Gaussian 09 GINC-KIMIK2064 CBGUSER 000290270 EM64L-G09RevD.01 12-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 204.0959999999999 0 1 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,7,6,3,2,5,4,1/CRV:8.3,13.1/rA:31OOOOO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s3s8;s1s4s9;s1s10;s5s6s7;s4;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s14;s14;s14;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17122.inp" -scrdir="/scratch/" chk=000290270.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 14 14 14 15 15 15 11 12 9 23 10 24 11 14 13 8 13 22 13 15 28 9 10 16 11 17 12 18 19 20 21 25 26 27 29 30 31 1.4425 1.435 1.4353 0.987 1.4268 1.0076 1.4198 1.4478 1.2286 1.4973 1.4201 1.0302 1.4098 1.481 1.0166 1.5462 1.5577 1.1258 1.5449 1.1169 1.5455 1.1119 1.1044 1.1074 1.1066 1.0927 1.0964 1.096 1.1097 1.1017 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 10 11 8 8 13 13 13 15 6 6 6 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 1 1 1 4 4 9 1 1 1 10 10 20 5 5 6 4 4 4 25 25 26 7 7 7 29 29 30 1 2 3 4 6 6 6 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 14 14 14 15 15 15 15 15 15 12 23 24 14 13 22 22 15 28 28 9 10 16 10 16 16 8 11 17 11 17 17 8 12 18 12 18 18 4 9 19 9 19 19 10 20 21 20 21 21 6 7 7 25 26 27 26 27 27 29 30 31 30 31 31 113.0225 109.5136 111.0972 114.5285 119.8112 111.5861 116.4915 117.7293 120.138 114.8494 106.0429 110.8764 110.5638 111.4371 109.5804 108.3409 104.5511 110.1632 109.069 111.0541 112.5572 109.3389 109.4105 100.558 109.7928 113.8952 110.598 112.0998 104.943 107.8407 110.8528 104.1354 112.3674 115.9238 113.2528 109.8792 102.3213 110.36 111.3879 109.3421 123.4752 121.3652 115.1542 110.0855 102.2927 109.8489 111.5196 111.6861 111.0187 110.3333 112.6274 108.9179 107.6838 107.8126 109.3474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 23 23 23 24 24 24 14 14 14 11 11 11 13 13 13 22 22 22 8 8 22 22 15 15 28 28 13 13 13 28 28 28 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 2 2 2 8 8 8 17 17 17 3 3 3 8 8 8 18 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 9 9 9 10 10 10 11 11 11 14 14 14 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 15 15 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 4 9 19 10 20 21 8 11 17 8 12 18 1 9 19 25 26 27 9 10 16 9 10 16 5 7 5 7 5 6 5 6 29 30 31 29 30 31 2 11 17 2 11 17 2 11 17 3 12 18 3 12 18 3 12 18 1 4 19 1 4 19 1 4 19 1 20 21 1 20 21 1 20 21 -176.6757 -66.1011 61.7818 57.2947 -66.6258 177.3037 175.6235 56.237 -63.7755 60.8876 -178.9437 -60.6621 -64.8946 -178.1111 55.6511 -65.9274 175.4253 57.4601 -168.7319 70.1582 -50.0258 -27.5114 -148.6212 91.1948 -21.7246 159.116 -161.1284 19.7121 -13.4896 165.6893 -162.1557 17.0232 27.6761 -92.6836 145.8315 177.9659 57.6062 -63.8787 71.8278 -169.3879 -46.422 -167.4246 -48.6403 74.3257 -47.5259 71.2584 -165.7756 -91.3674 157.0035 29.6952 150.76 39.131 -88.1773 30.1315 -81.4975 151.1942 176.653 -72.2225 51.7467 61.3031 172.4276 -63.6032 -63.4978 47.6267 171.5959 -159.5425 -35.8852 85.7662 -42.6495 81.0078 -157.3408 83.8774 -152.4653 -30.8139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 170 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6779 LenP2D= 22421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.87D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00366 0.00551 0.00611 0.00850 0.00894 0.01066 0.01084 0.01258 0.01314 0.01439 0.01494 0.02665 0.03181 0.04183 0.04655 0.04758 0.05054 0.05331 0.05592 0.05725 0.06053 0.06134 0.06251 0.06612 0.07074 0.07107 0.07562 0.08391 0.09107 0.10074 0.10573 0.11097 0.11927 0.12067 0.13502 0.15226 0.15380 0.15505 0.15808 0.15993 0.15999 0.16016 0.16026 0.16192 0.16488 0.17091 0.18788 0.19156 0.20217 0.21557 0.22016 0.25006 0.25228 0.25985 0.26804 0.27181 0.27666 0.28618 0.31337 0.31531 0.31924 0.32426 0.32664 0.32854 0.32996 0.33078 0.33302 0.33477 0.34087 0.34148 0.34273 0.34483 0.36826 0.38356 0.38837 0.39447 0.41617 0.42759 0.43188 0.44384 0.44827 0.46652 0.48175 0.50224 0.79078 1.10140 RFO step: Lambda=-8.81433232D-08. 1 2 0.00093589 0.00000084 0.00000090 0.00000063 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 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 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 2.77178 2.79256 2.77909 1.87483 2.73767 1.92604 2.70755 2.78343 2.42567 2.80195 2.61901 1.93988 2.62609 2.77070 1.92752 2.91297 2.95250 2.10290 2.89854 2.09884 2.92439 2.10330 2.11495 2.09882 2.07760 2.09601 2.07902 2.08473 2.08105 2.09058 2.08981 1.91087 1.86707 1.86348 1.98644 2.20696 1.95082 2.07112 2.12386 2.08858 2.07038 1.83515 2.02822 1.91805 1.90820 1.90526 1.86693 1.87498 1.95595 1.92362 1.93480 1.91380 1.86104 1.97815 1.80873 1.95815 1.91280 1.88423 1.92079 1.91331 1.89475 1.90756 1.85281 1.94044 1.95375 1.97526 1.92943 1.84716 1.89114 1.91583 1.90398 2.16288 2.10963 2.01047 1.93173 1.84594 1.92464 1.91834 1.91576 1.92655 1.87461 1.94570 1.94279 1.89860 1.89821 1.90276 -3.12784 -1.11101 1.02451 1.06347 -1.06152 -3.12089 3.02751 0.89822 -1.17137 0.92084 2.99287 -1.21886 -1.15599 3.08385 0.95508 -1.02306 -3.10003 1.10017 2.99476 0.88237 -1.24005 -0.50311 -2.61549 1.54527 -0.22622 2.93696 -2.98973 0.17346 -0.03306 3.08766 3.13820 -0.02427 0.02858 -2.04970 2.10471 3.14081 1.06253 -1.06625 0.97100 3.11340 -1.11958 -3.12286 -0.98045 1.06975 -1.08605 1.05635 3.10655 -1.32115 2.95108 0.85899 2.88908 0.87812 -1.21397 0.82815 -1.18282 3.00828 -3.08921 -1.03349 1.08677 1.09924 -3.12823 -1.00798 -0.98296 1.07276 -3.09017 -3.05553 -0.90920 1.16843 -0.93897 1.20736 -2.99820 1.13061 -3.00625 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0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00013 0.00010 -0.00004 0.00000 0.00019 -0.00009 -0.00005 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00006 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00008 -0.00028 -0.00004 -0.00005 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 -0.00005 0.00010 -0.00003 0.00003 -0.00005 -0.00001 -0.00006 0.00013 0.00000 -0.00004 -0.00001 -0.00002 -0.00008 -0.00009 -0.00011 0.00005 0.00013 0.00010 0.00003 -0.00010 -0.00006 0.00005 0.00000 0.00009 -0.00008 0.00001 -0.00002 -0.00002 0.00008 0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00007 0.00003 -0.00007 -0.00010 0.00008 -0.00001 -0.00026 -0.00024 -0.00023 0.00016 0.00023 0.00020 -0.00063 -0.00062 -0.00068 -0.00029 -0.00033 -0.00031 -0.00023 -0.00015 -0.00029 -0.00044 -0.00046 -0.00041 -0.00005 -0.00012 -0.00015 -0.00051 -0.00058 -0.00061 0.00067 0.00069 0.00117 0.00118 0.00058 0.00056 0.00087 0.00086 0.00100 0.00106 0.00110 0.00071 0.00077 0.00081 -0.00021 -0.00011 -0.00017 -0.00009 0.00000 -0.00006 -0.00012 -0.00002 -0.00008 -0.00015 -0.00003 -0.00025 -0.00018 -0.00005 -0.00028 -0.00013 0.00000 -0.00023 0.00013 0.00014 0.00022 0.00014 0.00015 0.00024 0.00019 0.00020 0.00028 0.00012 0.00006 0.00014 0.00000 -0.00006 0.00002 0.00024 0.00019 0.00026 0.00014 0.00000 -0.00006 -0.00001 -0.00009 0.00004 -0.00009 0.00000 -0.00011 -0.00001 0.00004 0.00000 0.00012 0.00002 0.00000 0.00021 -0.00017 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00024 -0.00013 0.00008 0.00006 0.00000 0.00009 0.00003 0.00002 -0.00007 0.00008 -0.00007 0.00003 0.00005 -0.00007 -0.00001 0.00002 -0.00017 0.00002 0.00005 -0.00001 0.00009 0.00001 0.00006 -0.00002 0.00003 0.00003 -0.00010 -0.00003 0.00005 -0.00007 0.00002 0.00006 -0.00003 0.00001 -0.00002 -0.00002 0.00013 -0.00007 -0.00003 0.00008 0.00004 -0.00011 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00003 0.00010 0.00001 -0.00002 -0.00001 0.00002 0.00006 0.00000 0.00007 -0.00008 -0.00002 -0.00006 -0.00003 -0.00005 -0.00058 -0.00051 -0.00061 0.00032 0.00026 0.00025 -0.00038 -0.00038 -0.00036 -0.00013 -0.00021 -0.00016 0.00036 0.00028 0.00033 0.00106 0.00090 0.00056 0.00040 0.00031 0.00047 0.00105 0.00120 -0.00118 -0.00114 -0.00118 -0.00190 -0.00186 -0.00190 0.00037 0.00020 0.00034 0.00036 0.00020 0.00034 0.00033 0.00016 0.00030 0.00012 0.00003 0.00012 0.00003 -0.00007 0.00002 0.00010 0.00000 0.00009 -0.00027 -0.00026 -0.00020 -0.00022 -0.00021 -0.00014 -0.00029 -0.00028 -0.00021 -0.00017 -0.00010 -0.00011 -0.00012 -0.00005 -0.00005 -0.00013 -0.00006 -0.00006 0.00026 0.00010 -0.00010 -0.00001 0.00010 -0.00005 -0.00014 0.00002 -0.00012 0.00002 0.00007 0.00000 0.00006 0.00001 0.00000 0.00018 -0.00019 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00016 -0.00041 0.00003 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00008 -0.00012 -0.00002 -0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00007 -0.00007 -0.00003 -0.00013 0.00007 0.00015 0.00000 0.00001 -0.00006 -0.00013 0.00007 0.00006 0.00006 -0.00007 -0.00001 -0.00004 0.00011 0.00002 0.00000 0.00012 0.00001 -0.00012 -0.00002 -0.00002 -0.00003 0.00003 0.00006 -0.00003 0.00001 0.00000 0.00003 -0.00009 0.00006 -0.00001 -0.00024 -0.00018 -0.00023 0.00023 0.00015 0.00018 -0.00069 -0.00065 -0.00073 -0.00087 -0.00083 -0.00092 0.00009 0.00011 -0.00004 -0.00082 -0.00083 -0.00077 -0.00018 -0.00033 -0.00031 -0.00016 -0.00030 -0.00029 0.00173 0.00159 0.00172 0.00158 0.00089 0.00103 0.00192 0.00206 -0.00018 -0.00007 -0.00008 -0.00119 -0.00109 -0.00109 0.00016 0.00009 0.00018 0.00027 0.00020 0.00028 0.00022 0.00014 0.00023 -0.00003 0.00000 -0.00013 -0.00015 -0.00012 -0.00025 -0.00004 0.00000 -0.00014 -0.00014 -0.00012 0.00002 -0.00007 -0.00005 0.00009 -0.00010 -0.00008 0.00007 -0.00006 -0.00004 0.00003 -0.00012 -0.00010 -0.00004 0.00011 0.00013 0.00020 2.77204 2.79266 2.77899 1.87482 2.73777 1.92599 2.70741 2.78345 2.42554 2.80197 2.61907 1.93988 2.62614 2.77071 1.92752 2.91316 2.95231 2.10292 2.89852 2.09883 2.92435 2.10327 2.11494 2.09881 2.07761 2.09600 2.07902 2.08473 2.08105 2.09059 2.08981 1.91075 1.86723 1.86308 1.98647 2.20697 1.95075 2.07118 2.12387 2.08859 2.07033 1.83518 2.02826 1.91804 1.90828 1.90514 1.86691 1.87495 1.95590 1.92364 1.93481 1.91377 1.86112 1.97808 1.80870 1.95802 1.91288 1.88438 1.92079 1.91331 1.89470 1.90743 1.85288 1.94049 1.95381 1.97518 1.92942 1.84712 1.89125 1.91585 1.90398 2.16300 2.10964 2.01034 1.93171 1.84591 1.92461 1.91837 1.91583 1.92652 1.87463 1.94570 1.94282 1.89851 1.89827 1.90275 -3.12808 -1.11119 1.02428 1.06370 -1.06137 -3.12071 3.02683 0.89757 -1.17209 0.91998 2.99203 -1.21977 -1.15591 3.08396 0.95504 -1.02388 -3.10086 1.09939 2.99457 0.88204 -1.24036 -0.50326 -2.61580 1.54499 -0.22449 2.93855 -2.98800 0.17504 -0.03217 3.08869 3.14011 -0.02221 0.02840 -2.04978 2.10463 3.13962 1.06144 -1.06734 0.97116 3.11350 -1.11940 -3.12259 -0.98026 1.07003 -1.08584 1.05650 3.10678 -1.32118 2.95108 0.85886 2.88893 0.87800 -1.21422 0.82811 -1.18282 3.00814 -3.08935 -1.03361 1.08679 1.09916 -3.12829 -1.00788 -0.98306 1.07268 -3.09010 -3.05558 -0.90924 1.16846 -0.93909 1.20726 -2.99823 1.13072 -3.00612 -0.92843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.006743 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.849282e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 14 14 14 15 15 15 11 12 9 23 10 24 11 14 13 8 13 22 13 15 28 9 10 16 11 17 12 18 19 20 21 25 26 27 29 30 31 1.4668 1.4778 1.4706 0.9921 1.4487 1.0192 1.4328 1.4729 1.2836 1.4827 1.3859 1.0265 1.3897 1.4662 1.02 1.5415 1.5624 1.1128 1.5338 1.1107 1.5475 1.113 1.1192 1.1106 1.0994 1.1092 1.1002 1.1032 1.1012 1.1063 1.1059 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 9 10 11 8 8 13 13 13 15 6 6 6 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 1 1 1 4 4 9 1 1 1 10 10 20 5 5 6 4 4 4 25 25 26 7 7 7 29 29 30 1 2 3 4 6 6 6 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 14 14 14 15 15 15 15 15 15 12 23 24 14 13 22 22 15 28 28 9 10 16 10 16 16 8 11 17 11 17 17 8 12 18 12 18 18 4 9 19 9 19 19 10 20 21 20 21 21 6 7 7 25 26 27 26 27 27 29 30 31 30 31 31 109.4849 106.9752 106.7697 113.8145 126.4495 111.7735 118.6662 121.688 119.6667 118.6241 105.1465 116.2087 109.8961 109.3319 109.1635 106.9673 107.4287 112.0674 110.2156 110.8557 109.6524 106.6299 113.3398 103.6327 112.1936 109.5954 107.9585 110.0533 109.6243 108.5614 109.2952 106.1579 111.1789 111.9418 113.1738 110.5481 105.8344 108.3545 109.7689 109.0901 123.9242 120.873 115.1912 110.6799 105.7643 110.2737 109.9129 109.7651 110.3832 107.4075 111.4805 111.3139 108.7817 108.7593 109.0201 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 23 23 23 24 24 24 14 14 14 11 11 11 13 13 13 22 22 22 8 8 22 22 15 15 28 28 13 13 13 28 28 28 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 2 2 2 8 8 8 17 17 17 3 3 3 8 8 8 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 12 12 12 9 9 9 10 10 10 11 11 11 14 14 14 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 15 15 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 4 9 19 10 20 21 8 11 17 8 12 18 1 9 19 25 26 27 9 10 16 9 10 16 5 7 5 7 5 6 5 6 29 30 31 29 30 31 2 11 17 2 11 17 2 11 17 3 12 18 3 12 18 3 12 18 1 4 19 1 4 19 1 4 19 1 20 21 1 20 21 1 20 -179.2118 -63.6562 58.7003 60.9325 -60.8206 -178.8137 173.4637 51.4643 -67.1143 52.7604 171.4787 -69.8353 -66.2336 176.6915 54.722 -58.6172 -177.6187 63.0348 171.5869 50.5559 -71.0496 -28.8259 -149.8568 88.5377 -12.9616 168.2755 -171.2987 9.9384 -1.894 176.91 179.8054 -1.3906 1.6374 -117.4393 120.5908 179.9551 60.8785 -61.0914 55.6342 178.385 -64.1472 -178.9266 -56.1758 61.292 -62.2262 60.5246 177.9924 -75.696 169.0842 49.2165 165.5322 50.3125 -69.5552 47.4492 -67.7705 172.3618 -176.9984 -59.2145 62.2673 62.9815 -179.2346 -57.7527 -56.3193 61.4646 -177.0536 -175.0687 -52.0931 66.9461 -53.7989 69.1768 -171.784 64.7789 -172.2454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,7,6,3,2,5,4,1/CRV:8.3,13.1/rA:31OOOOO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s3s8;s1s4s9;s1s10;s5s6s7;s4;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s14;s14;s14;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681483 0.000000 3.578287 4.698237 0.000000 2.270014 2.876299 5.359955 0.000000 5.449655 4.812239 2.669143 6.611033 0.000000 4.172341 2.852904 3.231041 4.749092 2.334651 0.000000 6.528234 4.766236 4.701542 7.070068 2.302170 2.388770 0.000000 2.920355 2.359241 2.437106 3.728948 2.888248 1.497315 3.748663 0.000000 2.415219 1.435305 3.742553 2.339653 4.370645 2.431530 4.751837 1.546210 0.000000 2.489752 3.754450 1.426777 4.180670 3.060559 2.516114 4.528190 1.557737 2.564740 0.000000 1.442536 2.444502 3.992327 1.419794 5.394435 3.814882 6.168716 2.548315 1.544929 2.924070 0.000000 1.435009 4.188505 2.287415 3.586037 4.538855 3.870039 6.033066 2.601039 2.910196 1.545480 2.399859 0.000000 5.293389 4.063091 3.307308 6.100649 1.228555 1.420082 1.409826 2.524431 3.773308 3.166699 5.048654 4.677971 0.000000 2.800901 4.216438 6.186497 1.447761 7.792899 6.094635 8.446725 4.941456 3.697906 5.128627 2.412159 4.148933 7.403498 0.000000 7.735980 6.208155 5.403828 8.473830 2.764631 3.733643 1.481003 4.993776 6.143947 5.521239 7.497915 7.061496 2.474673 9.821919 0.000000 3.468641 2.506438 2.481769 4.160361 2.910645 2.166487 3.976326 1.125829 2.196593 2.190374 2.892096 3.022191 2.777408 5.262897 5.125691 0.000000 2.694231 2.086844 4.317694 2.482920 4.762155 2.606323 4.841259 2.227788 1.116860 2.971517 2.185630 3.356515 4.018781 3.870324 6.243905 3.137132 0.000000 2.985373 4.316042 2.084807 4.660829 3.151859 2.583312 4.393469 2.209429 3.062637 1.111903 3.607110 2.217623 3.161433 5.646469 5.307156 3.078829 3.074418 0.000000 2.105881 2.740007 4.054321 2.104477 5.585592 4.303962 6.541775 2.909865 2.257928 3.319785 1.104372 2.695449 5.382441 2.686776 7.820550 2.820449 3.149050 4.219311 0.000000 2.089594 4.494498 2.343362 3.983458 4.797888 4.429938 6.487328 3.034257 3.442209 2.192220 2.719241 1.107427 5.097947 4.360144 7.460442 3.046419 4.131749 3.091025 2.546092 0.000000 1.990330 5.182962 2.775187 4.256919 5.112349 4.614445 6.673176 3.529134 3.826352 2.204607 3.285617 1.106554 5.335656 4.629349 7.599457 4.049561 4.044193 2.429811 3.667151 1.806266 0.000000 4.566050 2.435887 4.199568 4.647098 3.198141 1.030216 2.531426 2.106729 2.430535 3.365813 3.961216 4.551189 2.093598 6.068830 4.002994 2.689218 2.446953 3.427412 4.498983 5.123632 5.339204 0.000000 3.931652 0.986975 5.541787 2.519811 5.786616 3.744407 5.628040 3.243317 1.995145 4.512687 2.597619 4.715670 5.002858 3.788624 7.089885 3.426506 2.376585 5.035012 2.920170 5.028705 5.662393 3.221135 0.000000 4.416973 4.935038 1.007639 6.032906 1.776279 2.987527 3.972022 2.649787 4.139215 2.021388 4.686010 3.216229 2.647861 6.985848 4.507785 2.643615 4.660698 2.388737 4.777103 3.328279 3.680932 3.996732 5.855901 0.000000 3.327942 4.391419 6.390438 2.092059 8.046362 6.486839 8.793374 5.234140 4.096551 5.505791 2.731332 4.493602 7.726767 1.092745 10.155054 5.325711 4.513161 6.188706 2.548989 4.439279 5.082393 6.473453 3.963575 7.200384 0.000000 3.689024 4.704290 7.133531 1.993468 8.579859 6.709682 9.017558 5.707130 4.323452 5.983878 3.275684 5.097002 8.077355 1.096367 10.432115 6.107521 4.283543 6.388177 3.665867 5.408203 5.512978 6.552259 4.096356 7.892142 1.809709 0.000000 2.450180 4.849167 5.949712 2.091570 7.818536 6.291226 8.679041 5.085010 4.038899 4.933165 2.665225 3.739723 7.546652 1.095971 9.988824 5.483207 4.150816 5.376040 3.003263 3.991864 3.986248 6.416969 4.582967 6.823282 1.811169 1.806965 0.000000 6.690021 4.692329 5.359450 6.990095 3.190825 2.575647 1.016619 4.049426 4.762560 4.940060 6.266645 6.389978 2.111955 8.411142 2.119507 4.434421 4.662025 4.708216 6.754167 6.950959 7.020970 2.360839 5.443885 4.735364 8.829790 8.869212 8.700612 0.000000 7.732265 6.481494 4.979551 8.673158 2.366730 3.997121 2.137040 5.018941 6.344629 5.379813 7.565649 6.888683 2.589124 9.952316 1.109697 4.991373 6.592200 5.273357 7.772037 7.159049 7.409821 4.471926 7.421262 4.009395 10.213422 10.656579 10.061167 3.018931 0.000000 8.057712 6.841158 5.777546 8.902792 3.297007 4.196075 2.159286 5.504853 6.619226 5.832964 7.970220 7.373095 3.044350 10.244627 1.101674 5.809871 6.564501 5.413596 8.402085 7.881268 7.775063 4.496400 7.694758 4.894345 10.672680 10.820177 10.336146 2.513664 1.785449 0.000000 8.591438 6.675244 6.350120 9.138561 3.690549 4.485943 2.114079 5.764495 6.818767 6.460951 8.218023 7.985568 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85939 0.94399 0.88210 1.18969 1.01300 1.24060 0.39789 0.17499 0.40002 1.13228 0.85952 0.93902 0.91496 1.16644 1.03666 1.25977 0.39328 0.27846 0.46759 1.13225 0.85957 0.93513 0.90599 1.05747 1.21279 1.20199 0.26833 0.45113 0.44219 1.13231 0.85942 0.94007 0.89880 0.96086 1.19874 1.28425 0.14384 0.41724 0.44760 1.13236 0.85939 0.95809 0.84756 1.28679 1.06320 1.08939 0.46007 0.24534 0.37593 1.15926 0.83105 0.82709 0.76757 0.92785 1.00093 1.14907 0.11587 0.21295 0.45252 1.15918 0.83119 0.82342 0.72439 0.93268 1.02472 1.14027 0.12046 0.25147 0.40142 1.17439 0.81402 0.73249 0.57746 0.78923 0.88250 0.91019 0.03923 0.03811 0.12039 1.17441 0.81395 0.74310 0.58905 0.89985 0.75963 0.90130 0.15888 0.06811 0.14089 1.17442 0.81410 0.74504 0.54293 0.85494 0.82244 0.87938 0.07826 0.08233 0.10881 1.17452 0.81396 0.76148 0.52571 0.84246 0.74650 0.91059 0.02736 0.03524 0.18468 1.17440 0.81405 0.74923 0.61070 0.79840 0.83518 0.96474 0.07836 0.10461 0.24135 1.17447 0.81440 0.79580 0.13634 0.86498 0.84854 0.78962 0.04913 0.04523 0.13797 1.17433 0.81428 0.75166 0.66090 0.71717 0.97017 0.96367 0.07352 0.20054 0.18046 1.17425 0.81444 0.73164 0.69874 0.77579 0.94698 0.96058 0.08993 0.20769 0.22076 0.50048 0.21351 0.50765 0.23445 0.51444 0.25528 0.51661 0.26172 0.51146 0.26496 0.51433 0.25734 0.49285 0.19683 0.48217 0.15621 0.45585 0.16094 0.51964 0.27710 0.51597 0.25412 0.51235 0.23613 0.50019 0.20780 0.50104 0.22119 0.51362 0.26184 0.51271 0.25838 0.0618 3.8204 -1.6526 4.1630 -70.5913 -91.7874 -90.1809 -5.9124 11.4887 -1.2180 13.5952 -7.6009 -5.9944 -5.9124 11.4887 -1.2180 -16.0462 31.2914 11.3946 3.7995 35.7182 -3.6628 -3.2653 2.7220 -14.1579 7.8048 -3536.2282 -936.4705 -207.0168 -27.8626 48.1570 0.3595 37.0511 -50.7461 23.7393 -817.8575 -718.9845 -191.3700 -19.5421 -0.7641 -3.8260 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 0 204.0959999999999 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,7,6,3,2,5,4,1/CRV:8.3,13.1/rA:31OOOOO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s3s8;s1s4s9;s1s10;s5s6s7;s4;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s14;s14;s14;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.754318 0.000000 3.707069 4.928846 0.000000 2.369778 2.829663 5.561219 0.000000 5.520656 4.980237 2.600963 6.719025 0.000000 4.274242 2.713664 3.233474 4.772501 2.356713 0.000000 6.566837 4.655724 4.648754 7.039946 2.325827 2.343390 0.000000 2.947662 2.428355 2.516612 3.753708 2.996749 1.482726 3.756434 0.000000 2.436464 1.470631 3.825799 2.372478 4.424268 2.401882 4.697424 1.541480 0.000000 2.525563 3.811129 1.448711 4.248861 3.067836 2.585688 4.539740 1.562397 2.532153 0.000000 1.466763 2.492057 4.176694 1.432774 5.489190 3.785439 6.123227 2.532260 1.533839 2.942833 0.000000 1.477761 4.233179 2.355931 3.671491 4.540944 3.897533 6.020019 2.541197 2.872220 1.547522 2.404405 0.000000 5.353619 4.046500 3.278122 6.122641 1.283607 1.385919 1.389666 2.561442 3.751883 3.193580 5.049719 4.680572 0.000000 2.928309 4.184049 6.427860 1.472927 7.920736 6.125479 8.430013 4.959803 3.738177 5.231049 2.434460 4.271734 7.441286 0.000000 7.823375 6.113242 5.409674 8.467352 2.822551 3.716876 1.466190 5.041828 6.108067 5.598300 7.492950 7.120167 2.494287 9.840462 0.000000 3.353029 2.684906 2.654127 4.062263 3.249613 2.135380 4.125832 1.112806 2.177312 2.166607 2.773650 2.806025 2.964515 5.102948 5.332306 0.000000 2.607796 2.127239 4.179793 2.586803 4.662147 2.671710 4.800149 2.182039 1.110657 2.775226 2.135722 3.204437 3.953780 3.988579 6.184486 3.097786 0.000000 2.834057 4.148140 2.134417 4.500943 3.245474 2.757955 4.516153 2.179965 2.827948 1.113020 3.411635 2.194277 3.295271 5.556599 5.532553 3.076058 2.615877 0.000000 2.118686 2.809119 4.249041 2.112833 5.656059 4.129664 6.405840 2.794819 2.210911 3.295920 1.119182 2.637075 5.304974 2.682240 7.737260 2.570467 3.093417 4.038998 0.000000 2.137631 4.452953 2.506312 3.998983 4.765404 4.259915 6.331992 2.834968 3.308866 2.170441 2.673214 1.110647 4.980657 4.423912 7.400007 2.644228 3.926171 3.095471 2.415289 0.000000 2.068603 5.260213 2.650122 4.434075 5.035565 4.724919 6.702978 3.495927 3.844672 2.180471 3.330843 1.099421 5.353242 4.856449 7.692006 3.825043 3.968701 2.482444 3.621615 1.800271 0.000000 4.656049 2.180174 4.214965 4.634747 3.251924 1.026539 2.502292 2.093192 2.402784 3.421325 3.899171 4.563349 2.083149 6.052857 3.967802 2.642030 2.635410 3.537309 4.276312 4.916052 5.458654 0.000000 3.927922 0.992119 5.732808 2.387521 5.935595 3.642763 5.542228 3.282314 1.999753 4.516400 2.588396 4.705759 4.991587 3.682831 7.005636 3.551180 2.411333 4.777328 2.983872 4.956224 5.691017 3.053195 0.000000 4.477291 5.011890 1.019215 6.107759 1.625287 2.850292 3.816222 2.625624 4.092323 1.997400 4.753647 3.249406 2.508161 7.114830 4.446377 2.796658 4.408845 2.449590 4.853405 3.417349 3.606733 3.871043 5.901470 0.000000 3.355986 4.375348 6.532639 2.133925 8.077223 6.367314 8.657490 5.132520 4.080799 5.487725 2.710585 4.468955 7.645589 1.109161 10.051481 5.031883 4.587061 6.007567 2.477652 4.340486 5.127104 6.313070 3.949394 7.233498 0.000000 3.890992 4.664102 7.422993 2.064072 8.767631 6.828732 9.071880 5.795066 4.433240 6.162635 3.337155 5.293759 8.184751 1.100172 10.510758 5.997344 4.543582 6.387147 3.659916 5.507756 5.851681 6.626132 3.967119 8.064698 1.808823 0.000000 2.631826 4.877956 6.280977 2.124298 8.035134 6.447404 8.779383 5.196344 4.127640 5.133577 2.735296 3.974781 7.695863 1.103193 10.141679 5.412545 4.249358 5.386433 3.073910 4.215448 4.326787 6.521964 4.500622 7.064334 1.809653 1.809107 0.000000 6.723871 4.312732 5.331270 6.854765 3.235893 2.511631 1.020002 3.978821 4.615639 4.986251 6.111903 6.389444 2.091586 8.286218 2.150117 4.386925 4.670057 4.929491 6.442346 6.731038 7.148612 2.239149 5.110217 4.599402 8.543602 8.824957 8.733296 0.000000 7.713763 6.490615 4.873776 8.648038 2.314811 3.902388 2.080515 5.027585 6.278740 5.321577 7.547200 6.831316 2.529259 9.956098 1.101246 5.261678 6.396736 5.299219 7.742079 7.068204 7.301247 4.403105 7.428456 3.863378 10.136547 10.711184 10.162030 3.000911 0.000000 8.353100 6.686650 6.087283 8.972278 3.572140 4.333975 2.135770 5.711894 6.652140 6.180536 8.084595 7.723392 3.216616 10.381355 1.106290 6.155816 6.555343 5.926741 8.449833 8.125814 8.225153 4.510148 7.515555 5.144206 10.689746 10.995445 10.654691 2.556088 1.794746 0.000000 8.562543 6.537864 6.148543 9.061309 3.584660 4.371026 2.133396 5.677488 6.726523 6.387538 8.102181 7.865388 3.232635 10.423713 1.105877 5.800124 6.917412 6.445740 8.239341 8.031333 8.507416 4.490922 7.425878 5.186974 10.551212 11.080715 10.804288 2.554542 1.794160 1.801185 0.000000 1.2026686 0.3044065 0.2494452 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= 178 179 179 179 179 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6771 LenP2D= 22392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.15D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 178 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -798.788974654053 -798.759198646752 0.029776007301 -799.007999888907 -0.248801242155 -799.011200185487 -0.003200296580 -799.076434474428 -0.065234288941 -799.079713545629 -0.003279071201 -799.079894388486 -0.000180842857 -799.079919881585 -0.000025493099 -799.079917986843 0.000001894743 -799.079917841729 0.000000145113 -799.079918283737 -0.000000442007 -799.079918299720 -0.000000015983 -799.079918312158 -0.000000012438 -799.079918312845 -0.000000000688 -799.079918312914 -0.000000000069 -799.079918312941 -0.000000000027 -799.079918313 16 7.959712888225e+02 -4.101458076533e+03 1.392361387192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43179831e-02 1.50307590e+00 -6.50167963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014944513 0.000609943 -0.008858650 -0.006841923 0.022951648 0.011096807 -0.018617342 -0.023957585 0.014309946 -0.006712406 0.017102818 0.001708188 -0.011068060 -0.055110777 0.025873983 -0.008342344 0.003926327 0.012108693 -0.003725045 -0.016833641 -0.001360233 0.002562071 0.000076170 -0.014695927 -0.002477655 -0.008483815 0.011385279 -0.000996982 -0.004368218 0.006652613 -0.006561421 0.002181530 -0.027096800 0.002014080 -0.009370481 -0.007190434 0.017578681 0.060928388 -0.030474122 0.002726382 0.004889652 -0.008912896 -0.001459477 0.002994685 0.009029958 0.003819909 -0.000920607 -0.010028479 0.003265681 -0.010274876 0.003092548 0.005512298 0.006888193 -0.001239770 -0.004419091 0.000544408 0.008166339 -0.006130251 -0.000676964 0.001810042 -0.006900425 -0.001648390 0.005029644 -0.002564864 -0.002012445 0.000184048 0.003017701 0.001462979 -0.001470777 0.005573048 0.006114808 -0.001353248 0.005943912 -0.001089458 0.009307278 0.008404165 -0.001152277 0.001540831 0.003222550 -0.004295176 -0.000121650 0.005330988 0.004886204 -0.000208788 0.004940269 0.005031940 -0.003394021 -0.000444617 -0.000778212 -0.004026932 -0.001594343 0.000383229 -0.000863470 0.060928388 0.012433730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.101802048565 -799.101808485688 -0.000006437123 -799.101808402030 0.000000083658 -799.101808538218 -0.000000136188 -799.101808540174 -0.000000001957 -799.101808541735 -0.000000001560 -799.101808541799 -0.000000000064 -799.101808541825 -0.000000000027 -799.101808542 8 7.955254103941e+02 -4.087188990960e+03 1.385340152254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85932 0.94903 0.90158 1.17351 0.98015 1.25211 0.39341 0.17914 0.41077 1.13232 0.85950 0.93954 0.92777 1.15559 0.99003 1.29876 0.40179 0.27612 0.49638 1.13230 0.85950 0.93831 0.91860 1.04459 1.16395 1.24449 0.24737 0.44144 0.47414 1.13235 0.85940 0.94113 0.91071 0.95535 1.18922 1.27971 0.16380 0.41824 0.44415 1.13243 0.85935 0.95674 0.87525 1.27220 1.02237 1.11529 0.48189 0.23340 0.43142 1.15912 0.83120 0.81739 0.73781 0.94098 0.99431 1.18627 0.10463 0.19762 0.47188 1.15908 0.83131 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.231451 -0.477800 -0.464681 -0.294057 -0.380346 -0.441210 -0.415632 -0.069715 -0.183803 -0.077888 -0.009819 -0.358375 0.369588 -0.501447 -0.607415 0.255646 0.247501 0.203823 0.193334 0.208115 0.245297 0.322666 0.368505 0.378072 0.204525 0.232187 0.251918 0.298624 0.284852 0.223800 0.225186 0.00000 2.66590479e-01 2.03045449e+00 -1.80825319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6776 5.1609 -0.4596 5.2254 -70.4599 -93.9598 -90.8864 -9.1001 8.6947 -0.7744 14.6422 -8.8578 -5.7844 -9.1001 8.6947 -0.7744 0.7932 48.4024 22.9886 5.5736 57.2735 10.3976 0.0467 4.0601 -7.9871 1.6700 -3498.1024 -1020.5764 -178.3861 -50.3789 35.2727 -47.6533 42.0833 -47.0056 37.2580 -823.9835 -739.2561 -205.9796 -4.8968 -9.8829 -7.7743 0 -799.1018085 6.907E-9 2.836E-5 10.8860815,-6.5855319,-4.3005496,-6.7656646,6.4643073,-0.5757587 C01 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-0.000004608 -0.000001450 -0.000005431 0.000000828 0.000000039 0.000000067 0.000000625 -0.000025087 0.000001616 -0.000002165 -0.000004841 -0.000003675 0.000002763 0.000001320 0.000001976 0.000004171 0.000002253 204.0959999999999 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,7,6,3,2,5,4,1/CRV:8.3,13.1/rA:31OOOOO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s3s8;s1s4s9;s1s10;s5s6s7;s4;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s14;s14;s14;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000290270 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.0959999999999 0 1 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,7,6,3,2,5,4,1/CRV:8.3,13.1/rA:31OOOOO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s3s8;s1s4s9;s1s10;s5s6s7;s4;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s14;s14;s14;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17930.inp" -scrdir="/scratch/" chk=000290270-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 (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| 0.000315 0.000071 0.031604 0.007301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.689340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.2216004565 182 424 182 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,7,6,3,2,5,4,1/CRV:8.3,13.1/rA:31OOOOO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s3s8;s1s4s9;s1s10;s5s6s7;s4;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s14;s14;s14;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.754318 0.000000 3.707069 4.928846 0.000000 2.369778 2.829662 5.561219 0.000000 5.520656 4.980238 2.600962 6.719025 0.000000 4.274242 2.713664 3.233474 4.772500 2.356713 0.000000 6.566837 4.655724 4.648754 7.039945 2.325827 2.343390 0.000000 2.947662 2.428355 2.516613 3.753707 2.996749 1.482726 3.756434 0.000000 2.436464 1.470632 3.825799 2.372478 4.424268 2.401881 4.697423 1.541480 0.000000 2.525563 3.811129 1.448712 4.248861 3.067836 2.585687 4.539739 1.562396 2.532153 0.000000 1.466763 2.492057 4.176695 1.432774 5.489191 3.785438 6.123226 2.532259 1.533839 2.942833 0.000000 1.477760 4.233179 2.355931 3.671491 4.540945 3.897534 6.020019 2.541198 2.872220 1.547523 2.404406 0.000000 5.353619 4.046501 3.278122 6.122641 1.283607 1.385920 1.389666 2.561442 3.751884 3.193580 5.049720 4.680573 0.000000 2.928309 4.184049 6.427860 1.472928 7.920737 6.125478 8.430013 4.959803 3.738178 5.231049 2.434460 4.271734 7.441287 0.000000 7.823375 6.113243 5.409674 8.467353 2.822551 3.716877 1.466190 5.041829 6.108067 5.598300 7.492951 7.120167 2.494288 9.840462 0.000000 3.353029 2.684906 2.654126 4.062263 3.249612 2.135379 4.125831 1.112805 2.177313 2.166606 2.773650 2.806025 2.964515 5.102949 5.332306 0.000000 2.607796 2.127239 4.179793 2.586803 4.662148 2.671709 4.800149 2.182039 1.110657 2.775225 2.135721 3.204437 3.953780 3.988579 6.184487 3.097786 0.000000 2.834056 4.148140 2.134418 4.500942 3.245474 2.757955 4.516153 2.179965 2.827947 1.113020 3.411635 2.194278 3.295271 5.556599 5.532554 3.076057 2.615877 0.000000 2.118685 2.809119 4.249041 2.112832 5.656059 4.129663 6.405839 2.794819 2.210911 3.295920 1.119182 2.637075 5.304974 2.682240 7.737261 2.570468 3.093417 4.038997 0.000000 2.137631 4.452952 2.506311 3.998983 4.765404 4.259914 6.331992 2.834967 3.308865 2.170441 2.673214 1.110647 4.980657 4.423912 7.400007 2.644227 3.926171 3.095471 2.415289 0.000000 2.068603 5.260213 2.650123 4.434075 5.035565 4.724919 6.702978 3.495927 3.844672 2.180472 3.330843 1.099420 5.353242 4.856449 7.692007 3.825043 3.968702 2.482444 3.621614 1.800271 0.000000 4.656049 2.180174 4.214965 4.634747 3.251924 1.026539 2.502292 2.093192 2.402784 3.421325 3.899171 4.563350 2.083150 6.052857 3.967803 2.642030 2.635410 3.537309 4.276312 4.916052 5.458655 0.000000 3.927922 0.992119 5.732808 2.387520 5.935595 3.642762 5.542228 3.282314 1.999753 4.516400 2.588396 4.705760 4.991588 3.682831 7.005636 3.551180 2.411333 4.777327 2.983872 4.956224 5.691017 3.053195 0.000000 4.477290 5.011890 1.019214 6.107759 1.625287 2.850292 3.816222 2.625624 4.092323 1.997400 4.753647 3.249406 2.508161 7.114830 4.446377 2.796657 4.408845 2.449590 4.853405 3.417349 3.606733 3.871043 5.901471 0.000000 3.355986 4.375348 6.532639 2.133924 8.077223 6.367314 8.657490 5.132520 4.080799 5.487725 2.710585 4.468954 7.645589 1.109161 10.051482 5.031883 4.587061 6.007566 2.477652 4.340485 5.127103 6.313070 3.949394 7.233498 0.000000 3.890993 4.664102 7.422993 2.064073 8.767631 6.828732 9.071880 5.795066 4.433240 6.162636 3.337156 5.293760 8.184752 1.100172 10.510759 5.997345 4.543582 6.387147 3.659916 5.507757 5.851681 6.626133 3.967119 8.064698 1.808823 0.000000 2.631826 4.877956 6.280978 2.124298 8.035135 6.447404 8.779383 5.196344 4.127640 5.133578 2.735296 3.974781 7.695863 1.103193 10.141680 5.412545 4.249359 5.386433 3.073910 4.215449 4.326787 6.521965 4.500622 7.064335 1.809653 1.809107 0.000000 6.723871 4.312732 5.331270 6.854765 3.235894 2.511632 1.020002 3.978821 4.615639 4.986251 6.111903 6.389445 2.091586 8.286218 2.150117 4.386925 4.670057 4.929492 6.442346 6.731038 7.148613 2.239149 5.110218 4.599403 8.543603 8.824957 8.733296 0.000000 7.713763 6.490615 4.873776 8.648037 2.314811 3.902388 2.080515 5.027585 6.278740 5.321576 7.547199 6.831316 2.529258 9.956098 1.101246 5.261677 6.396736 5.299218 7.742079 7.068203 7.301247 4.403105 7.428456 3.863378 10.136546 10.711184 10.162030 3.000911 0.000000 8.353099 6.686650 6.087283 8.972278 3.572140 4.333975 2.135770 5.711894 6.652140 6.180536 8.084595 7.723392 3.216615 10.381355 1.106289 6.155815 6.555343 5.926741 8.449832 8.125813 8.225153 4.510148 7.515554 5.144206 10.689746 10.995445 10.654691 2.556088 1.794746 0.000000 8.562543 6.537864 6.148542 9.061309 3.584660 4.371027 2.133396 5.677488 6.726523 6.387538 8.102181 7.865389 3.232635 10.423713 1.105877 5.800123 6.917412 6.445740 8.239341 8.031333 8.507416 4.490922 7.425878 5.186974 10.551212 11.080715 10.804288 2.554542 1.794160 1.801184 0.000000 C8H16N2O5 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 0 204.0959999999999 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,7,6,3,2,5,4,1/CRV:8.3,13.1/rA:31OOOOO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s2s8;s3s8;s1s4s9;s1s10;s5s6s7;s4;s7;s8;s9;s10;s11;s12;s12;s6;s2;s3;s14;s14;s14;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2026685 0.3044065 0.2494452 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= 7503 NPrTT= 38038 LenC2= 6771 LenP2D= 22392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.15D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -798.822243462563 -798.760924410582 0.061319051981 -799.020490088699 -0.259565678117 -799.026368363405 -0.005878274707 -799.095496601993 -0.069128238587 -799.101410149181 -0.005913547188 -799.101724207696 -0.000314058515 -799.101758793253 -0.000034585557 -799.101760126184 -0.000001332931 -799.101843175668 -0.000083049485 -799.101843486038 -0.000000310369 -799.101843412503 0.000000073535 -799.101843543786 -0.000000131283 -799.101843551018 -0.000000007232 -799.101843551303 -0.000000000286 -799.101843551309 -0.000000000006 -799.101843551334 -0.000000000025 -799.101843551 17 7.955253110656e+02 -4.087188905885e+03 1.385340150812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742846. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.56D-15 1.04D-09 XBig12= 1.36D+02 4.65D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.56D-15 1.04D-09 XBig12= 4.49D+01 1.80D+00. 93 vectors produced by pass 2 Test12= 7.56D-15 1.04D-09 XBig12= 1.25D-01 2.89D-02. 93 vectors produced by pass 3 Test12= 7.56D-15 1.04D-09 XBig12= 4.76D-05 5.19D-04. 56 vectors produced by pass 4 Test12= 7.56D-15 1.04D-09 XBig12= 2.62D-09 3.84D-06. 4 vectors produced by pass 5 Test12= 7.56D-15 1.04D-09 XBig12= 1.57D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.150 -1.251 118.440 -0.692 2.057 81.130 206.350 4.206 208.626 4.009 8.160 137.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.900S 2018-04-12T14:02:31.000+02:00 -18.78854 -18.77952 -18.77291 -18.73812 -18.71872 -14.03140 -14.02652 -10.03433 -10.00684 -9.96707 -9.95260 -9.94686 -9.94644 -9.94126 -9.92901 -0.98521 -0.96490 -0.94540 -0.92691 -0.89662 -0.86030 -0.83459 -0.72312 -0.68875 -0.65174 -0.63133 -0.58483 -0.57497 -0.54363 -0.52849 -0.51844 -0.47982 -0.47417 -0.45947 -0.44586 -0.43647 -0.41620 -0.40863 -0.40617 -0.39874 -0.38620 -0.38065 -0.36657 -0.36400 -0.35201 -0.34590 -0.34185 -0.32982 -0.32333 -0.29152 -0.28263 -0.27124 -0.24364 -0.23649 -0.22658 -0.22137 -0.21551 -0.20911 -0.19234 -0.00171 0.01630 0.03243 0.04604 0.07293 0.08705 0.09377 0.09912 0.10192 0.10901 0.11276 0.12085 0.12804 0.14036 0.14406 0.14811 0.15682 0.16443 0.16512 0.17352 0.17602 0.18155 0.18270 0.18893 0.20472 0.21109 0.21905 0.23044 0.23580 0.24785 0.25285 0.25898 0.27060 0.27983 0.28740 0.30137 0.31192 0.31996 0.32778 0.33809 0.34669 0.35557 0.37117 0.37421 0.38282 0.39478 0.40756 0.42443 0.43449 0.44468 0.45325 0.47750 0.48770 0.50138 0.52169 0.53113 0.55791 0.56864 0.58951 0.62900 0.64355 0.65685 0.69894 0.71612 0.75150 0.76304 0.77027 0.80839 0.80947 0.82357 0.83959 0.84565 0.85956 0.88317 0.88890 0.90359 0.91349 0.93331 0.94386 0.96938 0.99976 1.00281 1.01251 1.04004 1.05260 1.06218 1.07009 1.07089 1.09584 1.10747 1.11920 1.13126 1.15096 1.17892 1.20577 1.22479 1.22803 1.24715 1.30006 1.31369 1.39165 1.48435 1.51646 1.66347 1.70171 1.72750 1.76128 1.81828 22.35590 22.42645 22.51632 22.54432 22.54584 22.57544 22.63208 22.65339 31.45627 31.51383 41.49345 41.52914 41.53876 41.55115 41.59744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.231413 -0.477807 -0.464628 -0.294037 -0.380371 -0.441048 -0.415664 -0.069703 -0.183817 -0.078132 -0.009737 -0.358515 0.369632 -0.501443 -0.607421 0.255610 0.247514 0.203906 0.193265 0.208194 0.245329 0.322647 0.368498 0.378070 0.204516 0.232191 0.251912 0.298612 0.284843 0.223804 0.225194 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 O O O O O N N C C C C C C C C -0.231413 -0.109309 -0.086559 -0.294037 -0.380371 -0.118401 -0.117052 0.185906 0.063697 0.125774 0.183528 0.095008 0.369632 0.187176 0.126420 0.00000 -2.90378756e-01 -2.03503359e+00 -6.00630240e-03 1.58150172e+02 -1.25100911e+00 1.18439520e+02 -6.91920759e-01 2.05677648e+00 8.11299750e+01 -2.7117 -0.0010 -0.0005 0.0005 5.4521 11.7979 37.5896 61.7348 83.1053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4423 61.7057 83.0841 95.9057 108.1657 120.2426 129.9701 155.9412 159.3914 184.8991 225.9713 253.9228 276.4826 290.4554 304.1455 337.7616 377.6100 413.4784 427.2252 432.4654 443.7541 463.8922 525.4369 556.3890 584.2493 633.4794 655.1312 708.8558 724.6625 842.9240 859.7804 905.3676 928.7531 942.9171 972.1823 985.5753 1030.6579 1042.2346 1052.7899 1069.3288 1090.9455 1097.0477 1118.1708 1127.3552 1133.3408 1140.0045 1163.2021 1189.4197 1192.4626 1217.7848 1255.7511 1268.3106 1278.1987 1282.8421 1307.9298 1320.1652 1339.9484 1352.0265 1367.4637 1390.2173 1422.0906 1433.5947 1451.3562 1455.8499 1461.7931 1471.8725 1480.7372 1488.8999 1492.1665 1542.9811 1624.3422 2882.8641 2942.0312 2956.3180 2963.7722 2975.8821 2976.1089 2991.1020 3052.9026 3055.0387 3072.5271 3113.9107 3119.4235 3127.7662 3471.1923 3552.7293 3565.8914 4.4700 3.5253 4.5265 2.8250 3.1392 1.3964 2.2145 1.7429 2.7458 2.8203 5.5130 3.7837 4.4933 4.6883 4.0013 4.1250 5.0478 4.7824 3.0701 1.4066 1.7669 1.7317 5.3362 4.1421 4.4105 2.3913 1.6639 9.8012 3.4249 1.0859 2.3223 4.3109 5.5001 3.3292 5.9283 7.9194 5.3640 3.4361 3.5050 3.1888 3.3209 2.4904 1.2865 1.2763 1.7949 2.4441 1.6417 3.0502 1.3106 1.2444 1.2334 1.2368 1.3476 1.3469 1.1925 1.3018 1.2273 1.3132 1.3905 1.6001 1.2167 1.1612 1.4212 1.0518 1.0847 1.2179 1.0530 1.0510 1.3529 2.1709 3.3913 1.0824 1.0815 1.0826 1.0370 1.0362 1.0693 1.0841 1.1027 1.0693 1.0958 1.0973 1.0968 1.1035 1.0764 1.0655 1.0774 0.0037 0.0079 0.0184 0.0153 0.0216 0.0119 0.0220 0.0250 0.0411 0.0568 0.1659 0.1437 0.2024 0.2330 0.2181 0.2773 0.4241 0.4817 0.3302 0.1550 0.2050 0.2196 0.8680 0.7555 0.8870 0.5654 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