Gaussian 09 GINC-KIMIK2029 CBGUSER 000247679 EM64L-G09RevD.01 25-Jan-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 216.1545999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,17,14,6,15,13,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:33O1NN2NN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s1s5s15;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18267.inp" -scrdir="/scratch/" chk=000247679.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 000247679 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 17 16 6 13 14 14 15 13 17 32 16 17 7 8 18 9 19 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 31 16 33 1.2008 1.4901 1.3961 1.4363 1.3383 1.3947 1.3973 1.4335 1.0107 1.4616 1.2936 1.5409 1.5425 1.123 1.5333 1.1091 1.1089 1.5331 1.107 1.1097 1.5341 1.1064 1.1095 1.5353 1.1099 1.108 1.5344 1.1091 1.1083 1.1093 1.1089 1.4221 1.0788 1.4704 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 13 14 13 13 17 16 2 2 2 7 7 8 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 2 2 4 2 2 3 3 3 13 1 1 5 4 4 5 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 14 14 15 17 32 32 17 7 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 4 15 15 3 31 31 13 16 16 5 15 15 5 33 33 127.7846 126.9822 105.2133 106.508 115.1599 121.6718 123.1677 124.8288 108.5684 109.0657 107.6427 113.7102 108.9199 108.7642 112.4324 109.4637 110.3026 109.569 109.7735 105.0344 111.3231 110.6842 109.6834 110.1996 109.356 105.4199 112.7455 110.6213 108.4477 110.2477 109.0488 105.4395 114.6387 108.8248 109.9571 108.4542 109.4286 105.0898 114.6449 109.129 109.5919 108.4402 109.4747 105.1219 115.8678 109.1771 108.3521 108.2578 109.2687 105.4157 130.6115 107.0495 122.3388 111.7257 121.6854 126.5883 109.5021 129.1503 121.3475 119.1229 128.8132 112.0639 124.2608 114.0392 121.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 14 14 14 6 6 14 14 6 6 13 13 15 15 14 14 17 17 32 32 13 13 32 32 17 17 16 16 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 2 2 4 4 3 3 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 15 15 13 13 13 13 17 17 17 17 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 7 8 18 7 8 18 4 15 4 15 3 31 3 31 2 31 13 16 2 15 2 15 5 33 5 33 1 15 4 33 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 3 16 3 16 1 5 1 5 -108.4128 127.191 9.3473 69.7151 -54.6811 -172.5248 -1.3733 178.8075 -179.8236 0.3572 -178.8481 1.4096 -0.3813 179.8764 0.2374 179.9644 -0.0017 -179.965 -179.6161 0.1794 0.1352 179.9306 -0.1628 179.9052 -179.9098 0.1582 -179.9766 0.0221 0.064 179.9909 179.113 57.0925 -58.0007 -59.2935 178.6861 63.5929 62.1684 -59.852 -174.9452 -161.0045 76.0677 -39.8392 77.6789 -45.2489 -161.1557 -43.8697 -166.7974 77.2957 74.9369 -49.0299 -164.2047 -163.1024 72.9308 -42.244 -48.2462 -172.213 72.6122 -88.9504 149.4289 34.8208 34.2548 -87.3659 158.026 149.6931 28.0723 -86.5358 -89.6873 148.477 33.8607 34.4853 -87.3503 158.0333 149.7981 27.9624 -86.6539 37.2292 -85.2689 160.4075 159.0522 36.554 -77.7696 -86.8233 150.6785 36.3549 40.7279 163.7105 -81.9684 162.9381 -74.0792 40.2419 -82.8827 40.0999 154.421 -0.2345 179.7321 179.9279 -0.1054 -0.0438 179.9577 179.9968 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8169 LenP2D= 27223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.57D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00425 0.00500 0.00607 0.00655 0.01036 0.01072 0.01247 0.01464 0.01489 0.01614 0.01668 0.01698 0.01762 0.01833 0.01877 0.01959 0.02200 0.03211 0.03271 0.03514 0.04123 0.04257 0.04558 0.04665 0.04761 0.04781 0.05253 0.05534 0.05770 0.05973 0.07212 0.07740 0.08141 0.08400 0.08550 0.08788 0.08824 0.08902 0.08947 0.12369 0.12476 0.12672 0.14126 0.15047 0.15990 0.16041 0.16087 0.17568 0.20901 0.21651 0.21930 0.22499 0.24570 0.24804 0.24994 0.25340 0.25588 0.27050 0.27558 0.27802 0.28619 0.28896 0.29013 0.30057 0.31367 0.32616 0.32629 0.32654 0.32682 0.32695 0.32709 0.32719 0.32744 0.32785 0.32820 0.32943 0.33007 0.33447 0.34234 0.34511 0.35160 0.36192 0.36949 0.38234 0.39741 0.43362 0.45093 0.45886 0.46218 0.55086 0.63073 0.91358 RFO step: Lambda=-6.47018026D-06. 1 2 3 0.00218981 0.00000757 0.00000000 0.00000557 0.00000283 0.00000283 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.37399 2.81647 2.62146 2.67303 2.53155 2.66140 2.61728 2.66450 1.93074 2.77240 2.47601 2.93266 2.93611 2.10094 2.92646 2.09324 2.09442 2.93013 2.09270 2.09112 2.93116 2.09689 2.09181 2.93559 2.09120 2.09720 2.93418 2.09214 2.09575 2.09337 2.09373 2.66851 2.05381 2.77873 2.07440 2.23375 2.21661 1.83267 1.83632 2.01884 2.15490 2.10945 2.13140 1.90981 1.92416 1.85828 2.02040 1.88541 1.85795 2.01561 1.88211 1.89363 1.91534 1.89491 1.85569 1.96890 1.92451 1.87300 1.92804 1.90460 1.86069 1.98473 1.93000 1.86898 1.92613 1.89828 1.84957 2.02782 1.89791 1.88919 1.88549 1.91298 1.84154 2.01774 1.91034 1.88516 1.88305 1.91597 1.84393 2.02795 1.90542 1.88177 1.88543 1.90427 1.85125 2.26478 1.88030 2.13810 1.97093 2.12761 2.18464 1.90455 2.26944 2.10920 2.09799 2.20783 1.97737 2.19147 1.99623 2.09549 -1.86290 2.17916 0.17066 1.25708 -0.98405 -2.99255 -0.01782 3.12821 -3.14155 0.00449 -3.12609 0.01879 -0.00213 -3.14044 -0.00114 3.13704 0.00398 -3.13468 -3.13333 0.00325 0.00662 -3.13998 -0.00145 3.14135 -3.14145 0.00135 3.13928 -0.00081 0.00032 3.14064 -3.13214 1.00212 -1.00100 -0.94557 -3.09449 1.18558 1.13474 -1.01419 -3.01730 -2.85222 1.26617 -0.75388 1.25177 -0.91303 -2.93308 -0.84352 -3.00832 1.25482 1.23654 -0.94181 -2.94927 -2.91539 1.18944 -0.81802 -0.89392 -3.07227 1.20346 -1.50665 2.64585 0.65347 0.65620 -1.47448 2.81632 2.69643 0.56575 -1.42664 -1.51090 2.64219 0.64272 0.66952 -1.46056 2.82315 2.69153 0.56144 -1.43803 0.66092 -1.47576 2.80366 2.79815 0.66146 -1.34230 -1.48683 2.65967 0.65591 0.69016 2.83731 -1.44075 2.83475 -1.30129 0.70383 -1.44718 0.69998 2.70509 -0.00540 3.13357 3.14023 -0.00398 0.00093 3.14091 -3.13743 0.00254 -0.00057 0.00002 0.00024 0.00005 0.00009 0.00003 0.00042 -0.00033 -0.00008 -0.00072 0.00063 -0.00017 -0.00018 0.00006 -0.00022 0.00010 0.00000 -0.00018 0.00001 0.00003 -0.00016 -0.00005 0.00006 -0.00009 0.00007 0.00001 -0.00006 0.00006 0.00000 0.00008 0.00003 -0.00021 0.00003 0.00030 -0.00005 -0.00013 -0.00014 0.00027 0.00034 0.00000 -0.00016 0.00016 0.00009 -0.00013 -0.00002 -0.00003 0.00010 0.00005 0.00002 -0.00003 0.00002 0.00007 0.00003 -0.00003 -0.00006 -0.00011 0.00010 0.00004 -0.00002 0.00006 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00009 0.00000 0.00006 0.00004 0.00003 -0.00005 -0.00006 0.00000 0.00004 0.00005 0.00001 -0.00004 0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00016 -0.00010 -0.00006 -0.00044 0.00032 0.00012 -0.00006 0.00005 0.00000 0.00024 -0.00030 0.00005 -0.00009 0.00016 -0.00007 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00005 0.00004 -0.00012 0.00004 -0.00016 0.00001 0.00021 0.00004 -0.00017 -0.00009 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00007 -0.00005 0.00008 0.00005 0.00007 -0.00003 0.00000 0.00000 0.00008 0.00012 0.00011 -0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00005 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00005 0.00001 0.00007 0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00004 0.00008 0.00001 0.00007 0.00000 -0.00009 -0.00006 0.00000 0.00003 0.00005 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00006 -0.00002 0.00000 0.00002 0.00006 -0.00001 -0.00005 0.00007 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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0.00036 0.00024 0.00096 -0.00124 -0.00024 -0.00248 0.00144 -0.00064 -0.00071 0.00026 -0.00064 0.00032 -0.00004 -0.00083 -0.00006 0.00016 -0.00055 -0.00024 0.00027 -0.00048 0.00023 0.00000 -0.00013 0.00019 -0.00001 0.00021 0.00007 -0.00056 0.00004 0.00058 -0.00016 -0.00049 -0.00047 0.00092 0.00105 0.00025 -0.00084 0.00059 -0.00022 -0.00131 -0.00052 -0.00103 0.00121 0.00096 0.00061 0.00084 -0.00015 0.00061 -0.00003 -0.00041 -0.00101 -0.00084 0.00100 0.00033 -0.00063 0.00071 -0.00054 0.00039 0.00064 -0.00071 0.00009 -0.00013 -0.00038 -0.00033 0.00003 0.00043 -0.00005 0.00047 -0.00059 0.00069 -0.00024 0.00002 -0.00004 0.00009 -0.00064 0.00104 0.00009 -0.00016 -0.00015 0.00007 -0.00109 0.00069 -0.00026 -0.00044 -0.00139 0.00162 -0.00026 -0.00031 0.00054 -0.00023 0.00092 -0.00162 0.00071 -0.00006 0.00120 -0.00114 -0.00006 -0.00025 -0.00015 -0.00298 -0.00317 -0.00307 0.00027 0.00015 0.00269 0.00258 -0.00661 0.00288 -0.00900 0.00049 0.01138 0.00153 -0.00935 -0.00455 -0.00217 -0.00204 -0.00013 0.00000 0.00229 0.00151 0.00031 -0.00048 0.00032 -0.00223 -0.00007 0.00076 0.00132 0.00089 0.00184 0.00045 0.00002 0.00097 0.00271 0.00228 0.00323 -0.00227 -0.00159 -0.00167 -0.00100 -0.00032 -0.00039 -0.00341 -0.00273 -0.00281 -0.00142 -0.00235 -0.00184 -0.00104 -0.00196 -0.00145 -0.00249 -0.00342 -0.00290 0.00000 0.00028 0.00074 0.00022 0.00050 0.00096 -0.00037 -0.00009 0.00036 0.00328 0.00303 0.00390 0.00450 0.00425 0.00512 0.00402 0.00377 0.00464 0.00304 0.00241 0.00373 0.00281 0.00218 0.00350 0.00232 0.00170 0.00302 -0.00327 -0.00253 -0.00386 -0.00314 -0.00240 -0.00373 -0.00387 -0.00313 -0.00446 0.00411 -0.00017 0.00400 -0.00028 -0.00566 -0.00292 -0.00038 0.00236 0.00012 0.00022 0.00059 -0.00010 0.00038 0.00025 0.00097 -0.00128 -0.00025 -0.00253 0.00149 -0.00064 -0.00071 0.00027 -0.00065 0.00032 -0.00004 -0.00085 -0.00007 0.00016 -0.00057 -0.00026 0.00028 -0.00050 0.00023 0.00000 -0.00015 0.00019 -0.00001 0.00021 0.00006 -0.00055 0.00003 0.00055 -0.00016 -0.00048 -0.00046 0.00089 0.00101 0.00027 -0.00082 0.00055 -0.00028 -0.00133 -0.00052 -0.00101 0.00126 0.00095 0.00056 0.00090 -0.00018 0.00061 -0.00005 -0.00043 -0.00101 -0.00084 0.00103 0.00031 -0.00062 0.00069 -0.00053 0.00040 0.00067 -0.00074 0.00010 -0.00016 -0.00037 -0.00030 0.00002 0.00042 -0.00007 0.00047 -0.00058 0.00071 -0.00026 0.00001 -0.00005 0.00010 -0.00062 0.00106 0.00008 -0.00017 -0.00016 0.00007 -0.00108 0.00071 -0.00025 -0.00046 -0.00137 0.00162 -0.00032 -0.00033 0.00056 -0.00025 0.00089 -0.00166 0.00077 -0.00005 0.00124 -0.00119 -0.00005 -0.00030 -0.00015 -0.00297 -0.00322 -0.00307 0.00027 0.00015 0.00269 0.00258 -0.00657 0.00286 -0.00896 0.00046 0.01133 0.00156 -0.00931 -0.00453 -0.00216 -0.00203 -0.00012 0.00001 0.00228 0.00150 0.00029 -0.00049 0.00032 -0.00222 -0.00007 0.00076 0.00140 0.00097 0.00194 0.00055 0.00012 0.00109 0.00278 0.00235 0.00332 -0.00239 -0.00174 -0.00182 -0.00112 -0.00047 -0.00056 -0.00353 -0.00288 -0.00297 -0.00153 -0.00250 -0.00199 -0.00115 -0.00212 -0.00161 -0.00262 -0.00359 -0.00309 0.00006 0.00036 0.00081 0.00032 0.00062 0.00107 -0.00027 0.00003 0.00048 0.00336 0.00313 0.00399 0.00464 0.00440 0.00527 0.00416 0.00392 0.00479 0.00308 0.00246 0.00378 0.00284 0.00222 0.00354 0.00235 0.00174 0.00305 -0.00330 -0.00257 -0.00389 -0.00318 -0.00246 -0.00378 -0.00390 -0.00318 -0.00450 0.00408 -0.00017 0.00397 -0.00028 -0.00562 -0.00290 -0.00037 0.00236 2.37411 2.81669 2.62205 2.67293 2.53193 2.66166 2.61825 2.66322 1.93049 2.76987 2.47751 2.93202 2.93540 2.10122 2.92581 2.09357 2.09438 2.92928 2.09263 2.09129 2.93058 2.09663 2.09209 2.93509 2.09143 2.09720 2.93403 2.09233 2.09574 2.09358 2.09380 2.66796 2.05384 2.77928 2.07424 2.23327 2.21615 1.83356 1.83733 2.01911 2.15408 2.11000 2.13111 1.90847 1.92364 1.85727 2.02166 1.88636 1.85851 2.01651 1.88193 1.89423 1.91530 1.89449 1.85468 1.96807 1.92553 1.87330 1.92742 1.90529 1.86017 1.98513 1.93068 1.86823 1.92623 1.89812 1.84921 2.02752 1.89793 1.88962 1.88541 1.91345 1.84096 2.01845 1.91008 1.88516 1.88300 1.91606 1.84330 2.02901 1.90549 1.88160 1.88527 1.90435 1.85018 2.26548 1.88005 2.13764 1.96955 2.12924 2.18432 1.90422 2.27000 2.10894 2.09888 2.20617 1.97813 2.19142 1.99747 2.09430 -1.86295 2.17885 0.17051 1.25411 -0.98727 -2.99562 -0.01756 3.12836 -3.13885 0.00706 -3.13266 0.02165 -0.01110 -3.13998 0.01019 3.13860 -0.00533 -3.13921 -3.13549 0.00122 0.00651 -3.13997 0.00083 -3.14034 -3.14116 0.00086 3.13960 -0.00303 0.00025 3.14140 -3.13075 1.00309 -0.99906 -0.94502 -3.09437 1.18666 1.13752 -1.01183 -3.01398 -2.85460 1.26443 -0.75570 1.25064 -0.91351 -2.93364 -0.84705 -3.01120 1.25185 1.23502 -0.94431 -2.95126 -2.91654 1.18733 -0.81963 -0.89654 -3.07586 1.20037 -1.50659 2.64621 0.65427 0.65652 -1.47386 2.81739 2.69616 0.56578 -1.42616 -1.50754 2.64532 0.64671 0.67416 -1.45616 2.82842 2.69569 0.56536 -1.43324 0.66400 -1.47330 2.80744 2.80099 0.66368 -1.33876 -1.48448 2.66141 0.65897 0.68686 2.83474 -1.44465 2.83156 -1.30374 0.70005 -1.45108 0.69680 2.70060 -0.00132 3.13340 -3.13898 -0.00426 -0.00469 3.13801 -3.13780 0.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000722 0.000125 0.009334 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034485e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 17 16 6 13 14 14 15 13 17 32 16 17 7 8 18 9 19 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 31 16 33 1.2563 1.4904 1.3872 1.4145 1.3396 1.4084 1.385 1.41 1.0217 1.4671 1.3102 1.5519 1.5537 1.1118 1.5486 1.1077 1.1083 1.5506 1.1074 1.1066 1.5511 1.1096 1.1069 1.5534 1.1066 1.1098 1.5527 1.1071 1.109 1.1078 1.108 1.4121 1.0868 1.4704 1.0977 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 13 14 13 13 17 16 2 2 2 7 7 8 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 2 2 4 2 2 3 3 3 13 1 1 5 4 4 5 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 14 14 15 17 32 32 17 7 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 4 15 15 3 31 31 13 16 16 5 15 15 5 33 33 127.9846 127.0024 105.0043 105.2134 115.6709 123.4666 120.8624 122.12 109.4238 110.2463 106.4713 115.7603 108.0258 106.453 115.4857 107.8368 108.4968 109.7411 108.5705 106.3235 112.8099 110.266 107.3147 110.4684 109.1254 106.6099 113.7168 110.581 107.0844 110.359 108.7636 105.9728 116.1857 108.7424 108.2428 108.0305 109.6055 105.5126 115.608 109.4541 108.0115 107.8907 109.7768 105.6493 116.1929 109.1723 107.8173 108.0271 109.1069 106.0691 129.7622 107.7331 122.5042 112.9259 121.9033 125.1706 109.1225 130.0292 120.848 120.2057 126.4994 113.2948 125.5617 114.3754 120.0629 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 14 14 14 6 6 14 14 6 6 13 13 15 15 14 14 17 17 32 32 13 13 32 32 17 17 16 16 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 2 2 4 4 3 3 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 15 15 13 13 13 13 17 17 17 17 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 7 8 18 7 8 18 4 15 4 15 3 31 3 31 2 31 13 16 2 15 2 15 5 33 5 33 1 15 4 33 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 3 16 3 16 1 5 1 -106.7362 124.8564 9.7782 72.0253 -56.382 -171.4603 -1.0212 179.2331 -179.9973 0.257 -179.1117 1.0766 -0.1222 -179.9339 -0.0652 179.7393 0.2281 -179.6038 -179.5264 0.1864 0.3796 -179.9076 -0.0834 -180.0142 -179.992 0.0772 179.8675 -0.0462 0.0182 179.9453 -179.4587 57.4171 -57.353 -54.1771 -177.3013 67.9285 65.0156 -58.1086 -172.8787 -163.4202 72.5461 -43.194 71.7209 -52.3128 -168.053 -48.3303 -172.364 71.8958 70.8487 -53.9618 -168.9807 -167.0395 68.15 -46.8689 -51.2176 -176.028 68.9531 -86.3245 151.5962 37.4408 37.5977 -84.4815 161.3631 154.4941 32.4149 -81.7405 -86.5685 151.3865 36.825 38.3609 -83.6841 161.7544 154.2134 32.1683 -82.3932 37.8681 -84.555 160.638 160.3221 37.899 -76.9079 -85.189 152.3879 37.581 39.5432 162.5661 -82.5491 162.419 -74.5581 40.3267 -82.9172 40.1057 154.9905 -0.3096 179.5405 -180.0778 -0.2278 0.0534 179.9606 -179.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 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4.213513 3.531974 4.436352 3.346404 3.524191 4.333740 5.493002 4.948288 2.459248 0.000000 6.862371 2.691172 4.116797 4.725152 6.492090 2.174423 1.108322 2.933869 2.172516 3.794683 2.762138 3.780640 3.870661 2.943337 4.575213 5.955845 5.984033 3.078821 1.773549 0.000000 7.203409 2.860192 4.299854 5.089154 6.898120 2.198269 2.842313 1.107411 3.385545 2.198069 2.961493 2.758560 4.180938 3.014947 4.876895 6.312510 6.390449 3.079642 3.857542 2.718557 0.000000 6.564629 2.582986 4.157802 4.155195 5.959381 2.159160 3.535479 1.106576 4.213417 2.180153 4.145793 3.524199 3.501931 3.147477 4.327909 5.592052 5.372601 2.526628 4.314484 3.826046 1.775235 0.000000 8.663280 4.224165 6.405439 5.130473 7.464805 2.850062 2.199459 3.409279 1.109624 2.979225 2.198807 2.749788 5.055278 5.262341 6.307403 7.506187 6.471846 2.685785 2.590202 3.100340 3.927956 4.346480 0.000000 8.886820 4.630746 6.461496 5.912718 8.015003 3.528673 2.151916 4.211509 1.106938 4.144652 2.176190 3.514154 5.575757 5.327393 6.600660 7.846605 7.201000 3.802121 2.398230 2.526551 4.316953 5.265840 1.769909 0.000000 8.857658 4.571537 6.412253 5.900071 8.002697 3.475948 4.338823 2.175201 4.144759 1.106615 3.531661 2.168406 5.544211 5.261778 6.566427 7.821347 7.194565 3.538180 5.275990 4.774649 2.687946 2.342724 4.027479 5.216472 0.000000 8.387897 3.981404 6.166925 4.863008 7.186185 2.648887 3.369757 2.171000 3.076253 1.109791 3.099695 2.191300 4.790083 5.043438 6.043874 7.230784 6.199975 2.290758 4.093965 4.152811 3.079280 2.645256 2.612458 4.136321 1.764413 0.000000 10.260658 5.649769 7.484869 7.322907 9.527917 4.340363 3.487691 4.146656 2.185288 3.535780 1.107115 2.166277 6.848554 6.177669 7.856561 9.240133 8.713946 4.730399 4.283036 3.602208 4.006988 5.218533 2.692596 2.348535 4.323536 3.911599 0.000000 8.929629 4.424675 5.989774 6.500489 8.506716 3.360393 2.657704 3.057237 2.167866 3.082934 1.109021 2.192280 5.749894 4.670688 6.563547 8.006305 7.872118 4.108522 3.654997 2.369081 2.574129 4.114415 3.078520 2.642172 3.886378 3.779594 1.765795 0.000000 9.989697 5.403177 7.144019 7.228667 9.372752 4.167688 4.222782 3.085816 3.530084 2.184178 2.168548 1.107763 6.657030 5.827172 7.597939 9.006394 8.618720 4.592364 5.285644 4.327716 2.883847 3.848598 3.814458 4.326017 2.360302 3.060842 2.574230 2.381899 0.000000 10.305246 5.643511 7.719245 6.962930 9.297896 4.194092 4.147708 3.529508 3.059240 2.166577 2.182815 1.107955 6.713959 6.432361 7.880781 9.197325 8.350200 4.219095 5.020607 4.643396 3.820454 4.330173 2.842253 3.823012 2.590797 2.363742 2.368850 3.067952 1.770355 0.000000 5.280738 2.192470 2.157111 4.591468 5.651766 2.898328 3.306685 3.067569 4.598194 4.554133 4.750602 5.126086 3.260742 1.086828 3.241018 4.655504 5.589869 3.921818 3.813325 2.708219 2.561837 3.235487 5.322624 5.197875 5.113089 5.141399 5.741239 4.088836 5.320755 6.175472 0.000000 5.185961 2.843768 4.424237 1.021703 3.323243 3.022995 3.891067 4.165626 4.830556 4.825876 5.935869 5.950170 2.126686 4.137519 3.391740 3.932672 2.123663 2.266602 3.545513 4.709062 5.051528 4.088990 4.488943 5.484692 5.479169 4.236131 6.864047 6.262770 6.839433 6.352180 5.032929 0.000000 4.449958 4.603430 5.236080 2.114394 2.088727 5.256553 6.069567 6.354213 7.126713 7.128832 8.291031 8.324188 3.334785 5.538843 3.852474 3.431924 1.097725 4.634733 5.527250 6.744431 7.165696 6.058203 6.800946 7.660576 7.664817 6.540024 9.216301 8.544512 9.179724 8.723301 6.593606 2.390309 0.000000 1.2210515 0.2282766 0.2160730 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8157 LenP2D= 27159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.57D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -759.699045765337 -758.849061119039 0.849984646297 -759.689582441616 -0.840521322577 -760.068433475931 -0.378851034314 -760.074767909714 -0.006334433784 -760.086525115314 -0.011757205599 -760.087903353279 -0.001378237966 -760.088323071023 -0.000419717744 -760.088425952541 -0.000102881517 -760.088436874886 -0.000010922345 -760.088440548049 -0.000003673163 -760.088501884570 -0.000061336521 -760.088502125415 -0.000000240845 -760.088502159038 -0.000000033624 -760.088502282132 -0.000000123094 -760.088502300366 -0.000000018233 -760.088502301183 -0.000000000817 -760.088502301306 -0.000000000123 -760.088502301341 -0.000000000035 -760.088502301315 0.000000000026 -760.088502301 20 7.567937023452e+02 -4.161505713350e+03 1.448322341332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61966239e+00 1.96825783e+00 -3.15036746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062993850 -0.052628760 0.008789841 -0.011568291 -0.001449727 -0.000089795 0.003671914 -0.008877168 0.001581833 -0.009824749 -0.015181449 0.002826138 -0.011063826 0.004987764 -0.001036565 -0.010368887 -0.007055389 -0.000222828 -0.003330834 0.004260355 -0.008279459 -0.003340363 0.001848170 0.007096015 0.003091117 -0.001653861 -0.010543224 0.003929094 0.004657461 0.010008399 0.009416997 -0.004502873 -0.003262891 0.012891086 0.001279741 0.005731380 -0.003365669 -0.003043421 0.000480322 -0.004265801 0.019786761 -0.003659285 0.004497918 0.006651710 -0.001247705 0.060096881 0.046102087 -0.007618436 0.021911182 0.004099306 -0.000509863 0.000082143 -0.007835006 0.001412448 -0.001461697 0.001662231 0.002149792 0.000562077 0.001041516 0.002577100 -0.000509421 -0.000110851 -0.001256698 -0.001215659 0.001666026 -0.003769402 -0.000254937 0.001910417 -0.000051260 -0.001210639 -0.000483759 0.001364747 0.000627573 0.000299343 -0.001902361 -0.002320648 0.000085715 -0.000061781 -0.000100314 -0.000111885 0.001752361 -0.001369980 0.000010012 -0.001683339 -0.000139452 0.000153302 -0.000343387 -0.000245309 -0.000057225 -0.000022875 0.003196633 -0.004355848 0.001012916 0.004582969 0.009345075 -0.001673781 0.000392744 -0.002499770 0.000451644 0.062993850 0.012515308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.097107026930 -760.097404525012 -0.000297498082 -760.097268020019 0.000136504993 -760.097425178204 -0.000157158185 -760.097432211293 -0.000007033089 -760.097431259425 0.000000951868 -760.097430758397 0.000000501028 -760.097431635811 -0.000000877413 -760.097431774443 -0.000000138632 -760.097431824536 -0.000000050092 -760.097431828562 -0.000000004027 -760.097431828630 -0.000000000068 -760.097431828664 -0.000000000034 -760.097431828681 -0.000000000017 -760.097431829 14 7.564894018330e+02 -4.149557288932e+03 1.442469055156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721592 -14.086192 -14.084617 -14.004160 -13.998089 -10.003831 -9.996405 -9.990760 -9.985806 -9.969728 -9.938364 -9.927071 -9.926946 -9.919934 -9.919428 -9.912806 -9.912627 -0.974395 -0.932545 -0.918391 -0.844975 -0.822502 -0.770722 -0.724769 -0.715810 -0.705860 -0.628156 -0.615674 -0.613454 -0.606361 -0.583565 -0.552001 -0.516221 -0.513398 -0.502738 -0.483235 -0.452010 -0.444165 -0.441660 -0.427459 -0.418665 -0.415791 -0.404841 -0.394913 -0.384130 -0.370802 -0.365929 -0.356806 -0.339966 -0.337060 -0.329940 -0.322678 -0.319724 -0.299415 -0.294355 -0.291541 -0.264863 -0.251071 -0.227880 -0.220143 -0.201752 -0.184660 -0.069435 -0.040819 -0.022384 0.001864 0.044269 0.058165 0.060401 0.065632 0.073955 0.084952 0.091331 0.093968 0.099399 0.111621 0.115525 0.119671 0.127759 0.130380 0.134374 0.139365 0.146625 0.152600 0.159628 0.176123 0.180445 0.187684 0.194168 0.196559 0.200501 0.213899 0.222285 0.225968 0.234727 0.240594 0.242299 0.255282 0.262728 0.265681 0.271622 0.274525 0.283368 0.289180 0.294821 0.298755 0.306343 0.308249 0.325438 0.326362 0.334172 0.342549 0.352717 0.364760 0.368986 0.373521 0.387012 0.390300 0.404018 0.406539 0.412781 0.431753 0.438188 0.450962 0.457885 0.468125 0.475068 0.490469 0.504703 0.512114 0.528791 0.532703 0.536007 0.545658 0.561176 0.581347 0.618611 0.629192 0.631478 0.649368 0.651288 0.689749 0.697991 0.724726 0.762012 0.766810 0.783988 0.795412 0.818652 0.822165 0.832400 0.858295 0.867425 0.892608 0.896377 0.910840 0.931475 0.951969 0.961012 0.972858 0.983767 1.002924 1.031998 1.052563 1.076053 1.082298 1.096704 1.098887 1.115825 1.139682 1.155891 1.162860 1.165630 1.208757 1.222702 1.235723 1.269663 1.343135 1.344596 1.361208 1.413086 1.473839 1.486012 1.548410 1.730114 22.340741 22.420547 22.452892 22.488665 22.522788 22.553798 22.560523 22.625573 22.640244 22.650966 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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 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 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|32 H 1S|2S|33 H 1S|2S 1.13255 0.85913 0.97959 0.85797 1.14996 1.21952 0.99457 0.29193 0.35963 0.35633 1.15923 0.83094 0.82956 0.71241 0.96903 0.98435 1.12638 0.08026 0.07377 0.40994 1.15988 0.83018 0.89589 0.78089 0.95791 1.06864 0.86173 -0.01237 0.21809 0.27272 1.15911 0.83117 0.82818 0.70787 0.99192 0.97989 1.16029 0.13258 0.12102 0.45044 1.15982 0.83029 0.89353 0.73061 1.11414 0.94282 0.85422 0.21566 -0.02350 0.28663 1.17442 0.81404 0.73553 0.59504 0.76128 0.90022 0.90800 0.01145 0.11406 0.05342 1.17431 0.81418 0.72624 0.62159 0.88103 0.91067 0.86382 0.09017 0.19210 0.14362 1.17429 0.81419 0.72401 0.64432 0.88668 0.90766 0.86720 0.08091 0.15387 0.12748 1.17429 0.81424 0.72247 0.63553 0.84672 0.90075 0.90814 0.06005 0.15821 0.14501 1.17430 0.81423 0.72267 0.63568 0.85358 0.88291 0.91542 0.06221 0.16336 0.19032 1.17431 0.81426 0.72387 0.63369 0.89980 0.89076 0.86072 0.12438 0.17396 0.09468 1.17432 0.81426 0.72537 0.61283 0.87476 0.90532 0.86830 0.15283 0.17705 0.10524 1.17423 0.81416 0.76230 0.19563 0.87895 0.85597 0.87339 -0.03270 -0.02800 0.19620 1.17437 0.81421 0.77683 0.42457 0.91068 0.82711 0.84259 0.12856 0.11635 0.22441 1.17427 0.81403 0.75392 0.42997 0.91673 0.83492 0.86900 -0.03728 0.12547 0.24693 1.17452 0.81403 0.78865 0.28015 0.89856 0.83958 0.75462 0.15822 0.08012 0.17949 1.17446 0.81427 0.78133 0.42101 0.80923 0.96725 0.78349 0.15803 0.12544 0.20215 0.51759 0.31393 0.51410 0.26665 0.51307 0.26830 0.51300 0.28233 0.51267 0.26594 0.51308 0.29484 0.51395 0.27857 0.51397 0.26800 0.51527 0.29446 0.51481 0.27589 0.51503 0.28890 0.51502 0.27379 0.51503 0.27778 0.51279 0.21345 0.49019 0.19799 0.51200 0.25136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201173 -0.175869 -0.033557 -0.362468 -0.004211 -0.067455 -0.417734 -0.380609 -0.365423 -0.414692 -0.390430 -0.410273 0.309885 -0.239679 -0.127950 0.032059 -0.236651 0.168479 0.219243 0.218634 0.204670 0.221392 0.192080 0.207477 0.218031 0.190270 0.209300 0.196069 0.211189 0.207186 0.273754 0.311816 0.236638 0.00000 4.83459834e+00 2.07966058e+00 -3.05139754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.2883 5.2860 -0.7756 13.3995 -140.4044 -97.5624 -99.4035 -13.0673 1.9599 -0.5687 -27.9476 14.8944 13.0533 -13.0673 1.9599 -0.5687 219.4120 35.3766 1.0259 4.5196 28.6509 -3.0859 -9.5299 -1.6266 -7.0672 -2.9104 -6571.7413 -743.7356 -521.8098 -79.3034 -28.8471 -95.4249 10.7571 -27.7196 33.4094 -1122.0153 -984.8415 -231.5053 22.1033 12.1942 1.3077 0 -760.0974318 4.862E-9 2.832E-4 -20.7783765,11.0735906,9.704786,-9.7152036,1.4571264,-0.4228072 C01 [X(C12H16N4O1)] 4.8345983 2.0796606 -0.3051398 @ 0.000593308 0.000154199 -0.000095250 -0.000347692 -0.000174858 0.000171890 0.000016192 0.000460274 0.000430454 -0.000594931 0.000623371 -0.000042858 -0.000270230 -0.001114594 0.000173774 0.000675588 0.000207048 0.000031600 0.000046268 0.000030715 0.000308784 -0.000099302 0.000050617 -0.000139994 -0.000097082 -0.000109832 0.000258655 -0.000081439 -0.000124082 -0.000230365 -0.000152618 0.000190512 0.000037348 -0.000400202 -0.000075198 -0.000103423 -0.000022315 -0.000182001 0.000053093 0.000606059 -0.000481187 -0.000418387 0.000230588 -0.000171155 -0.000337523 -0.001025037 0.000761574 -0.000092829 0.000886878 0.000422165 -0.000135894 -0.000178922 0.000037928 -0.000001471 -0.000062031 -0.000043398 -0.000105084 -0.000006478 0.000014189 -0.000125492 0.000049531 -0.000003275 0.000089753 -0.000027976 -0.000123449 0.000052253 0.000051695 -0.000037096 -0.000036806 -0.000009658 0.000022061 -0.000059350 -0.000014703 0.000064324 0.000077994 0.000006464 0.000030451 0.000082399 0.000049036 -0.000031169 -0.000029044 0.000082694 -0.000027109 -0.000027974 0.000099813 -0.000019310 0.000057134 0.000088137 -0.000029201 0.000102060 -0.000048694 -0.000090422 0.000001814 0.000056934 -0.000173997 0.000039863 -0.000099875 -0.000058095 0.000012878 216.1545999999999 AuxInfo=1/0/N:11,12,9,10,7,8,17,14,6,15,13,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:33O1NN2NN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s1s5s15;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247679 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1545999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,17,14,6,15,13,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:33O1NN2NN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s1s5s15;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18702.inp" -scrdir="/scratch/" chk=000247679-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 000247679 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001130 0.000291 0.076644 0.029822 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.960462e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.5014475108 202 472 202 62 62 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:11,12,9,10,7,8,17,14,6,15,13,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:33O1NN2NN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s1s5s15;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697469 0.000000 3.124258 2.296030 0.000000 4.166220 2.510052 3.618829 0.000000 2.363273 4.150181 3.824336 2.419444 0.000000 6.149488 1.490413 3.728763 3.192305 5.307951 0.000000 6.885148 2.483565 4.392132 4.102575 6.135913 1.551899 0.000000 6.984684 2.497620 4.356826 4.340642 6.341719 1.553723 2.630270 0.000000 8.401045 3.901884 5.904552 5.283034 7.488606 2.621989 1.548618 3.161469 0.000000 8.389942 3.867995 5.882649 5.276255 7.484267 2.585772 3.278446 1.550559 3.058350 0.000000 9.233746 4.588138 6.456105 6.341151 8.524832 3.277336 2.595463 3.059508 1.551101 2.636933 0.000000 9.484777 4.812089 6.771891 6.425927 8.670544 3.434400 3.439121 2.635010 2.626532 1.553450 1.552701 0.000000 3.686752 1.387219 2.297939 1.385005 2.777992 2.586624 3.527074 3.667059 4.925132 4.909266 5.812296 5.990134 0.000000 4.367422 1.414504 1.339640 3.588209 4.569672 2.599957 3.250361 3.141434 4.701161 4.667892 5.140303 5.461610 2.222883 0.000000 2.436789 2.260917 1.408354 2.452394 2.453732 3.718436 4.525631 4.608335 6.026110 6.011204 6.816008 7.058080 1.412115 2.183640 0.000000 1.256261 3.657391 2.609516 2.911885 1.467093 5.050035 5.842327 5.972301 7.321346 7.311459 8.210871 8.429320 2.507130 3.629086 1.470441 0.000000 3.554729 3.711406 4.144673 1.409995 1.310249 4.580455 5.432464 5.679822 6.642404 6.639753 7.740771 7.828864 2.366068 4.518078 2.755795 2.431711 0.000000 6.349499 2.096903 4.374519 2.751599 5.100309 1.111772 2.170769 2.151415 2.896330 2.693123 3.746901 3.707873 2.665901 3.442990 4.013954 5.154342 4.152095 0.000000 6.545895 2.681087 4.423824 3.736235 5.662643 2.165293 1.107697 3.550267 2.187244 4.213514 3.531974 4.436352 3.346404 3.524191 4.333740 5.493002 4.948288 2.459248 0.000000 6.862370 2.691172 4.116797 4.725151 6.492090 2.174424 1.108322 2.933869 2.172516 3.794684 2.762139 3.780640 3.870661 2.943337 4.575213 5.955845 5.984033 3.078821 1.773549 0.000000 7.203408 2.860191 4.299854 5.089153 6.898120 2.198268 2.842313 1.107411 3.385545 2.198069 2.961493 2.758561 4.180938 3.014946 4.876895 6.312510 6.390449 3.079642 3.857542 2.718557 0.000000 6.564629 2.582986 4.157802 4.155195 5.959382 2.159160 3.535479 1.106576 4.213417 2.180153 4.145793 3.524200 3.501931 3.147477 4.327909 5.592052 5.372601 2.526628 4.314484 3.826046 1.775235 0.000000 8.663279 4.224164 6.405438 5.130472 7.464804 2.850062 2.199458 3.409278 1.109624 2.979226 2.198807 2.749788 5.055277 5.262341 6.307402 7.506187 6.471846 2.685784 2.590202 3.100340 3.927955 4.346480 0.000000 8.886819 4.630746 6.461496 5.912717 8.015003 3.528673 2.151916 4.211509 1.106938 4.144652 2.176190 3.514153 5.575756 5.327393 6.600660 7.846605 7.201000 3.802121 2.398230 2.526552 4.316953 5.265840 1.769908 0.000000 8.857658 4.571538 6.412253 5.900071 8.002697 3.475948 4.338824 2.175201 4.144759 1.106616 3.531662 2.168407 5.544211 5.261778 6.566427 7.821347 7.194566 3.538181 5.275991 4.774650 2.687946 2.342724 4.027480 5.216472 0.000000 8.387897 3.981404 6.166925 4.863008 7.186185 2.648887 3.369757 2.171000 3.076253 1.109791 3.099694 2.191300 4.790083 5.043438 6.043874 7.230784 6.199975 2.290758 4.093965 4.152811 3.079280 2.645256 2.612458 4.136320 1.764413 0.000000 10.260657 5.649769 7.484869 7.322906 9.527917 4.340363 3.487690 4.146655 2.185288 3.535780 1.107114 2.166276 6.848553 6.177668 7.856560 9.240132 8.713946 4.730398 4.283036 3.602208 4.006988 5.218532 2.692596 2.348535 4.323536 3.911598 0.000000 8.929629 4.424676 5.989774 6.500489 8.506716 3.360392 2.657705 3.057236 2.167866 3.082934 1.109021 2.192280 5.749894 4.670689 6.563547 8.006305 7.872118 4.108522 3.654997 2.369081 2.574129 4.114415 3.078519 2.642172 3.886378 3.779594 1.765794 0.000000 9.989697 5.403178 7.144019 7.228667 9.372752 4.167687 4.222783 3.085816 3.530084 2.184178 2.168549 1.107764 6.657030 5.827172 7.597939 9.006394 8.618721 4.592365 5.285645 4.327716 2.883848 3.848598 3.814459 4.326017 2.360302 3.060842 2.574230 2.381899 0.000000 10.305246 5.643511 7.719246 6.962929 9.297896 4.194092 4.147708 3.529509 3.059240 2.166577 2.182815 1.107956 6.713959 6.432361 7.880781 9.197325 8.350201 4.219095 5.020607 4.643396 3.820454 4.330173 2.842254 3.823012 2.590798 2.363743 2.368850 3.067952 1.770356 0.000000 5.280738 2.192470 2.157112 4.591467 5.651766 2.898328 3.306685 3.067569 4.598194 4.554133 4.750601 5.126086 3.260742 1.086828 3.241018 4.655504 5.589869 3.921818 3.813325 2.708218 2.561837 3.235487 5.322623 5.197874 5.113089 5.141399 5.741238 4.088836 5.320755 6.175472 0.000000 5.185960 2.843768 4.424237 1.021702 3.323242 3.022995 3.891066 4.165626 4.830555 4.825876 5.935868 5.950170 2.126685 4.137518 3.391740 3.932671 2.123664 2.266601 3.545513 4.709061 5.051527 4.088990 4.488943 5.484692 5.479169 4.236132 6.864046 6.262770 6.839433 6.352181 5.032929 0.000000 4.449958 4.603430 5.236080 2.114395 2.088727 5.256553 6.069567 6.354213 7.126712 7.128832 8.291030 8.324188 3.334785 5.538843 3.852474 3.431924 1.097725 4.634733 5.527250 6.744431 7.165695 6.058203 6.800945 7.660576 7.664817 6.540025 9.216301 8.544512 9.179724 8.723301 6.593606 2.390309 0.000000 C12H16N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:11,12,9,10,7,8,17,14,6,15,13,16,4,5,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,14.2,15.2,17.1/rA:33O1NN2NN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s1s5s15;s4s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s4;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2210517 0.2282766 0.2160730 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= 9045 NPrTT= 46158 LenC2= 8157 LenP2D= 27159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.57D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -759.710063277694 -758.672027148293 1.038036129401 -759.640226295147 -0.968199146854 -760.070027168596 -0.429800873449 -760.085030903488 -0.015003734892 -760.094547011012 -0.009516107524 -760.096581623966 -0.002034612955 -760.097278669649 -0.000697045683 -760.097334822166 -0.000056152516 -760.097347252090 -0.000012429924 -760.097349767151 -0.000002515062 -760.097549563480 -0.000199796329 -760.097549837142 -0.000000273661 -760.097549760892 0.000000076250 -760.097549996370 -0.000000235478 -760.097550035101 -0.000000038732 -760.097550036622 -0.000000001520 -760.097550036945 -0.000000000323 -760.097550036949 -0.000000000004 -760.097550036970 -0.000000000021 -760.097550037 20 7.564889007387e+02 -4.149556808494e+03 1.442468910207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389139. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 4.16D+02 1.42D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 2.74D+02 3.65D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 9.30D-01 9.30D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 5.11D-04 2.31D-03. 61 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 6.82D-08 3.03D-05. 11 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 4.66D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.01D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.533 -2.027 148.797 0.814 -0.608 103.320 390.566 -37.912 312.635 2.111 -2.606 160.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2226.900S 2018-01-25T20:30:00.000+01:00 -18.72160 -14.08618 -14.08461 -14.00416 -13.99809 -10.00384 -9.99640 -9.99076 -9.98582 -9.96972 -9.93838 -9.92708 -9.92696 -9.91995 -9.91944 -9.91281 -9.91263 -0.97439 -0.93255 -0.91839 -0.84498 -0.82250 -0.77074 -0.72477 -0.71581 -0.70586 -0.62816 -0.61568 -0.61345 -0.60636 -0.58356 -0.55200 -0.51622 -0.51340 -0.50274 -0.48324 -0.45203 -0.44417 -0.44166 -0.42746 -0.41866 -0.41579 -0.40484 -0.39491 -0.38413 -0.37080 -0.36593 -0.35681 -0.33996 -0.33706 -0.32994 -0.32268 -0.31972 -0.29942 -0.29436 -0.29154 -0.26486 -0.25107 -0.22788 -0.22015 -0.20176 -0.18466 -0.06944 -0.04082 -0.02239 0.00187 0.04424 0.05818 0.06041 0.06564 0.07395 0.08494 0.09133 0.09396 0.09940 0.11162 0.11553 0.11967 0.12776 0.13037 0.13437 0.13936 0.14663 0.15261 0.15964 0.17613 0.18044 0.18768 0.19416 0.19655 0.20048 0.21389 0.22228 0.22596 0.23468 0.24050 0.24226 0.25528 0.26271 0.26566 0.27160 0.27454 0.28335 0.28919 0.29479 0.29873 0.30631 0.30825 0.32544 0.32634 0.33416 0.34254 0.35271 0.36475 0.36900 0.37346 0.38706 0.39029 0.40398 0.40649 0.41276 0.43175 0.43821 0.45094 0.45789 0.46814 0.47507 0.49047 0.50470 0.51211 0.52878 0.53269 0.53600 0.54565 0.56118 0.58134 0.61861 0.62907 0.63150 0.64932 0.65126 0.68970 0.69799 0.72470 0.76200 0.76680 0.78400 0.79541 0.81863 0.82215 0.83238 0.85830 0.86739 0.89261 0.89639 0.91081 0.93145 0.95195 0.96101 0.97284 0.98375 1.00291 1.03194 1.05258 1.07605 1.08230 1.09670 1.09886 1.11582 1.13968 1.15589 1.16274 1.16560 1.20873 1.22269 1.23571 1.26967 1.34314 1.34458 1.36119 1.41305 1.47384 1.48599 1.54839 1.73013 22.34073 22.42055 22.45288 22.48868 22.52278 22.55379 22.56052 22.62556 22.64023 22.65096 22.67692 22.67950 31.42266 31.48819 31.50191 31.55004 41.58026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.201168 -0.175922 -0.033575 -0.362374 -0.004133 -0.067941 -0.417379 -0.380632 -0.365616 -0.414570 -0.390322 -0.410429 0.309766 -0.239632 -0.127763 0.031945 -0.236776 0.168628 0.219202 0.218588 0.204653 0.221453 0.192171 0.207499 0.218030 0.190309 0.209295 0.196043 0.211204 0.207232 0.273753 0.311802 0.236658 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 O N N N N C C C C C C C C C C C C -0.201168 -0.175922 -0.033575 -0.050572 -0.004133 0.100687 0.020411 0.045473 0.034055 -0.006230 0.015016 0.008006 0.309766 0.034121 -0.127763 0.031945 -0.000118 0.00000 -4.82782012e+00 2.11653997e+00 -5.05820603e-02 2.15532701e+02 -2.02728425e+00 1.48796596e+02 8.14391222e-01 -6.07849642e-01 1.03320254e+02 -17.8188 -5.3366 0.0007 0.0007 0.0008 3.0663 19.4650 52.1041 55.4012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6875 51.9807 55.0119 112.5871 119.3631 146.2093 175.4776 201.4628 246.0982 264.3700 280.6838 321.3619 351.3463 378.8812 400.0674 449.7789 484.8507 487.5827 510.0541 534.9387 568.7200 592.9332 640.8481 659.7557 674.1138 717.4648 744.3765 764.9550 770.8918 789.5211 829.0518 842.0496 860.1002 869.2140 884.6526 920.9235 933.4833 947.0930 1008.7048 1017.1853 1020.0203 1034.0017 1071.0816 1075.9331 1123.6400 1140.9243 1149.3018 1175.8847 1180.5877 1203.6767 1208.5896 1249.2159 1262.8743 1277.2629 1284.2051 1312.2293 1320.7810 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