Gaussian 09 GINC-KIMIK2065 CBGUSER 000196042 EM64L-G09RevD.01 1-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 444.147022 0 1 AuxInfo=1/0/N:23,25,22,26,20,19,24,27,21,28,18,16,15,17,14,6,5,10,11,12,13,9,7,4,8,3,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,26.4,27.4,28.1/rA:43S1P4P4OOOOOOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2s3;s2;;s3;s3;s3;;;;;;s5;s6s19;s4s14s19;s4s20;s7s22;s14s15;s14s16;s16s24;s10s17s26;s15s17s18;s19;s20;s21;s22;s23;s23;s5;s6;s25;s15;s18;s18;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20676.inp" -scrdir="/scratch/" chk=000196042.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 000196042 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 32 31 31 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 10 11 12 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 25 26 2 7 8 9 8 11 12 13 21 22 19 35 20 36 23 41 27 42 43 21 24 25 24 28 38 25 26 27 28 28 39 40 20 21 29 22 30 31 23 32 33 34 26 37 27 1.845 1.7114 1.6571 1.6135 1.6721 1.6157 1.6233 1.4832 1.4392 1.4533 1.411 0.9975 1.437 1.0163 1.4411 1.0611 1.1999 1.0095 0.9998 1.4792 1.4009 1.4445 1.4017 1.4483 1.0245 1.334 1.3951 1.4513 1.3096 1.4146 1.0124 1.0232 1.5505 1.5614 1.1136 1.5421 1.1167 1.119 1.5356 1.1215 1.1063 1.1108 1.4166 1.0794 1.4764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 1 7 7 8 8 8 8 11 11 12 21 19 20 2 2 2 3 3 21 21 24 24 24 28 25 27 28 28 39 5 5 5 20 20 21 6 6 6 19 19 22 4 4 4 14 14 19 4 4 4 20 20 23 7 7 7 22 22 33 14 14 15 14 14 16 16 16 24 10 10 17 15 15 17 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 11 12 14 14 14 15 15 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 7 8 9 8 9 9 11 12 13 12 13 13 22 35 36 23 3 41 42 43 24 25 25 28 38 38 26 28 39 40 40 20 21 29 21 29 29 19 22 30 22 30 30 14 19 31 19 31 31 20 23 32 23 32 32 22 33 34 33 34 34 15 26 26 16 37 37 24 27 27 17 26 26 17 18 18 119.9516 119.9688 117.5007 84.8317 102.7519 106.3435 108.7403 99.4177 111.171 98.6051 121.1044 115.1434 111.3396 110.9918 108.0201 120.6205 119.9428 118.633 118.5106 117.1278 127.3774 127.4466 105.1328 113.3453 118.8833 122.3703 106.833 124.6994 117.0691 113.7733 111.8219 113.5076 108.7552 104.3673 103.8562 113.1666 113.3618 109.4308 106.4875 109.5918 105.8299 111.4985 113.7859 106.9161 107.6344 104.9641 111.834 111.164 113.7886 107.7035 108.0813 103.0843 112.6968 111.7227 112.8976 109.7761 110.3682 103.6083 112.1803 111.9863 108.5868 129.5349 106.9667 123.459 111.3677 121.715 126.9047 109.6969 129.042 121.2348 119.5008 128.4148 112.0815 124.3554 114.1317 121.5052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 1 8 9 1 7 9 1 7 8 11 12 13 8 12 13 8 11 13 22 22 22 21 21 21 35 35 35 36 36 36 2 2 2 24 24 24 25 25 25 21 21 25 25 21 21 24 24 28 28 38 38 24 24 38 38 26 26 25 25 28 28 27 27 39 39 40 40 5 5 5 21 21 21 29 29 29 5 5 5 20 20 20 29 29 29 6 6 6 19 19 19 30 30 30 4 4 4 20 20 20 32 32 32 14 14 15 15 16 16 24 24 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 7 7 7 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 21 21 21 22 22 22 19 19 19 20 20 20 23 23 23 21 21 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 28 28 28 28 25 25 26 26 27 27 28 28 28 28 28 28 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 23 23 23 3 3 3 41 41 41 2 2 2 42 42 42 43 43 43 14 19 31 20 23 32 20 21 29 19 22 30 22 33 34 4 19 31 4 19 31 15 26 15 26 16 37 16 37 14 26 14 26 17 18 17 18 14 37 24 27 10 26 15 18 15 17 15 17 6 22 30 6 22 30 6 22 30 4 14 31 4 14 31 4 14 31 4 23 32 4 23 32 4 23 32 7 33 34 7 33 34 7 33 34 16 27 16 27 10 17 10 17 -71.6074 166.6059 60.9881 -141.3035 -19.5327 82.264 174.8257 40.8049 -47.4826 73.9038 176.4033 -61.8542 -46.6946 -149.762 83.8548 97.9833 -151.2553 -20.8496 -106.905 13.3987 134.9373 -1.9726 120.0527 -120.2057 16.7461 -98.3097 140.4071 103.4476 -142.5943 -19.1032 -69.3944 54.7603 170.8448 -19.2833 -136.862 94.743 163.4705 45.8919 -82.5031 3.9893 -178.2737 -178.2753 -0.5383 178.2524 -0.5422 0.519 -178.2755 -173.8318 8.7629 -19.1339 163.4608 -11.0335 167.9656 -164.733 14.266 -0.2721 178.4456 -0.0819 -178.202 179.3923 -1.1682 7.6455 -171.2831 43.3767 -137.5924 176.3198 -4.6493 13.8226 -100.5601 135.2288 131.7547 17.372 -106.8392 -104.8925 140.7248 16.5136 102.1968 -140.6563 -13.6668 -18.9759 98.1711 -134.8395 -142.2008 -25.0539 101.9356 -126.6326 114.2468 -14.1142 -10.2394 -129.36 102.279 112.5296 -6.591 -134.9521 -175.7214 61.1849 -61.2143 -56.8208 -179.9145 57.6863 70.9244 -52.1694 -174.5685 0.4058 178.6983 178.3138 -3.3937 -3.6275 176.9951 178.4424 -0.9349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 17910 LenP2D= 53517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.52D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00274 0.00504 0.00683 0.00751 0.00895 0.01081 0.01163 0.01372 0.01442 0.01583 0.01596 0.01611 0.01654 0.01802 0.02019 0.02253 0.02646 0.02756 0.02987 0.03053 0.03172 0.03633 0.04154 0.04308 0.04569 0.04813 0.04993 0.05306 0.05517 0.05810 0.06000 0.06036 0.06235 0.06763 0.06946 0.07122 0.08246 0.08462 0.09852 0.10529 0.11201 0.11658 0.12846 0.13186 0.13806 0.14312 0.14844 0.15091 0.15612 0.15960 0.15997 0.16007 0.16048 0.16090 0.16311 0.16751 0.17275 0.18690 0.19440 0.20390 0.21084 0.21155 0.23353 0.23546 0.23672 0.24049 0.24486 0.24752 0.24943 0.24991 0.25038 0.25108 0.25768 0.26932 0.27114 0.29133 0.31431 0.31624 0.31699 0.31888 0.32271 0.32523 0.32933 0.33034 0.33872 0.34595 0.34610 0.35922 0.36075 0.36313 0.36877 0.37522 0.37652 0.37854 0.39291 0.39936 0.40215 0.42320 0.43148 0.43587 0.43657 0.43713 0.43871 0.44264 0.44479 0.45280 0.45635 0.46150 0.46178 0.47815 0.48135 0.48931 0.49763 0.54895 0.56149 0.59761 0.62539 0.76593 0.95203 1.04348 1.48217 3.58645 RFO step: Lambda=-7.20051573D-07. 1 2 0.00128511 0.00000084 0.00000094 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.82450 3.41023 3.36052 3.16185 3.27406 3.18863 3.17717 3.03166 2.81914 2.80848 2.74544 1.88015 2.77167 1.98543 2.81079 2.04741 2.37770 1.90267 1.87419 2.78341 2.63442 2.70027 2.61837 2.67514 1.93486 2.52260 2.66479 2.72143 2.49904 2.61656 1.92164 1.92309 2.93395 2.90729 2.08887 2.93056 2.09004 2.08510 2.91670 2.08773 2.08799 2.08401 2.65040 2.05293 2.79611 2.08442 2.00070 2.06852 1.58300 1.79490 1.86151 1.84338 1.82543 1.97470 1.75595 2.05619 1.98157 1.91667 1.87454 1.92505 2.09073 2.19799 2.02020 1.91292 2.01287 2.17140 2.27188 1.83125 2.00562 2.09277 2.16992 1.84694 2.15010 2.14810 2.02068 2.08742 1.92409 1.86187 1.94148 1.79886 1.94848 1.98246 1.92529 1.95099 1.91583 1.80119 1.93096 1.93728 1.88283 1.84881 1.85915 1.98201 1.94304 1.94028 1.83475 1.88596 1.87918 1.98767 1.92099 1.94834 1.93360 1.91004 1.82896 1.95686 1.92022 1.90979 2.24274 1.88057 2.15987 1.95777 2.13894 2.18626 1.90807 2.28036 2.09473 2.11699 2.18711 1.97905 2.17513 2.01537 2.09259 -1.29550 2.91002 1.03789 -2.60676 -0.45819 1.35047 2.90715 0.56463 -1.08751 1.19089 3.03538 -1.08265 -0.75871 -2.65360 1.46667 1.69684 -2.67736 -0.46391 -1.95424 0.17379 2.24112 0.22439 2.35293 -1.82336 -0.79109 -2.73233 1.38014 2.07932 -2.21045 -0.05286 -1.28560 0.88086 2.92730 -0.71488 -2.75834 1.31901 2.58968 0.54622 -1.65961 0.11396 -3.03015 3.12689 -0.01722 3.01798 -0.10234 0.01536 -3.10496 -3.11821 0.02626 0.19992 -2.93878 -0.02851 3.12763 2.92767 -0.19937 -0.00687 3.11277 -0.00441 3.13049 -3.09287 0.05717 -0.01567 3.11077 -0.26191 2.89349 3.12873 0.00094 0.72938 -1.35725 2.85263 2.71125 0.62462 -1.44869 -1.43782 2.75873 0.68542 1.52962 -2.69036 -0.48308 -0.49713 1.56608 -2.50982 -2.60824 -0.54504 1.66225 -2.59565 1.62649 -0.57655 -0.52683 -2.58787 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0.00017 0.00037 -0.00017 0.00003 -0.00043 0.00007 -0.00068 -0.00019 3.82441 3.41049 3.36053 3.16168 3.27440 3.18851 3.17719 3.03192 2.81928 2.80850 2.74581 1.88007 2.77202 1.98529 2.81082 2.04688 2.37782 1.90244 1.87416 2.78344 2.63441 2.70025 2.61835 2.67500 1.93489 2.52258 2.66489 2.72140 2.49908 2.61664 1.92169 1.92314 2.93391 2.90708 2.08882 2.93063 2.09003 2.08505 2.91683 2.08770 2.08800 2.08399 2.65038 2.05294 2.79607 2.08447 2.00083 2.06863 1.58314 1.79462 1.86134 1.84349 1.82529 1.97468 1.75592 2.05601 1.98183 1.91659 1.87460 1.92460 2.09016 2.19768 2.02028 1.91291 2.01303 2.17136 2.27174 1.83124 2.00566 2.09264 2.17012 1.84691 2.15009 2.14799 2.02047 2.08726 1.92390 1.86186 1.94136 1.79895 1.94843 1.98273 1.92518 1.95112 1.91560 1.80127 1.93107 1.93734 1.88291 1.84881 1.85901 1.98186 1.94300 1.94053 1.83496 1.88621 1.87911 1.98749 1.92094 1.94823 1.93332 1.91005 1.82921 1.95671 1.92030 1.90990 2.24271 1.88060 2.15988 1.95780 2.13882 2.18637 1.90805 2.28043 2.09469 2.11698 2.18710 1.97907 2.17511 2.01541 2.09257 -1.29514 2.91012 1.03816 -2.60701 -0.45827 1.35013 2.90787 0.56547 -1.08669 1.18976 3.03420 -1.08361 -0.75804 -2.65281 1.46727 1.69595 -2.67818 -0.46484 -1.95301 0.17488 2.24243 0.22309 2.35166 -1.82467 -0.79257 -2.73383 1.37839 2.07878 -2.21089 -0.05331 -1.28561 0.88048 2.92718 -0.71620 -2.75963 1.31754 2.59016 0.54673 -1.65929 0.11509 -3.02938 3.12659 -0.01788 3.01743 -0.10400 0.01634 -3.10509 -3.11849 0.02640 0.19897 -2.93932 -0.02866 3.12759 2.92819 -0.19874 -0.00774 3.11304 -0.00397 3.13069 -3.09222 0.05735 -0.01569 3.11063 -0.26399 2.89152 3.12887 0.00120 0.72921 -1.35756 2.85215 2.71104 0.62427 -1.44920 -1.43767 2.75874 0.68527 1.52901 -2.69096 -0.48364 -0.49757 1.56565 -2.51021 -2.60884 -0.54562 1.66170 -2.59462 1.62719 -0.57552 -0.52582 -2.58720 1.49328 1.54329 -0.51809 -2.72079 -2.81166 1.33234 -0.79733 -0.77994 -2.91913 1.23439 1.40835 -0.73083 -2.86050 0.01419 -3.12133 -3.13011 0.01755 -0.04131 3.09193 3.09273 -0.05721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000049 0.006408 0.001285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.055701e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 10 11 12 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 25 26 2 7 8 9 8 11 12 13 21 22 19 35 20 36 23 41 27 42 43 21 24 25 24 28 38 25 26 27 28 28 39 40 20 21 29 22 30 31 23 32 33 34 26 37 27 2.0238 1.8046 1.7783 1.6732 1.7326 1.6873 1.6813 1.6043 1.4918 1.4862 1.4528 0.9949 1.4667 1.0506 1.4874 1.0834 1.2582 1.0069 0.9918 1.4729 1.3941 1.4289 1.3856 1.4156 1.0239 1.3349 1.4101 1.4401 1.3224 1.3846 1.0169 1.0177 1.5526 1.5385 1.1054 1.5508 1.106 1.1034 1.5435 1.1048 1.1049 1.1028 1.4025 1.0864 1.4796 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 1 1 1 7 7 8 8 8 8 11 11 12 21 19 20 2 2 2 3 3 21 21 24 24 24 28 25 27 28 28 39 5 5 5 20 20 21 6 6 6 19 19 22 4 4 4 14 14 19 4 4 4 20 20 23 7 7 7 22 22 33 14 14 15 14 14 16 16 16 24 10 10 17 15 15 17 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 11 12 14 14 14 15 15 15 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 7 8 9 8 9 9 11 12 13 12 13 13 22 35 36 23 3 41 42 43 24 25 25 28 38 38 26 28 39 40 40 20 21 29 21 29 29 19 22 30 22 30 30 14 19 31 19 31 31 20 23 32 23 32 32 22 33 34 33 34 34 15 26 26 16 37 37 24 27 27 17 26 26 17 18 18 119.4286 114.6317 118.5175 90.699 102.8401 106.6566 105.6178 104.5894 113.1421 100.6086 117.8112 113.5357 109.8169 107.4031 110.297 119.7898 125.9355 115.7487 109.6022 115.3292 124.4121 130.169 104.9231 114.9137 119.9069 124.3272 105.8221 123.1918 123.0771 115.7763 119.6005 110.2421 106.6774 111.2389 103.0669 111.6395 113.5863 110.3112 111.7835 109.7691 103.2005 110.6359 110.9982 107.8783 105.9288 106.5214 113.5609 111.328 111.1698 105.1233 108.0575 107.6692 113.8851 110.0648 111.6316 110.7871 109.4371 104.7918 112.1196 110.0204 109.4231 128.4996 107.7489 123.7513 112.1718 122.5521 125.2637 109.3245 130.6552 120.0193 121.2949 125.3119 113.3912 124.626 115.4721 119.8967 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 1 8 9 1 7 9 1 7 8 11 12 13 8 12 13 8 11 13 22 22 22 21 21 21 35 35 35 36 36 36 2 2 2 24 24 24 25 25 25 21 21 25 25 21 21 24 24 28 28 38 38 24 24 38 38 26 26 25 25 28 28 27 27 39 39 40 40 5 5 5 21 21 21 29 29 29 5 5 5 20 20 20 29 29 29 6 6 6 19 19 19 30 30 30 4 4 4 20 20 20 32 32 32 14 14 15 15 16 16 24 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 7 7 7 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 21 21 21 22 22 22 19 19 19 20 20 20 23 23 23 21 21 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 28 28 28 28 25 25 26 26 27 27 28 28 28 28 28 28 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 23 23 23 3 3 3 41 41 41 2 2 2 42 42 42 43 43 43 14 19 31 20 23 32 20 21 29 19 22 30 22 33 34 4 19 31 4 19 31 15 26 15 26 16 37 16 37 14 26 14 26 17 18 17 18 14 37 24 27 10 26 15 18 15 17 15 17 6 22 30 6 22 30 6 22 30 4 14 31 4 14 31 4 14 31 4 23 32 4 23 32 4 23 32 7 33 34 7 33 34 7 33 34 16 27 16 27 10 17 10 -74.2266 166.7316 59.4667 -149.3562 -26.2524 77.3764 166.5672 32.3507 -62.31 68.2331 173.9143 -62.0313 -43.4709 -152.0403 84.0339 97.2219 -153.4014 -26.5801 -111.9694 9.9577 128.407 12.8566 134.8128 -104.4709 -45.3261 -156.5509 79.0763 119.1364 -126.6497 -3.0288 -73.6594 50.4695 167.7217 -40.9594 -158.0412 75.5739 148.3779 31.2961 -95.0888 6.5292 -173.6151 179.1575 -0.9869 172.9176 -5.8636 0.8801 -177.9012 -178.6605 1.5048 11.4547 -168.3799 -1.6335 179.2 167.7432 -11.4232 -0.3934 178.3484 -0.2525 179.3638 -177.2086 3.2755 -0.8981 178.2339 -15.0066 165.7846 179.2629 0.0541 41.7906 -77.7646 163.4435 155.3434 35.7882 -83.0037 -82.3811 158.0637 39.2718 87.6407 -154.1465 -27.6782 -28.4832 89.7296 -143.8021 -149.4414 -31.2286 95.2397 -148.72 93.191 -33.0341 -30.185 -148.274 85.5009 88.355 -29.734 -155.9591 -161.0875 76.33 -45.6855 -44.6968 -167.2793 70.7051 80.7013 -41.8812 -163.8968 0.8036 -178.8603 -179.3323 1.0039 -2.3422 177.1508 177.2396 -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 = 0.0001|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.147022 AuxInfo=1/0/N:23,25,22,26,20,19,24,27,21,28,18,16,15,17,14,6,5,10,11,12,13,9,7,4,8,3,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,26.4,27.4,28.1/rA:43S1P4P4OOOOOOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2s3;s2;;s3;s3;s3;;;;;;s5;s6s19;s4s14s19;s4s20;s7s22;s14s15;s14s16;s16s24;s10s17s26;s15s17s18;s19;s20;s21;s22;s23;s23;s5;s6;s25;s15;s18;s18;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.845023 0.000000 4.463233 2.882416 0.000000 5.600554 4.616130 5.542238 0.000000 7.510886 6.015032 6.045934 3.232351 0.000000 5.415513 3.726213 3.754258 3.436982 2.611566 0.000000 3.079913 1.711382 2.411194 3.688626 5.349341 3.404660 0.000000 3.033932 1.657129 1.672147 5.671605 6.529514 4.024449 2.272436 0.000000 2.959212 1.613536 3.545499 4.197754 4.967880 2.695265 2.598339 2.618088 0.000000 10.071285 9.375107 9.020882 6.423958 8.242659 8.877030 7.759281 9.848601 9.822922 0.000000 4.734965 3.506458 1.615702 5.610109 6.693845 4.757781 2.456306 2.672557 4.549075 7.939959 0.000000 5.445490 4.106203 1.623259 7.155912 7.383998 5.070213 3.950630 2.513829 4.800623 10.225660 2.455667 0.000000 5.175187 3.363323 1.483169 4.924105 4.760982 2.557930 2.786019 2.605234 3.351463 8.881604 2.699295 2.623098 0.000000 7.490293 6.344543 6.343435 2.344822 3.617734 4.634599 4.972210 7.009787 6.123622 4.677061 6.075716 7.833444 5.626431 0.000000 6.601888 6.043077 6.741292 2.729423 5.577496 5.850304 4.748351 7.019865 6.262160 4.152727 6.121806 8.276572 6.533199 2.535211 0.000000 9.237616 8.096137 7.523192 4.588013 5.441419 6.511289 6.513390 8.496944 8.114186 3.104717 6.911704 8.811900 6.924663 2.295789 3.638314 0.000000 8.357876 7.949527 8.250199 5.121912 7.663003 8.011862 6.509562 8.718922 8.445995 2.293727 7.238178 9.613110 8.236763 4.141686 2.439956 3.782524 0.000000 7.127249 7.167450 8.283488 4.770015 7.854705 7.901641 6.110793 8.285302 7.675018 4.666570 7.445871 9.737760 8.398187 4.905380 2.402934 5.542053 2.377440 0.000000 6.870567 5.360315 5.197347 2.422964 1.410954 2.439544 4.368896 5.835069 4.655020 7.044108 5.582337 6.619297 4.055317 2.518720 4.479514 4.361414 6.475843 6.821363 0.000000 5.476558 3.867600 3.763643 2.419320 2.477911 1.436985 2.933633 4.287583 3.296032 7.440400 4.281391 5.256948 2.740461 3.302074 4.550415 5.148428 6.623427 6.706503 1.550500 0.000000 6.865691 5.659839 6.000993 1.439198 2.417728 3.555633 4.581232 6.454240 5.118566 6.114207 6.091565 7.543217 5.123508 1.479199 3.193482 3.721284 5.291547 5.501769 1.561393 2.449808 0.000000 4.529016 3.283480 4.198815 1.453308 3.316555 2.387618 2.435606 4.250199 2.882608 7.186227 4.479900 5.809821 3.633810 3.271376 3.647788 5.353315 5.927665 5.543684 2.467082 1.542077 2.388649 0.000000 3.765129 2.741884 3.672799 2.419786 4.739391 3.460150 1.441088 3.676414 3.157569 6.740473 3.501302 5.266333 3.658348 3.790048 3.376322 5.491740 5.347854 4.899019 3.667895 2.561909 3.450803 1.535576 0.000000 7.380103 6.499846 6.685758 2.791979 4.916942 5.568714 5.053317 7.256881 6.569049 3.656390 6.120807 8.178919 6.257321 1.400877 1.401746 2.298975 2.759890 3.638742 3.763605 4.178449 2.581931 3.745770 3.768702 0.000000 8.696687 7.425993 6.929252 3.734524 4.123922 5.398541 5.954966 7.856852 7.223411 4.351271 6.593394 8.275693 6.131795 1.444546 3.641044 1.334040 4.560558 5.874491 3.120141 4.113073 2.621668 4.483052 4.943594 2.259587 0.000000 8.512354 7.600115 7.391415 4.161536 5.847451 6.613805 6.030526 8.170567 7.779381 2.412710 6.636144 8.760836 7.001516 2.264390 2.482197 1.395096 2.428393 4.173847 4.672703 5.190486 3.709139 5.001495 4.886843 1.416612 2.191769 0.000000 9.036905 8.349835 8.215701 5.265027 7.280532 7.870739 6.777107 8.936295 8.738934 1.199920 7.233146 9.523448 8.042044 3.672118 2.957377 2.592475 1.451301 3.740158 6.080650 6.438010 5.053428 6.071108 5.668988 2.521049 3.636482 1.476418 0.000000 7.324000 7.008370 7.688483 4.159943 7.002535 7.228627 5.707956 7.955691 7.440975 3.502815 6.829604 9.144023 7.666380 3.743582 1.448348 4.144415 1.309564 1.414604 5.878311 5.913768 4.602710 4.994200 4.448298 2.381520 4.559477 2.767323 2.446448 0.000000 7.665841 6.073937 5.396480 3.330294 2.002676 3.111605 4.926641 6.310327 5.495328 6.789068 5.677914 6.685614 4.206977 2.627857 4.903750 3.911220 6.589612 7.299599 1.113617 2.236682 2.248795 3.377192 4.332048 3.927869 2.675443 4.520192 5.960754 6.202376 0.000000 5.585636 3.902051 3.054164 3.157761 3.320474 2.094785 2.687808 3.956432 3.711403 7.146535 3.404260 4.490256 2.098278 3.534333 4.732327 4.976962 6.522880 6.853838 2.218144 1.116708 3.120305 2.239221 2.618607 4.273526 4.105860 5.068150 6.240975 5.968581 2.416127 0.000000 7.549406 6.447482 7.010555 2.038394 2.501605 4.194929 5.534083 7.356617 5.734776 6.595207 7.178903 8.553121 6.073598 2.152972 3.696186 4.213082 5.755288 5.832762 2.258211 3.342458 1.118970 3.187825 4.366206 3.161148 3.117336 4.241044 5.547642 5.037060 2.924078 4.143998 0.000000 4.149311 3.058809 4.580242 2.026758 3.533829 2.406806 2.835445 4.261610 2.261008 8.183787 5.108229 6.134752 4.033920 4.188513 4.408911 6.371553 6.775942 6.069443 3.104267 2.217171 3.072562 1.121471 2.226158 4.671867 5.443081 5.996418 7.038124 5.727038 4.134991 3.070856 3.585711 0.000000 3.408731 2.959756 4.499158 2.715565 5.487963 4.333350 2.100064 4.188524 3.513655 6.859750 4.218830 6.033929 4.659686 4.294000 3.213968 5.995728 5.158336 4.247029 4.504663 3.532918 3.986577 2.205541 1.106254 3.997453 5.562954 5.172263 5.754854 4.104710 5.250302 3.713797 4.745148 2.555091 0.000000 4.636096 3.619441 3.834710 2.714995 4.975692 3.998823 2.015923 4.230261 4.154409 5.778600 3.273248 5.360545 3.848133 3.320878 2.925878 4.662320 4.582584 4.573059 3.703885 2.828917 3.421658 2.206613 1.110825 3.130437 4.299711 4.042350 4.769963 3.885296 4.121254 2.563008 4.442158 3.154136 1.800306 0.000000 6.963227 5.501266 5.811850 3.334637 0.997509 2.111701 5.109047 6.079112 4.278137 8.933837 6.637000 7.136329 4.553354 4.283214 5.929652 6.261621 8.157731 8.094999 1.998549 2.459564 2.933531 3.151150 4.636360 5.472174 4.973592 6.529896 7.916481 7.377099 2.785678 3.432661 3.015905 3.068467 5.333207 5.082709 0.000000 5.780910 3.982259 3.317871 4.297340 3.180989 1.016327 3.654439 3.850160 3.129666 9.237616 4.483036 4.426186 1.939063 5.194900 6.524931 6.837462 8.544495 8.601635 2.978169 2.000356 4.286154 3.191054 4.001678 6.144779 5.762139 7.053454 8.305061 7.859204 3.336790 2.153717 4.995741 3.330076 4.965262 4.406007 2.803773 0.000000 9.218424 7.810210 7.120691 4.236739 3.747145 5.309232 6.416874 8.131135 7.446561 5.266158 6.967688 8.390022 6.145734 2.211578 4.633783 2.161945 5.634500 6.915075 2.984056 4.194413 2.922614 4.866606 5.531122 3.287451 1.079370 3.244392 4.656070 5.622834 2.273929 4.212970 3.289287 5.757666 6.259222 4.979178 4.689036 5.579369 0.000000 6.108883 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AuxInfo=1/0/N:23,25,22,26,20,19,24,27,21,28,18,16,15,17,14,6,5,10,11,12,13,9,7,4,8,3,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,26.4,27.4,28.1/rA:43S1P4P4OOOOOOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2s3;s2;;s3;s3;s3;;;;;;s5;s6s19;s4s14s19;s4s20;s7s22;s14s15;s14s16;s16s24;s10s17s26;s15s17s18;s19;s20;s21;s22;s23;s23;s5;s6;s25;s15;s18;s18;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.023836 0.000000 4.799212 3.127378 0.000000 6.079474 4.862341 6.036510 0.000000 7.237355 5.620684 6.243774 3.069660 0.000000 5.375028 3.443436 3.564090 3.663022 2.744106 0.000000 3.307801 1.804618 2.935933 3.749517 5.124292 3.143770 0.000000 3.202863 1.778312 1.732556 6.003172 6.388235 3.757273 2.548988 0.000000 3.182581 1.673181 3.778649 4.475387 4.422421 2.510386 2.719966 2.769054 0.000000 11.262472 10.117163 9.791163 6.485397 8.372103 8.901363 8.357222 10.578688 10.359438 0.000000 5.074118 3.662586 1.687349 5.833230 6.753534 4.366690 2.738544 2.724515 4.681436 8.665159 0.000000 5.766733 4.429194 1.681284 7.710772 7.772037 5.073504 4.495959 2.701101 5.155097 11.024023 2.591988 0.000000 5.669094 3.723267 1.604287 5.580976 5.110985 2.524348 3.436111 2.785724 3.668761 9.528010 2.819011 2.748563 0.000000 8.067426 6.591068 6.731317 2.396701 3.689763 4.602383 5.144244 7.272981 6.273547 4.692213 6.302568 8.272932 6.039166 0.000000 8.042425 7.099570 7.922081 2.824477 5.438146 6.216455 5.622087 8.118020 7.112022 4.172262 7.174925 9.494110 7.656431 2.503631 0.000000 9.835847 8.307993 7.755011 4.618092 5.642844 6.299871 6.677353 8.662143 8.195306 3.126230 7.049731 9.070321 7.097318 2.294230 3.623272 0.000000 9.895259 9.028862 9.427364 5.175903 7.620176 8.262005 7.382539 9.840358 9.276077 2.353617 8.361570 10.840811 9.286544 4.135827 2.424932 3.812806 0.000000 8.928981 8.461297 9.623906 4.788655 7.608934 8.287967 7.072271 9.618180 8.718803 4.695897 8.676158 11.137945 9.629411 4.861245 2.367938 5.532325 2.343365 0.000000 7.043194 5.317895 5.531495 2.419131 1.452826 2.478430 4.398304 5.934853 4.495268 7.148401 5.757020 7.089525 4.483210 2.519514 4.534591 4.393501 6.559838 6.824967 0.000000 5.672813 3.864769 4.105523 2.411695 2.466178 1.466703 2.902938 4.424785 3.295876 7.488932 4.342493 5.729599 3.293898 3.198841 4.782043 4.991391 6.799764 6.909798 1.552578 0.000000 7.295775 5.827391 6.417340 1.491825 2.400099 3.700083 4.679098 6.701463 5.228781 6.102907 6.303172 8.040170 5.634371 1.472917 3.094549 3.723839 5.222037 5.373529 1.538469 2.420218 0.000000 4.864713 3.443616 4.728123 1.486181 3.011700 2.498864 2.494822 4.561730 3.055590 7.475988 4.750391 6.408892 4.353551 3.373176 4.102797 5.444162 6.321181 5.943646 2.432096 1.550786 2.436710 0.000000 4.006702 2.852395 4.287680 2.452150 4.534909 3.385143 1.487408 3.984608 3.269188 7.428486 3.926124 5.903367 4.449943 4.122369 4.265016 5.874438 6.197474 5.712644 3.782555 2.593360 3.623376 1.543453 0.000000 8.392190 7.150025 7.466257 2.874698 4.919042 5.711832 5.585011 7.930420 7.065526 3.671471 6.768773 8.993084 7.013295 1.394075 1.385583 2.294465 2.756088 3.607776 3.819650 4.251682 2.536494 4.040704 4.410756 0.000000 9.053258 7.423426 6.972398 3.739743 4.339308 5.112742 5.925946 7.814884 7.122171 4.367805 6.517785 8.365944 6.151058 1.428922 3.600679 1.334904 4.564851 5.833723 3.099535 3.853339 2.631831 4.464421 5.152474 2.238581 0.000000 9.465435 8.160557 8.039086 4.208849 5.941101 6.620744 6.489637 8.731281 8.172315 2.434069 7.191791 9.440119 7.585053 2.258901 2.458927 1.410144 2.440324 4.147967 4.737931 5.191891 3.678449 5.233650 5.480065 1.402533 2.190195 0.000000 10.229985 9.114691 9.064332 5.292770 7.335712 7.941488 7.396380 9.715501 9.297630 1.258224 8.022350 10.409398 8.786838 3.660455 2.915535 2.626130 1.440117 3.691955 6.156776 6.495745 5.000049 6.352518 6.357308 2.496571 3.645532 1.479636 0.000000 8.922000 8.153681 8.931397 4.195411 6.847525 7.545757 6.620805 9.144983 8.339748 3.563242 7.988149 10.435479 8.803098 3.709509 1.415622 4.153311 1.322433 1.384622 5.914743 6.105173 4.489205 5.398289 5.309382 2.361434 4.533307 2.763848 2.430624 0.000000 7.874928 6.040174 5.699672 3.361544 2.120401 2.944578 5.046051 6.387843 5.268888 7.000732 5.916961 7.133767 4.490081 2.666919 5.031483 4.012306 6.781425 7.389382 1.105385 2.213170 2.224789 3.401381 4.593331 4.054258 2.689847 4.676905 6.149012 6.333671 0.000000 5.920711 4.082568 3.658606 2.913937 3.407671 2.114663 2.777718 4.327125 3.909714 6.925163 3.595264 5.228062 2.968432 3.120799 4.743617 4.499640 6.471927 6.855582 2.200929 1.106003 2.860827 2.203952 2.672572 4.066707 3.512754 4.780261 6.037030 5.945981 2.450080 0.000000 7.960232 6.599962 7.410465 2.092652 2.449501 4.432202 5.605428 7.594156 5.835972 6.477366 7.375415 9.039324 6.563351 2.137553 3.356539 4.222858 5.485448 5.477310 2.193265 3.330502 1.103386 3.200790 4.472733 2.979395 3.203913 4.117614 5.361915 4.697040 2.817103 3.913807 0.000000 4.550513 3.294228 5.111286 2.103798 2.918267 2.585207 2.944538 4.637138 2.519298 8.462583 5.402314 6.756495 4.712631 4.229317 4.853299 6.405380 7.179101 6.548601 2.886847 2.191131 3.038475 1.104777 2.204531 4.924316 5.357112 6.188899 7.303700 6.154643 3.940454 3.084003 3.517681 0.000000 3.580637 3.005464 5.060953 2.866686 5.166553 4.228362 2.127681 4.433699 3.532059 7.911434 4.693973 6.610116 5.377193 4.831736 4.464077 6.649542 6.404656 5.515227 4.607683 3.547502 4.259452 2.210745 1.104919 4.922014 5.994641 6.070457 6.796381 5.385114 5.515612 3.759354 4.941099 2.477635 0.000000 4.841979 3.736072 4.560684 2.587844 4.985924 3.987831 2.065465 4.580791 4.286760 6.455900 3.818515 6.113721 4.761513 3.680715 3.662213 5.135484 5.326345 5.095066 3.970946 2.934337 3.593423 2.182636 1.102808 3.748090 4.612685 4.664262 5.437927 4.573233 4.621856 2.651636 4.527374 3.097395 1.802067 0.000000 6.942844 5.256070 5.770661 3.711243 0.994932 2.223240 5.007559 5.881667 3.919515 9.127300 6.510417 7.218376 4.559779 4.462293 6.249289 6.330290 8.431994 8.409861 1.991292 2.512296 3.231875 3.255020 4.694563 5.719214 5.007827 6.706743 8.116636 7.662372 2.493639 3.471002 3.422679 3.022177 5.355655 5.265329 0.000000 5.524364 3.507693 2.744945 4.439055 3.644184 1.050642 3.188901 3.303401 2.906790 9.096004 3.709112 4.152483 1.498836 5.091861 6.786563 6.499680 8.657309 8.856217 3.178923 2.079460 4.428112 3.245125 3.793195 6.181620 5.388388 6.933072 8.231229 8.051793 3.361930 2.206585 5.260033 3.488815 4.716515 4.263440 3.084985 0.000000 9.295821 7.528344 6.811120 4.238619 4.067619 4.836645 6.159466 7.766337 7.083559 5.279116 6.564459 8.129355 5.789153 2.211902 4.604169 2.153290 5.645383 6.884941 2.914799 3.798652 2.972788 4.734194 5.571582 3.278258 1.086362 3.246506 4.671159 5.604526 2.153133 3.491817 3.507146 5.544650 6.498349 5.164427 4.616936 5.032801 0.000000 7.258213 6.418296 7.596048 2.174857 5.015710 5.756647 5.091191 7.594360 6.381796 5.180827 6.973759 9.215476 7.368967 2.778339 1.023886 4.382165 3.351034 2.627887 4.275138 4.398910 2.863481 3.453582 3.645546 2.093529 4.093192 3.366382 3.926649 2.164961 4.971940 4.540774 3.093450 4.069292 3.693891 3.256779 5.788848 6.417208 4.986840 0.000000 8.522604 8.173167 9.642043 4.541122 7.352291 8.119692 6.943871 9.472925 8.348945 5.613027 8.820461 11.201977 9.639665 5.050404 2.598107 6.085861 3.269231 1.016888 6.732914 6.811412 5.282782 5.690027 5.526525 3.963739 6.189048 4.763511 4.535978 2.118520 7.419346 6.908395 5.281732 6.142013 5.183701 5.090128 8.143048 8.773865 7.188420 2.474481 0.000000 9.694523 9.312440 10.412750 5.790471 8.605703 9.246279 7.899366 10.431188 9.656920 4.732982 9.365603 11.878174 10.483729 5.721649 3.278606 6.108249 2.496931 1.017657 7.788002 7.859158 6.339605 6.915712 6.590981 4.400014 6.574298 4.698805 3.936208 2.044089 8.304311 7.739339 6.441661 7.538603 6.367512 5.914206 9.410600 9.775942 7.647672 3.634560 1.758411 0.000000 4.142835 2.355512 3.553970 4.016025 3.552672 1.440965 2.761083 3.057979 1.083444 9.770975 4.487989 5.030042 3.027011 5.538557 6.705512 7.405746 8.857991 8.531744 3.570790 2.421890 4.504552 2.619295 3.193523 6.474504 6.272179 7.521665 8.740572 7.998127 4.260243 3.101222 5.150089 2.262116 3.743186 4.090342 2.998775 1.964761 6.135988 6.068759 8.235571 9.490937 0.000000 4.511898 3.178329 2.236252 5.074764 6.359959 4.150988 1.939370 2.755836 4.288047 8.162801 1.006851 3.442405 3.213468 5.745187 6.371727 6.669080 7.636277 7.782623 5.355264 3.909743 5.711864 4.036103 3.027504 6.104920 6.144756 6.640603 7.430421 7.173535 5.666099 3.230779 6.768988 4.720394 3.744268 2.896126 6.217722 3.718925 6.328631 6.113248 7.886960 8.482668 4.167605 0.000000 6.351921 4.959145 2.288466 8.207607 7.904482 5.233149 5.185907 3.233350 5.428918 11.658565 3.471477 0.991777 2.854873 8.725694 10.126356 9.528381 11.540147 11.876934 7.335048 6.071315 8.425897 6.887049 6.563205 9.555805 8.753022 10.003050 11.048385 11.132139 7.307854 5.651160 9.383380 7.157854 7.298834 6.839342 7.259817 4.266147 8.401973 9.841923 11.922078 12.648615 5.239889 4.310040 0.000000 0.2304519 0.0761888 0.0731864 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= 312 313 314 314 315 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 17415 LenP2D= 51631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.49D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 318 319 319 319 319 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2493.76782004712 -2491.35090378797 2.416916259146 -2493.59907945136 -2.248175663387 -2490.95051086595 2.648568585408 -2494.59475067528 -3.644239809331 -2494.61220913657 -0.017458461291 -2494.63098029730 -0.018771160729 -2494.63270474475 -0.001724447447 -2494.63370071128 -0.000995966533 -2494.63383892592 -0.000138214635 -2494.63391430810 -0.000075382185 -2494.63391989135 -0.000005583251 -2494.63401718840 -0.000097297047 -2494.63402003275 -0.000002844349 -2494.63401844621 0.000001586541 -2494.63402105673 -0.000002610520 -2494.63402111535 -0.000000058624 -2494.63402111919 -0.000000003836 -2494.63402111941 -0.000000000221 -2494.63402111959 -0.000000000178 -2494.63402111946 0.000000000122 -2494.63402112 21 2.487518132300e+03 -1.307673123264e+04 4.497038166129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 402653184 MDV= 402424403 LenX= 402424403 LenY= 402312406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40101800e+00 -5.72889711e-02 -3.10983156e+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 32 33 34 35 36 37 38 39 40 41 42 43 16 15 15 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010277166 -0.104829657 -0.035155784 0.004926973 0.045311834 0.016673198 0.029383357 -0.059591451 0.026752083 -0.010419975 -0.006484516 -0.007108874 0.006489441 0.014776938 -0.027563783 0.036809022 0.008709869 -0.006873279 -0.028527940 -0.005382238 0.006217251 0.042953576 -0.015702529 -0.003318842 0.003750424 0.051379014 -0.027497666 -0.031660651 0.017199729 0.076568492 -0.026692509 -0.025787233 0.039831461 0.044772321 0.011785932 0.016188625 -0.024753193 0.107129120 -0.032393537 -0.003509069 0.003890501 0.015171118 -0.017239801 0.000812759 0.008072762 0.001019446 0.010000013 0.002993932 -0.004336318 -0.006631162 -0.004714273 0.004243383 0.005635744 0.012879550 -0.016546451 0.004091305 0.010902026 -0.006424546 -0.005457754 0.011260286 -0.014238053 0.005257716 0.006677501 -0.001915565 -0.006840844 -0.008857006 -0.014960119 0.001307761 0.008810410 0.001949426 -0.001427553 0.002421993 -0.001567899 -0.017277947 -0.007715735 0.001643559 -0.002891668 -0.007518745 0.032034695 -0.015962420 -0.072229441 0.007397134 0.001204223 -0.010514801 -0.001994448 -0.010485455 -0.000992947 -0.006624764 -0.001271055 -0.009754956 0.007670430 0.004772040 0.009340364 0.005214223 -0.000219166 0.013675368 -0.000009333 0.000178797 -0.001169405 -0.004589689 0.001822637 -0.006895808 0.000698147 0.002272822 0.004638749 -0.011424923 -0.006853517 -0.005583598 0.000661431 0.005380503 -0.000066014 0.000755424 -0.001197556 0.001254491 0.007078597 -0.001889237 -0.010895093 -0.004153310 0.004924824 0.001850037 -0.008758564 -0.014694872 -0.009002992 0.016963917 0.012429474 -0.000085070 -0.005790642 -0.009395725 0.003727950 0.107129120 0.022649870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2494.73503212637 -2494.73505792669 -0.000025800315 -2494.73505375506 0.000004171624 -2494.73505889272 -0.000005137656 -2494.73505899712 -0.000000104399 -2494.73505902239 -0.000000025277 -2494.73505902569 -0.000000003301 -2494.73505902584 -0.000000000149 -2494.73505902592 -0.000000000079 -2494.73505903 9 2.485530995649e+03 -1.279400319614e+04 4.356891061580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 402653184 MDV= 402424403 LenX= 402424403 LenY= 402312406 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74118 1.22716 0.97949 1.00816 1.10460 0.91230 1.80331 1.78624 1.80271 0.21080 0.21328 0.21052 0.75008 0.54010 0.74899 0.85609 0.40804 0.80417 0.74236 1.22715 0.95573 1.02563 1.04969 0.43190 1.82663 1.83251 1.82644 0.16673 0.16273 0.16646 0.50651 0.61358 0.51025 0.39044 0.31150 0.32528 0.74223 1.22737 0.95309 1.02894 1.05145 0.18294 1.82959 1.83077 1.82784 0.16559 0.16502 0.16613 0.55322 0.56963 0.53157 0.24377 0.19833 0.24972 1.13239 0.85935 0.94212 0.92538 1.01538 1.04791 1.34326 0.28331 0.30079 0.46675 1.13233 0.85944 0.94409 0.92636 1.10262 1.31744 1.02361 0.33005 0.49261 0.30524 1.13222 0.85963 0.92286 0.92957 1.01999 1.28236 1.17133 0.28909 0.54020 0.41046 1.13244 0.85944 0.93288 0.94191 0.97048 1.30637 1.11297 0.31150 0.53381 0.48318 1.13253 0.85929 0.93804 0.98509 1.13795 1.16978 1.07233 0.49863 0.47484 0.42118 1.13241 0.85936 0.94082 0.96584 1.23519 1.04410 1.14165 0.53192 0.30514 0.46693 1.13254 0.85913 0.97822 0.85854 1.10215 1.22933 1.03523 0.37066 0.41033 0.23152 1.13239 0.85941 0.94429 0.96416 1.12079 1.19097 1.12177 0.38723 0.45305 0.46153 1.13237 0.85946 0.94438 0.95488 1.02923 1.18387 1.22859 0.33922 0.44062 0.51883 1.13256 0.85927 0.94685 0.99580 1.17384 0.99546 1.19410 0.51577 0.35619 0.52017 1.15922 0.83093 0.82809 0.71248 1.08230 1.01478 0.98830 0.31337 0.19148 0.10845 1.15905 0.83121 0.82187 0.72336 1.08546 1.01196 1.04844 0.29292 0.19489 0.26357 1.15988 0.83018 0.89662 0.77704 0.87052 0.95055 1.06702 0.13320 0.12535 0.20241 1.15967 0.83045 0.87820 0.71515 1.01852 0.99970 0.93824 0.32155 0.20397 -0.00916 1.15906 0.83137 0.81938 0.73149 1.13146 1.02684 0.99785 0.43417 0.29597 0.19287 1.17440 0.81399 0.74100 0.58971 0.87064 0.91635 0.77772 0.04959 0.18958 0.00553 1.17443 0.81404 0.74163 0.57066 0.75394 0.87289 0.92477 0.05234 0.03915 0.23269 1.17450 0.81398 0.75378 0.58344 0.93902 0.74460 0.83184 0.10715 0.02635 0.10999 1.17445 0.81403 0.74771 0.54759 0.68979 0.89001 0.96811 0.03349 0.01270 0.16795 1.17446 0.81409 0.74939 0.62221 0.66951 0.93801 0.96372 0.04482 0.14050 0.20775 1.17424 0.81412 0.76334 0.18958 0.85037 0.83484 0.91846 0.08610 -0.01750 0.01307 1.17439 0.81422 0.77510 0.43166 0.89277 0.88418 0.79892 0.19830 0.14846 0.13445 1.17426 0.81402 0.75243 0.44523 0.88969 0.85469 0.87770 0.13670 0.10443 0.09326 1.17451 0.81405 0.78850 0.26964 0.80671 0.83242 0.85830 0.19729 0.17904 0.06265 1.17443 0.81441 0.78249 0.17351 0.81541 0.83325 0.88066 0.17968 0.07024 0.12633 0.51575 0.23510 0.51199 0.21441 0.50976 0.18072 0.51133 0.19547 0.51086 0.23408 0.50978 0.23073 0.47312 0.15008 0.42118 0.13856 0.51255 0.22164 0.47882 0.16917 0.49321 0.19688 0.48323 0.16141 0.41376 0.15846 0.44671 0.10828 0.46107 0.11849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P P O O O O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.107218 0.928492 1.482810 -0.316629 -0.433792 -0.557708 -0.584984 -0.689652 -0.623370 -0.207657 -0.635587 -0.631458 -0.690017 -0.229396 -0.432731 -0.012756 -0.056284 -0.620467 -0.128514 -0.176536 -0.084637 -0.045825 -0.324476 0.373381 -0.252446 -0.142414 0.016882 0.149590 0.249144 0.273600 0.309525 0.293196 0.255054 0.259492 0.376804 0.440256 0.265807 0.352014 0.309909 0.355364 0.427783 0.445013 0.420437 0.00000 1.85470064e+00 -2.18318593e-01 -3.38040393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7142 -0.5549 -8.5921 9.8161 -204.8020 -179.3473 -237.4041 35.2625 48.3467 -5.9860 2.3825 27.8371 -30.2196 35.2625 48.3467 -5.9860 -28.6960 -40.8801 -34.5261 -117.0155 10.1832 -152.1293 36.1083 -37.8597 13.5746 5.7891 -12448.2368 -3124.6158 -4329.3283 1716.6532 2728.5952 868.9940 -398.7449 2292.4974 -498.4575 -2560.3039 -3694.8114 -1228.5063 -157.7626 624.0105 410.5874 0 -2494.735059 8.548E-9 6.376E-5 1.7713054,20.6962366,-22.467542,26.2168355,35.9446134,-4.4504751 C01 [X(C10H15N5O10P2S1)] 1.8547006 -0.2183186 -3.3804039 @ -0.000001092 0.000039865 0.000000627 0.000032833 -0.000054230 0.000029581 -0.000029500 -0.000100898 0.000072522 -0.000032414 -0.000053719 -0.000063672 0.000121808 0.000022531 -0.000159347 0.000215428 0.000002802 -0.000015120 -0.000007137 0.000034946 0.000051603 0.000027628 -0.000012524 -0.000100310 -0.000115027 0.000214667 0.000082675 -0.000000458 -0.000000693 0.000125408 -0.000125104 -0.000033460 -0.000102417 0.000031049 -0.000003403 0.000049675 -0.000065186 0.000121926 -0.000039820 0.000085051 -0.000055176 0.000062280 -0.000025635 -0.000045684 0.000053542 0.000088250 -0.000004314 0.000038938 -0.000013160 -0.000004833 0.000023039 0.000039415 -0.000027184 0.000007953 -0.000057156 -0.000058137 0.000221023 -0.000063083 -0.000027291 -0.000025410 0.000033920 0.000077376 -0.000001969 0.000031028 -0.000008621 0.000044856 -0.000009648 -0.000006403 0.000028014 -0.000025283 0.000035910 -0.000020555 -0.000101591 0.000043026 -0.000055274 -0.000025147 -0.000024550 -0.000002840 -0.000047944 0.000040961 -0.000174678 0.000047181 0.000058016 -0.000039206 0.000022186 -0.000008844 -0.000028861 0.000015655 0.000007982 0.000009690 -0.000001610 -0.000023121 0.000017059 0.000006937 -0.000015387 -0.000002065 -0.000005860 0.000004563 -0.000017884 -0.000008160 -0.000001457 -0.000005118 -0.000068159 0.000024309 0.000012971 -0.000139747 -0.000038170 -0.000049913 0.000014128 -0.000001811 -0.000011610 -0.000001448 0.000022941 -0.000018007 -0.000028660 0.000016740 -0.000034212 -0.000016239 -0.000001695 0.000007485 0.000088386 -0.000165424 -0.000028870 0.000103433 0.000054664 0.000072939 0.000010131 -0.000046195 -0.000014722 444.147022 AuxInfo=1/0/N:23,25,22,26,20,19,24,27,21,28,18,16,15,17,14,6,5,10,11,12,13,9,7,4,8,3,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,26.4,27.4,28.1/rA:43S1P4P4OOOOOOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2s3;s2;;s3;s3;s3;;;;;;s5;s6s19;s4s14s19;s4s20;s7s22;s14s15;s14s16;s16s24;s10s17s26;s15s17s18;s19;s20;s21;s22;s23;s23;s5;s6;s25;s15;s18;s18;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000196042 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C10H15N5O10P2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 444.147022 0 1 AuxInfo=1/0/N:23,25,22,26,20,19,24,27,21,28,18,16,15,17,14,6,5,10,11,12,13,9,7,4,8,3,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,26.4,27.4,28.1/rA:43S1P4P4OOOOOOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2s3;s2;;s3;s3;s3;;;;;;s5;s6s19;s4s14s19;s4s20;s7s22;s14s15;s14s16;s16s24;s10s17s26;s15s17s18;s19;s20;s21;s22;s23;s23;s5;s6;s25;s15;s18;s18;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1048.inp" -scrdir="/scratch/" chk=000196042-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196042 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 32 31 31 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000408 0.000102 0.091831 0.026366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.816339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3456.8461036618 334 768 334 118 118 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.147022 AuxInfo=1/0/N:23,25,22,26,20,19,24,27,21,28,18,16,15,17,14,6,5,10,11,12,13,9,7,4,8,3,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,26.4,27.4,28.1/rA:43S1P4P4OOOOOOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2s3;s2;;s3;s3;s3;;;;;;s5;s6s19;s4s14s19;s4s20;s7s22;s14s15;s14s16;s16s24;s10s17s26;s15s17s18;s19;s20;s21;s22;s23;s23;s5;s6;s25;s15;s18;s18;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.023836 0.000000 4.799212 3.127378 0.000000 6.079474 4.862341 6.036510 0.000000 7.237355 5.620684 6.243774 3.069660 0.000000 5.375028 3.443437 3.564090 3.663022 2.744106 0.000000 3.307801 1.804618 2.935933 3.749517 5.124292 3.143770 0.000000 3.202863 1.778312 1.732556 6.003172 6.388235 3.757273 2.548988 0.000000 3.182581 1.673182 3.778649 4.475387 4.422421 2.510386 2.719965 2.769054 0.000000 11.262471 10.117163 9.791163 6.485397 8.372102 8.901362 8.357222 10.578688 10.359438 0.000000 5.074118 3.662586 1.687349 5.833231 6.753534 4.366691 2.738544 2.724515 4.681436 8.665159 0.000000 5.766732 4.429194 1.681284 7.710772 7.772037 5.073505 4.495959 2.701100 5.155097 11.024023 2.591988 0.000000 5.669093 3.723267 1.604287 5.580976 5.110985 2.524348 3.436111 2.785725 3.668761 9.528010 2.819012 2.748563 0.000000 8.067426 6.591068 6.731318 2.396701 3.689762 4.602383 5.144245 7.272981 6.273547 4.692212 6.302569 8.272932 6.039166 0.000000 8.042425 7.099570 7.922081 2.824477 5.438145 6.216455 5.622086 8.118020 7.112022 4.172262 7.174925 9.494110 7.656430 2.503632 0.000000 9.835847 8.307993 7.755012 4.618092 5.642843 6.299871 6.677353 8.662144 8.195306 3.126230 7.049732 9.070322 7.097318 2.294230 3.623272 0.000000 9.895259 9.028862 9.427364 5.175903 7.620176 8.262005 7.382539 9.840358 9.276076 2.353617 8.361570 10.840811 9.286544 4.135827 2.424933 3.812806 0.000000 8.928980 8.461297 9.623906 4.788655 7.608933 8.287966 7.072271 9.618180 8.718803 4.695897 8.676159 11.137945 9.629411 4.861246 2.367939 5.532325 2.343365 0.000000 7.043193 5.317895 5.531495 2.419130 1.452826 2.478430 4.398303 5.934853 4.495268 7.148400 5.757020 7.089525 4.483210 2.519514 4.534590 4.393501 6.559838 6.824966 0.000000 5.672813 3.864770 4.105523 2.411695 2.466178 1.466703 2.902938 4.424785 3.295876 7.488931 4.342494 5.729599 3.293897 3.198841 4.782043 4.991391 6.799764 6.909798 1.552578 0.000000 7.295774 5.827391 6.417340 1.491825 2.400098 3.700082 4.679098 6.701463 5.228781 6.102907 6.303172 8.040170 5.634371 1.472918 3.094549 3.723839 5.222037 5.373530 1.538468 2.420218 0.000000 4.864714 3.443617 4.728123 1.486181 3.011700 2.498864 2.494822 4.561731 3.055590 7.475987 4.750391 6.408893 4.353551 3.373176 4.102796 5.444162 6.321181 5.943645 2.432095 1.550786 2.436709 0.000000 4.006702 2.852396 4.287681 2.452149 4.534909 3.385144 1.487408 3.984609 3.269189 7.428485 3.926125 5.903367 4.449943 4.122368 4.265015 5.874437 6.197473 5.712643 3.782554 2.593360 3.623375 1.543453 0.000000 8.392190 7.150026 7.466257 2.874699 4.919042 5.711833 5.585011 7.930421 7.065527 3.671470 6.768774 8.993085 7.013295 1.394075 1.385583 2.294465 2.756087 3.607776 3.819650 4.251682 2.536495 4.040704 4.410756 0.000000 9.053257 7.423426 6.972398 3.739743 4.339307 5.112741 5.925945 7.814884 7.122170 4.367805 6.517785 8.365944 6.151057 1.428922 3.600679 1.334905 4.564851 5.833724 3.099534 3.853338 2.631831 4.464420 5.152473 2.238581 0.000000 9.465435 8.160557 8.039085 4.208849 5.941101 6.620743 6.489637 8.731280 8.172314 2.434069 7.191791 9.440119 7.585053 2.258901 2.458927 1.410144 2.440325 4.147968 4.737930 5.191891 3.678449 5.233649 5.480064 1.402533 2.190196 0.000000 10.229985 9.114691 9.064333 5.292770 7.335713 7.941488 7.396380 9.715501 9.297630 1.258223 8.022351 10.409399 8.786838 3.660456 2.915536 2.626131 1.440117 3.691955 6.156776 6.495746 5.000050 6.352518 6.357308 2.496571 3.645534 1.479637 0.000000 8.922000 8.153681 8.931397 4.195411 6.847525 7.545757 6.620806 9.144984 8.339748 3.563242 7.988150 10.435479 8.803098 3.709510 1.415622 4.153311 1.322433 1.384623 5.914743 6.105173 4.489205 5.398289 5.309382 2.361433 4.533307 2.763848 2.430624 0.000000 7.874928 6.040174 5.699672 3.361544 2.120400 2.944578 5.046051 6.387843 5.268888 7.000732 5.916961 7.133767 4.490081 2.666919 5.031483 4.012306 6.781425 7.389382 1.105385 2.213170 2.224789 3.401381 4.593330 4.054258 2.689846 4.676905 6.149012 6.333671 0.000000 5.920711 4.082568 3.658605 2.913937 3.407671 2.114663 2.777718 4.327125 3.909713 6.925163 3.595264 5.228062 2.968432 3.120799 4.743617 4.499640 6.471927 6.855582 2.200929 1.106003 2.860828 2.203952 2.672571 4.066707 3.512754 4.780261 6.037031 5.945982 2.450080 0.000000 7.960233 6.599962 7.410465 2.092652 2.449501 4.432203 5.605428 7.594156 5.835972 6.477366 7.375416 9.039325 6.563351 2.137554 3.356538 4.222859 5.485447 5.477310 2.193265 3.330502 1.103386 3.200790 4.472732 2.979396 3.203913 4.117614 5.361915 4.697040 2.817104 3.913807 0.000000 4.550513 3.294229 5.111286 2.103798 2.918267 2.585208 2.944538 4.637138 2.519298 8.462582 5.402315 6.756495 4.712631 4.229317 4.853298 6.405380 7.179100 6.548600 2.886847 2.191132 3.038474 1.104777 2.204531 4.924316 5.357111 6.188899 7.303700 6.154643 3.940454 3.084004 3.517681 0.000000 3.580636 3.005464 5.060953 2.866686 5.166553 4.228362 2.127681 4.433699 3.532059 7.911434 4.693973 6.610116 5.377193 4.831737 4.464076 6.649542 6.404656 5.515227 4.607682 3.547502 4.259452 2.210745 1.104920 4.922015 5.994641 6.070457 6.796382 5.385114 5.515611 3.759354 4.941099 2.477635 0.000000 4.841978 3.736071 4.560684 2.587845 4.985924 3.987831 2.065464 4.580791 4.286759 6.455900 3.818515 6.113720 4.761513 3.680715 3.662213 5.135485 5.326346 5.095066 3.970946 2.934338 3.593423 2.182636 1.102807 3.748091 4.612685 4.664262 5.437928 4.573233 4.621856 2.651636 4.527375 3.097395 1.802067 0.000000 6.942844 5.256071 5.770661 3.711243 0.994932 2.223240 5.007559 5.881667 3.919515 9.127300 6.510418 7.218377 4.559779 4.462293 6.249289 6.330290 8.431994 8.409861 1.991292 2.512297 3.231874 3.255020 4.694563 5.719214 5.007826 6.706743 8.116636 7.662372 2.493639 3.471002 3.422679 3.022177 5.355654 5.265329 0.000000 5.524363 3.507693 2.744945 4.439054 3.644184 1.050641 3.188900 3.303401 2.906789 9.096004 3.709112 4.152483 1.498836 5.091861 6.786562 6.499681 8.657309 8.856217 3.178923 2.079460 4.428112 3.245125 3.793195 6.181620 5.388388 6.933072 8.231230 8.051793 3.361930 2.206585 5.260033 3.488816 4.716514 4.263440 3.084986 0.000000 9.295822 7.528345 6.811121 4.238619 4.067619 4.836645 6.159467 7.766337 7.083559 5.279115 6.564460 8.129355 5.789154 2.211902 4.604169 2.153290 5.645383 6.884941 2.914800 3.798652 2.972788 4.734194 5.571581 3.278258 1.086361 3.246505 4.671159 5.604526 2.153133 3.491818 3.507146 5.544650 6.498349 5.164428 4.616937 5.032801 0.000000 7.258213 6.418296 7.596048 2.174857 5.015709 5.756647 5.091191 7.594360 6.381795 5.180827 6.973760 9.215476 7.368967 2.778339 1.023886 4.382164 3.351034 2.627887 4.275137 4.398910 2.863481 3.453582 3.645545 2.093529 4.093192 3.366382 3.926649 2.164961 4.971940 4.540774 3.093449 4.069291 3.693892 3.256780 5.788847 6.417208 4.986840 0.000000 8.522604 8.173167 9.642043 4.541122 7.352291 8.119692 6.943871 9.472925 8.348945 5.613027 8.820461 11.201977 9.639665 5.050404 2.598107 6.085861 3.269231 1.016888 6.732914 6.811412 5.282783 5.690027 5.526525 3.963739 6.189049 4.763512 4.535978 2.118520 7.419346 6.908395 5.281732 6.142013 5.183701 5.090128 8.143048 8.773865 7.188420 2.474481 0.000000 9.694523 9.312440 10.412750 5.790471 8.605703 9.246279 7.899366 10.431188 9.656920 4.732982 9.365603 11.878174 10.483729 5.721649 3.278606 6.108249 2.496931 1.017658 7.788002 7.859158 6.339606 6.915712 6.590981 4.400014 6.574298 4.698805 3.936208 2.044090 8.304311 7.739340 6.441661 7.538602 6.367512 5.914206 9.410600 9.775942 7.647672 3.634560 1.758410 0.000000 4.142835 2.355512 3.553970 4.016026 3.552672 1.440966 2.761083 3.057979 1.083443 9.770974 4.487989 5.030042 3.027011 5.538558 6.705512 7.405746 8.857991 8.531745 3.570791 2.421891 4.504552 2.619296 3.193524 6.474505 6.272179 7.521665 8.740573 7.998128 4.260244 3.101222 5.150090 2.262117 3.743186 4.090342 2.998776 1.964761 6.135989 6.068759 8.235571 9.490938 0.000000 4.511897 3.178329 2.236252 5.074764 6.359959 4.150988 1.939370 2.755836 4.288047 8.162801 1.006851 3.442405 3.213468 5.745187 6.371727 6.669081 7.636277 7.782623 5.355264 3.909743 5.711864 4.036104 3.027504 6.104920 6.144756 6.640603 7.430422 7.173536 5.666099 3.230779 6.768989 4.720394 3.744269 2.896126 6.217722 3.718925 6.328632 6.113248 7.886960 8.482668 4.167605 0.000000 6.351921 4.959145 2.288466 8.207607 7.904482 5.233149 5.185907 3.233350 5.428918 11.658565 3.471477 0.991777 2.854874 8.725694 10.126356 9.528382 11.540147 11.876934 7.335049 6.071315 8.425897 6.887050 6.563206 9.555805 8.753022 10.003050 11.048385 11.132139 7.307854 5.651160 9.383381 7.157855 7.298834 6.839342 7.259818 4.266148 8.401973 9.841923 11.922078 12.648615 5.239889 4.310040 0.000000 C10H15N5O10P2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.147022 AuxInfo=1/0/N:23,25,22,26,20,19,24,27,21,28,18,16,15,17,14,6,5,10,11,12,13,9,7,4,8,3,2,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,18.1,21.1,26.4,27.4,28.1/rA:43S1P4P4OOOOOOO1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2s3;s2;;s3;s3;s3;;;;;;s5;s6s19;s4s14s19;s4s20;s7s22;s14s15;s14s16;s16s24;s10s17s26;s15s17s18;s19;s20;s21;s22;s23;s23;s5;s6;s25;s15;s18;s18;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2304519 0.0761888 0.0731864 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= 22155 NPrTT= 111315 LenC2= 17415 LenP2D= 51631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.49D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 313 314 315 315 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2493.83309383501 -2491.29560987105 2.537483963958 -2491.79193112245 -0.496321251403 -2492.24947724677 -0.457546124316 -2494.60410294954 -2.354625702771 -2494.62067116037 -0.016568210835 -2494.72142929822 -0.100758137842 -2494.73111678636 -0.009687488141 -2494.73305107372 -0.001934287360 -2494.73402179233 -0.000970718610 -2494.73437538059 -0.000353588262 -2494.73478107018 -0.000405689589 -2494.73493351072 -0.000152440537 -2494.73495704547 -0.000023534759 -2494.73484052664 0.000116518830 -2494.73484262685 -0.000002100209 -2494.73484187693 0.000000749924 -2494.73484419189 -0.000002314961 -2494.73484437052 -0.000000178627 -2494.73484437968 -0.000000009158 -2494.73484438045 -0.000000000779 -2494.73484438056 -0.000000000103 -2494.73484438071 -0.000000000156 -2494.73484438 23 2.485532051559e+03 -1.279400490655e+04 4.356891906945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357856 IEndB= 357856 NGot= 402653184 MDV= 402423859 LenX= 402423859 LenY= 402311862 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 5.79D+02 8.49D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.83D+02 2.42D+00. 129 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.51D+00 8.49D-02. 129 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 2.25D-03 5.90D-03. 121 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.00D-06 6.79D-05. 26 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 8.08D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 1.53D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 666 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.712 11.002 273.796 26.878 5.520 194.113 418.643 62.570 583.689 88.012 29.867 398.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9384.700S Wed Nov 1 03:49:50 2017 -88.11436 -76.59684 -76.56427 -18.85847 -18.85830 -18.85348 -18.84510 -18.83955 -18.83580 -18.82486 -18.81648 -18.80756 -18.71697 -14.09738 -14.07902 -14.04043 -14.01242 -13.98553 -10.05168 -10.03850 -10.02530 -10.01859 -10.01735 -10.01717 -10.00778 -9.99025 -9.98047 -9.93992 -7.71496 -6.56388 -6.53232 -5.74209 -5.72795 -5.72623 -4.78069 -4.78007 -4.77980 -4.74924 -4.74831 -4.74804 -1.05598 -1.02948 -1.01816 -1.00555 -0.99763 -0.97921 -0.97684 -0.97296 -0.96578 -0.94524 -0.94227 -0.92029 -0.86147 -0.84593 -0.81251 -0.76997 -0.75568 -0.73711 -0.71013 -0.68044 -0.66151 -0.62471 -0.61771 -0.61386 -0.60265 -0.59690 -0.57782 -0.55998 -0.54969 -0.54665 -0.53531 -0.53361 -0.51730 -0.51286 -0.50790 -0.50175 -0.48584 -0.48294 -0.47195 -0.46127 -0.45849 -0.44873 -0.44635 -0.43418 -0.43219 -0.42307 -0.41805 -0.41452 -0.40970 -0.39551 -0.38562 -0.38305 -0.37953 -0.37388 -0.36397 -0.35691 -0.35154 -0.34293 -0.33817 -0.33731 -0.33461 -0.33027 -0.32691 -0.32043 -0.31167 -0.30823 -0.30253 -0.30010 -0.28284 -0.27102 -0.26507 -0.26390 -0.25703 -0.23430 -0.22080 -0.22026 -0.20323 -0.18295 -0.14533 -0.10780 -0.07827 -0.05687 -0.05317 -0.04891 -0.04040 -0.03449 -0.02114 -0.01418 -0.00064 0.00976 0.01903 0.02287 0.02735 0.03367 0.04220 0.04840 0.05627 0.06500 0.06826 0.07216 0.07896 0.08442 0.08851 0.09411 0.09872 0.10166 0.11069 0.11561 0.12252 0.13823 0.14365 0.15755 0.16340 0.16490 0.17079 0.19347 0.19546 0.20087 0.20728 0.21401 0.22361 0.22452 0.23131 0.23555 0.24854 0.25552 0.25608 0.26675 0.26737 0.27757 0.28773 0.29492 0.29886 0.31286 0.31558 0.32427 0.32481 0.33048 0.33919 0.34085 0.34599 0.35017 0.35821 0.36175 0.36953 0.37079 0.38002 0.38556 0.39169 0.40109 0.40864 0.41181 0.41600 0.42447 0.42892 0.43869 0.44948 0.45800 0.46018 0.46238 0.47542 0.48568 0.50093 0.51323 0.52207 0.52377 0.53207 0.53562 0.53829 0.54145 0.54814 0.55717 0.56323 0.58013 0.58762 0.59666 0.59735 0.61646 0.61800 0.62043 0.62698 0.63964 0.65325 0.65842 0.66574 0.67054 0.69624 0.69861 0.71259 0.71771 0.72283 0.73963 0.74111 0.76790 0.77341 0.78678 0.79153 0.80105 0.81062 0.81749 0.82060 0.82717 0.83565 0.84150 0.84589 0.86454 0.87591 0.88755 0.89833 0.90329 0.90981 0.91915 0.92364 0.92840 0.93796 0.95213 0.96946 0.97628 0.97848 0.99537 0.99974 1.01173 1.02105 1.03335 1.04810 1.05714 1.06878 1.08380 1.09554 1.11441 1.12590 1.13640 1.16545 1.16732 1.18668 1.24466 1.25826 1.26805 1.29918 1.31888 1.35434 1.40608 1.41262 1.42809 1.45306 1.47237 1.51205 1.57213 1.61228 1.67993 1.71855 1.74364 1.77626 1.83570 4.51911 4.54984 4.55675 4.58796 4.59870 4.61109 5.07551 5.07808 5.17528 6.04117 6.12728 7.23787 22.31866 22.36343 22.40881 22.46785 22.47830 22.51000 22.54757 22.56302 22.58534 22.69030 31.42153 31.46286 31.48084 31.53066 31.54667 41.33571 41.35049 41.38326 41.39869 41.46337 41.48416 41.49233 41.51066 41.54060 41.58978 166.37051 166.46913 191.41570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P P O O O O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.107444 0.929443 1.483088 -0.316508 -0.433808 -0.557702 -0.585226 -0.689884 -0.623575 -0.207645 -0.635683 -0.631470 -0.690085 -0.229362 -0.432883 -0.012823 -0.056203 -0.620382 -0.128477 -0.176319 -0.084892 -0.046067 -0.324653 0.373735 -0.252508 -0.142235 0.016804 0.149383 0.249127 0.273521 0.309496 0.293216 0.255109 0.259518 0.376802 0.440234 0.265844 0.352065 0.309902 0.355364 0.427741 0.444989 0.420450 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 20 21 22 23 24 25 26 27 28 S P P O O O O O O O O O O N N N N N C C C C C C C C C C -0.107444 0.929443 1.483088 -0.316508 -0.057006 -0.117468 -0.585226 -0.689884 -0.195834 -0.207645 -0.190694 -0.211019 -0.690085 -0.229362 -0.080818 -0.012823 -0.056203 0.044884 0.120650 0.097202 0.224605 0.247149 0.189974 0.373735 0.013336 -0.142235 0.016804 0.149383 0.00000 2.74844320e+00 1.21118814e+00 2.42725880e+00 2.61712309e+02 1.10020334e+01 2.73795691e+02 2.68781991e+01 5.51989594e+00 1.94112817e+02 -9.1416 -7.7560 -2.6246 0.0003 0.0007 0.0018 10.7348 15.0752 28.9035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3728 15.0060 28.7763 41.7222 66.1613 70.0004 93.1071 101.1773 107.2964 113.5997 117.8623 130.9061 161.9819 176.3237 180.4323 186.8721 198.1378 205.1558 215.0872 230.6024 241.6116 246.0206 280.6299 283.6454 287.0393 302.4511 305.5715 314.9280 326.0115 330.4077 333.2962 341.5662 367.6556 396.4019 401.8925 419.7728 445.1297 461.4374 471.8232 483.9427 498.8034 520.0210 535.8118 538.7725 570.6982 596.3919 607.0750 613.6579 631.7397 637.3051 644.1228 648.6400 681.9497 691.8685 717.2887 724.6146 740.2343 750.9239 774.1295 778.5599 787.6201 816.2033 830.6124 843.5685 861.0623 924.8420 932.5830 937.3590 966.6042 972.5809 986.2638 999.0347 1023.3400 1035.3089 1037.7988 1055.7467 1056.4335 1074.8129 1124.7277 1135.0573 1143.2136 1163.5754 1170.6836 1197.2668 1206.6534 1228.7940 1246.9404 1272.9146 1281.8152 1295.9259 1303.4580 1307.6480 1314.1589 1314.3828 1331.1530 1345.3012 1368.9523 1385.0586 1389.2544 1393.6585 1418.9580 1461.3849 1510.2577 1525.0120 1533.9439 1600.6421 1623.5782 1645.4424 2116.9957 2602.0531 3019.7295 3022.4424 3034.2101 3043.4416 3055.2907 3099.3788 3244.3141 3344.7834 3504.7204 3512.6365 3546.6152 3592.7033 3698.2395 11.6942 6.9929 10.1379 8.7452 9.1089 12.0574 7.1560 10.2397 6.7794 8.2996 7.0411 4.8918 3.5076 6.6659 7.5506 7.6643 7.3951 5.7540 7.3779 2.3782 6.4564 8.2350 1.9337 7.4546 1.6822 6.7053 5.0594 5.7535 7.0102 4.6765 6.6686 6.0285 7.1046 6.8284 3.6474 7.4589 2.4942 1.7659 5.4380 7.7590 6.6679 7.5659 1.7673 2.1252 4.4473 1.4000 1.5734 2.0524 6.7717 12.2015 5.9713 9.9301 5.1351 7.7954 14.1451 1.6124 6.4564 13.2939 5.9985 7.2884 5.6303 3.0413 7.8166 13.5528 3.9842 2.9159 6.7332 6.5396 2.5484 2.3715 3.2657 4.2767 3.2336 2.5338 2.1064 1.3901 2.8716 2.9722 2.9464 1.2581 3.6458 3.3326 1.2813 1.4354 1.5179 1.1915 1.8098 1.3755 1.4087 1.2122 1.3862 1.3111 1.5628 1.3290 3.8504 1.2715 1.3154 1.5102 4.5769 1.4527 4.9961 1.0814 1.0987 5.6265 3.9823 1.6329 7.6484 3.7546 1.0909 1.0730 1.0591 1.0847 1.0873 1.0866 1.0878 1.1081 1.0976 1.0648 1.0788 1.0650 1.0454 1.0667 1.1048 0.0007 0.0009 0.0049 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