Gaussian 09 GINC-KIMIK2028 CBGUSER 000198917 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.22699999999986 0 1 AuxInfo=1/0/N:13,15,16,19,18,11,12,17,14,9,6,8,7,10,5,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:31SO1O1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s5s6;s4s8;s4s5;s6;s7;s1;s4;s11;s12s15;s10;s14;s17s18;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32403.inp" -scrdir="/scratch/" chk=000198917.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198917 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 5 5 6 6 6 7 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 2 3 7 13 9 10 14 8 10 7 8 11 12 9 20 17 15 21 16 22 23 24 25 18 26 16 27 28 19 29 19 30 31 1.4567 1.4476 1.7427 1.7624 1.3992 1.4403 1.3978 1.3953 1.3607 1.399 1.4721 1.4101 1.4039 1.4061 1.073 1.4294 1.3932 1.092 1.394 1.0993 1.0958 1.1002 1.0979 1.3701 1.0912 1.4008 1.0908 1.0886 1.3666 1.0915 1.4355 1.0899 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 9 9 10 8 7 7 8 1 1 6 5 5 6 4 4 8 4 4 5 6 6 15 7 7 16 1 1 1 23 23 24 4 4 18 11 11 16 12 12 15 10 10 19 14 14 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 7 13 7 13 13 10 14 14 10 8 11 11 6 12 12 6 9 9 8 20 20 5 17 17 15 21 21 16 22 22 23 24 25 24 25 25 18 26 26 16 27 27 15 28 28 19 29 29 19 30 30 18 31 31 118.6324 107.329 107.0482 111.8758 107.8804 102.8308 107.1831 131.0049 121.8103 106.35 123.3693 119.75 116.8773 124.8436 115.8418 119.2895 119.8138 111.1275 129.0246 105.7321 123.9155 130.3311 109.5871 118.2572 132.1556 120.3667 119.2781 120.338 121.0035 119.6275 119.3621 113.3727 111.5211 113.1878 105.2702 107.1047 105.7773 118.2726 117.8085 123.9173 120.0035 119.9973 119.9973 119.5764 120.2202 120.1978 119.1834 117.5572 123.2576 121.3377 120.1697 118.4914 121.137 120.8506 118.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 13 13 2 2 2 3 3 3 7 7 7 10 10 14 14 9 9 14 14 9 9 10 10 10 10 8 8 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 5 5 6 6 4 4 5 5 6 6 21 21 7 7 22 22 4 4 26 26 11 11 27 27 10 10 29 29 14 14 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 8 8 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 6 12 6 12 6 12 23 24 25 23 24 25 23 24 25 8 20 8 20 5 17 5 17 18 26 18 26 6 9 4 17 1 12 1 12 5 9 5 9 15 21 15 21 16 22 16 22 4 20 4 20 19 29 19 29 16 27 16 27 15 28 15 28 19 30 19 30 12 28 12 28 18 31 18 31 17 31 17 31 -163.569 14.5881 -31.7944 146.3627 83.7223 -98.1206 -65.3709 53.2386 172.374 165.9044 -75.4861 43.6493 47.5444 166.1539 -74.7107 0.7252 179.2006 -178.7953 -0.32 0.1477 -179.9739 179.7219 -0.3997 179.9809 0.4157 0.5199 -179.0453 179.5264 1.4639 -0.9648 179.1796 -0.3857 -178.4839 178.9159 0.8177 126.3878 -55.9387 -52.9325 124.741 -0.0725 -178.566 179.2736 0.7801 -179.5325 -0.4965 -1.2667 177.7693 -1.3661 -179.7064 -179.2021 2.4576 0.0748 179.5999 179.9203 -0.5545 -0.2492 -179.75 178.2283 -1.2725 0.9502 -179.9083 -178.0884 1.0531 -0.3237 -179.9112 179.2129 -0.3746 -0.1847 -179.3264 179.3161 0.1744 0.1134 179.7857 -179.3831 0.2891 0.0102 -179.6711 179.6044 -0.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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= 10153 NPrTT= 51794 LenC2= 9048 LenP2D= 29357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.09D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00664 0.00943 0.01504 0.01584 0.01710 0.01725 0.01877 0.01889 0.01946 0.02048 0.02073 0.02083 0.02103 0.02120 0.02130 0.02146 0.02169 0.02197 0.02277 0.02380 0.03485 0.03723 0.04391 0.06567 0.06776 0.08522 0.09341 0.11872 0.12692 0.14130 0.15485 0.15942 0.15992 0.16000 0.16001 0.16003 0.16006 0.16016 0.16101 0.16192 0.16759 0.19947 0.21995 0.22008 0.22379 0.22599 0.22818 0.24455 0.24605 0.24776 0.25041 0.25392 0.25976 0.28279 0.33624 0.33864 0.34008 0.34213 0.34603 0.34638 0.34676 0.34731 0.34746 0.34825 0.34988 0.35121 0.35869 0.37542 0.39422 0.39723 0.40405 0.41433 0.42669 0.43018 0.44218 0.44645 0.45068 0.45568 0.46623 0.48292 0.49431 0.51264 0.51544 0.53537 0.92844 0.99857 RFO step: Lambda=-5.98627019D-07. 1 2 3 0.00210516 0.00000281 0.00000000 0.00000216 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D75 D76 D77 D78 D79 3.09389 3.10096 3.65279 3.61198 2.63401 2.72257 2.62836 2.65641 2.56207 2.68415 2.79279 2.69986 2.65656 2.66708 2.05924 2.69007 2.65885 2.06719 2.66614 2.07159 2.07552 2.07688 2.07566 2.62067 2.06387 2.67260 2.06969 2.06847 2.63702 2.06465 2.71856 2.06533 2.06753 2.06257 1.84964 1.85950 1.96800 1.88211 1.82520 1.86919 2.28535 2.12862 1.84597 2.23412 2.01288 2.03618 2.18109 1.94078 2.16082 2.07701 1.93750 2.26676 1.84690 2.16084 2.27452 1.92518 2.06632 2.29168 2.13004 2.03629 2.11686 2.07820 2.07566 2.12917 1.85554 1.82345 1.87560 1.95892 1.97282 1.96540 2.07703 2.04267 2.16349 2.10260 2.08576 2.09482 2.08100 2.09248 2.10964 2.08471 2.06168 2.13679 2.10605 2.07389 2.10325 2.10360 2.09583 2.08375 3.02465 -0.08417 -0.97656 2.19780 1.06357 -2.04525 -0.89252 1.18216 -3.00956 -3.12319 -1.04851 1.04296 1.06149 3.13617 -1.05555 -0.00123 3.09826 -3.13577 -0.03628 -0.00354 3.13775 3.13177 -0.01012 3.14070 0.00050 0.00705 -3.13315 -3.08924 -0.00764 0.00673 -3.13451 0.07481 -3.10356 -3.06319 0.04163 -2.73582 0.47877 0.40213 -2.66647 -0.03551 3.10715 3.10925 -0.03127 3.09236 -0.03045 -0.01691 -3.13973 0.00549 -3.09021 3.07870 -0.01700 0.00637 -3.13792 -3.13560 0.00329 0.00562 -3.13155 -3.13709 0.00892 -0.01583 3.13722 3.10638 -0.02376 -0.00033 -3.14131 3.13977 -0.00121 0.02122 -3.13195 -3.12482 0.00520 0.00000 3.14000 -3.13878 0.00122 -0.00320 3.13997 3.13776 -0.00225 0.00009 -0.00001 0.00006 -0.00002 0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00009 0.00011 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00005 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00011 0.00000 -0.00004 -0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00019 0.00001 0.00018 -0.00017 0.00011 0.00006 0.00005 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00008 0.00007 -0.00008 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00006 0.00006 0.00010 0.00010 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00008 -0.00006 -0.00007 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00007 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00005 0.00000 0.00001 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00075 -0.00022 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 -0.00006 0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00006 0.00022 0.00022 -0.00023 -0.00036 0.00005 -0.00004 -0.00001 -0.00006 0.00001 -0.00003 0.00001 0.00009 -0.00017 0.00008 -0.00014 0.00009 0.00005 -0.00009 -0.00004 0.00014 0.00002 0.00002 -0.00004 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0.00003 0.00046 -0.00003 0.00000 -0.00005 -0.00014 -0.00002 0.00010 -0.00004 0.00005 0.00000 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00008 0.00001 0.00000 0.00008 -0.00001 -0.00004 0.00001 0.00000 0.00025 -0.00008 0.00066 -0.00007 -0.00020 -0.00063 0.00000 0.00005 -0.00005 0.00024 -0.00009 -0.00007 0.00016 -0.00005 0.00001 0.00003 -0.00008 -0.00031 0.00037 0.00020 -0.00007 -0.00012 -0.00014 0.00006 0.00007 0.00004 0.00013 -0.00017 0.00004 0.00005 -0.00009 0.00042 0.00035 -0.00059 -0.00013 0.00000 -0.00002 0.00001 0.00004 -0.00006 0.00004 -0.00014 0.00010 -0.00007 -0.00002 0.00009 0.00001 0.00004 -0.00005 0.00003 -0.00009 0.00006 -0.00006 -0.00002 0.00009 0.00074 0.00099 0.00095 0.00120 0.00029 0.00054 -0.00224 -0.00204 -0.00216 -0.00284 -0.00264 -0.00276 -0.00234 -0.00213 -0.00226 0.00050 0.00079 0.00052 0.00081 -0.00078 -0.00010 -0.00079 -0.00011 0.00022 -0.00022 0.00023 -0.00020 -0.00011 -0.00038 0.00070 -0.00009 0.00049 0.00021 0.00023 -0.00005 0.00050 0.00087 0.00077 0.00114 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0.00011 -0.00001 0.00006 -0.00006 0.00004 -0.00011 0.00007 -0.00007 -0.00004 0.00011 0.00229 0.00259 0.00281 0.00311 0.00178 0.00208 -0.00152 -0.00119 -0.00138 -0.00229 -0.00197 -0.00216 -0.00174 -0.00142 -0.00161 -0.00037 0.00008 0.00036 0.00082 0.00020 0.00039 -0.00045 -0.00026 -0.00057 -0.00077 0.00026 0.00005 0.00003 -0.00031 0.00006 -0.00016 0.00127 0.00093 0.00044 0.00010 -0.00101 -0.00056 -0.00017 0.00028 0.00021 0.00022 -0.00052 -0.00051 -0.00065 -0.00041 -0.00035 -0.00011 0.00043 -0.00006 0.00001 -0.00049 0.00011 0.00013 0.00035 0.00036 -0.00026 -0.00020 -0.00027 -0.00022 0.00030 0.00028 0.00005 0.00003 -0.00011 -0.00010 0.00011 0.00012 0.00000 0.00001 -0.00006 -0.00004 0.00003 0.00011 0.00002 0.00010 -0.00004 -0.00011 -0.00004 -0.00012 3.09393 3.10083 3.65329 3.61181 2.63406 2.72244 2.62842 2.65649 2.56213 2.68412 2.79327 2.69981 2.65651 2.66705 2.05912 2.69003 2.65896 2.06716 2.66623 2.07159 2.07558 2.07689 2.07569 2.62069 2.06387 2.67251 2.06970 2.06847 2.63710 2.06464 2.71852 2.06534 2.06752 2.06296 1.84949 1.86038 1.96815 1.88168 1.82421 1.86924 2.28537 2.12856 1.84616 2.23405 2.01278 2.03635 2.18113 1.94062 2.16093 2.07678 1.93728 2.26719 1.84701 2.16073 2.27454 1.92506 2.06641 2.29172 2.13006 2.03642 2.11670 2.07819 2.07576 2.12907 1.85609 1.82399 1.87491 1.95876 1.97277 1.96529 2.07704 2.04272 2.16343 2.10265 2.08559 2.09493 2.08092 2.09246 2.10975 2.08470 2.06175 2.13674 2.10609 2.07377 2.10333 2.10353 2.09579 2.08386 3.02694 -0.08158 -0.97375 2.20091 1.06535 -2.04317 -0.89404 1.18097 -3.01095 -3.12548 -1.05048 1.04080 1.05975 3.13475 -1.05716 -0.00160 3.09834 -3.13541 -0.03546 -0.00334 3.13814 3.13132 -0.01039 3.14014 -0.00028 0.00731 -3.13310 -3.08921 -0.00795 0.00679 -3.13467 0.07608 -3.10263 -3.06275 0.04173 -2.73683 0.47821 0.40196 -2.66619 -0.03530 3.10737 3.10873 -0.03178 3.09171 -0.03086 -0.01727 -3.13984 0.00592 -3.09028 3.07871 -0.01749 0.00648 -3.13780 -3.13526 0.00365 0.00536 -3.13175 -3.13736 0.00871 -0.01554 3.13750 3.10643 -0.02372 -0.00044 -3.14141 3.13988 -0.00109 0.02122 -3.13193 -3.12488 0.00516 0.00003 3.14011 -3.13876 0.00132 -0.00324 3.13986 3.13772 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000041 0.009597 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.411164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 5 5 6 6 6 7 8 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 2 3 7 13 9 10 14 8 10 7 8 11 12 9 20 17 15 21 16 22 23 24 25 18 26 16 27 28 19 29 19 30 31 1.6372 1.641 1.933 1.9114 1.3939 1.4407 1.3909 1.4057 1.3558 1.4204 1.4779 1.4287 1.4058 1.4114 1.0897 1.4235 1.407 1.0939 1.4109 1.0962 1.0983 1.099 1.0984 1.3868 1.0922 1.4143 1.0952 1.0946 1.3954 1.0926 1.4386 1.0929 1.0941 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 7 9 9 10 8 7 7 8 1 1 6 5 5 6 4 4 8 4 4 5 6 6 15 7 7 16 1 1 1 23 23 24 4 4 18 11 11 16 12 12 15 10 10 19 14 14 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 7 13 7 13 13 10 14 14 10 8 11 11 6 12 12 6 9 9 8 20 20 5 17 17 15 21 21 16 22 22 23 24 25 24 25 25 18 26 26 16 27 27 15 28 28 19 29 29 19 30 30 18 31 31 118.1765 105.9764 106.5416 112.7578 107.8368 104.5761 107.0967 130.9412 121.9609 105.7665 128.0057 115.3294 116.6646 124.9673 111.1985 123.8059 119.0038 111.0107 129.8758 105.8197 123.8069 130.3202 110.3046 118.3916 131.3037 122.0421 116.6706 121.2872 119.0719 118.9263 121.9927 106.3148 104.4761 107.4639 112.238 113.0341 112.6094 119.0052 117.0361 123.9587 120.47 119.5053 120.0242 119.2327 119.8905 120.8734 119.4448 118.1257 122.4293 120.6677 118.8249 120.5074 120.5276 120.0823 119.3901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 2 2 3 3 13 13 2 2 2 3 3 3 7 7 7 10 10 14 14 9 9 14 14 9 9 10 10 10 10 8 8 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 5 5 6 6 4 4 5 5 6 6 21 21 7 7 22 22 4 4 26 26 11 11 27 27 10 10 29 29 14 14 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 8 8 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 6 12 6 12 6 12 23 24 25 23 24 25 23 24 25 8 20 8 20 5 17 5 17 18 26 18 26 6 9 4 17 1 12 1 12 5 9 5 9 15 21 15 21 16 22 16 22 4 20 4 20 19 29 19 29 16 27 16 27 15 28 15 28 19 30 19 30 12 28 12 28 18 31 18 31 17 31 17 173.2995 -4.8228 -55.953 125.9247 60.9382 -117.1841 -51.1377 67.7327 -172.4351 -178.9455 -60.0751 59.757 60.8189 179.6893 -60.4786 -0.0703 177.5172 -179.6663 -2.0788 -0.203 179.7798 179.4373 -0.5799 179.9489 0.0284 0.4041 -179.5165 -177.0006 -0.438 0.3856 -179.5942 4.2861 -177.8208 -175.5077 2.3854 -156.7511 27.4313 23.0404 -152.7772 -2.0347 178.0268 178.1471 -1.7914 177.179 -1.7449 -0.9692 -179.8931 0.3146 -177.0561 176.3966 -0.974 0.3647 -179.7898 -179.6568 0.1887 0.3221 -179.4244 -179.7421 0.5113 -0.9071 179.7492 177.9823 -1.3613 -0.0192 -179.9838 179.8955 -0.0692 1.2157 -179.4473 -179.039 0.298 0.0 179.9087 -179.8386 0.0701 -0.1834 179.9073 179.7807 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:13,15,16,19,18,11,12,17,14,9,6,8,7,10,5,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:31SO1O1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s5s6;s4s8;s4s5;s6;s7;s1;s4;s11;s12s15;s10;s14;s17s18;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456727 0.000000 1.447570 2.497690 0.000000 4.543789 5.978823 3.784172 0.000000 4.295604 5.571936 3.733453 2.289136 0.000000 2.789326 3.895039 3.161650 3.682315 2.481213 0.000000 1.742734 2.582927 2.648113 4.522530 3.622866 1.399016 0.000000 3.210709 4.569297 2.970739 2.236532 1.395315 1.472093 2.527819 0.000000 3.423079 4.879462 3.035229 1.399240 2.310530 2.598277 3.302540 1.406146 0.000000 4.959773 6.319326 4.136177 1.440346 1.360697 3.601774 4.643186 2.206202 2.285447 0.000000 4.076891 4.987868 4.539206 4.574478 3.011699 1.410057 2.429664 2.456037 3.648403 4.246458 0.000000 2.672230 2.811674 3.821317 5.884841 4.782833 2.418631 1.403864 3.795274 4.645488 5.921753 2.785566 0.000000 1.762374 2.594872 2.601536 4.602174 5.044250 3.527690 2.739929 3.742096 3.372769 5.451690 4.744538 3.564163 0.000000 5.549067 6.954809 4.685680 1.397756 3.610242 5.034089 5.775346 3.616117 2.545207 2.480065 5.933921 7.152710 5.347980 0.000000 4.547384 5.106151 5.305245 5.920066 4.343726 2.432217 2.808629 3.748820 4.891601 5.616856 1.393245 2.415184 5.252658 7.274010 0.000000 3.992350 4.190929 5.016388 6.478866 5.083469 2.806562 2.435167 4.276708 5.302426 6.336635 2.419772 1.393980 4.762567 7.808572 1.400815 0.000000 6.262439 7.578397 5.281528 2.463208 2.550612 4.969042 6.016094 3.621105 3.625169 1.429444 5.481938 7.271065 6.788292 2.854761 6.837286 7.633272 0.000000 6.676546 8.054913 5.664936 2.375914 4.144650 6.019704 6.859827 4.550734 3.729498 2.806006 6.805308 8.235870 6.645798 1.370067 8.184875 8.823888 2.440776 0.000000 6.987061 8.333299 5.923184 2.778753 3.728621 5.992987 6.963505 4.553488 4.155405 2.411656 6.612396 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1.17441 0.81406 0.77789 0.30167 0.93270 0.82748 0.79836 -0.01536 0.15918 0.06446 1.17437 0.81393 0.75657 0.55077 0.94244 0.92683 0.75325 0.09555 0.12703 0.21664 1.17437 0.81398 0.75346 0.54346 0.92495 0.95396 0.74113 0.07260 0.05680 0.21386 1.17410 0.81416 0.72421 0.78190 0.96381 0.97156 0.85260 0.20190 0.25426 0.09984 1.17433 0.81427 0.76145 0.44924 0.85392 0.84447 0.90971 0.02668 0.19374 0.14470 1.17441 0.81408 0.75900 0.52528 0.92827 0.94806 0.73837 -0.02636 0.13108 0.23547 1.17438 0.81411 0.75532 0.52806 0.94910 0.91576 0.75846 0.13757 -0.03589 0.23345 1.17434 0.81409 0.75411 0.53477 0.90621 0.82226 0.90826 0.01196 0.20722 0.18877 1.17434 0.81419 0.75097 0.52517 0.93610 0.82117 0.87898 0.08712 0.18272 0.06351 1.17436 0.81418 0.75627 0.49352 0.94671 0.80716 0.87238 0.10809 0.16118 0.03998 0.52202 0.23491 0.51288 0.21499 0.50561 0.19865 0.50164 0.22460 0.49909 0.19737 0.50726 0.24491 0.51345 0.23891 0.51715 0.24150 0.51728 0.23685 0.51062 0.22802 0.51429 0.25487 0.51593 0.24134 -2.0374 -2.9661 5.5254 6.5938 -95.7353 -125.1467 -113.2658 -13.0870 3.0373 12.9937 15.6473 -13.7641 -1.8832 -13.0870 3.0373 12.9937 -116.2784 -107.2077 -7.6342 -23.9910 -63.6786 -5.3410 -30.0274 -0.2069 15.0716 2.4653 -4593.6799 -1703.7080 -552.7752 -391.7254 -9.5446 -330.9851 -101.4410 -17.4991 -142.6460 -1247.5593 -950.9742 -358.8833 49.3125 16.9664 -31.4262 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 0 260.22699999999986 AuxInfo=1/0/N:13,15,16,19,18,11,12,17,14,9,6,8,7,10,5,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:31SO1O1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s5s6;s4s8;s4s5;s6;s7;s1;s4;s11;s12s15;s10;s14;s17s18;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637218 0.000000 1.640955 2.812540 0.000000 4.731660 6.368872 4.208616 0.000000 4.796492 6.291266 4.968032 2.295538 0.000000 2.983439 4.206696 3.620620 3.690814 2.484904 0.000000 1.932971 2.856391 2.980459 4.592466 3.807624 1.420390 0.000000 3.465174 4.985913 3.613855 2.237713 1.405710 1.477880 2.605133 0.000000 3.414174 5.043967 2.967619 1.393861 2.321771 2.617366 3.299105 1.411358 0.000000 5.395943 6.993393 5.227656 1.440722 1.355791 3.597905 4.795578 2.202248 2.280191 0.000000 4.255728 5.234048 4.975780 4.628488 2.845370 1.428703 2.407295 2.473948 3.795607 4.149203 0.000000 2.770886 2.906411 3.974572 5.965466 4.955826 2.493127 1.405790 3.889338 4.681131 6.065528 2.816937 0.000000 1.911378 2.848819 2.875336 4.576667 4.685458 3.620112 3.041278 3.680111 3.605987 5.122740 4.875057 3.986874 0.000000 5.658552 7.270001 4.848648 1.390870 3.608184 5.037290 5.824124 3.610716 2.533404 2.476216 6.006374 7.212591 5.405709 0.000000 4.705666 5.275219 5.639186 5.987855 4.241988 2.480691 2.784692 3.791025 5.040682 5.555169 1.407002 2.437131 5.521462 7.358275 0.000000 4.122295 4.289177 5.232411 6.562842 5.133115 2.882172 2.427807 4.355675 5.409751 6.386913 2.449069 1.410862 5.165435 7.891136 1.414279 0.000000 6.777656 8.377152 6.559341 2.460183 2.532270 4.955428 6.193294 3.610428 3.614913 1.423526 5.324291 7.434251 6.335279 2.854788 6.712522 7.661240 0.000000 6.950921 8.572021 6.224664 2.393386 4.162184 6.043678 6.981117 4.569311 3.740901 2.825975 6.834977 8.357421 6.532846 1.386800 8.230572 8.915759 2.460950 0.000000 7.441211 9.069962 6.972631 2.795065 3.743764 6.013006 7.142936 4.572320 4.167292 2.434488 6.547642 8.458475 6.943095 2.455191 7.951488 8.818094 1.395450 1.438600 0.000000 2.931777 4.507675 2.052392 2.195565 3.384784 3.078990 3.322881 2.273693 1.089702 3.328950 4.387817 4.658796 3.415420 2.915412 5.472889 5.591656 4.598672 4.270843 4.963642 0.000000 5.129449 6.238830 5.689615 4.473267 2.421178 2.154264 3.391157 2.605881 3.951662 3.704737 1.093909 3.910609 5.557524 5.824297 2.185159 3.447760 4.687761 6.460992 5.980591 4.734958 0.000000 2.766747 2.271673 4.037888 6.707693 5.917104 3.465701 2.160734 4.763758 5.366946 6.953520 3.912315 1.096236 4.088319 7.875106 3.446148 2.197980 8.344211 9.087329 9.299568 5.159148 5.005621 0.000000 2.457463 2.951797 3.775722 5.340780 5.027814 3.817538 3.164234 4.147213 4.389873 5.651436 4.858603 3.820725 1.098320 6.277261 5.314352 4.886063 6.832078 7.325290 7.573517 4.347839 5.583780 3.873668 0.000000 2.431354 3.060113 3.023798 5.110918 5.587072 4.627662 3.969411 4.574383 4.226563 5.844680 5.929759 4.848052 1.099035 5.708919 6.560882 6.112000 6.992836 6.848716 7.426148 3.832907 6.611433 4.771670 1.824238 0.000000 2.473849 3.761628 3.068680 3.619992 3.815316 3.304456 3.178829 2.973589 2.839678 4.116728 4.571692 4.357833 1.098390 4.462555 5.460569 5.386057 5.274581 5.516088 5.867953 2.888161 5.068969 4.701457 1.832166 1.828257 0.000000 5.504542 7.045723 4.447742 2.123270 4.417383 5.418254 5.980680 4.111427 2.801828 3.441028 6.529091 7.357993 5.364283 1.092151 7.812288 8.181099 3.945482 2.192737 3.471311 2.757324 6.494813 7.898124 6.344878 5.487737 4.553776 0.000000 5.799672 6.313119 6.713258 6.767876 4.849392 3.463756 3.879849 4.640927 5.941569 6.170487 2.167276 3.432065 6.560767 8.137773 1.095235 2.179409 7.195567 8.905260 8.490634 6.449374 2.514588 4.360569 6.294236 7.614802 6.461357 8.666650 0.000000 4.939114 4.794431 6.090507 7.654843 6.195558 3.976706 3.421804 5.449786 6.489249 7.465685 3.444530 2.174361 6.017005 8.978433 2.187931 1.094586 8.720187 10.007591 9.895900 6.622150 4.360277 2.537312 5.638477 6.911535 6.344454 9.247149 2.523996 0.000000 7.431030 8.981578 7.383418 3.443932 2.833994 5.314236 6.632340 4.138664 4.444955 2.164827 5.418058 7.768726 6.952114 3.946997 6.742048 7.819139 1.092565 3.467987 2.185442 5.487592 4.627792 8.736982 7.309960 7.692433 5.909873 5.037111 7.078106 8.833728 0.000000 7.748210 9.342409 6.888452 3.380017 5.253172 7.066070 7.935824 5.600120 4.656158 3.918896 7.899699 9.322922 7.303425 2.139910 9.288940 9.936729 3.449250 1.092925 2.204630 5.029186 7.540361 10.005316 8.146766 7.492896 6.320094 2.524335 9.976127 11.027695 4.375836 0.000000 8.518887 10.143442 8.057178 3.888802 4.673424 7.028192 8.193601 5.611749 5.260618 3.430601 7.468097 9.490859 7.947462 3.435643 8.860273 9.791627 2.162139 2.193500 1.094087 6.051082 6.816080 10.351595 8.543246 8.410280 6.860536 4.372195 9.327910 10.858605 2.529869 2.530378 0.000000 0.6162378 0.2274468 0.1770830 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= 217 217 217 217 217 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 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= 10153 NPrTT= 51794 LenC2= 8968 LenP2D= 28946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1196.77546031682 -1196.68498766290 0.090472653919 -1197.19250835260 -0.507520689700 -1197.24011456965 -0.047606217053 -1197.32942906227 -0.089314492620 -1197.33638788373 -0.006958821456 -1197.33709055433 -0.000702670608 -1197.33722147184 -0.000130917508 -1197.33724165901 -0.000020187169 -1197.33724229222 -0.000000633212 -1197.33735561167 -0.000113319449 -1197.33735604706 -0.000000435384 -1197.33735591578 0.000000131278 -1197.33735632036 -0.000000404586 -1197.33735633697 -0.000000016603 -1197.33735633786 -0.000000000896 -1197.33735633825 -0.000000000385 -1197.33735633820 0.000000000046 -1197.33735633824 -0.000000000037 -1197.33735634 19 1.194293795470e+03 -5.879452813261e+03 1.951909251447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01570388e-01 -1.16696234e+00 2.17385879e+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 30 31 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008517594 -0.071292266 0.085199982 0.148344380 0.093325877 -0.044955542 -0.165834918 0.040551571 -0.086957253 0.001148471 0.004274353 0.006811018 -0.003086170 -0.003454555 -0.003783177 -0.019019457 -0.001690855 0.002925761 0.024791464 -0.058324057 -0.004183059 -0.012170389 -0.000566379 0.000672816 -0.007148346 -0.008052907 -0.012969507 0.004438592 0.000798231 0.003459731 -0.003531090 -0.003894930 -0.003347599 0.013388332 0.013894543 0.001482505 -0.007967671 0.011619515 0.071748406 0.013401356 -0.000065836 0.002530054 0.004557496 -0.010038870 -0.000999922 0.006494966 -0.003454406 -0.001166453 0.026182311 -0.007931373 -0.008555610 -0.013581164 -0.001175944 -0.004434561 -0.020471732 0.007020432 0.007987256 -0.004792827 0.001418411 0.007004879 -0.002268376 0.000987242 0.000289926 -0.003270853 -0.000228612 -0.000197118 0.005976422 -0.004527585 -0.004168251 0.000380933 0.004174876 -0.009257520 0.001913414 -0.000759936 -0.005457667 0.001065123 0.000039451 0.000439034 0.000900692 -0.003102173 -0.000143522 0.004110240 -0.000062496 -0.000248235 -0.000299168 -0.000452284 -0.000604342 -0.000493779 0.001966227 0.002917164 -0.001675847 -0.000995267 -0.002039196 0.165834918 0.031938643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1197.43110231888 -1197.43120923606 -0.000106917187 -1197.43120051281 0.000008723252 -1197.43121118418 -0.000010671364 -1197.43120995381 0.000001230369 -1197.43120554816 0.000004405647 -1197.43121057913 -0.000005030970 -1197.43121050310 0.000000076025 -1197.43121065884 -0.000000155735 -1197.43121066303 -0.000000004190 -1197.43121066312 -0.000000000092 -1197.43121066316 -0.000000000035 -1197.43121066318 -0.000000000022 -1197.43121066 13 1.192568109000e+03 -5.778719287790e+03 1.902826173439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -88.290702 -18.757296 -18.756945 -14.093398 -13.998659 -9.980027 -9.968947 -9.962154 -9.953094 -9.952906 -9.948407 -9.940859 -9.933744 -9.932998 -9.932532 -9.929640 -9.927459 -9.926381 -9.922215 -7.882664 -5.902407 -5.900765 -5.899732 -0.963767 -0.962267 -0.869251 -0.850053 -0.805640 -0.773510 -0.729127 -0.723057 -0.698390 -0.696590 -0.680479 -0.619627 -0.602048 -0.584872 -0.575832 -0.554270 -0.536165 -0.494102 -0.483468 -0.462969 -0.455197 -0.437406 -0.436194 -0.431299 -0.428701 -0.422416 -0.418893 -0.408781 -0.402047 -0.393156 -0.388999 -0.378859 -0.361143 -0.354243 -0.344846 -0.337906 -0.327714 -0.319267 -0.302495 -0.267786 -0.254870 -0.246590 -0.235749 -0.234794 -0.231019 -0.228012 -0.219683 -0.203416 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5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74102 1.22739 0.97764 1.00558 1.12716 0.63802 1.79671 1.79722 1.79757 0.20842 0.20939 0.20949 0.70317 0.69942 0.70343 0.30554 0.47548 0.48543 1.13286 0.85891 0.97799 1.01865 0.86497 1.17752 1.22010 0.30810 0.48012 0.51211 1.13284 0.85897 0.97321 1.02400 1.04298 1.08177 1.14305 0.40640 0.43536 0.46429 1.15927 0.83092 0.84295 0.68954 1.01159 1.00388 1.06546 0.09024 0.10399 0.40056 1.15979 0.83024 0.88333 0.78826 0.91237 1.09818 0.90189 -0.03518 0.28039 0.30300 1.17435 0.81376 0.75485 0.47134 0.90951 0.89647 0.79599 -0.11379 -0.23212 0.12079 1.17446 0.81369 0.73927 0.68550 0.93853 0.77782 0.83722 0.07964 -0.00078 0.23638 1.17433 0.81393 0.75497 0.44809 0.90600 0.86159 0.82575 -0.14899 0.01712 0.26563 1.17428 0.81407 0.75058 0.52838 0.78020 0.98962 0.84969 0.04491 0.19429 0.24526 1.17440 0.81406 0.77748 0.29566 0.93468 0.78039 0.84884 -0.02303 0.02366 0.20419 1.17440 0.81396 0.75643 0.56905 0.94574 0.89525 0.76498 0.08510 0.15057 0.20535 1.17438 0.81401 0.75482 0.55458 0.92369 0.92017 0.77203 0.06795 0.09729 0.18176 1.17431 0.81423 0.73435 0.79625 0.93917 0.96608 0.78075 0.19282 0.21316 0.13660 1.17435 0.81428 0.76227 0.45663 0.85183 0.93672 0.81288 0.02567 0.12195 0.22084 1.17442 0.81410 0.75646 0.53710 0.91710 0.91757 0.76869 -0.02291 0.14101 0.22664 1.17442 0.81413 0.75579 0.53978 0.94348 0.88420 0.77505 0.13584 0.01086 0.20312 1.17435 0.81412 0.75323 0.54282 0.90163 0.95609 0.76772 0.00983 0.17740 0.22936 1.17436 0.81421 0.75094 0.53258 0.93131 0.91431 0.77914 0.09075 -0.00330 0.24557 1.17440 0.81421 0.75646 0.50705 0.93943 0.90500 0.76199 0.10771 -0.03774 0.25027 0.49388 0.14531 0.50870 0.20210 0.50232 0.18655 0.50120 0.22527 0.50115 0.20868 0.50145 0.21440 0.51181 0.22889 0.51463 0.24832 0.51404 0.24196 0.51035 0.22977 0.51232 0.25473 0.51390 0.24378 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.891932 -0.551318 -0.562859 -0.198392 -0.122265 0.408852 -0.281742 0.081583 -0.371270 0.169686 -0.360827 -0.260667 -0.747728 -0.177415 -0.230187 -0.236659 -0.326551 -0.229877 -0.178784 0.360804 0.289206 0.311132 0.273536 0.290167 0.284151 0.259308 0.237046 0.243996 0.259880 0.232946 0.242315 0.00000 -1.55498740e+00 -1.23212078e+00 5.52366441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9524 -3.1317 1.4040 5.2345 -101.5535 -129.0664 -115.4428 -18.6105 -3.9229 5.0548 13.8007 -13.7122 -0.0886 -18.6105 -3.9229 5.0548 -169.2638 -137.1040 -46.2512 -79.8073 -87.0122 -45.5243 -10.9794 -12.3875 -30.8283 3.9356 -4950.4304 -2018.0110 -590.8764 -529.4585 -198.6561 -467.4894 -264.9917 21.0030 -259.3380 -1268.6114 -1123.6457 -397.7491 -132.6788 -70.7181 -106.9833 0 -1197.4312107 7.761E-9 4.869E-5 10.2605065,-10.1946716,-0.0658349,-13.8364234,-2.9165949,3.7580833 C01 [X(C14H12N2O2S1)] -1.5549874 -1.2321208 0.5523664 @ -0.000063877 0.000151220 0.000079784 0.000105129 0.000018686 -0.000047173 -0.000090751 -0.000099783 0.000026813 0.000006069 -0.000036061 0.000077124 -0.000031306 0.000000647 -0.000025115 0.000116316 -0.000101320 0.000065053 0.000026228 -0.000139154 -0.000019899 -0.000059985 0.000169784 -0.000000272 0.000069790 0.000000201 -0.000021835 -0.000049471 0.000028514 -0.000015133 -0.000044472 0.000013649 -0.000007505 -0.000048179 0.000070133 0.000003950 0.000032997 -0.000007134 -0.000086953 -0.000005303 0.000024803 -0.000021389 0.000076098 0.000039235 0.000005497 0.000005939 -0.000077320 -0.000022903 0.000058185 -0.000018816 -0.000011977 -0.000000687 -0.000030032 -0.000002088 -0.000052463 0.000040074 -0.000010654 -0.000026011 -0.000012419 -0.000042313 0.000018297 -0.000005483 -0.000006718 0.000010542 -0.000014666 0.000007370 -0.000024340 -0.000033847 0.000047402 0.000007324 -0.000016566 0.000049302 -0.000012297 0.000018890 -0.000035036 -0.000007692 0.000007485 0.000005969 -0.000020297 -0.000014502 0.000006195 0.000001959 -0.000000364 0.000010960 -0.000010176 0.000006434 0.000000921 0.000006939 0.000019696 -0.000009187 0.000005493 -0.000001986 -0.000000191 260.22699999999986 AuxInfo=1/0/N:13,15,16,19,18,11,12,17,14,9,6,8,7,10,5,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:31SO1O1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s5s6;s4s8;s4s5;s6;s7;s1;s4;s11;s12s15;s10;s14;s17s18;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000198917 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:13,15,16,19,18,11,12,17,14,9,6,8,7,10,5,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:31SO1O1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s5s6;s4s8;s4s5;s6;s7;s1;s4;s11;s12s15;s10;s14;s17s18;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22506.inp" -scrdir="/scratch/" chk=000198917-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 000198917 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000213 0.000063 0.042444 0.011984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.311782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.8937905986 222 516 222 71 71 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 0 260.22699999999986 AuxInfo=1/0/N:13,15,16,19,18,11,12,17,14,9,6,8,7,10,5,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:31SO1O1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s5s6;s4s8;s4s5;s6;s7;s1;s4;s11;s12s15;s10;s14;s17s18;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637218 0.000000 1.640955 2.812539 0.000000 4.731660 6.368871 4.208616 0.000000 4.796492 6.291265 4.968032 2.295538 0.000000 2.983439 4.206696 3.620621 3.690814 2.484904 0.000000 1.932971 2.856391 2.980459 4.592465 3.807624 1.420389 0.000000 3.465173 4.985913 3.613855 2.237713 1.405710 1.477880 2.605132 0.000000 3.414174 5.043966 2.967619 1.393861 2.321771 2.617367 3.299104 1.411359 0.000000 5.395943 6.993393 5.227657 1.440722 1.355790 3.597905 4.795577 2.202248 2.280192 0.000000 4.255729 5.234049 4.975780 4.628488 2.845370 1.428703 2.407295 2.473949 3.795608 4.149203 0.000000 2.770886 2.906411 3.974572 5.965466 4.955825 2.493128 1.405791 3.889338 4.681131 6.065528 2.816938 0.000000 1.911378 2.848818 2.875336 4.576667 4.685458 3.620112 3.041278 3.680111 3.605986 5.122741 4.875057 3.986874 0.000000 5.658552 7.270001 4.848649 1.390870 3.608184 5.037291 5.824124 3.610716 2.533404 2.476216 6.006375 7.212592 5.405709 0.000000 4.705666 5.275220 5.639186 5.987855 4.241988 2.480691 2.784692 3.791025 5.040682 5.555169 1.407002 2.437131 5.521462 7.358276 0.000000 4.122296 4.289178 5.232411 6.562842 5.133115 2.882172 2.427808 4.355675 5.409751 6.386913 2.449069 1.410863 5.165435 7.891137 1.414278 0.000000 6.777655 8.377152 6.559341 2.460182 2.532271 4.955429 6.193294 3.610429 3.614914 1.423526 5.324292 7.434251 6.335279 2.854787 6.712523 7.661241 0.000000 6.950921 8.572021 6.224664 2.393386 4.162184 6.043678 6.981117 4.569312 3.740901 2.825975 6.834978 8.357421 6.532846 1.386800 8.230573 8.915760 2.460949 0.000000 7.441211 9.069962 6.972631 2.795065 3.743765 6.013007 7.142936 4.572321 4.167292 2.434489 6.547643 8.458475 6.943096 2.455191 7.951488 8.818094 1.395449 1.438600 0.000000 2.931777 4.507674 2.052392 2.195565 3.384783 3.078990 3.322880 2.273693 1.089701 3.328950 4.387817 4.658796 3.415420 2.915412 5.472890 5.591657 4.598672 4.270843 4.963643 0.000000 5.129449 6.238830 5.689615 4.473267 2.421178 2.154263 3.391157 2.605881 3.951662 3.704736 1.093909 3.910610 5.557525 5.824297 2.185160 3.447760 4.687762 6.460992 5.980591 4.734958 0.000000 2.766747 2.271673 4.037887 6.707693 5.917104 3.465700 2.160734 4.763757 5.366945 6.953520 3.912315 1.096235 4.088319 7.875106 3.446148 2.197980 8.344211 9.087329 9.299568 5.159148 5.005620 0.000000 2.457463 2.951797 3.775722 5.340780 5.027813 3.817538 3.164234 4.147213 4.389873 5.651436 4.858604 3.820725 1.098320 6.277261 5.314352 4.886064 6.832078 7.325290 7.573517 4.347839 5.583780 3.873669 0.000000 2.431354 3.060112 3.023798 5.110917 5.587072 4.627662 3.969411 4.574383 4.226563 5.844680 5.929759 4.848052 1.099035 5.708920 6.560882 6.112001 6.992836 6.848717 7.426148 3.832907 6.611433 4.771671 1.824237 0.000000 2.473849 3.761628 3.068680 3.619992 3.815316 3.304456 3.178829 2.973589 2.839677 4.116728 4.571693 4.357832 1.098390 4.462556 5.460569 5.386057 5.274582 5.516088 5.867953 2.888161 5.068968 4.701457 1.832166 1.828257 0.000000 5.504541 7.045722 4.447742 2.123270 4.417382 5.418254 5.980679 4.111427 2.801828 3.441027 6.529090 7.357993 5.364283 1.092151 7.812288 8.181099 3.945481 2.192737 3.471311 2.757324 6.494812 7.898124 6.344878 5.487737 4.553776 0.000000 5.799672 6.313120 6.713258 6.767876 4.849391 3.463756 3.879849 4.640927 5.941569 6.170486 2.167276 3.432065 6.560767 8.137772 1.095234 2.179409 7.195568 8.905259 8.490634 6.449374 2.514588 4.360569 6.294236 7.614802 6.461357 8.666649 0.000000 4.939114 4.794432 6.090507 7.654842 6.195558 3.976705 3.421804 5.449786 6.489248 7.465684 3.444529 2.174361 6.017004 8.978433 2.187931 1.094585 8.720187 10.007591 9.895900 6.622149 4.360276 2.537312 5.638478 6.911535 6.344453 9.247148 2.523996 0.000000 7.431029 8.981578 7.383418 3.443931 2.833995 5.314236 6.632340 4.138665 4.444955 2.164827 5.418058 7.768726 6.952114 3.946997 6.742048 7.819139 1.092565 3.467987 2.185442 5.487593 4.627792 8.736982 7.309960 7.692433 5.909873 5.037110 7.078105 8.833728 0.000000 7.748209 9.342408 6.888452 3.380017 5.253171 7.066070 7.935824 5.600120 4.656157 3.918896 7.899699 9.322922 7.303424 2.139909 9.288940 9.936729 3.449249 1.092925 2.204630 5.029185 7.540361 10.005316 8.146765 7.492895 6.320094 2.524335 9.976126 11.027695 4.375836 0.000000 8.518887 10.143442 8.057178 3.888802 4.673424 7.028192 8.193600 5.611749 5.260618 3.430601 7.468097 9.490859 7.947462 3.435642 8.860274 9.791627 2.162138 2.193500 1.094087 6.051082 6.816080 10.351594 8.543246 8.410280 6.860536 4.372195 9.327910 10.858604 2.529869 2.530378 0.000000 C14H12N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:13,15,16,19,18,11,12,17,14,9,6,8,7,10,5,4,2,3,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:31SO1O1NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s5s6;s4s8;s4s5;s6;s7;s1;s4;s11;s12s15;s10;s14;s17s18;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6162377 0.2274467 0.1770830 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= 10153 NPrTT= 51794 LenC2= 8968 LenP2D= 28946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1196.83331383647 -1196.27556749271 0.557746343765 -1197.00878960685 -0.733222114148 -1196.80502101368 0.203768593178 -1197.31116378358 -0.506142769903 -1197.37243531082 -0.061271527243 -1197.42279074032 -0.050355429503 -1197.42980829067 -0.007017550346 -1197.43098200891 -0.001173718243 -1197.43122731600 -0.000245307089 -1197.43123825034 -0.000010934343 -1197.43124056984 -0.000002319498 -1197.43124002245 0.000000547393 -1197.43123985140 0.000000171047 -1197.43124024750 -0.000000396093 -1197.43124038321 -0.000000135712 -1197.43124041911 -0.000000035900 -1197.43124042257 -0.000000003465 -1197.43124042271 -0.000000000137 -1197.43124042274 -0.000000000028 -1197.43124042273 0.000000000006 -1197.43124042 21 1.192568017871e+03 -5.778719084631e+03 1.902826035738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921915. 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= 24753 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= 1.12D-14 1.04D-09 XBig12= 8.68D+02 1.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.51D+02 3.49D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.24D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 6.90D-04 3.24D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.77D-07 4.22D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.79D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.68D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 471 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.707 -26.080 205.200 4.655 10.209 104.994 642.078 -59.190 443.201 -1.061 60.985 204.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2334.800S Fri Nov 3 02:43:03 2017 -88.29071 -18.75730 -18.75695 -14.09340 -13.99866 -9.98003 -9.96894 -9.96216 -9.95309 -9.95291 -9.94841 -9.94086 -9.93374 -9.93299 -9.93253 -9.92964 -9.92746 -9.92638 -9.92221 -7.88267 -5.90242 -5.90077 -5.89974 -0.96377 -0.96227 -0.86925 -0.85005 -0.80564 -0.77351 -0.72913 -0.72306 -0.69839 -0.69659 -0.68048 -0.61963 -0.60205 -0.58487 -0.57583 -0.55427 -0.53616 -0.49410 -0.48347 -0.46297 -0.45520 -0.43741 -0.43620 -0.43130 -0.42870 -0.42242 -0.41889 -0.40878 -0.40205 -0.39316 -0.38900 -0.37886 -0.36114 -0.35424 -0.34484 -0.33791 -0.32772 -0.31926 -0.30249 -0.26779 -0.25487 -0.24659 -0.23575 -0.23480 -0.23102 -0.22801 -0.21968 -0.20341 -0.09209 -0.07581 -0.07067 -0.06042 -0.04277 -0.01617 -0.01136 0.00843 0.01490 0.06465 0.07421 0.08624 0.09260 0.09489 0.10811 0.11028 0.11562 0.12065 0.12583 0.12939 0.13808 0.14362 0.16261 0.16334 0.16947 0.18546 0.19330 0.19579 0.20768 0.21295 0.22169 0.22231 0.23549 0.24250 0.24710 0.26082 0.26311 0.26776 0.27074 0.27356 0.29044 0.29784 0.30933 0.31010 0.32367 0.32577 0.33126 0.33510 0.34369 0.34972 0.35565 0.36273 0.36485 0.37186 0.37357 0.38006 0.38740 0.39859 0.40468 0.40832 0.41787 0.42474 0.42992 0.44252 0.45497 0.46418 0.47944 0.48322 0.49381 0.51186 0.53203 0.54190 0.55443 0.56032 0.57004 0.58415 0.59303 0.59594 0.60139 0.60681 0.62702 0.63316 0.63650 0.65036 0.65443 0.67919 0.69269 0.70846 0.73401 0.74812 0.77059 0.78263 0.81651 0.82688 0.85468 0.85884 0.87418 0.87472 0.89844 0.90251 0.91373 0.92335 0.93610 0.94589 0.96878 0.98276 0.99287 1.00937 1.03328 1.03979 1.08611 1.08869 1.10378 1.12809 1.13890 1.15637 1.17463 1.19929 1.24526 1.25912 1.29140 1.33989 1.36281 1.42915 1.45274 1.52084 1.53935 1.56005 5.07710 5.10167 5.13838 7.39029 22.26563 22.36012 22.46131 22.49548 22.51464 22.54171 22.55830 22.58136 22.62461 22.65441 22.67479 22.69481 22.71697 22.76788 31.44451 31.57814 41.42773 41.45794 191.63784 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.891824 -0.551332 -0.562815 -0.198295 -0.122258 0.409084 -0.281899 0.081731 -0.371402 0.169497 -0.360878 -0.260767 -0.747650 -0.177375 -0.230217 -0.236673 -0.326512 -0.229822 -0.178776 0.360842 0.289244 0.311172 0.273526 0.290160 0.284141 0.259294 0.237059 0.243990 0.259880 0.232919 0.242309 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 S O O N N C C C C C C C C C C C C C C 0.891824 -0.551332 -0.562815 -0.198295 -0.122258 0.409084 -0.281899 0.081731 -0.010560 0.169497 -0.071634 0.050405 0.100177 0.081919 0.006842 0.007316 -0.066632 0.003096 0.063533 0.00000 1.71900607e+00 6.84179835e-01 9.04185988e-01 3.16706881e+02 -2.60796790e+01 2.05199599e+02 4.65480899e+00 1.02092686e+01 1.04993740e+02 -3.6694 -0.0005 0.0010 0.0019 5.3970 6.9609 43.2864 53.3145 81.2580 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 43.2809 53.3079 81.2541 88.4339 116.2062 142.7523 152.7506 181.9426 201.8505 225.4166 241.4224 245.1857 263.9930 307.9343 318.7728 343.5729 396.2594 406.6106 429.9342 469.0985 508.2710 548.2726 569.5823 573.4935 588.2183 614.2987 631.3238 683.6444 685.5831 738.2722 742.8351 750.8799 779.8870 780.9499 788.5259 826.1917 845.1722 875.3781 897.4384 904.7013 917.3805 933.5382 967.5459 973.1879 983.6738 990.7060 1004.9760 1005.8479 1006.7528 1035.4133 1075.5752 1118.3990 1123.0246 1146.3616 1174.3607 1221.3701 1232.9204 1247.8238 1257.9948 1293.9257 1303.5846 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