Gaussian 09 GINC-KIMIK2026 CBGUSER 000298374 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:13,19,17,18,15,16,12,8,14,9,11,6,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:30O1O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;s1s6s9;s2s7;s9s11;s8;s4;s14;s14;s15;s16;s17s18;s12;s3;s4;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11231.inp" -scrdir="/scratch/" chk=000298374.chk nprocshared=4 mem=7GB #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 000298374 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 4 5 6 6 6 7 8 9 9 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 11 5 8 21 9 14 22 7 7 8 10 11 13 10 12 12 20 23 24 25 15 16 17 26 18 27 19 28 19 29 30 1.2166 1.2094 1.3736 1.399 1.0121 1.3858 1.4332 1.0304 1.3475 1.4472 1.4037 1.4421 1.5023 1.4684 1.5406 1.3572 1.4662 1.0941 1.1014 1.1124 1.1012 1.4101 1.4047 1.3948 1.0879 1.397 1.0903 1.3997 1.0903 1.3978 1.0907 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 9 9 14 3 7 7 8 5 5 6 3 3 6 4 4 10 1 1 6 2 2 7 9 9 11 8 8 8 23 23 24 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 21 21 14 22 22 7 8 10 10 6 11 11 6 13 13 10 12 12 6 9 9 7 12 12 11 20 20 23 24 25 24 25 25 15 16 16 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 112.3137 119.5774 128.1088 126.4778 116.9785 116.4694 106.1238 106.1338 123.1119 130.7537 110.1446 128.3893 121.4649 105.2838 124.2297 130.4864 111.9215 126.3705 121.7005 125.6744 120.0273 114.2978 122.507 123.633 113.86 125.4459 121.3901 113.158 112.7056 110.1624 112.7812 106.5024 107.8241 106.4848 117.4484 121.9321 120.5532 119.2391 120.7256 120.0327 119.2234 120.7279 120.0443 120.5323 119.595 119.8723 120.6127 119.4242 119.9627 119.8333 120.05 120.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 5 5 21 21 14 14 22 22 9 9 22 22 3 3 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 3 6 6 6 4 4 12 12 4 4 10 10 2 2 7 7 4 4 16 16 4 4 15 15 14 14 26 26 14 14 27 27 15 15 28 28 16 16 29 29 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 7 6 13 6 13 10 12 10 12 15 16 15 16 6 11 5 11 5 11 3 13 3 13 1 9 1 9 2 12 2 12 23 24 25 23 24 25 1 6 1 6 11 20 11 20 9 20 9 20 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 0.0809 -179.9659 -0.149 179.9012 179.9027 -0.0471 174.8957 -6.0987 -8.3647 170.6409 144.9123 -38.0338 -31.8419 145.212 0.0205 -179.5803 -0.1109 179.5222 -179.8567 -0.2237 0.1507 -179.9039 179.8697 -0.1849 177.3629 -2.4025 -2.3148 177.9197 0.9195 -179.0195 -178.641 1.4199 62.3963 -178.8099 -59.9892 -117.54 1.2538 120.0745 3.3775 -176.8426 -175.6814 4.0985 177.8926 -3.0644 -3.1917 175.8513 -179.6017 1.2868 0.3366 -178.7749 177.7381 -2.8467 0.6415 -179.9434 -177.8832 1.3548 -0.9193 178.3187 0.0169 179.7766 -179.4025 0.3573 0.5445 -179.6903 -178.6988 1.0663 -0.3879 179.6623 179.853 -0.0967 0.1036 -179.9467 -179.6603 0.2894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8100 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.72D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00923 0.01179 0.01201 0.01391 0.01548 0.01595 0.01625 0.01687 0.01783 0.01787 0.01848 0.01906 0.02024 0.02053 0.02074 0.02100 0.02107 0.02114 0.02125 0.02131 0.02184 0.02594 0.04506 0.04638 0.07327 0.07672 0.14220 0.15346 0.15963 0.15994 0.16000 0.16000 0.16003 0.16006 0.16012 0.16037 0.16118 0.19658 0.21931 0.21995 0.22357 0.23390 0.23634 0.24401 0.24660 0.24965 0.24997 0.25025 0.25196 0.27734 0.30078 0.31480 0.32432 0.33476 0.33538 0.33641 0.33797 0.34402 0.34748 0.34810 0.34880 0.35044 0.35154 0.36573 0.36794 0.38248 0.40771 0.41436 0.42359 0.42716 0.43857 0.44794 0.45348 0.45647 0.45782 0.46125 0.46880 0.49469 0.51478 0.51909 0.56912 0.79728 0.98516 RFO step: Lambda=-2.44397283D-07. 1 2 3 0.00146654 0.00000124 0.00000000 0.00000077 0.00000045 0.00000045 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.41777 2.41033 2.64912 2.61109 1.92618 2.60970 2.67472 1.95374 2.57375 2.71951 2.67160 2.73842 2.81860 2.83116 2.88168 2.63195 2.77459 2.06324 2.09030 2.07961 2.09006 2.69152 2.68709 2.66036 2.07283 2.66673 2.06307 2.67488 2.07001 2.67083 2.07025 2.06890 2.00321 2.05396 2.22601 2.30419 1.94143 2.03756 1.79434 1.85655 2.13787 2.28877 1.95092 2.20424 2.12792 1.81975 2.16687 2.29656 1.92319 2.24183 2.11763 2.18568 2.08376 2.01373 2.14920 2.12847 2.00549 2.16290 2.12334 1.99617 1.94801 1.90255 1.94851 1.89112 1.88011 1.89191 2.04245 2.16013 2.07962 2.10295 2.08439 2.09579 2.09035 2.10939 2.08241 2.10050 2.08570 2.09697 2.11226 2.07737 2.09351 2.08054 2.10108 2.10154 0.00109 -3.14018 -0.00194 -3.14044 3.13929 0.00079 3.05597 -0.12111 -0.08217 3.02393 2.78877 -0.40127 -0.35643 2.73672 0.00024 -3.12591 -0.00140 3.12552 3.13942 -0.01684 0.00191 3.14008 -3.13882 -0.00065 3.11806 -0.01745 -0.02451 3.12316 0.01962 -3.12947 -3.10508 0.02902 1.07305 -3.12185 -1.03228 -2.06452 0.02376 2.11333 0.01330 -3.13399 -3.09576 0.04014 -3.13157 -0.03478 -0.02897 3.06782 3.12827 0.02854 -0.00593 -3.10565 3.10885 -0.04377 0.01336 -3.13925 -3.10864 -0.01610 -0.01646 3.07608 0.00133 3.13739 -3.12916 0.00689 0.00505 3.13616 -3.08825 0.04286 -0.01283 3.13531 3.13433 -0.00071 0.00966 -3.13848 -3.12135 0.01369 -0.00007 -0.00003 -0.00011 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00014 -0.00011 0.00005 -0.00003 -0.00008 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 -0.00004 0.00002 -0.00001 -0.00006 -0.00003 -0.00004 0.00003 0.00000 0.00007 0.00005 0.00001 0.00003 0.00005 0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00007 0.00005 0.00001 0.00004 0.00004 -0.00003 0.00006 0.00002 0.00003 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00035 -0.00021 -0.00014 -0.00005 -0.00003 0.00001 0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00015 0.00018 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00009 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00015 0.00022 -0.00006 0.00005 -0.00002 -0.00003 0.00001 0.00008 -0.00009 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00002 0.00017 0.00007 -0.00008 -0.00010 0.00002 0.00000 -0.00037 -0.00022 0.00018 0.00033 0.00126 0.00138 0.00069 0.00080 -0.00018 0.00008 0.00014 -0.00010 0.00021 -0.00004 -0.00003 -0.00002 -0.00011 -0.00009 -0.00026 -0.00044 -0.00017 -0.00035 -0.00006 0.00008 0.00023 0.00037 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00058 0.00076 0.00044 0.00061 -0.00047 -0.00030 -0.00030 -0.00014 -0.00005 -0.00021 -0.00019 -0.00035 0.00011 0.00016 -0.00001 0.00004 -0.00010 -0.00019 0.00002 -0.00007 -0.00001 0.00002 -0.00006 -0.00003 -0.00001 -0.00004 0.00007 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00011 -0.00006 -0.00034 0.00023 0.00000 0.00006 0.00000 0.00005 0.00026 -0.00034 0.00011 -0.00002 -0.00021 0.00004 0.00004 -0.00009 0.00017 0.00001 -0.00004 -0.00003 -0.00001 -0.00005 -0.00006 -0.00006 -0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00009 -0.00003 -0.00003 -0.00015 0.00042 -0.00027 -0.00007 0.00017 -0.00010 0.00024 0.00015 0.00008 -0.00023 -0.00019 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0.00027 0.00039 0.00130 0.00129 0.00077 0.00075 -0.00110 -0.00038 -0.00046 0.00026 0.00033 -0.00034 -0.00030 -0.00098 -0.00014 -0.00010 -0.00002 0.00002 0.00021 0.00022 0.00007 0.00008 -0.00005 0.00000 -0.00009 -0.00004 -0.00007 -0.00008 -0.00008 -0.00009 0.00006 0.00015 0.00001 0.00010 0.00000 -0.00009 0.00001 -0.00008 2.41770 2.41029 2.64881 2.61128 1.92620 2.60975 2.67466 1.95376 2.57397 2.71920 2.67171 2.73847 2.81843 2.83122 2.88175 2.63191 2.77482 2.06323 2.09029 2.07956 2.09007 2.69154 2.68708 2.66031 2.07283 2.66677 2.06304 2.67489 2.06999 2.67077 2.07024 2.06889 2.00310 2.05433 2.22576 2.30447 1.94140 2.03731 1.79453 1.85666 2.13796 2.28856 1.95078 2.20420 2.12808 1.81970 2.16651 2.29696 1.92312 2.24193 2.11761 2.18575 2.08384 2.01358 2.14948 2.12839 2.00530 2.16296 2.12337 1.99610 1.94784 1.90260 1.94839 1.89121 1.88014 1.89204 2.04240 2.16024 2.07954 2.10300 2.08437 2.09576 2.09038 2.10950 2.08228 2.10050 2.08569 2.09698 2.11228 2.07731 2.09355 2.08051 2.10107 2.10158 0.00246 -3.13966 -0.00262 -3.14118 3.13956 0.00099 3.05546 -0.12104 -0.08163 3.02506 2.79039 -0.39978 -0.35591 2.73711 -0.00127 -3.12599 -0.00021 3.12536 3.14029 -0.01732 0.00162 3.13986 -3.13875 -0.00051 3.11776 -0.01774 -0.02522 3.12246 0.01819 -3.13026 -3.10494 0.02979 1.07338 -3.12148 -1.03179 -2.06429 0.02403 2.11372 0.01460 -3.13270 -3.09499 0.04089 -3.13266 -0.03516 -0.02943 3.06808 3.12860 0.02820 -0.00623 -3.10663 3.10871 -0.04388 0.01335 -3.13923 -3.10843 -0.01588 -0.01639 3.07616 0.00128 3.13739 -3.12925 0.00685 0.00499 3.13608 -3.08833 0.04276 -0.01277 3.13546 3.13434 -0.00061 0.00966 -3.13857 -3.12134 0.01361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000027 0.006836 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.195397e-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 2 3 3 3 4 4 4 5 6 6 6 7 8 9 9 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 10 11 5 8 21 9 14 22 7 7 8 10 11 13 10 12 12 20 23 24 25 15 16 17 26 18 27 19 28 19 29 30 1.2794 1.2755 1.4019 1.3817 1.0193 1.381 1.4154 1.0339 1.362 1.4391 1.4137 1.4491 1.4915 1.4982 1.5249 1.3928 1.4682 1.0918 1.1061 1.1005 1.106 1.4243 1.4219 1.4078 1.0969 1.4112 1.0917 1.4155 1.0954 1.4133 1.0955 1.0948 -DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-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 5 5 8 9 9 14 3 7 7 8 5 5 6 3 3 6 4 4 10 1 1 6 2 2 7 9 9 11 8 8 8 23 23 24 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 21 21 14 22 22 7 8 10 10 6 11 11 6 13 13 10 12 12 6 9 9 7 12 12 11 20 20 23 24 25 24 25 25 15 16 16 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 114.7757 117.6833 127.541 132.0203 111.236 116.7435 102.808 106.3723 122.4907 131.137 111.7797 126.2935 121.9207 104.2641 124.1526 131.583 110.1904 128.4473 121.3312 125.2303 119.3908 115.378 123.14 121.9524 114.9062 123.9248 121.6587 114.372 111.6126 109.008 111.6415 108.3531 107.7221 108.3983 117.0235 123.7662 119.1533 120.4899 119.4269 120.0801 119.7684 120.8594 119.3133 120.3497 119.5019 120.1476 121.0234 119.0244 119.9495 119.2062 120.3832 120.4095 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 21 5 5 21 21 14 14 22 22 9 9 22 22 3 3 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 3 3 3 6 6 6 4 4 12 12 4 4 10 10 2 2 7 7 4 4 16 16 4 4 15 15 14 14 26 26 14 14 27 27 15 15 28 28 16 16 29 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 7 6 13 6 13 10 12 10 12 15 16 15 16 6 11 5 11 5 11 3 13 3 13 1 9 1 9 2 12 2 12 23 24 25 23 24 25 1 6 1 6 11 20 11 20 9 20 9 20 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 0.0624 -179.919 -0.1113 -179.9337 179.8679 0.0455 175.0939 -6.9393 -4.7081 173.2586 159.7846 -22.9909 -20.422 156.8025 0.0139 -179.1012 -0.0804 179.0794 179.8754 -0.9648 0.1095 179.9131 -179.841 -0.0374 178.6519 -1.0001 -1.4044 178.9436 1.1242 -179.3054 -177.9078 1.6626 61.4815 -178.8689 -59.1451 -118.2885 1.3612 121.0849 0.7619 -179.5643 -177.3739 2.2998 -179.4257 -1.9929 -1.6599 175.773 179.2364 1.6353 -0.3396 -177.9408 178.1238 -2.5079 0.7657 -179.866 -178.1121 -0.9224 -0.9432 176.2464 0.0762 179.7592 -179.2879 0.395 0.2895 179.6887 -176.9438 2.4555 -0.7351 179.64 179.584 -0.0409 0.5536 -179.8217 -178.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:13,19,17,18,15,16,12,8,14,9,11,6,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:30O1O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;s1s6s9;s2s7;s9s11;s8;s4;s14;s14;s15;s16;s17s18;s12;s3;s4;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.442792 0.000000 4.362880 4.287642 0.000000 2.677710 4.808412 5.921547 0.000000 4.659200 2.989336 1.373604 5.580930 0.000000 2.367646 3.679144 2.227769 3.712661 2.292082 0.000000 3.673642 2.381692 2.175027 4.253294 1.347541 1.447240 0.000000 3.069077 4.658879 1.399022 4.995137 2.302891 1.403698 2.279012 0.000000 2.393583 3.606642 4.646417 1.385753 4.209198 2.506262 2.873524 3.878214 0.000000 1.216552 4.229339 3.650777 2.426488 3.660701 1.442066 2.540517 2.587042 1.540606 0.000000 4.233859 1.209436 3.649826 3.809438 2.566526 2.573154 1.502292 3.713198 2.509918 3.020066 0.000000 3.614177 2.361547 4.603324 2.447996 3.787303 2.852975 2.487707 4.231740 1.357155 2.532334 1.466223 0.000000 3.228601 6.109075 2.534685 5.668986 3.703748 2.608276 3.728098 1.468401 4.797634 3.298569 5.112959 5.430617 0.000000 4.096618 5.275160 7.157946 1.433194 6.644026 5.003679 5.298082 6.340322 2.517104 3.816348 4.509311 3.045526 7.085453 0.000000 4.834677 6.503320 8.288956 2.430094 7.848133 6.095411 6.503594 7.379633 3.679663 4.806036 5.754471 4.294953 7.982949 1.410057 0.000000 5.040944 4.969883 7.482286 2.481335 6.779832 5.488476 5.481288 6.857917 3.093606 4.532348 4.447425 3.108782 7.766680 1.404739 2.444453 0.000000 6.206566 7.303210 9.523475 3.710208 8.977867 7.361199 7.633418 8.682059 4.882382 6.122557 6.715217 5.273595 9.340474 2.419701 1.394772 2.805468 0.000000 6.368923 5.991124 8.838035 3.744664 8.070177 6.872949 6.792377 8.248798 4.462160 5.913519 5.646140 4.371116 9.159960 2.416814 2.803627 1.396979 2.420597 0.000000 6.868449 7.084893 9.771844 4.226562 9.080315 7.700674 7.762739 9.069387 5.203096 6.594089 6.673523 5.309376 9.870291 2.794696 2.426519 2.427746 1.399665 1.397753 0.000000 4.525481 2.566469 5.615429 2.755338 4.678915 3.945740 3.454556 5.318688 2.141438 3.538546 2.146772 1.094104 6.523076 2.804235 3.997765 2.535607 4.738921 3.603023 4.582247 0.000000 5.238005 5.058051 1.012119 6.923607 2.069693 3.217765 3.127374 2.174720 5.657514 4.618811 4.556550 5.590377 2.880100 8.168584 9.294744 8.478922 10.534636 9.830288 10.779574 6.581758 0.000000 2.238920 5.656857 6.136618 1.030427 6.017676 3.916204 4.751197 5.033157 2.068250 2.487162 4.576350 3.329072 5.444076 2.105304 2.630513 3.320243 3.992985 4.474804 4.747174 3.756943 7.105249 0.000000 3.936574 6.673586 2.909665 6.344832 4.144028 3.323027 4.324657 2.148879 5.496135 4.034681 5.728555 6.103479 1.101356 7.735247 8.688470 8.322486 10.022560 9.712442 10.487032 7.190839 3.027574 6.117552 0.000000 2.475829 6.438214 3.436077 5.101474 4.420191 2.763388 4.121756 2.125933 4.465796 2.927358 5.331299 5.344200 1.112373 6.529770 7.307408 7.344409 8.682054 8.715045 9.313273 6.407543 3.931309 4.707951 1.773799 0.000000 3.945683 6.668947 2.895839 6.405993 4.136347 3.336405 4.329001 2.149676 5.536247 4.057816 5.734334 6.125346 1.101205 7.828024 8.640321 8.583805 10.015476 9.968707 10.618627 7.205419 3.002669 6.145770 1.779920 1.773475 0.000000 4.581627 7.001889 8.328069 2.648570 8.031550 6.125926 6.714358 7.313586 3.915483 4.771930 6.152389 4.737537 7.759703 2.177000 1.087904 3.432615 2.155876 3.891508 3.411095 4.624651 9.312640 2.469928 8.515350 6.997101 8.329112 0.000000 4.960007 4.238864 6.846669 2.734261 6.074625 5.011183 4.842127 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0.15894 1.17447 0.81381 0.78852 0.29478 0.92596 0.88196 0.72974 0.08816 0.06856 0.16210 1.17425 0.81400 0.74217 0.57152 0.92782 0.91812 0.82086 0.21938 0.10976 0.26619 1.17410 0.81436 0.71975 0.71801 0.95097 0.88447 0.93449 0.24215 0.16248 0.20041 1.17438 0.81410 0.76547 0.31136 0.82372 0.89007 0.86494 -0.07807 -0.03829 0.00318 1.17433 0.81408 0.75070 0.53874 0.91944 0.88112 0.83776 0.08869 0.23163 0.20842 1.17432 0.81406 0.75221 0.53253 0.93976 0.87045 0.83206 0.11658 0.15829 0.19631 1.17440 0.81414 0.75799 0.50388 0.92671 0.86246 0.82974 0.05688 0.09701 0.17196 1.17439 0.81411 0.75682 0.51885 0.91525 0.87137 0.83252 -0.02718 0.18616 0.17988 1.17437 0.81416 0.75505 0.51927 0.93879 0.85821 0.82771 0.14331 0.08720 0.13334 0.50944 0.20578 0.49206 0.16932 0.48104 0.18158 0.50670 0.24566 0.49723 0.20145 0.50674 0.24626 0.51770 0.23375 0.51568 0.20475 0.51814 0.24851 0.51764 0.24592 0.51850 0.24476 -0.5240 4.9681 0.2498 5.0019 -70.3256 -124.8911 -108.6532 -15.1997 -2.7945 -4.0143 30.9644 -23.6011 -7.3632 -15.1997 -2.7945 -4.0143 -99.8509 47.5568 -17.2854 38.9853 49.0324 -5.5990 -2.7260 -1.9123 -5.6622 -21.5313 -5077.9583 -1602.5140 -236.4049 -174.6546 -70.9874 -29.3806 46.8906 40.9326 51.3380 -1337.9943 -1152.3804 -255.0637 -55.3197 13.5325 20.9384 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 0 242.1686999999999 AuxInfo=1/0/N:13,19,17,18,15,16,12,8,14,9,11,6,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:30O1O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;s1s6s9;s2s7;s9s11;s8;s4;s14;s14;s15;s16;s17s18;s12;s3;s4;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558599 0.000000 4.391643 4.313122 0.000000 2.635754 4.896255 5.889130 0.000000 4.743354 2.995235 1.401855 5.596932 0.000000 2.424028 3.733777 2.206913 3.696786 2.319578 0.000000 3.723557 2.435498 2.160248 4.251303 1.361967 1.439100 0.000000 3.117386 4.715729 1.381727 4.980114 2.344742 1.413748 2.284003 0.000000 2.424317 3.679371 4.636468 1.380995 4.234558 2.513856 2.880459 3.893942 0.000000 1.279430 4.281760 3.638402 2.384576 3.687720 1.449110 2.532063 2.606548 1.524920 0.000000 4.283913 1.275492 3.623709 3.836631 2.546475 2.562337 1.491538 3.711303 2.525496 3.006542 0.000000 3.685775 2.400999 4.599454 2.497775 3.795429 2.873138 2.494988 4.261174 1.392768 2.544393 1.468249 0.000000 3.292183 6.199919 2.545196 5.679770 3.769750 2.656083 3.764851 1.498187 4.849205 3.361543 5.146341 5.500971 0.000000 4.004425 5.502234 7.185723 1.415398 6.744859 5.028919 5.383333 6.355433 2.554873 3.781877 4.660688 3.197340 7.092064 0.000000 4.624661 6.850664 8.289103 2.421542 7.970211 6.092811 6.614546 7.334606 3.745319 4.732349 5.988238 4.535927 7.877680 1.424291 0.000000 5.081800 5.202575 7.640931 2.502507 6.976115 5.624744 5.652836 7.011369 3.164634 4.597275 4.635188 3.240266 7.933449 1.421948 2.454334 0.000000 6.021417 7.750256 9.592814 3.722468 9.179367 7.411626 7.817756 8.689832 4.980957 6.085701 7.032347 5.566400 9.272176 2.458708 1.407800 2.831482 0.000000 6.376977 6.347576 9.042397 3.772264 8.335909 7.033991 7.027094 8.420879 4.560868 5.981249 5.928198 4.576378 9.320288 2.450694 2.816567 1.411175 2.439981 0.000000 6.786981 7.539569 9.937805 4.258862 9.349860 7.828232 8.005341 9.180337 5.320729 6.624090 7.015073 5.591560 9.930634 2.845685 2.449338 2.458618 1.415487 1.413342 0.000000 4.590716 2.595457 5.610565 2.828826 4.681245 3.963254 3.463402 5.345453 2.174423 3.547601 2.161216 1.091817 6.590664 3.024707 4.362060 2.665776 5.167205 3.848954 4.965968 0.000000 5.271722 5.075821 1.019290 6.897965 2.081306 3.205183 3.117168 2.159735 5.654936 4.615747 4.533204 5.590867 2.876455 8.202665 9.294701 8.651651 10.606061 10.051356 10.956266 6.580408 0.000000 2.049619 5.675610 5.969127 1.033873 5.917437 3.774283 4.636494 4.879291 2.002586 2.331193 4.520094 3.328434 5.311998 2.095053 2.579975 3.374927 3.972752 4.524512 4.775561 3.810641 6.941711 0.000000 4.005322 6.745021 2.903722 6.372799 4.184884 3.360720 4.344357 2.165388 5.550559 4.097850 5.747133 6.166538 1.106141 7.761139 8.578128 8.535618 9.952895 9.917936 10.569593 7.253509 3.002930 6.005328 0.000000 2.532846 6.521563 3.420249 5.107488 4.466257 2.795087 4.140112 2.128286 4.512211 2.989258 5.353936 5.410260 1.100481 6.505507 7.148840 7.478399 8.547770 8.824533 9.310081 6.472232 3.908695 4.580329 1.789186 0.000000 4.026817 6.735534 2.889730 6.413593 4.177956 3.374657 4.350031 2.165649 5.584720 4.124122 5.751509 6.185795 1.106013 7.826609 8.547618 8.717297 9.952054 10.098163 10.665147 7.261061 2.977205 6.022228 1.786511 1.789591 0.000000 4.261609 7.332334 8.238699 2.624587 8.090047 6.047716 6.768696 7.168876 3.957587 4.632251 6.355451 4.969410 7.527531 2.183331 1.096894 3.446954 2.175551 3.913449 3.443173 4.993138 9.216159 2.358655 8.258860 6.705029 8.127768 0.000000 5.122728 4.351559 7.073958 2.779006 6.290707 5.214626 5.028427 6.600721 2.959635 4.413376 3.905932 2.662854 7.656051 2.192338 3.451327 1.091728 3.922040 2.166059 3.438971 2.007936 8.062470 3.752113 8.199162 7.336925 8.472047 4.359747 0.000000 6.671831 8.781307 10.451955 4.588765 10.112419 8.256473 8.754419 9.482231 5.898376 6.886197 8.033605 6.571270 9.953189 3.447293 2.168093 3.926861 1.095401 3.436091 2.181960 6.210433 11.456245 4.661558 10.647521 9.158497 10.589313 2.497019 5.017325 0.000000 7.237229 6.477744 9.540977 4.662109 8.718513 7.647999 7.469153 9.041941 5.261077 6.723103 6.253581 5.033798 10.034368 3.438244 3.912023 2.166048 3.435164 1.095529 2.178006 4.176820 10.530805 5.485218 10.589734 9.615617 10.835209 5.008909 2.477545 4.345747 0.000000 7.870257 8.446216 11.008473 5.353523 10.384389 8.912512 9.048882 10.269915 6.402861 7.718182 8.004425 6.607079 11.023994 3.940486 3.442091 3.449584 2.183994 2.182341 1.094812 5.908931 12.026257 5.849369 11.655515 10.395727 11.758196 4.348454 4.339311 2.519368 2.514477 0.000000 0.8670320 0.1954910 0.1613889 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= 205 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8060 LenP2D= 26557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.88D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -853.340982706988 -853.324819484801 0.016163222186 -853.188059065985 0.136760418816 -851.819684314418 1.368374751567 -851.819634148177 0.000050166241 -851.444709108067 0.374925040111 -851.963903452241 -0.519194344174 -840.863115432228 11.100788020013 -851.534950322364 -10.671834890136 -853.627332923133 -2.092382600770 -853.575197929556 0.052134993578 -853.565302259395 0.009895670160 -853.676877935977 -0.111575676582 -853.680370155283 -0.003492219306 -853.680660972758 -0.000290817474 -853.680717208272 -0.000056235515 -853.680724994682 -0.000007786409 -853.680726965995 -0.000001971313 -853.680727258842 -0.000000292848 -853.680727305225 -0.000000046382 -853.680727313698 -0.000000008473 -853.680727314304 -0.000000000607 -853.680727314354 -0.000000000050 -853.680727314364 -0.000000000010 -853.680727314 24 8.504331016956e+02 -4.587985670774e+03 1.585065069603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06177144e-01 1.95459476e+00 9.82823368e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010601499 0.082362121 -0.003988852 -0.000144788 -0.091083132 -0.001454279 0.021097336 0.019474180 -0.001619008 0.005756225 -0.004646033 -0.000721665 -0.006350042 -0.031398350 0.000566744 -0.008154236 -0.014413679 0.000037418 0.003321830 0.019214837 0.000401588 -0.004255903 -0.009855590 -0.000104267 -0.001352176 0.032638960 0.001535018 0.004497837 -0.072962031 0.003465791 -0.010478024 0.082427158 0.001422118 0.004121794 -0.028668138 -0.001080382 0.001314480 0.023884906 -0.000338044 -0.017038097 0.012436743 -0.003906910 -0.001899959 0.001770543 0.000089696 -0.005189702 -0.005154234 0.003973812 0.008886790 0.005603146 -0.005333910 0.001353804 -0.008498243 0.006416221 0.011054029 -0.003257664 -0.000116287 -0.000036628 0.000544065 -0.000214420 -0.005465914 -0.001164586 0.000435013 -0.005772316 -0.003647976 0.000330598 -0.003086281 -0.000570961 0.002640793 -0.003536309 -0.006195854 0.000418754 -0.003474034 -0.000742803 -0.002061622 -0.002890788 0.003755016 -0.002936321 -0.000687866 0.000357197 0.001760156 0.002608731 0.001678822 -0.001952509 0.000662562 -0.002339260 0.002165921 0.004536146 -0.001549159 0.000168836 0.091083132 0.019379403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.697593362207 -853.697614053674 -0.000020691467 -853.697606860208 0.000007193466 -853.697614535033 -0.000007674826 -853.697614844931 -0.000000309898 -853.697614889677 -0.000000044747 -853.697614893635 -0.000000003958 -853.697614894195 -0.000000000560 -853.697614894201 -0.000000000005 -853.697614894226 -0.000000000025 -853.697614894 10 8.496406188775e+02 -4.559786787696e+03 1.571345506011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85916 0.97228 0.88113 1.31845 1.05363 0.99295 0.43776 0.22484 0.37203 1.13257 0.85911 0.97961 0.87062 1.35256 1.04437 0.95381 0.44168 0.21891 0.35193 1.15928 0.83101 0.84124 0.74350 1.01105 0.93497 1.12288 0.21582 0.12492 0.42832 1.15907 0.83116 0.81772 0.76641 0.96425 1.01807 1.14818 0.08865 0.23448 0.45708 1.16014 0.82987 0.91769 0.83417 0.94254 0.95991 0.89083 0.07248 0.09921 0.27300 1.17420 0.81383 0.74417 0.47750 0.90545 0.90380 0.85891 -0.07612 -0.19806 0.27206 1.17434 0.81377 0.76437 0.43899 0.87344 0.91282 0.80672 0.02421 0.02488 0.22190 1.17442 0.81397 0.76509 0.32650 0.88128 0.88341 0.78079 -0.01305 -0.09461 0.18147 1.17441 0.81396 0.76425 0.35187 0.83920 0.93781 0.78668 -0.06153 -0.21543 0.20638 1.17455 0.81364 0.78390 0.39919 0.93966 0.85612 0.69518 0.25459 0.08733 0.17646 1.17453 0.81384 0.78486 0.33388 0.92042 0.86267 0.71968 0.08510 0.04486 0.18033 1.17429 0.81402 0.74358 0.57283 0.92247 0.90499 0.81331 0.19461 0.09406 0.26872 1.17413 0.81436 0.72108 0.72285 0.95433 0.86725 0.93286 0.24147 0.15642 0.19595 1.17439 0.81413 0.76585 0.30927 0.82104 0.91119 0.84035 -0.06676 -0.10780 0.07513 1.17435 0.81411 0.74961 0.55315 0.91680 0.89188 0.81416 0.09447 0.20054 0.22689 1.17434 0.81409 0.75152 0.53637 0.93360 0.88241 0.81218 0.08061 0.14247 0.21489 1.17442 0.81416 0.75770 0.51592 0.92155 0.88550 0.79514 0.04009 0.09063 0.19927 1.17442 0.81413 0.75659 0.53253 0.91224 0.89229 0.79737 -0.01690 0.15690 0.20343 1.17441 0.81419 0.75465 0.53220 0.93755 0.87021 0.79840 0.14312 0.04582 0.18028 0.50973 0.22916 0.48958 0.16979 0.47756 0.17567 0.50478 0.24911 0.50139 0.19587 0.50492 0.25002 0.51444 0.24822 0.51538 0.23707 0.51543 0.25365 0.51528 0.25309 0.51512 0.25102 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.244763 -0.205174 -0.412984 -0.485078 0.020158 0.124256 -0.055445 0.300739 0.402407 -0.180633 0.079831 -0.502899 -0.780701 0.463206 -0.435952 -0.342487 -0.194382 -0.222996 -0.250823 0.261112 0.340630 0.346770 0.246118 0.302738 0.245065 0.237338 0.247544 0.230922 0.231624 0.233857 0.00000 -1.90340853e-01 2.08407837e+00 -5.94878934e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4838 5.2972 -0.1512 5.3214 -70.2081 -125.2847 -110.9107 -18.1782 -0.7285 -2.2802 31.9264 -23.1502 -8.7761 -18.1782 -0.7285 -2.2802 -88.5288 60.1903 -25.1642 47.8916 69.2302 -8.6895 -6.9821 1.1407 -12.9969 -23.3490 -5207.8254 -1708.0032 -205.2102 -241.8027 -9.4189 -98.1253 93.4843 55.2181 89.3327 -1370.3213 -1212.7247 -270.0221 -35.9051 26.1887 7.1889 0 -853.6976149 7.267E-9 5.528E-5 23.7364662,-17.2116171,-6.5248492,-13.5150174,-0.5416277,-1.6952964 C01 [X(C14H11N3O2)] -0.1903409 2.0840784 -0.0594879 @ -0.000016277 -0.000072957 -0.000004389 0.000024291 0.000033653 0.000021825 -0.000084408 -0.000181661 0.000064389 0.000023922 -0.000012680 -0.000007545 -0.000148351 0.000132742 -0.000089579 0.000011512 -0.000165554 -0.000016657 0.000276824 0.000067246 0.000105427 0.000092018 0.000104815 -0.000000598 -0.000044006 -0.000022810 -0.000034870 0.000006691 0.000045477 -0.000031839 -0.000114823 0.000002620 -0.000045119 0.000023176 0.000030677 0.000004717 -0.000051206 0.000029224 -0.000015828 -0.000002289 0.000013573 -0.000008079 0.000019928 -0.000013905 0.000004435 0.000004958 0.000006976 -0.000001346 -0.000012989 -0.000013824 0.000007149 0.000014666 0.000015906 -0.000007546 -0.000026911 -0.000003590 0.000003235 0.000000667 0.000009593 0.000019306 -0.000001102 0.000041046 -0.000005247 0.000004989 0.000006292 0.000035928 0.000012088 -0.000016007 -0.000006470 -0.000001166 -0.000013011 -0.000001970 -0.000002737 -0.000019551 0.000000029 0.000004248 -0.000009524 0.000002242 0.000007064 0.000000735 0.000000507 -0.000007273 -0.000009353 0.000002153 -0.000005688 0.000008471 0.000001477 -0.000007816 0.000005381 0.000004263 242.1686999999999 AuxInfo=1/0/N:13,19,17,18,15,16,12,8,14,9,11,6,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:30O1O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;s1s6s9;s2s7;s9s11;s8;s4;s14;s14;s15;s16;s17s18;s12;s3;s4;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000298374 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:13,19,17,18,15,16,12,8,14,9,11,6,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:30O1O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;s1s6s9;s2s7;s9s11;s8;s4;s14;s14;s15;s16;s17s18;s12;s3;s4;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11845.inp" -scrdir="/scratch/" chk=000298374-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 000298374 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000270 0.000060 0.167464 0.031592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.762725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.1030481237 212 500 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 242.1686999999999 AuxInfo=1/0/N:13,19,17,18,15,16,12,8,14,9,11,6,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:30O1O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;s1s6s9;s2s7;s9s11;s8;s4;s14;s14;s15;s16;s17s18;s12;s3;s4;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558599 0.000000 4.391643 4.313122 0.000000 2.635754 4.896254 5.889129 0.000000 4.743354 2.995235 1.401854 5.596932 0.000000 2.424028 3.733776 2.206913 3.696786 2.319579 0.000000 3.723557 2.435498 2.160247 4.251303 1.361968 1.439100 0.000000 3.117386 4.715729 1.381727 4.980114 2.344741 1.413748 2.284002 0.000000 2.424318 3.679371 4.636468 1.380995 4.234558 2.513856 2.880459 3.893942 0.000000 1.279430 4.281760 3.638402 2.384575 3.687720 1.449110 2.532063 2.606549 1.524920 0.000000 4.283914 1.275492 3.623708 3.836631 2.546475 2.562337 1.491538 3.711303 2.525496 3.006542 0.000000 3.685775 2.400999 4.599453 2.497774 3.795429 2.873137 2.494988 4.261174 1.392768 2.544393 1.468250 0.000000 3.292183 6.199919 2.545196 5.679770 3.769750 2.656084 3.764851 1.498187 4.849206 3.361543 5.146342 5.500971 0.000000 4.004426 5.502234 7.185724 1.415399 6.744860 5.028919 5.383333 6.355434 2.554873 3.781877 4.660689 3.197340 7.092065 0.000000 4.624662 6.850663 8.289103 2.421543 7.970212 6.092811 6.614546 7.334606 3.745319 4.732349 5.988239 4.535927 7.877681 1.424291 0.000000 5.081800 5.202575 7.640931 2.502507 6.976116 5.624744 5.652836 7.011369 3.164634 4.597274 4.635189 3.240266 7.933449 1.421948 2.454333 0.000000 6.021418 7.750255 9.592814 3.722469 9.179367 7.411625 7.817755 8.689832 4.980957 6.085700 7.032348 5.566399 9.272176 2.458708 1.407799 2.831482 0.000000 6.376978 6.347576 9.042397 3.772264 8.335909 7.033991 7.027095 8.420880 4.560868 5.981250 5.928199 4.576379 9.320289 2.450694 2.816567 1.411175 2.439981 0.000000 6.786982 7.539569 9.937805 4.258862 9.349860 7.828232 8.005341 9.180338 5.320729 6.624090 7.015074 5.591560 9.930635 2.845685 2.449338 2.458618 1.415487 1.413342 0.000000 4.590716 2.595457 5.610564 2.828827 4.681245 3.963254 3.463402 5.345453 2.174423 3.547602 2.161216 1.091818 6.590664 3.024708 4.362060 2.665777 5.167205 3.848954 4.965968 0.000000 5.271721 5.075821 1.019290 6.897965 2.081306 3.205184 3.117168 2.159735 5.654936 4.615748 4.533203 5.590866 2.876455 8.202665 9.294700 8.651651 10.606060 10.051357 10.956266 6.580408 0.000000 2.049620 5.675609 5.969127 1.033872 5.917437 3.774283 4.636494 4.879292 2.002585 2.331192 4.520094 3.328433 5.311999 2.095052 2.579975 3.374926 3.972752 4.524512 4.775562 3.810641 6.941711 0.000000 4.005323 6.745021 2.903723 6.372799 4.184885 3.360720 4.344357 2.165388 5.550559 4.097851 5.747133 6.166538 1.106141 7.761140 8.578129 8.535618 9.952895 9.917937 10.569594 7.253510 3.002930 6.005329 0.000000 2.532845 6.521562 3.420249 5.107487 4.466257 2.795087 4.140111 2.128286 4.512211 2.989257 5.353936 5.410259 1.100481 6.505506 7.148840 7.478399 8.547769 8.824533 9.310080 6.472232 3.908695 4.580329 1.789186 0.000000 4.026817 6.735534 2.889730 6.413593 4.177957 3.374657 4.350032 2.165650 5.584720 4.124123 5.751509 6.185795 1.106013 7.826610 8.547618 8.717297 9.952054 10.098163 10.665148 7.261062 2.977206 6.022229 1.786511 1.789592 0.000000 4.261609 7.332333 8.238698 2.624586 8.090047 6.047715 6.768695 7.168875 3.957587 4.632250 6.355451 4.969409 7.527531 2.183331 1.096894 3.446954 2.175551 3.913449 3.443174 4.993138 9.216158 2.358654 8.258860 6.705029 8.127767 0.000000 5.122728 4.351558 7.073957 2.779007 6.290707 5.214626 5.028427 6.600721 2.959634 4.413375 3.905932 2.662854 7.656051 2.192338 3.451327 1.091729 3.922040 2.166060 3.438971 2.007936 8.062469 3.752113 8.199162 7.336924 8.472047 4.359747 0.000000 6.671832 8.781307 10.451955 4.588765 10.112420 8.256473 8.754419 9.482231 5.898377 6.886197 8.033606 6.571270 9.953190 3.447293 2.168093 3.926861 1.095401 3.436091 2.181960 6.210433 11.456245 4.661558 10.647522 9.158497 10.589313 2.497020 5.017326 0.000000 7.237229 6.477744 9.540977 4.662109 8.718513 7.647999 7.469153 9.041941 5.261077 6.723103 6.253581 5.033798 10.034368 3.438244 3.912022 2.166048 3.435164 1.095528 2.178005 4.176820 10.530805 5.485217 10.589734 9.615616 10.835209 5.008909 2.477545 4.345746 0.000000 7.870258 8.446216 11.008473 5.353524 10.384390 8.912512 9.048883 10.269916 6.402862 7.718182 8.004426 6.607079 11.023994 3.940486 3.442091 3.449585 2.183995 2.182340 1.094813 5.908931 12.026257 5.849369 11.655516 10.395727 11.758196 4.348455 4.339312 2.519368 2.514477 0.000000 C14H11N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:13,19,17,18,15,16,12,8,14,9,11,6,7,10,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:30O1O1NNN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5s6;s3s6;s4;s1s6s9;s2s7;s9s11;s8;s4;s14;s14;s15;s16;s17s18;s12;s3;s4;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8670321 0.1954909 0.1613889 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= 9316 NPrTT= 48637 LenC2= 8060 LenP2D= 26557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.88D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -853.357566168606 -853.333802041516 0.023764127091 -853.198245192548 0.135556848968 -851.693093234470 1.505151958078 -851.693241266205 -0.000148031735 -850.924557471748 0.768683794458 -851.652189889783 -0.727632418035 -836.367233149804 15.284956739979 -850.666267957281 -14.299034807476 -853.456104003498 -2.789836046217 -853.171212371570 0.284891631928 -853.600378116337 -0.429165744767 -853.679979593696 -0.079601477359 -853.693653054562 -0.013673460866 -853.697101793089 -0.003448738527 -853.697504226876 -0.000402433787 -853.697616446425 -0.000112219549 -853.697620964068 -0.000004517643 -853.697624925405 -0.000003961336 -853.697625177921 -0.000000252517 -853.697625204771 -0.000000026850 -853.697625212414 -0.000000007642 -853.697625213586 -0.000000001172 -853.697625214116 -0.000000000530 -853.697625214232 -0.000000000116 -853.697625214217 0.000000000015 -853.697625214 26 8.496405396122e+02 -4.559786511797e+03 1.571345298846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735102. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 1.27D+03 2.38D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 3.53D+02 3.19D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 2.19D+00 1.21D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.36D-03 3.21D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 2.64D-07 5.16D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 3.11D-11 6.51D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 6.75D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.231 18.107 201.876 0.669 6.590 79.481 633.686 144.201 605.799 -3.509 8.851 128.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2054.500S 2018-04-19T04:36:19.000+02:00 -18.77885 -18.74267 -14.09787 -14.05395 -14.05106 -10.01577 -9.98772 -9.98655 -9.97982 -9.96868 -9.95041 -9.93368 -9.92602 -9.92111 -9.92045 -9.91933 -9.91869 -9.91535 -9.91360 -0.98744 -0.97261 -0.93265 -0.89381 -0.79301 -0.78707 -0.77074 -0.72856 -0.69075 -0.68776 -0.67360 -0.63408 -0.61705 -0.58993 -0.56909 -0.54459 -0.52014 -0.50299 -0.49226 -0.47523 -0.45665 -0.45296 -0.43587 -0.42704 -0.41208 -0.40182 -0.39861 -0.39602 -0.39081 -0.38451 -0.38123 -0.37301 -0.36531 -0.35530 -0.34485 -0.34106 -0.32811 -0.31824 -0.31105 -0.26211 -0.25683 -0.25093 -0.24245 -0.24012 -0.23569 -0.19651 -0.19341 -0.13596 -0.07503 -0.05130 -0.04731 -0.00384 0.00045 0.03375 0.06411 0.07143 0.08313 0.08920 0.10019 0.10681 0.11921 0.12041 0.12488 0.12972 0.14307 0.14573 0.15635 0.16149 0.16301 0.16478 0.17208 0.18929 0.20143 0.21037 0.21796 0.22319 0.22398 0.23495 0.24801 0.25170 0.25284 0.26344 0.26901 0.27182 0.28289 0.28951 0.29867 0.30289 0.31370 0.32358 0.32464 0.33009 0.33859 0.33948 0.35006 0.35126 0.35663 0.36259 0.36925 0.37474 0.38124 0.39077 0.39557 0.40611 0.41190 0.41227 0.42360 0.42798 0.43509 0.44100 0.45305 0.45462 0.46874 0.48223 0.49270 0.49871 0.51600 0.52075 0.52511 0.53951 0.55235 0.56611 0.58265 0.59083 0.59875 0.60488 0.61304 0.62291 0.63138 0.64883 0.65309 0.67287 0.69842 0.72363 0.74253 0.77344 0.77858 0.78513 0.80341 0.82007 0.83945 0.86069 0.87189 0.88782 0.89767 0.91693 0.93395 0.94572 0.95803 0.97273 0.98894 1.01992 1.03161 1.04085 1.04874 1.05610 1.08208 1.09169 1.11548 1.12751 1.13730 1.17060 1.19093 1.20916 1.25606 1.26010 1.30468 1.31590 1.35366 1.44484 1.47665 1.50561 1.68121 1.73324 22.25578 22.30330 22.50856 22.52674 22.54127 22.56128 22.58221 22.61810 22.62280 22.62802 22.66036 22.70173 22.75475 22.76069 31.40299 31.50137 31.52460 41.53286 41.57114 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.244702 -0.205154 -0.412967 -0.484984 0.020147 0.124349 -0.055482 0.300715 0.402447 -0.180807 0.079774 -0.502938 -0.780649 0.463227 -0.435941 -0.342456 -0.194387 -0.223056 -0.250803 0.261095 0.340626 0.346757 0.246109 0.302719 0.245047 0.237368 0.247545 0.230923 0.231634 0.233845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.244702 -0.205154 -0.072340 -0.138226 0.020147 0.124349 -0.055482 0.300715 0.402447 -0.180807 0.079774 -0.241843 0.013226 0.463227 -0.198574 -0.094912 0.036537 0.008578 -0.016958 0.00000 2.23922550e-01 -2.06986175e+00 2.20454844e-01 3.39230655e+02 1.81068172e+01 2.01876017e+02 6.68925364e-01 6.59036491e+00 7.94806190e+01 -22.0826 -2.2619 -0.0004 0.0005 0.0007 5.3668 6.5730 33.1219 36.5091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.4618 33.0577 36.4904 82.9305 96.1818 111.1808 166.6163 178.7012 221.6112 231.7870 241.6329 293.9093 298.9414 332.3653 397.6704 405.7891 447.3237 463.8745 476.3858 512.6765 568.4417 598.4655 610.3139 617.8408 645.0675 670.3232 689.7945 691.6986 736.0705 740.2853 744.8977 760.8056 782.6952 821.1489 829.2262 845.5826 872.1930 907.6091 968.4092 974.7363 985.4540 987.1718 990.4770 998.5210 1026.5577 1046.4527 1063.0529 1095.4086 1174.4184 1183.3734 1192.0928 1222.3481 1248.4938 1276.4770 1305.0365 1324.9451 1336.7659 1387.9418 1400.5687 1405.8851 1426.7026 1433.8850 1441.4822 1467.7919 1480.3121 1487.9496 1524.3340 1544.6205 1569.1433 1590.7483 1600.6265 1609.3765 1618.8513 2983.4886 3059.6801 3116.4553 3123.1831 3136.7636 3148.7011 3167.9773 3183.5053 3194.9365 3363.3921 3597.1071 1.0366 4.6122 5.3314 5.1303 7.8339 4.5615 5.2248 4.8421 5.8633 4.9102 7.3505 5.1197 4.8264 7.0919 6.5909 2.8994 11.3489 5.0325 5.6754 3.1141 6.6747 6.3163 8.2053 6.6958 4.6351 6.3486 1.1280 1.9344 6.4177 4.6551 5.1052 1.7916 1.3973 3.1380 1.7065 2.5875 1.8731 1.4443 1.4342 3.3754 3.0864 3.4459 1.3251 3.9362 2.1567 1.4944 4.6704 1.6370 1.0527 4.1328 1.1742 5.0880 1.6768 2.5211 2.5615 2.9418 1.4699 6.9110 2.0056 1.4343 4.3299 7.9985 2.4625 1.2141 1.0443 2.3322 2.3826 9.0946 5.2717 6.0465 4.8394 5.8275 6.1881 1.0387 1.0977 1.0976 1.0879 1.0873 1.0938 1.0988 1.0948 1.0911 1.0744 1.0822 0.0003 0.0030 0.0042 0.0208 0.0427 0.0332 0.0855 0.0911 0.1697 0.1554 0.2529 0.2606 0.2541 0.4616 0.6141 0.2813 1.3380 0.6380 0.7589 0.4823 1.2707 1.3329 1.8007 1.5059 1.1364 1.6807 0.3162 0.5453 2.0487 1.5031 1.6690 0.6110 0.5043 1.2467 0.6914 1.0900 0.8395 0.7010 0.7924 1.8895 1.7659 1.9785 0.7659 2.3123 1.3391 0.9642 3.1097 1.1573 0.8555 3.4099 0.9831 4.4791 1.5400 2.4203 2.5703 3.0427 1.5476 7.8439 2.3180 1.6703 5.1927 9.6892 3.0147 1.5411 1.3483 3.0423 3.2618 12.7843 7.6476 9.0149 7.3050 8.8930 9.5547 5.4472 6.0549 6.2809 6.2522 6.3033 6.3891 6.4972 6.5373 6.5619 7.1608 8.2500 0.1146 1.7546 0.7510 0.4829 4.8102 1.3153 1.1723 0.2724 0.5639 1.9397 3.3084 0.9751 0.1682 11.9987 16.7521 0.1092 2.5219 1.8976 0.9264 18.2494 17.0622 6.4252 0.1639 4.3012 1.4385 0.3147 81.5349 56.4485 1.3223 7.5530 8.6017 8.8636 133.2950 0.8554 1.0429 9.9020 39.6076 5.8392 2.8910 63.5273 1.9191 16.0760 0.3340 17.8425 7.6348 5.3434 26.3157 10.2723 0.4928 13.7392 5.0294 147.1124 78.4382 83.5898 2.7384 0.7290 4.0653 5.5151 1.3215 25.5989 136.0042 64.9864 47.9721 9.8518 17.6005 20.8203 488.2229 63.1739 217.4210 106.3517 465.5594 18.0427 34.4511 24.1252 11.2685 0.1322 7.3249 0.2537 22.9825 37.1555 1.7530 4.4060 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