Gaussian 09 GINC-KIMIK2065 CBGUSER 000263742 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.18729999999988 0 1 AuxInfo=1/0/N:19,9,16,17,14,15,10,11,12,13,18,8,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCC3CC2C2C2C2C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s8;s8;s14;s15;s16s17;s18;s9;s9;s9;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27584.inp" -scrdir="/scratch/" chk=000263742.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 000263742 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 14 14 15 15 16 16 17 17 18 19 19 19 10 11 12 13 6 7 8 9 7 10 11 12 13 14 15 20 21 22 16 23 17 24 18 25 18 26 19 27 28 29 1.1538 1.1537 1.1538 1.1537 1.5573 1.5573 1.4935 1.5038 1.561 1.4477 1.4477 1.4477 1.4477 1.4029 1.4028 1.099 1.1024 1.1024 1.3944 1.0904 1.3945 1.0904 1.4055 1.0896 1.4053 1.0896 1.4917 1.0988 1.0988 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 14 5 5 5 20 20 21 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 18 18 18 27 27 28 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 9 8 9 9 10 11 10 11 11 12 13 12 13 13 14 15 15 20 21 22 21 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 19 19 27 28 29 28 29 29 119.005 118.2868 119.004 118.2938 112.7117 119.2202 120.1429 118.7453 118.2867 111.6711 119.2243 120.1434 118.7429 118.2903 111.6678 120.0909 120.0907 119.7624 114.4163 110.911 110.9146 106.8518 106.8504 106.476 120.0878 120.2428 119.6691 120.0882 120.2547 119.6568 120.3775 119.672 119.9495 120.377 119.6594 119.9625 119.2998 120.3352 120.3604 112.6023 112.5849 110.571 106.907 106.9136 106.9169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 1 2 3 4 1 2 3 4 10 11 12 13 10 11 12 13 6 6 7 7 6 6 7 7 3 4 1 2 3 4 1 2 -1 -1 -1 -1 -2 -2 -2 -2 180.7277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7295 180.7254 180.7253 179.7239 179.7839 180.2698 180.2192 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 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 15 15 5 5 14 14 8 8 23 23 8 8 24 24 14 14 25 25 15 15 26 26 16 16 16 17 17 17 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 10 11 10 11 12 13 12 13 14 15 14 15 14 15 20 21 22 20 21 22 20 21 22 12 13 12 13 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 19 17 19 16 19 16 19 27 28 29 27 28 29 143.041 -1.4558 -0.0595 -144.5564 -143.0443 1.4535 0.0661 144.5638 -56.3975 126.3311 -126.3273 56.4013 88.6317 -88.6397 -34.7899 86.1587 -155.7394 34.597 155.5455 -86.3526 179.9079 -59.1435 58.9583 -0.0056 -140.6682 140.6614 -0.0011 -178.2138 1.9863 -0.9335 179.2666 178.2129 -1.9891 0.9325 -179.2694 0.3279 -179.3 -179.871 0.5011 -0.326 179.3043 179.8747 -0.4949 0.2789 -178.9521 179.9058 0.6748 -0.2799 178.9509 -179.9091 -0.6783 -151.1737 -30.2203 89.2993 29.6035 150.5569 -89.9235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 47400 LenC2= 8250 LenP2D= 27861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.35D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.00852 0.00868 0.01456 0.01457 0.01457 0.01458 0.01458 0.01554 0.01643 0.01996 0.02072 0.02074 0.02097 0.02100 0.02121 0.02151 0.02298 0.02304 0.03638 0.03942 0.04474 0.04891 0.05588 0.06052 0.06748 0.07157 0.07174 0.07316 0.07713 0.08052 0.12499 0.15132 0.15320 0.15998 0.16000 0.16000 0.16000 0.16000 0.16007 0.16019 0.16036 0.16182 0.20515 0.21999 0.22076 0.22926 0.24245 0.24259 0.24838 0.24994 0.25072 0.26086 0.26426 0.31436 0.32835 0.33419 0.33421 0.33484 0.33776 0.33810 0.33821 0.34066 0.34768 0.34815 0.34854 0.34862 0.38017 0.38542 0.38547 0.38636 0.41397 0.41620 0.44923 0.45427 0.45649 0.48239 1.08488 1.31923 1.31951 1.31977 RFO step: Lambda=-8.12301525D-08. 1 2 0.00034255 0.00000006 0.00000006 0.00000004 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 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 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 2.25447 2.25438 2.25447 2.25438 2.96642 2.96629 2.85403 2.89107 3.05422 2.74300 2.74424 2.74298 2.74423 2.67614 2.67605 2.08405 2.08559 2.08555 2.66369 2.07200 2.66373 2.07197 2.68160 2.07129 2.68157 2.07129 2.86733 2.08597 2.08603 2.09228 2.06688 2.04158 2.06686 2.04152 1.99551 2.07168 2.09930 2.04872 2.03052 1.99139 2.07168 2.09940 2.04859 2.03045 1.99140 2.09953 2.09960 2.07870 1.97702 1.90665 1.90665 1.89371 1.89373 1.88387 2.09917 2.09787 2.08614 2.09911 2.09798 2.08608 2.11462 2.08417 2.08439 2.11469 2.08418 2.08431 2.05994 2.11142 2.11163 1.94772 1.94761 1.93294 1.88814 1.87206 1.87194 3.15349 3.15624 3.15338 3.15632 3.12817 3.12660 3.15498 3.15669 2.52382 -0.07968 0.02374 -2.57976 -2.52391 0.07983 -0.02397 2.57976 -1.00158 2.25204 -2.25226 1.00136 1.51475 -1.51481 -0.61491 1.49811 -2.72796 0.61676 2.72978 -1.49628 -3.14074 -1.02772 1.02940 -0.00009 -2.44876 2.44885 0.00018 -3.04648 0.09934 -0.01558 3.13023 3.04640 -0.09931 0.01551 -3.13020 0.00378 -3.13359 3.14118 0.00381 -0.00362 3.13373 -3.14113 -0.00378 0.00807 -3.11217 -3.13774 0.02520 -0.00815 3.11209 3.13768 -0.02526 -2.64268 -0.52787 1.55621 0.52090 2.63571 -1.56340 0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00011 0.00010 -0.00007 0.00008 -0.00008 -0.00004 -0.00005 -0.00004 -0.00005 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 0.00012 0.00008 0.00005 -0.00005 -0.00005 -0.00004 0.00008 0.00004 -0.00005 -0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00011 -0.00006 -0.00005 0.00009 0.00009 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00004 0.00004 0.00003 0.00015 0.00007 0.00017 0.00006 -0.00015 -0.00003 0.00018 0.00005 0.00016 0.00000 0.00004 -0.00012 -0.00015 0.00000 -0.00004 0.00010 -0.00012 -0.00006 0.00001 0.00007 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00010 -0.00009 -0.00005 -0.00005 -0.00005 0.00000 0.00021 -0.00022 -0.00001 0.00000 0.00014 -0.00006 0.00008 0.00000 -0.00015 0.00006 -0.00009 0.00008 -0.00001 -0.00006 -0.00015 -0.00009 0.00001 0.00006 0.00015 -0.00011 -0.00018 -0.00001 -0.00008 0.00011 0.00018 0.00001 0.00008 -0.00005 -0.00002 -0.00003 -0.00012 -0.00009 -0.00011 0.00007 0.00008 0.00007 0.00008 -0.00009 -0.00011 0.00013 -0.00012 -0.00039 0.00007 0.00006 0.00007 0.00005 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00008 0.00005 0.00004 0.00001 0.00014 0.00019 0.00012 0.00014 -0.00031 0.00010 0.00019 -0.00006 -0.00011 -0.00012 0.00008 0.00015 -0.00006 -0.00008 -0.00010 -0.00001 -0.00004 0.00003 0.00017 0.00010 0.00011 -0.00015 -0.00016 -0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00007 0.00008 0.00003 -0.00005 -0.00007 -0.00006 0.00006 0.00019 0.00041 0.00004 0.00014 0.00034 0.00007 -0.00015 0.00005 -0.00025 0.00014 -0.00016 -0.00001 0.00022 -0.00022 0.00001 -0.00014 0.00001 -0.00010 0.00005 -0.00006 0.00009 0.00016 0.00015 0.00017 0.00015 0.00014 0.00016 0.00010 0.00009 0.00011 0.00001 0.00039 -0.00044 -0.00006 -0.00006 0.00006 -0.00021 -0.00010 0.00007 -0.00007 0.00022 0.00008 0.00011 0.00004 0.00000 -0.00008 -0.00012 -0.00004 0.00002 0.00010 -0.00001 -0.00001 0.00006 0.00006 0.00002 0.00002 -0.00006 -0.00006 0.00030 0.00034 0.00033 0.00030 0.00034 0.00032 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00001 0.00006 -0.00004 -0.00047 0.00003 0.00001 0.00003 0.00001 -0.00005 -0.00005 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00003 0.00009 0.00017 0.00007 0.00011 -0.00020 0.00017 0.00024 -0.00011 -0.00017 -0.00016 0.00016 0.00019 -0.00011 -0.00012 -0.00015 -0.00001 -0.00003 0.00002 0.00006 0.00005 0.00006 -0.00007 -0.00007 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00006 -0.00005 -0.00001 -0.00004 -0.00003 0.00021 0.00026 0.00058 0.00010 -0.00001 0.00031 0.00025 -0.00010 0.00021 -0.00026 0.00018 -0.00028 -0.00016 0.00021 -0.00026 0.00011 -0.00026 -0.00004 -0.00009 0.00012 -0.00010 0.00011 0.00018 0.00016 0.00019 0.00006 0.00004 0.00007 0.00005 0.00004 0.00006 0.00001 0.00060 -0.00066 -0.00007 -0.00006 0.00020 -0.00028 -0.00002 0.00007 -0.00022 0.00028 -0.00001 0.00020 0.00003 -0.00006 -0.00023 -0.00021 -0.00004 0.00008 0.00025 -0.00012 -0.00019 0.00005 -0.00002 0.00013 0.00020 -0.00005 0.00002 0.00025 0.00032 0.00029 0.00018 0.00025 0.00022 2.25450 2.25441 2.25450 2.25441 2.96644 2.96628 2.85410 2.89104 3.05375 2.74303 2.74425 2.74301 2.74424 2.67610 2.67600 2.08403 2.08559 2.08555 2.66368 2.07198 2.66371 2.07195 2.68157 2.07128 2.68154 2.07128 2.86728 2.08597 2.08603 2.09225 2.06698 2.04175 2.06693 2.04163 1.99531 2.07185 2.09954 2.04861 2.03036 1.99123 2.07184 2.09959 2.04847 2.03033 1.99126 2.09952 2.09957 2.07871 1.97708 1.90670 1.90672 1.89364 1.89365 1.88384 2.09916 2.09788 2.08614 2.09910 2.09799 2.08608 2.11464 2.08418 2.08436 2.11471 2.08418 2.08429 2.05991 2.11143 2.11164 1.94778 1.94767 1.93289 1.88813 1.87202 1.87191 3.15370 3.15650 3.15396 3.15642 3.12815 3.12692 3.15523 3.15659 2.52403 -0.07994 0.02392 -2.58004 -2.52407 0.08004 -0.02423 2.57988 -1.00184 2.25200 -2.25235 1.00148 1.51465 -1.51470 -0.61474 1.49827 -2.72777 0.61682 2.72982 -1.49622 -3.14069 -1.02768 1.02946 -0.00008 -2.44815 2.44818 0.00011 -3.04654 0.09953 -0.01586 3.13021 3.04647 -0.09953 0.01579 -3.13021 0.00398 -3.13356 3.14112 0.00358 -0.00384 3.13369 -3.14105 -0.00353 0.00795 -3.11236 -3.13769 0.02518 -0.00802 3.11229 3.13764 -0.02524 -2.64243 -0.52755 1.55650 0.52108 2.63596 -1.56318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.001330 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231690e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 14 14 15 15 16 16 17 17 18 19 19 19 10 11 12 13 6 7 8 9 7 10 11 12 13 14 15 20 21 22 16 23 17 24 18 25 18 26 19 27 28 29 1.193 1.193 1.193 1.193 1.5698 1.5697 1.5103 1.5299 1.6162 1.4515 1.4522 1.4515 1.4522 1.4162 1.4161 1.1028 1.1036 1.1036 1.4096 1.0965 1.4096 1.0964 1.419 1.0961 1.419 1.0961 1.5173 1.1038 1.1039 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 14 5 5 5 20 20 21 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 18 18 18 27 27 28 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 9 8 9 9 10 11 10 11 11 12 13 12 13 13 14 15 15 20 21 22 21 22 22 16 23 23 17 24 24 18 25 25 18 26 26 17 19 19 27 28 29 28 29 29 118.4237 116.9739 118.4222 116.9703 114.3341 118.6984 120.2811 117.3828 116.3404 114.0983 118.6984 120.287 117.3753 116.3364 114.0989 120.2942 120.2982 119.1007 113.2751 109.2431 109.2432 108.5015 108.5026 107.938 120.2737 120.199 119.5269 120.2703 120.2057 119.5236 121.159 119.414 119.4267 121.163 119.4145 119.422 118.0256 120.9753 120.9876 111.596 111.5899 110.7491 108.1826 107.2611 107.2544 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 1 2 3 4 1 2 3 10 11 12 13 10 11 12 6 6 7 7 6 6 7 3 4 1 2 3 4 1 -1 -1 -1 -1 -2 -2 -2 180.6814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8394 180.6752 180.8439 179.2309 179.1411 180.7672 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 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 15 15 5 5 14 14 8 8 23 23 8 8 24 24 14 14 25 25 15 15 26 26 16 16 16 17 17 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 10 11 10 11 12 13 12 13 14 15 14 15 14 15 20 21 22 20 21 22 20 21 22 12 13 12 13 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 19 17 19 16 19 16 19 27 28 29 27 28 144.6043 -4.5653 1.3602 -147.8094 -144.6096 4.5736 -1.3737 147.8096 -57.3863 129.0327 -129.045 57.374 86.789 -86.7921 -35.2319 85.8353 -156.3006 35.3379 156.4051 -85.7308 -179.9511 -58.8839 58.9802 -0.005 -140.3034 140.3087 0.0102 -174.5504 5.6915 -0.8929 179.3489 174.5456 -5.6902 0.8885 -179.3473 0.2166 -179.5416 179.9764 0.2182 -0.2076 179.5493 -179.9734 -0.2165 0.4625 -178.3142 -179.7793 1.444 -0.467 178.3095 179.7761 -1.4474 -151.4145 -30.2448 89.1641 29.8452 151.0148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18729999999988 AuxInfo=1/0/N:19,9,16,17,14,15,10,11,12,13,18,8,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCC3CC2C2C2C2C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s8;s8;s14;s15;s16s17;s18;s9;s9;s9;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.292167 0.000000 4.088722 5.915310 0.000000 5.915451 4.052463 4.292083 0.000000 3.626026 3.644910 3.626148 3.644939 0.000000 2.601470 2.601433 3.626289 3.618490 1.557256 0.000000 3.626341 3.618458 2.601476 2.601434 1.557268 1.561000 0.000000 4.918151 3.716290 4.918278 3.716314 1.493503 2.628890 2.628886 0.000000 3.664166 4.946146 3.664564 4.946293 1.503794 2.627913 2.628018 2.495240 0.000000 1.153822 3.406796 3.661527 4.855414 2.592683 1.447707 2.589633 3.856044 2.977226 0.000000 3.409153 1.153743 4.859473 3.635618 2.604852 1.447746 2.583521 3.009095 3.873450 2.395783 0.000000 3.661574 4.855337 1.153823 3.406752 2.592749 2.589605 1.447711 3.856100 2.977489 2.953404 3.795033 0.000000 4.859610 3.635650 3.409081 1.153745 2.604868 2.583569 1.447745 3.009095 3.873567 3.795121 2.933207 2.395737 0.000000 5.241626 3.511560 6.115506 4.708136 2.509926 3.195722 3.741811 1.402913 3.321409 4.264520 3.115606 5.035328 4.101933 0.000000 6.115304 4.708080 5.241739 3.511640 2.509827 3.741737 3.195669 1.402802 3.321395 5.035191 4.101870 4.264538 3.115598 2.426906 0.000000 6.618721 4.362950 7.329876 5.372645 3.790626 4.524571 4.925250 2.423594 4.540389 5.642531 4.239841 6.245211 5.009098 1.394371 2.798398 0.000000 7.329799 5.372681 6.618959 4.363099 3.790671 4.925312 4.524647 2.423620 4.540481 6.245209 5.009152 5.642675 4.239932 2.798418 1.394506 2.425569 0.000000 7.556812 5.231682 7.556930 5.231672 4.301514 5.254289 5.254270 2.808434 5.052631 6.510946 5.075057 6.510983 5.075026 2.429332 2.429310 1.405463 1.405310 0.000000 8.998730 6.389294 8.998998 6.389489 5.793145 6.704800 6.704857 4.299938 6.501717 7.961412 6.397139 7.961568 6.397257 3.795230 3.795448 2.513581 2.513765 1.491667 0.000000 3.092087 5.337959 3.090396 5.336879 2.198999 2.810092 2.809305 3.475884 1.099027 2.672516 4.206508 2.671024 4.205503 4.293565 4.292631 5.574769 5.574159 6.127552 7.587236 0.000000 3.844074 5.125475 4.691465 5.782506 2.158712 3.113853 3.529411 2.761037 1.102392 3.297098 4.154286 4.011821 4.737652 3.127106 3.750976 4.287892 4.761879 4.994997 6.377579 1.767932 0.000000 4.692100 5.782173 3.847710 5.126854 2.158752 3.529920 3.115540 2.759665 1.102384 4.012483 4.737608 3.300097 4.155756 3.748909 3.126024 4.759394 4.286339 4.992750 6.375298 1.767910 1.766309 0.000000 4.639832 3.188301 6.261177 5.261341 2.723789 3.002622 3.970258 2.167497 3.398933 3.788745 2.826481 5.207760 4.546142 1.090388 3.417405 2.153691 3.888792 3.414752 4.665926 4.216010 2.999528 4.077172 0.000000 6.261207 5.261416 4.640141 3.188462 2.723882 3.970374 3.002761 2.167522 3.399169 5.207835 4.546227 3.788957 2.826599 3.417500 1.090386 3.888769 2.153679 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1.765440 0.000000 9.373816 6.313519 9.376508 6.317345 6.260255 6.991741 6.993056 4.788380 7.156553 8.304335 6.490276 8.306482 6.492951 4.281058 4.284485 3.034363 3.039064 2.143633 1.102161 8.213004 7.106668 7.106076 5.108137 5.113086 3.145370 3.153744 1.768237 1.768288 0.000000 0.6752776 0.2778527 0.2582572 -10.05112 -10.01290 -9.98953 -9.98951 -9.98729 -9.98727 -9.94824 -9.93718 -9.93679 -9.93239 -9.93236 -9.92479 -9.92477 -9.90526 -0.93146 -0.89815 -0.89315 -0.89052 -0.88072 -0.81614 -0.75394 -0.73978 -0.71614 -0.70717 -0.66177 -0.63684 -0.60964 -0.58196 -0.56328 -0.53966 -0.52615 -0.46902 -0.46727 -0.44960 -0.42761 -0.42697 -0.40626 -0.40435 -0.39531 -0.38539 -0.38486 -0.36642 -0.36420 -0.35943 -0.35863 -0.35158 -0.34897 -0.34268 -0.34045 -0.34038 -0.33795 -0.33590 -0.33112 -0.32950 -0.32731 -0.30627 -0.30599 -0.25495 -0.24259 -0.10664 -0.08276 -0.06949 -0.06727 -0.05779 -0.04313 -0.03384 -0.02523 -0.01887 0.00689 0.04262 0.05132 0.05187 0.06595 0.06782 0.07507 0.09212 0.11160 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.16042 0.82955 0.95402 0.75904 0.99272 0.87926 0.85180 0.15419 0.17536 0.18457 1.16042 0.82954 0.95534 0.75509 0.86312 0.86912 0.99061 0.17934 0.17764 0.15275 1.16042 0.82955 0.95402 0.75903 0.99420 0.87338 0.85621 0.15388 0.17588 0.18436 1.16042 0.82954 0.95535 0.75507 0.86233 0.87845 0.98207 0.17940 0.17584 0.15446 1.17436 0.81372 0.74435 0.53104 0.89283 0.81744 0.87381 -0.00488 0.11449 -0.02908 1.17414 0.81400 0.73095 0.50673 0.91364 0.84506 0.91760 0.02362 -0.11221 0.01049 1.17414 0.81400 0.73096 0.50672 0.91338 0.84369 0.91922 0.02273 -0.11649 0.01567 1.17427 0.81386 0.74832 0.40497 0.86847 0.94090 0.82420 -0.17867 -0.31982 0.20153 1.17417 0.81424 0.72409 0.72892 0.95034 0.94857 0.84507 0.19925 0.22349 0.11595 1.17447 0.81364 0.77415 0.29059 0.90034 0.85455 0.83085 0.17231 0.20413 0.22146 1.17446 0.81361 0.77322 0.30477 0.83762 0.85095 0.89694 0.20984 0.20660 0.16974 1.17447 0.81364 0.77415 0.29059 0.90105 0.85221 0.83248 0.17185 0.20625 0.21982 1.17446 0.81361 0.77322 0.30478 0.83733 0.85512 0.89306 0.21017 0.20409 0.17203 1.17434 0.81395 0.75147 0.55282 0.93618 0.93295 0.76484 0.09446 0.16038 0.23264 1.17434 0.81395 0.75148 0.55283 0.93634 0.93259 0.76503 0.09573 0.15731 0.23438 1.17435 0.81401 0.75166 0.55155 0.92561 0.93782 0.76733 0.11116 0.13433 0.23311 1.17436 0.81401 0.75168 0.55148 0.92540 0.93799 0.76732 0.11083 0.13674 0.23237 1.17440 0.81401 0.76204 0.36969 0.91559 0.92500 0.74592 -0.12863 -0.24453 0.19749 1.17415 0.81430 0.72413 0.72669 0.88013 0.94138 0.93189 0.14200 0.24995 0.23353 0.50908 0.24111 0.50585 0.24081 0.50586 0.24071 0.51801 0.23258 0.51800 0.23256 0.51777 0.23613 0.51778 0.23607 0.51176 0.25806 0.51172 0.25807 0.50719 0.24602 -5.5071 0.0589 3.8001 6.6912 -114.5186 -116.6010 -118.8884 -0.1424 -4.5512 -0.0246 2.1508 0.0683 -2.2191 -0.1424 -4.5512 -0.0246 -142.3963 -2.8914 26.4101 -40.2245 -1.9939 -35.5682 15.0072 -1.1703 15.1417 0.8873 -4211.3066 -1296.1832 -975.9215 -7.3707 -95.5077 -9.0971 -0.2451 24.3707 6.9383 -994.7025 -872.8094 -436.2185 2.0371 -41.7160 0.8045 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 0 236.18729999999988 AuxInfo=1/0/N:19,9,16,17,14,15,10,11,12,13,18,8,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCC3CC2C2C2C2C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s8;s8;s14;s15;s16s17;s18;s9;s9;s9;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.424392 0.000000 4.073608 5.987318 0.000000 5.987349 3.994757 4.424357 0.000000 3.663167 3.702603 3.663101 3.702697 0.000000 2.644443 2.645014 3.684589 3.667743 1.569760 0.000000 3.684783 3.667787 2.644433 2.645008 1.569691 1.616223 0.000000 4.977330 3.764748 4.977310 3.764943 1.510289 2.646140 2.646060 0.000000 3.654141 5.033593 3.653969 5.033614 1.529890 2.642600 2.642489 2.554548 0.000000 1.193016 3.488948 3.666742 4.895103 2.599885 1.451530 2.622427 3.880282 2.962258 0.000000 3.497756 1.192967 4.905816 3.609335 2.621436 1.452189 2.608415 3.023554 3.911703 2.436620 0.000000 3.666901 4.895125 1.193015 3.488889 2.599817 2.622314 1.451520 3.880228 2.962104 2.951265 3.809190 0.000000 4.905905 3.609305 3.497786 1.192967 2.621450 2.608355 1.452185 3.023587 3.911661 3.809204 2.904813 2.436616 0.000000 5.321976 3.608279 6.186267 4.772372 2.538555 3.226953 3.789330 1.416154 3.376199 4.309282 3.170617 5.076964 4.140744 0.000000 6.186313 4.772006 5.322082 3.608402 2.538564 3.789329 3.226828 1.416104 3.376247 5.076997 4.140588 4.309273 3.170572 2.441618 0.000000 6.718503 4.505149 7.419615 5.478988 3.832381 4.584858 4.995288 2.450515 4.592454 5.709860 4.336133 6.307394 5.086319 1.409566 2.815612 0.000000 7.419590 5.478579 6.718657 4.505451 3.832367 4.995289 4.584786 2.450448 4.592445 6.307391 5.086159 5.709894 4.336200 2.815524 1.409586 2.433025 0.000000 7.673856 5.383046 7.673948 5.383424 4.364572 5.344231 5.344191 2.857743 5.120405 6.598735 5.189609 6.598752 5.189726 2.463830 2.463881 1.419043 1.419024 0.000000 9.144477 6.574856 9.144659 6.575347 5.881896 6.823820 6.823819 4.374713 6.590547 8.078343 6.545531 8.078425 6.545722 3.855544 3.855682 2.555833 2.555971 1.517326 0.000000 3.042008 5.393055 3.042926 5.393662 2.211378 2.799674 2.800096 3.522210 1.102833 2.626351 4.215166 2.627159 4.215712 4.342238 4.342777 5.625805 5.626186 6.195855 7.677866 0.000000 3.826883 5.203859 4.680966 5.848730 2.161379 3.101704 3.536003 2.797756 1.103647 3.270839 4.177780 3.995332 4.757729 3.155891 3.783672 4.309734 4.786908 5.031390 6.434553 1.790739 0.000000 4.680592 5.848762 3.825103 5.203276 2.161365 3.535784 3.100732 2.798487 1.103627 3.994985 4.757713 3.269261 4.177042 3.784743 3.156603 4.788258 4.310697 5.032654 6.435930 1.790735 1.785020 0.000000 4.723879 3.277896 6.328297 5.304283 2.754909 3.020331 4.019626 2.183984 3.461379 3.833552 2.872170 5.248104 4.571025 1.096455 3.439544 2.170820 3.911918 3.450596 4.725666 4.272250 3.040916 4.125774 0.000000 6.328552 5.303989 4.724189 3.277904 2.755055 4.019718 3.020305 2.183998 3.461576 5.248292 4.570944 3.833700 2.872119 3.439582 1.096440 3.911990 2.170790 3.450591 4.725772 4.273353 4.124902 3.041255 4.353013 0.000000 7.210516 4.854195 8.346842 6.395456 4.705231 5.276145 5.903447 3.439182 5.394366 6.281671 4.865686 7.229538 6.023382 2.169289 3.911667 1.096080 3.429159 2.177940 2.760425 6.391227 4.946229 5.676549 2.488239 5.008060 0.000000 8.346888 6.395060 7.210791 4.854533 4.705252 5.903477 5.276120 3.439125 5.394381 7.229584 6.023247 6.281786 4.865797 3.911579 2.169312 3.429130 1.096079 2.177872 2.760580 6.391860 5.675121 4.947074 5.007988 2.488206 4.339307 0.000000 9.800262 7.452771 9.420749 6.956569 6.370731 7.465708 7.269192 4.897759 6.960008 8.730188 7.329145 8.422003 6.965261 4.614281 4.113220 3.430770 2.722515 2.180294 1.103847 8.050522 6.868176 6.632754 5.560320 4.808299 3.756612 2.517728 0.000000 9.421243 6.959698 9.799672 7.454787 6.370515 7.270295 7.466030 4.897691 6.958499 8.422778 6.967565 8.729932 7.330340 4.113992 4.613441 2.723797 3.429603 2.180242 1.103878 8.048946 6.629791 6.867274 4.809633 5.559026 2.520394 3.754704 1.788154 0.000000 9.548282 6.507129 9.550093 6.509966 6.360488 7.129268 7.130141 4.861747 7.258244 8.444867 6.653896 8.446287 6.655751 4.341596 4.343815 3.079721 3.082810 2.172208 1.107187 8.315562 7.173268 7.175438 5.168161 5.171393 3.188867 3.194131 1.780349 1.780296 0.000000 0.6611548 0.2678032 0.2523393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 47400 LenC2= 8222 LenP2D= 27657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.92D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -795.064582997654 -794.801834419133 0.262748578521 -795.220532940328 -0.418698521195 -795.375222289647 -0.154689349320 -795.378019824962 -0.002797535315 -795.379370345038 -0.001350520075 -795.379517692804 -0.000147347766 -795.379527190858 -0.000009498054 -795.379412375907 0.000114814951 -795.379404856994 0.000007518913 -795.379413528472 -0.000008671479 -795.379413549982 -0.000000021510 -795.379413677929 -0.000000127948 -795.379413704295 -0.000000026365 -795.379413705298 -0.000000001003 -795.379413705489 -0.000000000191 -795.379413705481 0.000000000009 -795.379413705 17 7.923241462099e+02 -4.375073307183e+03 1.523249087900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16667046e+00 2.31730810e-02 1.49508224e+00 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.069799452 0.044360346 0.030329964 -0.034560548 0.041564777 -0.069780195 0.070091579 -0.042658092 0.032047510 -0.034271866 -0.044537368 -0.068063801 -0.001422193 0.000030816 0.001955667 0.001456876 0.015209951 -0.001538167 0.001531009 -0.015273678 -0.000915982 0.004795024 -0.000100961 -0.006946597 0.007554037 0.000333742 0.016147372 -0.064846293 -0.044369996 -0.026491432 0.030884441 -0.041934291 0.064100542 -0.065127044 0.042868611 -0.028204758 0.030584248 0.044654950 0.062380278 0.004781033 0.006548884 0.000895790 0.004757541 -0.006506635 0.001145158 -0.002185252 0.004010042 0.000518864 -0.002019709 -0.004066198 0.000707648 -0.005407848 0.000056808 0.001189290 -0.013716581 -0.000111811 -0.002569100 0.004012176 -0.000006888 -0.001424019 -0.001749941 0.001823610 -0.001943444 -0.001736866 -0.001896890 -0.001893052 0.002163100 0.003430606 -0.000209620 0.002192858 -0.003409180 -0.000074172 -0.002610292 0.003080058 -0.000027453 -0.002609634 -0.003087389 0.000090949 -0.000327437 -0.003710244 0.001062214 -0.000377060 0.003746754 0.000936867 -0.001634810 -0.000050334 -0.003426323 0.070091579 0.026241598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.396120613937 -795.396182343562 -0.000061729625 -795.396183164353 -0.000000820791 -795.396182982441 0.000000181911 -795.396183712251 -0.000000729810 -795.396183916459 -0.000000204207 -795.396183918639 -0.000000002180 -795.396183919167 -0.000000000528 -795.396183919187 -0.000000000020 -795.396183919 9 7.912187563789e+02 -4.342496765222e+03 1.507674942379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.063454 -14.063451 -14.060134 -14.060130 -10.054013 -10.053978 -10.018138 -9.996226 -9.996203 -9.993749 -9.993730 -9.953441 -9.942892 -9.939657 -9.936847 -9.936827 -9.929328 -9.929313 -9.910619 -0.920362 -0.883031 -0.878009 -0.874887 -0.865791 -0.809453 -0.747931 -0.737518 -0.712369 -0.703211 -0.659322 -0.631703 -0.609574 -0.579356 -0.561186 -0.546711 -0.520611 -0.465013 -0.461825 -0.445876 -0.426224 -0.425035 -0.404426 -0.401550 -0.392677 -0.384140 -0.383609 -0.361569 -0.359997 -0.354755 -0.352403 -0.348387 -0.347416 -0.342802 -0.342336 -0.339444 -0.337442 -0.334593 -0.328778 -0.328525 -0.326403 -0.305689 -0.297551 -0.253416 -0.243527 -0.120356 -0.094801 -0.076962 -0.074100 -0.063521 -0.058277 -0.042916 -0.036506 -0.034233 -0.011370 0.039831 0.044722 0.045271 0.058375 0.066072 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1.473773 22.246725 22.377799 22.474005 22.507362 22.550377 22.556376 22.577031 22.591362 22.605714 22.609020 22.629468 22.636448 22.669087 22.695518 22.763858 31.429565 31.439605 31.468563 31.477606 22.047469 22.047953 22.047439 22.047925 15.957707 15.955726 15.956754 15.946343 15.948582 15.946513 15.948457 15.953876 15.956511 15.955272 15.953161 15.955005 15.953947 15.955235 15.955919 1.606439 2.220820 2.246834 2.279285 2.090978 1.500948 1.539430 1.723101 1.475414 1.610574 1.406657 1.497641 1.499665 1.420538 1.508908 1.788186 1.230668 1.172658 1.194744 1.217115 1.270010 1.274179 1.240320 1.185393 0.937466 1.272185 1.171606 1.159254 1.480746 1.463058 1.506792 1.537636 2.008783 1.758273 1.706058 1.712486 1.674635 1.478806 1.464955 1.564204 1.437091 1.583278 1.599220 1.152998 1.249551 1.822657 1.815326 1.765473 1.561571 1.501156 1.873246 1.954204 1.904028 1.937479 2.091582 1.563358 2.024153 1.783852 1.515494 1.242991 1.129288 1.185160 1.914358 1.090401 1.334257 1.088772 1.306917 1.265160 1.430367 1.320978 1.520078 0.966266 1.806636 1.133058 1.616191 1.310467 1.620942 1.148489 1.559229 1.986372 1.772672 1.495332 1.097751 1.627564 1.419836 1.864754 1.387335 1.641084 1.689782 1.339851 1.540496 1.366719 1.794328 1.656522 1.632700 1.534966 2.066813 1.641345 2.110265 1.433426 2.095280 1.490285 2.059833 1.876414 1.574399 1.738641 1.717164 1.496247 1.652891 1.585615 1.790381 1.646972 1.653258 2.072086 2.040416 1.520594 1.906313 2.174721 1.782393 1.787852 1.903168 1.952648 2.108399 2.273386 2.253188 1.794504 1.991789 3.266181 2.263096 2.072661 2.024992 1.949132 1.915726 1.918105 1.919424 1.992272 2.201973 2.367336 2.205992 3.824827 3.868225 3.967415 4.184802 3.208186 3.122254 2.492417 3.156637 2.966518 3.396135 3.078709 3.170318 3.244654 3.029443 2.779774 2.841562 2.672635 2.933424 3.521957 2.974243 2.697494 2.895819 2.880425 2.875041 2.826849 3.118930 3.048445 3.686789 3.539849 3.656172 3.791760 3.406740 2.976605 57.422091 57.414441 57.415956 57.414248 57.408548 57.414372 57.410947 57.404603 57.412934 57.388480 57.377256 57.387001 57.390502 57.398950 57.383548 80.061222 80.059014 80.057327 80.058021 7.912187563789D+02 PT2625.800S Tue Mar 6 09:51:11 2018 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.059064 0.067022 0.059064 0.067079 0.071911 0.175974 0.175977 0.521976 -0.724088 -0.236492 -0.237747 -0.236501 -0.237859 -0.414036 -0.413979 -0.400916 -0.402168 0.469019 -0.818165 0.249813 0.253340 0.253428 0.249410 0.249430 0.246097 0.246148 0.230186 0.230216 0.246797 0.00000 -10.05398 -10.01814 -9.99623 -9.99620 -9.99375 -9.99373 -9.95344 -9.94289 -9.93966 -9.93685 -9.93683 -9.92933 -9.92931 -9.91062 -0.92036 -0.88303 -0.87801 -0.87489 -0.86579 -0.80945 -0.74793 -0.73752 -0.71237 -0.70321 -0.65932 -0.63170 -0.60957 -0.57936 -0.56119 -0.54671 -0.52061 -0.46501 -0.46183 -0.44588 -0.42622 -0.42504 -0.40443 -0.40155 -0.39268 -0.38414 -0.38361 -0.36157 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0.95287 0.99230 0.99738 1.02606 1.04503 1.06695 1.07117 1.08129 1.08804 1.10602 1.10628 1.13737 1.16213 1.19903 1.20169 1.22841 1.27110 1.30101 1.32184 1.35281 1.38896 1.41685 1.47377 22.24672 22.37780 22.47400 22.50736 22.55038 22.55638 22.57703 22.59136 22.60571 22.60902 22.62947 22.63645 22.66909 22.69552 22.76386 31.42957 31.43961 31.46856 31.47761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.06345 -14.06345 -14.06013 -14.06013 -10.05401 -10.05398 -10.01814 -9.99623 -9.99620 -9.99375 -9.99373 -9.95344 -9.94289 -9.93966 -9.93685 -9.93683 -9.92933 -9.92931 -9.91062 -0.92036 -0.88303 -0.87801 -0.87489 -0.86579 -0.80945 -0.74793 -0.73752 -0.71237 -0.70321 -0.65932 -0.63170 -0.60957 -0.57936 -0.56119 -0.54671 -0.52061 -0.46501 -0.46183 -0.44588 -0.42622 -0.42504 -0.40443 -0.40155 -0.39268 -0.38414 -0.38361 -0.36157 -0.36000 -0.35475 -0.35240 -0.34839 -0.34742 -0.34280 -0.34234 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0.94778 0.83172 0.18970 0.21601 0.11413 1.17453 0.81370 0.77794 0.32246 0.88758 0.83767 0.81897 0.16264 0.20172 0.22269 1.17452 0.81367 0.77703 0.33309 0.82056 0.83319 0.89027 0.21491 0.20502 0.15605 1.17453 0.81370 0.77794 0.32246 0.88826 0.83524 0.82073 0.16212 0.20443 0.22047 1.17452 0.81367 0.77703 0.33309 0.82029 0.83726 0.88646 0.21527 0.20182 0.15899 1.17437 0.81397 0.75089 0.56670 0.92838 0.92778 0.76054 0.09021 0.15548 0.23787 1.17437 0.81397 0.75089 0.56668 0.92858 0.92752 0.76061 0.09136 0.15280 0.23940 1.17439 0.81403 0.75157 0.56231 0.91852 0.93262 0.76183 0.10245 0.12909 0.23879 1.17439 0.81403 0.75158 0.56224 0.91834 0.93269 0.76191 0.10179 0.13111 0.23821 1.17445 0.81403 0.76070 0.39884 0.90612 0.91672 0.73948 -0.12269 -0.22875 0.20155 1.17419 0.81433 0.72343 0.73289 0.86721 0.93844 0.92937 0.14161 0.24607 0.23296 0.50701 0.24502 0.50534 0.24575 0.50534 0.24578 0.51484 0.24134 0.51485 0.24132 0.51501 0.24488 0.51501 0.24486 0.50947 0.26209 0.50943 0.26209 0.50518 0.24848 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.032357 0.040423 0.032339 0.040464 0.060301 0.189758 0.190031 0.513354 -0.694203 -0.219902 -0.218314 -0.219888 -0.218417 -0.406181 -0.406188 -0.385590 -0.386299 0.439533 -0.800493 0.247963 0.248912 0.248880 0.243815 0.243837 0.240117 0.240132 0.228446 0.228476 0.246340 0.00000 -2.25896555e+00 2.28382993e-02 1.50619441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7417 0.0580 3.8284 6.9012 -114.5170 -116.1441 -120.8288 -0.1504 -4.7883 -0.0723 2.6463 1.0192 -3.6655 -0.1504 -4.7883 -0.0723 -155.0952 -2.9638 29.8344 -42.1727 -2.0524 -36.7781 10.0234 -1.0973 14.1122 0.8229 -4335.7966 -1288.7743 -1043.1667 -8.0144 -112.3732 -9.4843 -1.0764 23.6954 6.2750 -1013.0692 -913.5858 -446.7573 1.5577 -43.8573 0.7690 0 -795.3961839 9.618E-9 2.176E-5 1.9674362,0.7577621,-2.7251983,-0.1117915,-3.5599833,-0.05374 C01 [X(C15H10N4)] -2.2589655 0.0228383 1.5061944 @ 0.000010801 0.000023565 0.000012113 -0.000014706 0.000015076 -0.000023035 0.000008997 -0.000023952 0.000015962 -0.000012393 -0.000015338 -0.000022886 0.000062445 0.000004188 -0.000008108 -0.000046493 -0.000045572 0.000029650 -0.000048585 0.000045684 0.000024137 -0.000055393 0.000002090 -0.000007400 -0.000035660 -0.000003757 -0.000006711 0.000008253 -0.000039434 -0.000044132 0.000045114 -0.000035108 0.000008285 0.000012279 0.000045649 -0.000046176 0.000037613 0.000031221 0.000015455 0.000008117 -0.000009341 0.000030307 0.000007662 0.000009197 0.000032069 0.000008181 -0.000018074 -0.000010657 0.000010774 0.000015266 -0.000018055 -0.000008123 0.000002036 -0.000008887 0.000015761 0.000000844 0.000014133 -0.000011622 0.000001866 0.000003439 0.000004737 -0.000002996 0.000002093 0.000007482 0.000002506 0.000004287 -0.000007205 -0.000010449 -0.000006260 -0.000005354 0.000009835 -0.000006590 -0.000001389 -0.000005017 0.000004125 -0.000000897 0.000004006 0.000005098 -0.000003576 0.000004452 -0.000000627 -0.000002576 -0.000004478 -0.000005631 0.000005757 -0.000003964 0.000014003 236.18729999999988 AuxInfo=1/0/N:19,9,16,17,14,15,10,11,12,13,18,8,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCC3CC2C2C2C2C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s8;s8;s14;s15;s16s17;s18;s9;s9;s9;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000263742 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:19,9,16,17,14,15,10,11,12,13,18,8,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCC3CC2C2C2C2C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s8;s8;s14;s15;s16s17;s18;s9;s9;s9;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1089.inp" -scrdir="/scratch/" chk=000263742-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 000263742 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000061 0.000022 0.041625 0.007727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232708e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.2069140963 210 496 210 64 64 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 29 29 29 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 0 236.18729999999988 AuxInfo=1/0/N:19,9,16,17,14,15,10,11,12,13,18,8,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCC3CC2C2C2C2C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s8;s8;s14;s15;s16s17;s18;s9;s9;s9;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.424392 0.000000 4.073607 5.987318 0.000000 5.987348 3.994757 4.424357 0.000000 3.663168 3.702603 3.663101 3.702697 0.000000 2.644443 2.645014 3.684589 3.667743 1.569759 0.000000 3.684782 3.667787 2.644433 2.645008 1.569691 1.616222 0.000000 4.977330 3.764747 4.977310 3.764943 1.510289 2.646139 2.646060 0.000000 3.654141 5.033593 3.653969 5.033615 1.529890 2.642599 2.642490 2.554547 0.000000 1.193016 3.488949 3.666742 4.895103 2.599885 1.451531 2.622427 3.880281 2.962257 0.000000 3.497756 1.192968 4.905816 3.609334 2.621436 1.452188 2.608414 3.023554 3.911703 2.436620 0.000000 3.666901 4.895125 1.193015 3.488889 2.599817 2.622314 1.451520 3.880228 2.962104 2.951265 3.809189 0.000000 4.905906 3.609305 3.497786 1.192966 2.621450 2.608355 1.452185 3.023587 3.911662 3.809204 2.904813 2.436617 0.000000 5.321977 3.608279 6.186267 4.772373 2.538555 3.226952 3.789331 1.416154 3.376198 4.309282 3.170617 5.076964 4.140744 0.000000 6.186313 4.772006 5.322082 3.608402 2.538563 3.789329 3.226829 1.416104 3.376247 5.076997 4.140587 4.309273 3.170572 2.441617 0.000000 6.718503 4.505148 7.419614 5.478988 3.832381 4.584858 4.995288 2.450515 4.592453 5.709860 4.336133 6.307393 5.086318 1.409566 2.815611 0.000000 7.419590 5.478579 6.718656 4.505451 3.832367 4.995288 4.584786 2.450448 4.592445 6.307391 5.086158 5.709893 4.336200 2.815524 1.409586 2.433025 0.000000 7.673856 5.383046 7.673948 5.383424 4.364572 5.344230 5.344192 2.857743 5.120405 6.598734 5.189608 6.598751 5.189726 2.463830 2.463881 1.419042 1.419025 0.000000 9.144477 6.574856 9.144659 6.575348 5.881896 6.823819 6.823820 4.374713 6.590547 8.078343 6.545531 8.078425 6.545722 3.855544 3.855682 2.555833 2.555972 1.517327 0.000000 3.042008 5.393055 3.042925 5.393662 2.211378 2.799673 2.800096 3.522210 1.102833 2.626351 4.215165 2.627159 4.215712 4.342238 4.342776 5.625805 5.626186 6.195855 7.677866 0.000000 3.826883 5.203859 4.680966 5.848730 2.161379 3.101704 3.536003 2.797757 1.103646 3.270839 4.177780 3.995332 4.757730 3.155891 3.783672 4.309734 4.786908 5.031390 6.434553 1.790738 0.000000 4.680592 5.848762 3.825103 5.203276 2.161365 3.535784 3.100732 2.798488 1.103627 3.994985 4.757713 3.269261 4.177043 3.784743 3.156603 4.788259 4.310697 5.032654 6.435930 1.790734 1.785020 0.000000 4.723880 3.277896 6.328297 5.304282 2.754909 3.020331 4.019626 2.183984 3.461378 3.833552 2.872170 5.248104 4.571025 1.096455 3.439543 2.170819 3.911918 3.450595 4.725666 4.272250 3.040917 4.125774 0.000000 6.328552 5.303989 4.724189 3.277904 2.755055 4.019717 3.020306 2.183998 3.461576 5.248291 4.570944 3.833699 2.872119 3.439581 1.096440 3.911989 2.170790 3.450592 4.725773 4.273352 4.124903 3.041256 4.353012 0.000000 7.210516 4.854195 8.346842 6.395456 4.705231 5.276145 5.903447 3.439182 5.394365 6.281671 4.865686 7.229538 6.023382 2.169288 3.911666 1.096080 3.429159 2.177939 2.760425 6.391226 4.946229 5.676550 2.488238 5.008060 0.000000 8.346888 6.395060 7.210791 4.854534 4.705252 5.903477 5.276121 3.439126 5.394381 7.229585 6.023247 6.281786 4.865797 3.911579 2.169312 3.429130 1.096079 2.177873 2.760580 6.391860 5.675121 4.947074 5.007988 2.488206 4.339306 0.000000 9.800262 7.452771 9.420749 6.956570 6.370732 7.465708 7.269192 4.897760 6.960007 8.730188 7.329145 8.422003 6.965261 4.614281 4.113220 3.430770 2.722516 2.180294 1.103848 8.050522 6.868176 6.632754 5.560320 4.808299 3.756612 2.517728 0.000000 9.421244 6.959698 9.799672 7.454787 6.370515 7.270295 7.466031 4.897691 6.958498 8.422778 6.967565 8.729931 7.330340 4.113992 4.613441 2.723798 3.429603 2.180241 1.103878 8.048946 6.629791 6.867275 4.809633 5.559026 2.520395 3.754704 1.788154 0.000000 9.548282 6.507129 9.550093 6.509966 6.360488 7.129267 7.130141 4.861747 7.258243 8.444867 6.653896 8.446287 6.655751 4.341596 4.343815 3.079721 3.082810 2.172209 1.107187 8.315562 7.173268 7.175439 5.168161 5.171393 3.188867 3.194131 1.780349 1.780296 0.000000 C15H10N4 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 0 236.18729999999988 AuxInfo=1/0/N:19,9,16,17,14,15,10,11,12,13,18,8,5,6,7,1,2,3,4/E:(3,4)(5,6)(7,8,9,10)(14,15)(16,17,18,19)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.3,12.3,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCC3CC2C2C2C2C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s6;s2s6;s3s7;s4s7;s8;s8;s14;s15;s16s17;s18;s9;s9;s9;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6611549 0.2678032 0.2523394 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= 47400 LenC2= 8222 LenP2D= 27657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.92D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -795.098039142418 -794.750769515281 0.347269627137 -795.198421625188 -0.447652109906 -795.393692689991 -0.195271064804 -795.394933084904 -0.001240394913 -795.396135304414 -0.001202219510 -795.396252162493 -0.000116858079 -795.396264437826 -0.000012275333 -795.396268063332 -0.000003625506 -795.396184028885 0.000084034447 -795.396183887596 0.000000141289 -795.396184191035 -0.000000303439 -795.396184512931 -0.000000321897 -795.396184553408 -0.000000040477 -795.396184553649 -0.000000000241 -795.396184554144 -0.000000000494 -795.396184554236 -0.000000000092 -795.396184554252 -0.000000000016 -795.396184554 18 7.912187594424e+02 -4.342496838258e+03 1.507674980165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138713. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.04D-14 1.11D-09 XBig12= 3.74D+02 1.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.04D-14 1.11D-09 XBig12= 2.27D+02 2.69D+00. 87 vectors produced by pass 2 Test12= 1.04D-14 1.11D-09 XBig12= 3.03D+00 2.00D-01. 87 vectors produced by pass 3 Test12= 1.04D-14 1.11D-09 XBig12= 2.52D-03 7.14D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.11D-09 XBig12= 8.85D-07 9.10D-05. 21 vectors produced by pass 5 Test12= 1.04D-14 1.11D-09 XBig12= 1.83D-10 1.39D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.11D-09 XBig12= 3.92D-14 2.24D-08. 1 vectors produced by pass 7 Test12= 1.04D-14 1.11D-09 XBig12= 1.23D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.264 0.005 164.486 -21.462 0.000 133.158 392.144 0.011 350.314 -78.044 0.001 260.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2209S Tue Mar 6 10:00:43 2018 -14.06345 -14.06345 -14.06013 -14.06013 -10.05401 -10.05398 -10.01814 -9.99623 -9.99620 -9.99375 -9.99373 -9.95344 -9.94289 -9.93966 -9.93685 -9.93683 -9.92933 -9.92931 -9.91062 -0.92036 -0.88303 -0.87801 -0.87489 -0.86579 -0.80945 -0.74793 -0.73752 -0.71237 -0.70321 -0.65932 -0.63170 -0.60957 -0.57936 -0.56119 -0.54671 -0.52061 -0.46501 -0.46183 -0.44588 -0.42622 -0.42504 -0.40443 -0.40155 -0.39268 -0.38414 -0.38361 -0.36157 -0.36000 -0.35475 -0.35240 -0.34839 -0.34742 -0.34280 -0.34234 -0.33944 -0.33744 -0.33459 -0.32878 -0.32853 -0.32640 -0.30569 -0.29755 -0.25342 -0.24353 -0.12036 -0.09480 -0.07696 -0.07410 -0.06352 -0.05828 -0.04292 -0.03651 -0.03423 -0.01137 0.03983 0.04472 0.04527 0.05837 0.06607 0.07382 0.08902 0.10580 0.11326 0.11576 0.12090 0.12932 0.13480 0.14095 0.14100 0.15310 0.15479 0.16723 0.17552 0.17734 0.17837 0.18677 0.20023 0.20869 0.22240 0.22834 0.23103 0.23965 0.25059 0.25781 0.26167 0.27293 0.27951 0.28320 0.29960 0.30552 0.31069 0.31849 0.32132 0.32279 0.33606 0.33758 0.35354 0.35722 0.35935 0.36785 0.37372 0.37585 0.37926 0.38939 0.39927 0.40434 0.40716 0.41865 0.42391 0.44737 0.44868 0.45853 0.46514 0.48413 0.49653 0.50216 0.50673 0.52020 0.52220 0.52414 0.54608 0.56290 0.56849 0.57923 0.60240 0.60282 0.60983 0.62173 0.64726 0.64814 0.65635 0.67067 0.68338 0.68468 0.70723 0.74107 0.74814 0.75652 0.78407 0.78830 0.80445 0.81149 0.86237 0.87644 0.89600 0.92346 0.92611 0.94528 0.95287 0.99229 0.99738 1.02605 1.04503 1.06695 1.07117 1.08129 1.08804 1.10602 1.10628 1.13736 1.16213 1.19903 1.20169 1.22841 1.27110 1.30102 1.32184 1.35281 1.38895 1.41685 1.47377 22.24672 22.37780 22.47400 22.50736 22.55038 22.55638 22.57703 22.59136 22.60571 22.60902 22.62947 22.63645 22.66909 22.69552 22.76386 31.42957 31.43961 31.46856 31.47761 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.032350 0.040442 0.032345 0.040445 0.060261 0.189840 0.189961 0.513366 -0.694179 -0.219900 -0.218358 -0.219898 -0.218366 -0.406191 -0.406181 -0.385611 -0.386262 0.439515 -0.800492 0.247960 0.248910 0.248878 0.243820 0.243834 0.240120 0.240124 0.228447 0.228476 0.246342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C C C C C C C C 0.032350 0.040442 0.032345 0.040445 0.060261 0.189840 0.189961 0.513366 0.051569 -0.219900 -0.218358 -0.219898 -0.218366 -0.162371 -0.162347 -0.145491 -0.146138 0.439515 -0.097227 0.00000 -2.24901118e+00 -2.35736688e-04 -1.52121646e+00 2.21263975e+02 5.38971536e-03 1.64486063e+02 -2.14617425e+01 -3.91287055e-04 1.33158376e+02 -13.7453 -7.4070 -0.0005 0.0003 0.0006 4.5266 9.2115 45.5963 54.7504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5965 45.5896 54.7502 67.5106 87.5671 93.6135 107.7147 125.8129 128.7682 143.9420 161.5499 200.1716 217.9860 219.8898 250.0370 272.6756 329.5478 357.9307 375.8898 403.2821 405.6263 428.3262 430.1612 454.8499 484.8704 496.1564 548.6153 571.2734 576.2568 584.3942 625.9330 666.6845 681.6916 727.5819 735.4898 775.5045 825.1849 837.7675 850.1570 956.4186 970.6239 977.9883 989.1816 1010.8350 1048.2975 1048.9856 1061.8097 1063.4190 1131.2934 1150.8287 1198.1110 1213.3469 1225.8088 1240.0613 1309.0940 1313.2557 1364.1803 1399.9769 1403.4337 1407.9571 1459.3969 1469.4351 1470.2005 1472.5243 1509.7027 1579.3390 1622.7550 2195.1235 2200.7872 2203.3050 2206.3029 2980.5676 2998.8844 3062.9066 3090.5099 3097.9940 3104.4091 3123.2433 3124.4252 3143.9601 3149.5805 1.0384 4.3567 5.4808 6.6540 11.2280 7.8050 12.7290 7.3591 9.3666 6.3408 2.2387 1.9754 3.0053 4.6862 4.0496 5.7991 3.4482 4.0184 4.3916 6.8867 2.8806 11.3194 11.0520 11.1614 12.3641 4.2584 4.6578 5.5900 12.3619 6.1630 6.4371 9.3053 4.3633 3.1145 9.9525 4.3018 1.4779 3.7894 1.2471 1.3123 7.1284 1.4881 1.4052 3.2346 4.6049 1.5791 1.6243 1.9627 1.3204 7.0927 1.1093 9.3498 3.0211 8.8516 4.6496 1.2894 5.5495 1.2183 1.1818 3.1413 1.0457 1.0694 1.0951 1.0557 2.6326 6.0603 6.3312 12.6591 12.6361 12.6468 12.6328 1.0385 1.0357 1.0953 1.1001 1.0999 1.1009 1.0875 1.0878 1.0964 1.0976 0.0000 0.0053 0.0097 0.0179 0.0507 0.0403 0.0870 0.0686 0.0915 0.0774 0.0344 0.0466 0.0841 0.1335 0.1492 0.2540 0.2206 0.3033 0.3656 0.6599 0.2792 1.2236 1.2049 1.3605 1.7126 0.6176 0.8260 1.0748 2.4186 1.2401 1.4859 2.4368 1.1947 0.9714 3.1720 1.5243 0.5929 1.5670 0.5311 0.7073 3.9568 0.8386 0.8101 1.9473 2.9816 1.0238 1.0790 1.3077 0.9957 5.5345 0.9382 8.1101 2.6746 8.0197 4.6947 1.3102 6.0848 1.4069 1.3714 3.6689 1.3122 1.3605 1.3946 1.3486 3.5352 8.9063 9.8230 35.9394 36.0596 36.1727 36.2308 5.4358 5.4878 6.0541 6.1905 6.2195 6.2513 6.2503 6.2564 6.3853 6.4151 0.6724 0.0645 0.4808 0.2366 1.3166 0.0136 1.7300 4.2537 6.3044 4.6042 1.5145 0.2326 2.0228 2.4985 1.3596 0.2771 0.1434 0.4169 2.1256 0.4054 0.0227 0.0950 0.1319 0.0116 0.0000 7.0076 6.5731 11.8679 1.8901 7.2011 3.3548 2.0602 13.3542 5.5719 12.8498 1.4659 39.4721 0.2580 0.3303 0.5676 5.1745 0.1822 0.1373 6.4820 14.9903 18.1462 19.1403 16.9910 5.5745 4.1387 3.2963 0.7157 2.2638 8.0171 30.6707 2.2590 1.1993 14.1556 15.6225 5.6049 13.6545 2.2753 15.6313 13.3082 22.6982 0.0027 12.5286 3.6099 1.0231 7.8981 1.3368 24.3407 3.6014 18.6313 15.4147 4.5074 13.5378 0.0430 20.7769 22.3930 0.5528 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 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