3 5 5 5 5 26 26 27 2 2 2 29 29 30 1 2 4 4 4 5 5 5 6 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 16 8 11 11 14 15 15 13 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 11 14 14 11 25 25 5 12 12 26 27 28 27 28 28 29 30 31 30 31 31 113.2525 116.0187 109.7243 119.1889 116.1523 124.6182 115.3828 119.9371 119.0573 112.0594 106.5165 110.3169 110.2695 110.9992 106.4327 111.4083 111.0765 106.7348 110.9578 109.9553 106.4998 110.5543 109.2234 102.1274 111.7347 112.5435 110.2225 110.3892 102.2559 109.1743 112.3603 112.1162 110.0804 127.2616 116.4812 115.7477 118.8846 118.6623 122.1905 124.3544 116.2989 119.3329 117.7931 128.1756 113.9896 110.7894 110.7172 109.1237 108.5915 108.6516 108.9206 109.7683 110.5694 101.5072 111.2234 111.2866 112.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 16 16 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 14 15 6 6 15 15 6 6 6 14 14 14 5 5 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 13 13 4 4 12 12 2 2 11 11 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 10 10 10 12 12 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 14 14 14 14 15 15 15 15 15 15 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 7 21 22 8 23 24 11 14 29 30 31 9 17 18 9 17 18 10 19 20 10 19 20 12 13 12 13 13 13 3 12 3 12 26 27 28 26 27 28 11 25 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 2 14 2 14 6 25 6 25 3 5 3 5 56.5539 -66.7849 176.5123 -57.3539 -177.0938 66.3215 141.1809 -44.5744 67.489 -55.5861 -174.6812 53.7825 -66.8847 178.0009 -83.6618 155.671 40.5565 -54.3027 -178.5545 65.742 84.5677 -39.6841 -155.3876 -5.2515 -176.661 -140.079 48.5114 -0.925 -178.0502 179.4672 1.6234 -3.5301 178.6261 65.5856 -54.9576 -174.8298 -111.6845 127.7723 7.9002 0.7321 179.3661 -54.5307 67.3417 -168.0203 63.9363 -174.1913 -49.5533 -178.3681 -56.4956 68.1423 55.9259 169.365 -66.0304 -179.7554 -66.3163 58.2883 -62.1987 51.2405 175.845 4.7015 -169.3304 176.1651 2.1333 171.0691 -7.5261 -1.3466 -179.9418 6.1203 -176.3063 -179.8351 -2.2617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7439 LenP2D= 24890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.31D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00392 0.00573 0.00766 0.00996 0.01050 0.01250 0.01460 0.01557 0.01624 0.01708 0.01818 0.02214 0.02257 0.02800 0.03153 0.04487 0.04550 0.04944 0.05079 0.05492 0.05751 0.06223 0.06353 0.07395 0.07589 0.08758 0.08814 0.08927 0.09081 0.10160 0.10719 0.10868 0.11640 0.11778 0.13126 0.15763 0.15869 0.15988 0.16018 0.16044 0.16084 0.16354 0.16637 0.16843 0.19444 0.22550 0.22748 0.24127 0.24741 0.25054 0.25407 0.25833 0.27500 0.28617 0.30173 0.31929 0.32042 0.32162 0.32314 0.32666 0.32768 0.33141 0.33154 0.33243 0.33281 0.33300 0.33339 0.33428 0.33703 0.33906 0.34086 0.34276 0.34301 0.34688 0.35801 0.37757 0.38202 0.38859 0.41166 0.43216 0.47379 0.52698 0.56013 0.59410 0.64154 0.82661 RFO step: Lambda=-4.04705100D-07. 1 2 3 0.00216456 0.00000275 0.00000000 0.00000203 0.00000059 0.00000059 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 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 2.78702 2.77410 2.64017 2.80890 2.41847 2.81465 2.79931 2.65096 2.59225 2.71013 2.78729 2.52988 2.90120 2.10304 2.07770 2.91448 2.08678 2.10419 2.09955 2.08263 2.08371 2.10099 2.67437 2.73663 2.76282 2.06317 2.08516 2.08151 2.07735 2.07893 2.08968 2.07948 1.90683 2.07596 1.96426 2.11424 2.09879 2.19288 2.00766 2.08103 2.04191 1.92621 1.90233 1.90704 1.90390 1.91967 1.90445 1.91385 1.91815 1.94068 1.88784 1.90746 1.89498 1.94107 1.91405 1.84042 1.91736 1.93396 1.91564 1.95166 1.84579 1.91690 1.92868 1.90731 1.91266 2.15325 2.10414 2.02546 2.06169 2.10087 2.11867 2.18537 1.98471 2.11305 2.09597 2.19090 1.99606 1.92145 1.90743 1.88089 1.90568 1.91305 1.93529 1.92488 1.91314 1.82017 1.92502 1.95422 1.92376 1.02913 -1.09517 3.12655 -1.03643 -3.13665 1.08415 2.49861 -0.70934 1.03707 -1.08565 3.13808 0.94305 -1.14747 3.05601 -2.67621 1.51646 -0.56325 -0.93703 -3.01006 1.17444 2.67751 0.60447 -1.49421 0.78393 -2.38666 -2.87148 0.24111 -0.02068 -3.10038 -3.07239 0.09208 0.00494 -3.11378 1.16346 -0.92952 -3.03402 -1.92050 2.26971 0.16521 -0.02601 3.10515 -0.98220 1.14017 -3.02333 1.10737 -3.05345 -0.93376 -3.08762 -0.96526 1.15443 0.98894 3.04002 -1.13717 3.08059 -1.15151 0.95449 -1.14248 0.90860 3.01460 -0.00899 -3.08352 -3.12279 0.08587 -3.12184 0.03090 -0.00721 -3.13765 -0.03026 3.08702 3.04277 -0.12313 0.00005 -0.00003 0.00007 0.00000 0.00000 -0.00007 -0.00004 -0.00004 0.00008 0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00008 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00005 0.00007 -0.00015 0.00009 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00020 0.00016 0.00004 -0.00009 0.00006 0.00004 -0.00001 0.00004 -0.00002 0.00007 0.00000 -0.00007 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00000 0.00001 0.00000 0.00003 0.00004 0.00002 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00003 0.00007 -0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00010 0.00013 -0.00023 -0.00001 -0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00009 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00011 0.00015 0.00018 -0.00006 -0.00003 0.00010 -0.00001 0.00002 -0.00008 0.00015 -0.00012 0.00007 -0.00005 0.00002 0.00008 -0.00010 -0.00003 0.00003 0.00000 -0.00007 0.00002 -0.00004 0.00004 0.00004 0.00000 0.00002 -0.00006 -0.00003 0.00001 0.00002 0.00002 0.00017 -0.00007 -0.00010 0.00008 -0.00006 -0.00003 0.00008 -0.00002 -0.00006 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0.00041 -0.00196 -0.00146 -0.00160 -0.00284 -0.00318 -0.00062 -0.00095 0.00023 0.00072 0.00056 0.00006 0.00005 -0.00045 0.00340 0.00331 0.00323 0.00385 0.00377 0.00369 0.00006 -0.00013 -0.00066 -0.00076 -0.00068 -0.00116 -0.00126 -0.00118 -0.00086 -0.00096 -0.00089 -0.00074 -0.00062 -0.00072 -0.00094 -0.00082 -0.00092 -0.00091 -0.00079 -0.00089 0.00011 0.00059 0.00042 0.00091 -0.00031 -0.00011 -0.00062 -0.00041 -0.00074 -0.00020 -0.00122 -0.00067 2.78720 2.77415 2.64032 2.80894 2.41857 2.81445 2.79901 2.65064 2.59266 2.70973 2.78718 2.52970 2.90119 2.10309 2.07762 2.91469 2.08687 2.10419 2.09955 2.08259 2.08369 2.10101 2.67434 2.73673 2.76304 2.06322 2.08519 2.08147 2.07736 2.07891 2.08975 2.07952 1.90685 2.07558 1.96431 2.11424 2.09972 2.19281 2.00766 2.08107 2.04186 1.92606 1.90208 1.90710 1.90375 1.92003 1.90459 1.91386 1.91820 1.94066 1.88740 1.90776 1.89508 1.94092 1.91408 1.84047 1.91730 1.93406 1.91568 1.95199 1.84580 1.91684 1.92849 1.90707 1.91280 2.15336 2.10427 2.02520 2.06187 2.10055 2.11877 2.18557 1.98482 2.11275 2.09629 2.19057 1.99608 1.92166 1.90730 1.88093 1.90572 1.91280 1.93539 1.92485 1.91334 1.82011 1.92473 1.95440 1.92377 1.02904 -1.09510 3.12652 -1.03571 -3.13590 1.08475 2.49764 -0.71077 1.04123 -1.08125 -3.14078 0.94379 -1.14630 3.05713 -2.67316 1.51994 -0.55981 -0.93698 -3.00952 1.17485 2.67554 0.60301 -1.49581 0.78109 -2.38984 -2.87210 0.24016 -0.02045 -3.09967 -3.07182 0.09214 0.00499 -3.11424 1.16685 -0.92621 -3.03079 -1.91665 2.27347 0.16890 -0.02595 3.10501 -0.98286 1.13941 -3.02401 1.10622 -3.05470 -0.93494 -3.08849 -0.96622 1.15354 0.98820 3.03939 -1.13789 3.07966 -1.15233 0.95357 -1.14339 0.90780 3.01371 -0.00888 -3.08292 -3.12237 0.08678 -3.12216 0.03080 -0.00783 -3.13806 -0.03100 3.08683 3.04156 -0.12380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000037 0.007072 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.805659e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 9 10 12 16 14 7 8 11 6 14 15 13 9 17 18 10 19 20 21 22 23 24 12 13 14 25 26 27 28 29 30 31 1.4748 1.468 1.3971 1.4864 1.2798 1.4894 1.4813 1.4028 1.3718 1.4341 1.475 1.3388 1.5352 1.1129 1.0995 1.5423 1.1043 1.1135 1.111 1.1021 1.1027 1.1118 1.4152 1.4482 1.462 1.0918 1.1034 1.1015 1.0993 1.1001 1.1058 1.1004 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 12 7 7 8 6 6 14 5 4 4 4 9 9 17 4 4 4 10 10 19 1 1 1 7 7 21 1 1 1 8 8 23 4 4 12 2 2 11 6 6 11 3 3 5 5 5 5 26 26 27 2 2 2 29 29 30 1 2 4 4 4 5 5 5 6 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 16 8 11 11 14 15 15 13 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 12 13 13 11 14 14 11 25 25 5 12 12 26 27 28 27 28 28 29 30 31 30 31 31 109.2533 118.9438 112.5437 121.1371 120.2518 125.6425 115.0307 119.2342 116.9929 110.3639 108.9956 109.2656 109.0856 109.9888 109.1167 109.6554 109.902 111.1928 108.1653 109.2895 108.5743 111.2152 109.6668 105.4482 109.8567 110.8078 109.7583 111.8216 105.7558 109.8302 110.5053 109.2809 109.5873 123.3723 120.5581 116.0504 118.1259 120.3709 121.3907 125.2128 113.7157 121.0688 120.0902 125.5294 114.3659 110.091 109.2877 107.7672 109.1877 109.6097 110.8837 110.2877 109.6148 104.2882 110.2953 111.9687 110.2231 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 9 9 9 16 16 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 14 15 6 6 15 15 6 6 6 14 14 14 5 5 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 13 13 4 4 12 12 2 2 11 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 9 9 9 10 10 10 12 12 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 14 14 14 14 15 15 15 15 15 15 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 7 21 22 8 23 24 11 14 29 30 31 9 17 18 9 17 18 10 19 20 10 19 20 12 13 12 13 13 13 3 12 3 12 26 27 28 26 27 28 11 25 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 2 14 2 14 6 25 6 25 3 5 3 58.9646 -62.7487 179.1379 -59.3832 -179.7167 62.117 143.1601 -40.642 59.4197 -62.2029 -180.2012 54.0327 -65.7454 175.0965 -153.3354 86.8865 -32.2716 -53.6878 -172.4638 67.2904 153.4098 34.6338 -85.612 44.9161 -136.7455 -164.5239 13.8145 -1.1851 -177.6389 -176.0347 5.2756 0.283 -178.4067 66.6612 -53.2576 -173.8364 -110.0366 130.0446 9.4659 -1.4902 177.9117 -56.2759 65.3268 -173.2241 63.4478 -174.9495 -53.5004 -176.9079 -55.3052 66.144 56.6618 174.1801 -65.1548 176.505 -65.9767 54.6884 -65.4595 52.0587 172.7239 -0.5153 -176.6724 -178.9227 4.9202 -178.8685 1.7707 -0.413 -179.7738 -1.7336 176.8733 174.3382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,11,12,14,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:31OOO1NNN2CCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s1s7;s1s8;s4;s2s11;s6s11;s3s5s12;s5;s2;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253409 0.000000 6.673375 2.897160 0.000000 2.888812 2.913693 4.911751 0.000000 6.385680 3.714795 2.284270 4.194688 0.000000 5.989092 4.194558 3.530785 3.685267 1.341274 0.000000 2.449945 2.651255 5.304894 1.491530 5.189835 4.956079 0.000000 2.446459 4.203673 6.052944 1.496328 5.024086 4.235045 2.443381 0.000000 1.444694 3.030927 5.707701 2.510445 5.806610 5.661675 1.535412 2.874308 0.000000 1.440361 4.424230 6.383211 2.507191 5.644617 5.036762 2.869799 1.538366 2.409311 0.000000 3.817997 2.383884 3.645687 1.416347 2.796597 2.461420 2.508230 2.472499 3.282839 3.242927 0.000000 4.451573 1.383073 2.418239 2.510164 2.441975 2.813609 2.991170 3.712931 3.561797 4.163661 1.385287 0.000000 4.823479 3.689853 4.015117 2.447995 2.293336 1.319540 3.824948 2.937754 4.586480 3.875090 1.462604 2.412170 0.000000 5.812485 2.451537 1.219148 3.834966 1.445169 2.467777 4.450954 4.924659 4.974197 5.380259 2.497002 1.466691 2.803454 0.000000 7.830877 4.982862 2.764996 5.673152 1.487575 2.392169 6.661602 6.453005 7.253134 7.047891 4.282251 3.828966 3.619228 2.539115 0.000000 4.928221 1.456131 2.810925 4.215049 4.289129 5.039485 3.832823 5.334604 3.714228 5.217881 3.591412 2.408338 4.762037 2.897706 5.319178 0.000000 2.753144 3.669582 6.308735 2.100715 6.082512 5.718170 1.114848 2.701202 2.187785 3.284827 3.365400 4.001732 4.515546 5.434417 7.549593 4.862289 0.000000 3.420278 2.029997 4.765769 2.150720 5.022994 5.036944 1.115872 3.421768 2.197866 3.888701 2.694669 2.708935 4.090871 4.079929 6.427354 3.248391 1.786589 0.000000 3.411124 4.780772 6.146512 2.159963 4.734494 3.725015 3.421356 1.109927 3.895172 2.195441 2.647910 3.989339 2.509375 4.957163 6.059302 5.898660 3.710057 4.284480 0.000000 2.731813 4.924431 6.963130 2.108339 5.949675 5.109289 2.695742 1.115666 3.268949 2.186957 3.345187 4.577802 3.794613 5.840352 7.374469 6.128840 2.471233 3.712509 1.783265 0.000000 2.087595 2.526585 4.981059 2.853762 5.290755 5.332809 2.198555 3.341007 1.104574 2.720505 3.139032 3.089949 4.437513 4.364756 6.667781 2.887469 3.116665 2.540440 4.192069 4.005360 0.000000 1.994047 3.656331 6.456692 3.471735 6.789341 6.716356 2.208210 3.820481 1.104041 3.287741 4.305781 4.449180 5.651362 5.843984 8.218442 4.149438 2.499688 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-0.00888 -0.02946 0.01359 0.00787 0.00523 0.02431 0.02761 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85941 0.94525 0.88173 1.14141 1.04182 1.25229 0.36472 0.20959 0.39692 1.13227 0.85942 0.93773 0.90869 1.27260 0.98199 1.19864 0.44280 0.16309 0.41790 1.13240 0.85929 0.96436 0.84642 1.19758 1.14725 1.08115 0.35738 0.29759 0.39227 1.15932 0.83089 0.82504 0.78202 0.92457 0.99775 1.10976 0.05022 0.14485 0.32897 1.15931 0.83093 0.83594 0.72453 0.97167 0.93580 1.12999 0.14787 0.08599 0.39718 1.15983 0.83019 0.89880 0.75395 0.99839 1.01728 0.87914 0.02126 0.10980 0.26331 1.17430 0.81418 0.73251 0.64306 0.90069 0.84462 0.89543 0.15208 0.12207 0.13201 1.17432 0.81415 0.73411 0.63706 0.88861 0.86502 0.88163 0.14647 0.12417 0.13553 1.17439 0.81416 0.74988 0.58405 0.89889 0.83061 0.87126 0.18977 0.09885 0.11237 1.17438 0.81418 0.74830 0.57939 0.90419 0.80555 0.89337 0.18076 0.09174 0.11325 1.17435 0.81397 0.76173 0.34525 0.84658 0.93562 0.80576 -0.10337 -0.08296 0.18531 1.17427 0.81393 0.75617 0.34534 0.88689 0.81612 0.88390 0.07288 -0.05534 0.21567 1.17428 0.81416 0.75486 0.53575 0.86138 0.93806 0.82848 0.12319 0.17800 0.23675 1.17441 0.81393 0.78806 0.18500 0.90432 0.83549 0.80156 0.09820 0.02671 0.17424 1.17425 0.81436 0.73534 0.69316 0.75081 0.98580 0.94926 0.07611 0.21267 0.20791 1.17434 0.81425 0.75094 0.68496 1.00030 0.75991 0.88547 0.20903 0.09825 0.15432 0.51052 0.26220 0.49952 0.22559 0.51238 0.27999 0.50882 0.25348 0.51752 0.25873 0.51496 0.26482 0.51399 0.26094 0.51587 0.28316 0.51362 0.25099 0.50942 0.24616 0.50914 0.24807 0.49984 0.23171 0.50485 0.20551 0.51916 0.26906 0.51785 0.25962 1.3797 0.9574 0.6957 1.8178 -99.7215 -91.2832 -94.6855 -1.5269 -3.9274 0.8965 -4.4915 3.9469 0.5446 -1.5269 -3.9274 0.8965 -93.2269 -26.8280 -14.9887 29.4453 25.5842 -15.8444 -7.9505 -4.4867 -3.5908 6.8958 -3271.1939 -1203.3361 -333.4561 -81.7217 -41.0311 9.8930 -49.8644 56.2518 -41.7240 -749.5642 -569.5405 -272.1174 15.4081 31.1175 -3.8883 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,11,12,14,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:31OOO1NNN2CCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s1s7;s1s8;s4;s2s11;s6s11;s3s5s12;s5;s2;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041067 0.000000 7.630839 2.916923 0.000000 2.898655 2.846160 4.911943 0.000000 7.093697 3.731277 2.352671 4.197546 0.000000 6.509062 4.243885 3.632951 3.728545 1.371758 0.000000 2.484112 2.877755 5.380161 1.489447 5.164359 4.901628 0.000000 2.493350 4.301914 6.190877 1.481333 5.059292 4.230600 2.470747 0.000000 1.474826 3.863489 6.629217 2.483320 6.500890 6.189034 1.535247 2.889077 0.000000 1.467991 4.983099 7.284563 2.471820 6.421118 5.688692 2.871627 1.542278 2.399567 0.000000 4.301423 2.412248 3.702567 1.402829 2.796848 2.474922 2.519370 2.501225 3.762913 3.748690 0.000000 5.221640 1.397120 2.439276 2.480905 2.433999 2.847175 3.098286 3.810513 4.338861 4.857000 1.415213 0.000000 5.183388 3.709379 4.090730 2.476046 2.311068 1.338754 3.736304 2.901523 4.952429 4.374802 1.448163 2.429010 0.000000 6.641361 2.480914 1.279801 3.813450 1.434140 2.496250 4.493732 5.001344 5.792899 6.183926 2.509140 1.462024 2.815342 0.000000 8.563002 4.983257 2.801910 5.669460 1.474972 2.401956 6.611599 6.473133 7.967144 7.857789 4.270370 3.802900 3.629454 2.509673 0.000000 6.176317 1.486404 2.880603 4.179191 4.351825 5.140023 4.227796 5.565795 4.943378 6.093832 3.687375 2.484225 4.844788 2.991297 5.349685 0.000000 2.760855 3.662352 5.855107 2.129793 5.477074 5.105518 1.112878 2.766008 2.170899 3.302635 3.008831 3.702140 3.961154 4.950954 6.872000 5.082334 0.000000 3.431013 2.089619 4.712150 2.123192 4.958786 4.994491 1.099473 3.411119 2.172519 3.848453 2.656231 2.688136 4.021672 4.030660 6.347669 3.382049 1.802434 0.000000 3.424670 4.684349 6.208215 2.127786 4.804668 3.844655 3.420391 1.104278 3.856683 2.158697 2.655193 3.975901 2.632009 4.975459 6.134074 5.821228 3.786922 4.231103 0.000000 2.793372 4.945457 6.664124 2.150995 5.380014 4.428404 2.809632 1.113487 3.353873 2.180154 3.010819 4.367378 3.141625 5.455761 6.736054 6.320257 2.644239 3.811195 1.800728 0.000000 2.124250 3.652658 6.502435 2.780826 6.556707 6.362960 2.179481 3.299688 1.111034 2.670094 3.922313 4.299594 5.191801 5.749530 8.005951 4.464883 3.093556 2.483447 4.061915 4.032009 0.000000 2.062906 4.442964 7.240336 3.441849 7.307093 7.065685 2.184868 3.870837 1.102079 3.326651 4.645716 5.086850 5.859195 6.509602 8.751334 5.456850 2.474967 2.563158 4.892432 4.145169 1.810202 0.000000 2.061530 6.058006 8.248237 3.430559 7.185929 6.306009 3.859635 2.187666 3.331542 1.102652 4.627719 5.834426 5.012625 7.099155 8.580757 7.175664 4.098819 4.887019 2.539854 2.471783 3.656217 4.112296 0.000000 2.120948 4.833810 7.171780 2.759343 6.463668 5.854387 3.274666 2.178785 2.665735 1.111798 3.896406 4.821123 4.619489 6.139755 7.882567 5.727162 3.982153 4.052195 2.451181 3.095114 2.451523 3.653120 1.809393 0.000000 5.017942 4.618422 5.177290 2.738633 3.270712 2.039603 4.032825 2.577829 5.098740 4.080123 2.218345 3.435449 1.091783 3.904680 4.440641 5.814405 4.109185 4.566572 2.151363 2.589656 5.447127 6.020352 4.501626 4.474373 0.000000 8.951801 5.588530 3.447030 6.100639 2.123964 2.743087 6.958134 6.849610 8.394526 8.309805 4.737298 4.393806 3.976197 3.170768 1.103422 6.100467 7.047956 6.726875 6.574297 6.940004 8.564000 9.118796 8.986791 8.467331 4.665331 0.000000 8.956852 5.669038 3.650658 6.104962 2.112371 2.632914 7.210086 6.732876 8.483455 8.095451 4.743905 4.446079 3.915743 3.281603 1.101489 5.976389 7.523049 7.047142 6.220383 7.039921 8.466297 9.348025 8.738400 8.056507 4.579081 1.797147 0.000000 9.037243 4.929193 2.285758 6.147456 2.091298 3.308179 6.957535 7.115817 8.289260 8.420520 4.754571 3.970564 4.399087 2.526221 1.099287 5.018349 7.293974 6.529713 6.846480 7.461192 8.240783 9.020627 9.226266 8.363532 5.318575 1.800042 1.812452 0.000000 7.112991 2.133928 2.181274 4.901844 4.133708 5.158484 4.994175 6.314830 5.880562 7.004992 4.160587 2.783487 5.128646 2.744630 4.884299 1.100124 5.720318 4.101054 6.517859 6.985240 5.497218 6.357285 8.074617 6.700048 6.175988 5.601793 5.588126 4.368354 0.000000 6.274948 2.129736 3.278818 4.308931 4.444677 5.154110 4.626732 5.543434 5.184539 5.991637 3.827443 2.794985 4.875723 3.266159 5.417659 1.105814 5.587570 3.968969 5.627353 6.425377 4.545158 5.836629 7.032528 5.455914 5.798988 6.302861 5.856202 5.123156 1.810256 0.000000 6.166136 2.056127 3.841352 4.622022 5.387889 6.119850 4.344214 5.999844 4.817635 6.309060 4.411310 3.341315 5.696251 4.005193 6.406024 1.100411 5.207027 3.409698 6.395127 6.747975 4.271979 5.146165 7.407388 5.925585 6.606800 7.107319 7.066028 6.051016 1.823991 1.809696 0.000000 1.0009025 0.3267681 0.2582261 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7326 LenP2D= 24300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.33D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -778.677868088437 -778.723950828084 -0.046082739647 -778.804997060493 -0.081046232409 -778.261426807040 0.543570253453 -778.888616308253 -0.627189501213 -778.923707791761 -0.035091483508 -778.926580489926 -0.002872698165 -778.926825884668 -0.000245394741 -778.926852930495 -0.000027045828 -778.926859534113 -0.000006603618 -778.926919039947 -0.000059505834 -778.926919377997 -0.000000338051 -778.926919254858 0.000000123140 -778.926919514189 -0.000000259332 -778.926919536933 -0.000000022744 -778.926919537953 -0.000000001020 -778.926919538054 -0.000000000101 -778.926919538069 -0.000000000015 -778.926919538100 -0.000000000031 -778.926919538 19 7.759295711326e+02 -4.188774992689e+03 1.449395413932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42825171e-01 3.76677857e-01 2.73692424e-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 8 8 8 7 7 7 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 0.020838957 -0.002187567 0.003537577 -0.003533372 -0.001829416 -0.003580761 -0.040584754 -0.068006697 -0.000449994 -0.001919401 -0.010536002 0.015842096 -0.011127690 -0.009697149 0.002223516 -0.002708712 0.024860171 0.003989549 0.000063185 -0.005829312 -0.022411213 0.001830506 0.014455951 -0.008459469 0.004369730 -0.005182950 -0.004838936 0.005573945 0.006564133 0.001629973 0.001413976 0.029386905 -0.005284205 -0.012012255 -0.003199622 -0.002579693 0.015357039 -0.004061667 -0.003878528 0.030005244 0.063474906 0.002760249 -0.001332041 -0.007463399 0.000640260 -0.001218539 -0.014795081 -0.010734319 0.000138647 0.000168007 0.006099398 0.007114265 0.008932561 0.007146655 0.003487719 -0.005313682 -0.000545222 -0.001823058 -0.003114770 0.005117968 -0.004013176 -0.002554636 -0.001142330 -0.005889756 -0.003746700 -0.003649976 -0.006196844 0.005238454 0.001305845 -0.006534696 0.002377440 0.003187769 -0.006593731 -0.002694583 -0.000358988 0.002342078 0.000704813 -0.001131683 0.003663294 0.000720601 -0.000655536 0.005304274 0.004285826 -0.001539647 0.000583327 -0.002101640 0.003397892 0.001602145 -0.000677961 0.009799586 0.001799694 -0.008176933 0.004562168 0.068006697 0.013295415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.947802882573 -778.947821475047 -0.000018592474 -778.947816430833 0.000005044214 -778.947822006145 -0.000005575311 -778.947822174623 -0.000000168478 -778.947822195915 -0.000000021292 -778.947822198561 -0.000000002646 -778.947822198745 -0.000000000183 -778.947822198760 -0.000000000016 -778.947822199 9 7.753702852213e+02 -4.121327497657e+03 1.416085950557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 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 -18.796616 -18.769203 -18.727864 -14.079407 -14.048116 -14.035708 -10.001238 -9.974027 -9.969491 -9.953680 -9.947982 -9.946740 -9.945818 -9.939150 -9.933090 -9.924464 -0.977878 -0.960723 -0.944508 -0.917455 -0.875588 -0.782715 -0.735193 -0.715040 -0.672900 -0.646394 -0.633654 -0.605113 -0.584048 -0.568524 -0.523530 -0.499900 -0.487172 -0.473993 -0.435558 -0.434494 -0.432674 -0.429899 -0.416557 -0.405492 -0.398555 -0.396515 -0.387113 -0.381750 -0.363882 -0.358661 -0.355572 -0.342038 -0.334167 -0.326058 -0.320511 -0.310731 -0.282061 -0.269034 -0.256475 -0.251953 -0.218207 -0.202657 -0.197479 -0.175699 -0.080263 -0.034548 0.027597 0.045216 0.067511 0.076360 0.080847 0.088858 0.096907 0.100412 0.109630 0.119847 0.126167 0.128577 0.133420 0.144749 0.149812 0.152812 0.160286 0.166106 0.171330 0.174588 0.178617 0.180416 0.191604 0.192067 0.198109 0.202623 0.205978 0.218939 0.227043 0.234368 0.238676 0.242797 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15.953404 15.958363 15.956983 15.956610 2.256663 2.307714 2.373133 2.533475 1.955562 1.963549 1.840056 1.509043 1.659899 1.657855 1.709296 1.582281 1.764766 1.695152 1.498548 1.480711 1.383872 1.562300 1.166873 1.469519 1.228724 1.340920 1.557906 1.306917 1.366979 1.351560 1.443430 1.596717 1.216212 1.283511 1.171908 1.991473 1.363316 1.369517 1.509989 1.640489 1.962790 2.031380 2.007813 2.079662 2.148143 2.002900 2.323912 1.957989 1.955225 1.956907 2.095929 2.030085 1.935536 1.633924 1.347912 1.382548 1.535383 1.833356 1.606105 1.348380 1.425169 1.405329 1.594272 1.597719 1.678491 1.725229 1.682551 1.360348 1.438047 1.223019 1.362186 1.093632 1.584878 1.280205 1.255762 1.517767 1.622870 1.549126 1.447891 1.227113 1.952124 1.501736 1.663159 1.701274 1.877131 1.558456 1.482283 1.945152 1.890180 2.069865 2.040419 2.200878 2.272139 1.899960 1.824966 1.604418 1.754731 2.063684 2.464434 2.411072 1.783674 2.222963 2.156742 2.471885 1.792999 1.963108 2.109912 1.852083 1.936610 2.996829 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85934 0.95058 0.90196 1.16302 1.05914 1.17830 0.39841 0.25016 0.34999 1.13230 0.85944 0.93877 0.90909 1.22936 0.97073 1.23397 0.42392 0.17383 0.44273 1.13251 0.85921 0.96767 0.87162 1.18556 1.11862 1.07567 0.37368 0.33073 0.41054 1.15915 0.83112 0.81052 0.74102 0.93254 1.03039 1.11095 0.08259 0.17514 0.30507 1.15933 0.83093 0.83772 0.71906 0.96616 0.93627 1.12589 0.12886 0.09937 0.40536 1.15997 0.83004 0.90658 0.78827 0.97397 1.00622 0.86991 0.00887 0.13569 0.27401 1.17429 0.81418 0.73343 0.63837 0.88486 0.91779 0.84408 0.07514 0.16896 0.12313 1.17430 0.81421 0.73339 0.62737 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20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N 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 -0.243325 -0.314132 -0.325810 -0.178483 -0.208946 0.046470 -0.374218 -0.375636 -0.311305 -0.313491 0.333301 0.108204 -0.452526 0.194923 -0.598480 -0.514977 0.214430 0.280785 0.224109 0.222146 0.200357 0.219059 0.222370 0.193969 0.264776 0.243822 0.241394 0.272059 0.290583 0.215325 0.223249 0.00000 5.58859948e-01 3.42100090e-01 5.53505552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4205 0.8695 1.4069 2.1802 -105.1297 -90.0766 -92.5132 -4.8301 -0.0422 -0.8010 -9.2232 5.8299 3.3933 -4.8301 -0.0422 -0.8010 -108.9745 -31.6151 -20.6621 26.1923 17.5739 8.2938 -0.1584 -3.7109 2.3946 15.5198 -4149.6403 -1212.0615 -246.4342 -264.6649 50.8688 -38.9410 -62.8169 30.1951 -50.1594 -867.0431 -652.3134 -254.3622 14.1653 15.2865 -32.7349 0 -778.9478222 7.628E-9 3.946E-5 -6.8572161,4.334367,2.522849,-3.5910813,-0.0314017,-0.5954996 C01 [X(C10H15N3O3)] 0.5588599 0.3421001 0.5535056 @ 0.000024138 0.000039151 0.000060986 0.000074911 -0.000058912 -0.000117523 0.000020637 -0.000010128 -0.000055043 0.000090683 0.000052788 0.000008080 -0.000012980 0.000027105 0.000015033 0.000057102 0.000050066 0.000014772 -0.000082718 -0.000081624 0.000013790 -0.000036417 -0.000020265 -0.000050941 0.000014022 -0.000012360 -0.000016243 0.000087022 -0.000040392 -0.000053327 -0.000009038 0.000041200 -0.000041003 0.000037410 0.000094096 0.000054256 -0.000068371 -0.000030047 0.000001144 -0.000114049 -0.000072000 0.000077456 0.000037797 -0.000021862 0.000000214 0.000008547 0.000037472 -0.000023335 -0.000004328 0.000011593 0.000008585 -0.000037890 -0.000006277 0.000025753 -0.000002402 -0.000004051 0.000040087 -0.000005942 0.000017841 -0.000012259 -0.000017785 -0.000001284 0.000002842 -0.000014610 -0.000011708 0.000008431 -0.000025011 0.000013836 -0.000011185 -0.000025055 -0.000009451 0.000011115 0.000029300 -0.000007499 -0.000008089 -0.000023104 -0.000015937 -0.000014545 0.000016077 0.000016254 -0.000016898 -0.000003800 0.000009588 -0.000000708 -0.000002266 -0.000000897 0.000022005 -0.000029395 -0.000002651 0.000035990 0.000017514 -0.000003644 0.000020561 210.12529999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,11,12,14,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:31OOO1NNN2CCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s1s7;s1s8;s4;s2s11;s6s11;s3s5s12;s5;s2;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000217622 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,13,11,12,14,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:31OOO1NNN2CCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s1s7;s1s8;s4;s2s11;s6s11;s3s5s12;s5;s2;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22394.inp" -scrdir="/scratch/" chk=000217622-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 000217622 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 16 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 (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| 0.000271 0.000076 0.167643 0.031000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.9234373686 190 444 190 60 60 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 31 31 31 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,11,12,14,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:31OOO1NNN2CCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s1s7;s1s8;s4;s2s11;s6s11;s3s5s12;s5;s2;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041066 0.000000 7.630839 2.916923 0.000000 2.898654 2.846160 4.911943 0.000000 7.093697 3.731277 2.352671 4.197547 0.000000 6.509062 4.243885 3.632952 3.728545 1.371759 0.000000 2.484112 2.877755 5.380160 1.489448 5.164360 4.901629 0.000000 2.493350 4.301913 6.190876 1.481333 5.059292 4.230600 2.470747 0.000000 1.474825 3.863488 6.629217 2.483319 6.500890 6.189033 1.535247 2.889076 0.000000 1.467991 4.983099 7.284563 2.471820 6.421119 5.688692 2.871628 1.542279 2.399566 0.000000 4.301423 2.412248 3.702567 1.402829 2.796848 2.474922 2.519371 2.501225 3.762913 3.748690 0.000000 5.221640 1.397119 2.439276 2.480906 2.433999 2.847175 3.098285 3.810513 4.338860 4.857000 1.415213 0.000000 5.183388 3.709379 4.090730 2.476046 2.311069 1.338754 3.736304 2.901523 4.952429 4.374802 1.448163 2.429010 0.000000 6.641360 2.480915 1.279801 3.813450 1.434139 2.496250 4.493732 5.001343 5.792898 6.183925 2.509140 1.462024 2.815342 0.000000 8.563002 4.983257 2.801911 5.669460 1.474971 2.401957 6.611599 6.473133 7.967144 7.857790 4.270370 3.802901 3.629454 2.509672 0.000000 6.176317 1.486405 2.880603 4.179191 4.351825 5.140023 4.227796 5.565794 4.943378 6.093832 3.687375 2.484224 4.844788 2.991298 5.349686 0.000000 2.760855 3.662351 5.855107 2.129793 5.477075 5.105517 1.112878 2.766007 2.170899 3.302635 3.008831 3.702139 3.961153 4.950954 6.872000 5.082334 0.000000 3.431013 2.089618 4.712149 2.123192 4.958786 4.994491 1.099473 3.411118 2.172519 3.848453 2.656230 2.688136 4.021672 4.030659 6.347669 3.382048 1.802435 0.000000 3.424671 4.684349 6.208215 2.127786 4.804669 3.844654 3.420392 1.104278 3.856683 2.158697 2.655193 3.975901 2.632009 4.975459 6.134074 5.821228 3.786922 4.231103 0.000000 2.793372 4.945456 6.664123 2.150994 5.380015 4.428404 2.809632 1.113487 3.353873 2.180154 3.010819 4.367378 3.141625 5.455760 6.736053 6.320256 2.644239 3.811195 1.800729 0.000000 2.124249 3.652657 6.502434 2.780826 6.556707 6.362960 2.179481 3.299687 1.111034 2.670094 3.922313 4.299594 5.191801 5.749530 8.005951 4.464882 3.093556 2.483447 4.061915 4.032008 0.000000 2.062906 4.442964 7.240336 3.441849 7.307093 7.065685 2.184868 3.870837 1.102079 3.326651 4.645716 5.086850 5.859195 6.509602 8.751334 5.456849 2.474967 2.563158 4.892433 4.145169 1.810202 0.000000 2.061530 6.058007 8.248238 3.430559 7.185930 6.306009 3.859636 2.187667 3.331542 1.102653 4.627719 5.834427 5.012625 7.099155 8.580757 7.175664 4.098819 4.887020 2.539855 2.471783 3.656217 4.112296 0.000000 2.120948 4.833810 7.171780 2.759343 6.463668 5.854387 3.274667 2.178785 2.665735 1.111797 3.896406 4.821123 4.619489 6.139754 7.882567 5.727162 3.982153 4.052195 2.451181 3.095115 2.451523 3.653120 1.809393 0.000000 5.017941 4.618422 5.177291 2.738633 3.270713 2.039603 4.032826 2.577829 5.098739 4.080123 2.218345 3.435450 1.091783 3.904680 4.440641 5.814406 4.109185 4.566572 2.151363 2.589655 5.447127 6.020352 4.501626 4.474372 0.000000 8.951801 5.588530 3.447031 6.100640 2.123964 2.743087 6.958134 6.849610 8.394526 8.309805 4.737298 4.393806 3.976198 3.170768 1.103422 6.100467 7.047956 6.726875 6.574297 6.940004 8.564000 9.118796 8.986791 8.467331 4.665332 0.000000 8.956852 5.669038 3.650659 6.104963 2.112371 2.632914 7.210087 6.732876 8.483455 8.095452 4.743905 4.446080 3.915743 3.281603 1.101489 5.976390 7.523049 7.047142 6.220384 7.039922 8.466297 9.348025 8.738401 8.056507 4.579081 1.797147 0.000000 9.037243 4.929194 2.285759 6.147457 2.091298 3.308180 6.957535 7.115817 8.289260 8.420520 4.754572 3.970565 4.399088 2.526221 1.099288 5.018349 7.293974 6.529712 6.846480 7.461192 8.240783 9.020627 9.226267 8.363533 5.318576 1.800042 1.812452 0.000000 7.112990 2.133928 2.181273 4.901844 4.133708 5.158484 4.994175 6.314829 5.880562 7.004992 4.160587 2.783486 5.128645 2.744630 4.884299 1.100125 5.720318 4.101053 6.517859 6.985239 5.497218 6.357285 8.074617 6.700048 6.175988 5.601792 5.588126 4.368353 0.000000 6.274947 2.129736 3.278817 4.308931 4.444676 5.154109 4.626731 5.543433 5.184538 5.991636 3.827443 2.794984 4.875723 3.266158 5.417659 1.105813 5.587570 3.968967 5.627353 6.425376 4.545158 5.836629 7.032528 5.455914 5.798987 6.302860 5.856201 5.123155 1.810256 0.000000 6.166136 2.056127 3.841351 4.622022 5.387888 6.119850 4.344214 5.999843 4.817635 6.309060 4.411310 3.341315 5.696251 4.005193 6.406024 1.100411 5.207027 3.409697 6.395128 6.747975 4.271980 5.146166 7.407389 5.925585 6.606800 7.107319 7.066028 6.051016 1.823990 1.809696 0.000000 C10H15N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,7,8,9,10,13,11,12,14,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:31OOO1NNN2CCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s1s7;s1s8;s4;s2s11;s6s11;s3s5s12;s5;s2;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0009025 0.3267681 0.2582261 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= 8001 NPrTT= 40851 LenC2= 7326 LenP2D= 24300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.33D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -778.695078287569 -778.642273182669 0.052805104900 -778.615402898992 0.026870283678 -778.580484491659 0.034918407332 -778.934920850018 -0.354436358358 -778.934228671184 0.000692178834 -778.945930153590 -0.011701482407 -778.947506665651 -0.001576512061 -778.947771407386 -0.000264741735 -778.947848643272 -0.000077235886 -778.947857463171 -0.000008819898 -778.947897711686 -0.000040248515 -778.947894569448 0.000003142238 -778.947898341862 -0.000003772414 -778.947898323531 0.000000018331 -778.947898381599 -0.000000058069 -778.947898393185 -0.000000011585 -778.947898394046 -0.000000000861 -778.947898394120 -0.000000000075 -778.947898394108 0.000000000013 -778.947898394 20 7.753698655036e+02 -4.121326778850e+03 1.416085577583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122625. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 4.54D+02 1.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 2.63D+02 2.51D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 7.34D-01 6.67D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 3.35D-04 2.54D-03. 62 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.94D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 4.16D-12 4.18D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 8.48D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.321 4.015 156.155 0.417 -0.782 88.590 365.852 35.960 331.206 1.994 -6.879 143.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.200S 2017-11-30T09:47:59.000+01:00 -18.79663 -18.76922 -18.72786 -14.07941 -14.04812 -14.03571 -10.00124 -9.97405 -9.96950 -9.95369 -9.94799 -9.94675 -9.94583 -9.93915 -9.93309 -9.92447 -0.97788 -0.96073 -0.94452 -0.91746 -0.87559 -0.78272 -0.73520 -0.71504 -0.67290 -0.64640 -0.63366 -0.60511 -0.58405 -0.56853 -0.52353 -0.49990 -0.48718 -0.47400 -0.43556 -0.43450 -0.43268 -0.42990 -0.41656 -0.40550 -0.39856 -0.39652 -0.38712 -0.38175 -0.36388 -0.35866 -0.35557 -0.34204 -0.33417 -0.32606 -0.32051 -0.31073 -0.28207 -0.26904 -0.25648 -0.25196 -0.21821 -0.20266 -0.19748 -0.17571 -0.08027 -0.03455 0.02758 0.04521 0.06750 0.07636 0.08084 0.08887 0.09691 0.10040 0.10964 0.11984 0.12617 0.12857 0.13342 0.14474 0.14981 0.15281 0.16028 0.16611 0.17133 0.17459 0.17861 0.18042 0.19161 0.19206 0.19811 0.20263 0.20597 0.21893 0.22703 0.23437 0.23867 0.24277 0.25432 0.27071 0.28157 0.28698 0.29311 0.30271 0.30897 0.31705 0.31978 0.33076 0.33976 0.34937 0.35187 0.36130 0.36281 0.38017 0.38877 0.39849 0.40360 0.42550 0.43081 0.44604 0.45721 0.47167 0.47889 0.49382 0.51403 0.52758 0.54093 0.55118 0.57344 0.58494 0.60183 0.63795 0.65771 0.68215 0.70225 0.72450 0.73762 0.77651 0.80495 0.82299 0.84670 0.85546 0.86962 0.87461 0.88498 0.88679 0.91366 0.92892 0.94401 0.95610 0.96527 0.99105 1.00447 1.02008 1.03486 1.05429 1.07100 1.07512 1.09310 1.10624 1.11618 1.11917 1.14156 1.15514 1.16983 1.17878 1.19144 1.20722 1.21840 1.25315 1.29429 1.35427 1.48306 1.48953 1.52204 1.69405 1.72161 1.75465 22.29237 22.47251 22.52411 22.53984 22.55146 22.57733 22.59097 22.59929 22.64078 22.70057 31.43090 31.51618 31.54763 41.51261 41.54835 41.58281 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 O O O N N N 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 -0.243286 -0.314027 -0.325854 -0.178651 -0.208901 0.046449 -0.374290 -0.375529 -0.311263 -0.313701 0.333362 0.108009 -0.452568 0.195059 -0.598500 -0.514934 0.214429 0.280800 0.224135 0.222178 0.200373 0.219062 0.222387 0.194033 0.264816 0.243827 0.241397 0.272043 0.290574 0.215342 0.223228 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 O O O N N N C C C C C C C C C C -0.243286 -0.314027 -0.325854 -0.178651 -0.208901 0.046449 0.120938 0.070785 0.108172 0.102719 0.333362 0.108009 -0.187751 0.195059 0.158766 0.214210 0.00000 -5.73969960e-01 -3.50014460e-01 5.32420731e-01 2.00321138e+02 4.01536710e+00 1.56154634e+02 4.16628401e-01 -7.82329403e-01 8.85895736e+01 -4.1756 0.0003 0.0007 0.0009 5.8153 11.7465 40.8404 50.5642 62.9851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7744 50.5063 62.9776 81.6109 94.3003 103.3780 147.9485 169.2391 228.2342 239.6298 248.3707 273.9020 276.8782 313.3134 347.3970 371.8965 383.0487 403.4741 456.4346 481.9569 485.9482 558.9165 563.2801 608.9127 637.3732 644.4926 715.3514 727.0685 802.8740 832.1820 846.6973 861.5191 887.8827 914.8490 963.1760 997.9259 1021.8502 1035.2553 1052.7525 1079.9547 1101.0149 1111.1500 1123.9884 1135.5427 1152.6483 1180.1149 1200.3765 1218.6975 1246.7578 1252.8379 1269.9741 1278.6950 1291.0431 1337.0640 1345.3874 1351.8247 1370.1536 1378.4630 1397.6858 1415.8449 1425.1965 1444.8028 1449.2650 1451.3812 1452.7468 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