Gaussian 09 GINC-KIMIK2035 CBGUSER 000258466 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.19169999999974 0 1 AuxInfo=1/0/N:25,17,23,11,15,14,12,19,20,24,13,9,16,22,21,10,18,8,7,2,4,6,3,5,1/E:(8,9)(14,15)(18,19)(21,22,23,24)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:39OO1O1O1O1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s1s9;s9;s9;s12;s10;s13s14;;s13;s1s2s16;s16;s16;s7s20;s8s19;s11;s21s22;s23;s11;s11;s12;s14;s15;s17;s17;s17;s19;s20;s24;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28795.inp" -scrdir="/scratch/" chk=000258466.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 000258466 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 19 19 20 20 21 22 23 23 24 25 25 10 18 18 7 8 7 8 21 22 10 11 12 14 23 26 27 13 28 15 17 15 29 30 18 19 20 31 32 33 22 34 21 35 24 24 25 37 36 38 39 1.4146 1.3818 1.2027 1.2167 1.2164 1.2163 1.2163 1.4851 1.4858 1.4061 1.5009 1.4005 1.3966 1.5021 1.1141 1.1166 1.4054 1.0898 1.405 1.4931 1.3951 1.0889 1.0889 1.4904 1.4009 1.4016 1.0999 1.0981 1.1005 1.4044 1.1029 1.4044 1.1045 1.4014 1.4014 1.3313 1.093 1.1047 1.0811 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 5 4 4 6 10 10 11 1 1 9 9 9 9 23 23 26 9 9 13 12 12 15 10 10 15 13 13 14 18 18 19 13 13 13 31 31 32 1 1 2 16 16 22 16 16 21 7 7 20 8 8 19 11 11 25 21 21 22 23 23 38 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 5 21 21 6 22 22 11 12 12 9 14 14 23 26 27 26 27 27 13 28 28 15 17 17 15 29 29 14 30 30 19 20 20 31 32 33 32 33 33 2 16 16 22 34 34 21 35 35 20 24 24 19 24 24 25 37 37 22 36 36 38 39 39 119.5401 125.9303 117.0076 117.062 126.0005 116.9898 117.0097 121.9006 117.0159 121.0776 121.1787 115.3824 123.2018 112.5389 110.8406 108.8224 108.3881 111.5853 104.3691 121.191 119.4572 119.3517 119.9264 119.5713 120.5018 118.4469 120.1543 121.3968 120.2129 120.1749 119.6118 118.7318 120.3945 120.8635 111.536 112.916 111.1417 106.8916 107.1331 106.8984 124.1249 107.9432 127.9312 118.9372 120.8073 120.2551 118.9469 120.4848 120.5678 119.2793 119.2865 121.4341 119.2879 119.2505 121.4615 123.4418 114.6872 121.8673 118.3541 120.8323 120.8136 122.9877 124.1301 112.8631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 3 3 5 5 4 4 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 1 1 9 9 9 9 26 26 27 27 9 9 28 28 12 12 17 17 12 12 12 15 15 15 10 10 29 29 19 19 20 20 18 18 20 20 18 18 19 19 16 16 34 34 16 16 35 35 7 7 20 20 8 8 19 19 11 11 37 37 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 18 18 21 21 21 21 22 22 22 22 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 23 23 23 23 23 23 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 9 14 2 16 20 24 20 24 19 24 19 24 1 14 1 14 23 26 27 23 26 27 13 28 13 28 15 29 15 29 25 37 25 37 25 37 15 17 15 17 14 30 14 30 31 32 33 31 32 33 13 30 13 30 1 2 1 2 22 34 22 34 21 35 21 35 8 24 8 24 7 24 7 24 22 36 22 36 21 36 21 36 38 39 38 39 71.2379 -114.1828 4.675 -175.6003 2.4246 -177.4752 -177.7107 2.3895 1.3284 -178.7797 -178.7312 1.1608 -7.5002 178.3542 173.3795 -0.7661 61.2907 -177.1464 -62.9225 -119.6243 1.9386 116.1625 0.308 -179.7832 -178.82 1.0888 -173.5945 5.9036 0.8626 -179.6393 -144.9041 35.7851 92.148 -87.1628 -22.2305 158.4587 0.0235 179.7977 -179.8853 -0.1112 0.0655 179.8472 -179.7065 0.0752 55.2968 175.6923 -64.1862 -124.9304 -4.5349 115.5866 -0.488 179.7291 -179.9795 0.2376 -151.8893 27.8218 29.2605 -151.0284 -179.3441 0.4545 -0.4995 179.2991 178.9222 -0.8274 0.0968 -179.6528 -179.627 0.4835 0.5733 -179.3163 -179.5567 0.341 0.1928 -179.9096 179.5403 -0.3686 -0.3573 179.7337 -179.9506 -0.0416 -0.061 179.8479 -178.0356 0.2581 1.2271 179.5207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13055 LenP2D= 41086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.59D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00402 0.00558 0.00571 0.00816 0.00851 0.01502 0.01559 0.01594 0.01636 0.01680 0.01704 0.01774 0.01989 0.02035 0.02039 0.02048 0.02053 0.02055 0.02065 0.02071 0.02074 0.02088 0.02136 0.02150 0.02679 0.03000 0.03042 0.04717 0.05143 0.05373 0.06503 0.07180 0.07253 0.08127 0.09631 0.10408 0.13534 0.15236 0.15765 0.15961 0.15986 0.15995 0.16000 0.16000 0.16000 0.16003 0.16007 0.16025 0.16036 0.21390 0.21927 0.22362 0.22434 0.23233 0.23500 0.23585 0.23869 0.24355 0.24740 0.24967 0.24993 0.25000 0.25000 0.25003 0.25010 0.25027 0.25072 0.26372 0.28058 0.29233 0.31804 0.32180 0.32306 0.32857 0.33154 0.33181 0.33327 0.33457 0.33644 0.33780 0.33926 0.33954 0.34337 0.34526 0.34844 0.34947 0.34997 0.35946 0.36289 0.36943 0.41237 0.41548 0.41735 0.42722 0.43665 0.44834 0.44856 0.45207 0.45284 0.45421 0.45830 0.46256 0.48638 0.54468 0.59125 0.65139 0.96864 0.97007 0.97026 1.02352 RFO step: Lambda=-8.00086501D-08. 1 2 0.00102730 0.00000045 0.00000033 0.00000007 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 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 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 2.72525 2.63844 2.36062 2.43441 2.43360 2.43403 2.43431 2.82040 2.82068 2.68038 2.88260 2.67815 2.65629 2.87579 2.09487 2.09172 2.67901 2.07457 2.67771 2.86955 2.66513 2.06788 2.07029 2.83356 2.67274 2.67231 2.08939 2.08457 2.09068 2.65911 2.06739 2.66122 2.06348 2.65947 2.65970 2.56381 2.07972 2.06527 2.07049 2.07446 2.11015 2.17673 2.05303 2.05342 2.17773 2.05280 2.05266 2.16158 2.02956 2.09204 2.13642 2.00795 2.13572 2.01072 1.87624 1.91299 1.89004 1.90609 1.86178 2.14990 2.05839 2.07489 2.06150 2.10572 2.11597 2.08733 2.07926 2.11659 2.10212 2.09367 2.08740 2.05523 2.12889 2.09906 1.94490 1.94560 1.94019 1.88199 1.86889 1.87883 2.18069 1.92930 2.17305 2.07458 2.10032 2.10828 2.07123 2.11003 2.10193 2.07444 2.06694 2.14181 2.07677 2.06726 2.13916 2.17438 2.02194 2.08597 2.04053 2.12158 2.12107 2.12075 2.12172 2.04055 1.08962 -2.13474 0.03086 -3.12878 -0.00525 3.13753 3.13690 -0.00351 -0.00739 3.13372 3.13513 -0.00695 -0.07257 -3.12537 3.07347 0.02067 0.90194 3.01039 -1.25568 -2.24424 -0.13579 1.88132 -0.00438 3.14082 3.14147 0.00348 -3.07997 0.06537 -0.02111 3.12423 -2.42595 0.76156 1.75632 -1.33935 -0.26469 2.92282 -0.01100 3.13121 3.12696 -0.01402 0.01090 -3.13220 -3.13131 0.00877 0.94772 3.05129 -1.13556 -2.19324 -0.08967 2.00667 0.00450 -3.13558 -3.14092 0.00218 -3.10244 0.02120 0.03573 -3.12382 3.13751 -0.00334 -0.00072 -3.14157 -3.13646 0.00774 0.00162 -3.13736 3.14047 -0.00062 -0.00187 3.14023 3.14157 -0.00126 -0.00263 3.13773 3.14034 -0.00056 -0.00002 -3.14092 -3.14012 0.00079 0.00098 -3.14130 -3.08130 0.04046 0.01280 3.13456 0.00002 0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00009 -0.00009 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00019 0.00013 0.00006 0.00008 -0.00007 -0.00001 0.00007 -0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00009 0.00001 0.00008 -0.00019 -0.00029 -0.00042 0.00006 0.00015 0.00014 -0.00007 -0.00008 0.00031 0.00033 0.00015 0.00016 -0.00025 -0.00015 -0.00013 -0.00002 -0.00107 -0.00096 -0.00110 -0.00120 -0.00109 -0.00123 0.00002 0.00001 0.00014 0.00013 0.00017 0.00009 0.00008 -0.00001 -0.00041 -0.00054 -0.00060 -0.00073 -0.00041 -0.00054 -0.00007 -0.00007 -0.00007 -0.00007 0.00013 0.00012 0.00013 0.00012 -0.00110 -0.00107 -0.00111 -0.00110 -0.00107 -0.00111 -0.00014 -0.00012 -0.00005 -0.00003 -0.00027 0.00021 -0.00028 0.00019 -0.00004 -0.00004 -0.00002 -0.00003 0.00007 0.00000 0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00006 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00011 -0.00006 0.00002 0.00008 2.72530 2.63857 2.36057 2.43445 2.43362 2.43406 2.43434 2.82006 2.82033 2.68045 2.88254 2.67811 2.65627 2.87579 2.09490 2.09174 2.67902 2.07454 2.67767 2.86956 2.66515 2.06786 2.07028 2.83348 2.67276 2.67233 2.08936 2.08455 2.09069 2.65913 2.06739 2.66123 2.06347 2.65952 2.65973 2.56381 2.07969 2.06527 2.07047 2.07440 2.11001 2.17672 2.05304 2.05343 2.17770 2.05281 2.05268 2.16157 2.02958 2.09202 2.13647 2.00788 2.13572 2.01081 1.87635 1.91295 1.89001 1.90609 1.86163 2.14985 2.05842 2.07490 2.06155 2.10575 2.11589 2.08731 2.07932 2.11655 2.10212 2.09364 2.08742 2.05523 2.12897 2.09898 1.94493 1.94560 1.94016 1.88199 1.86890 1.87881 2.18050 1.92943 2.17311 2.07466 2.10025 2.10828 2.07130 2.11001 2.10188 2.07446 2.06695 2.14177 2.07679 2.06728 2.13912 2.17434 2.02193 2.08602 2.04054 2.12158 2.12106 2.12066 2.12174 2.04063 1.08943 -2.13502 0.03045 -3.12872 -0.00510 3.13767 3.13683 -0.00359 -0.00707 3.13405 3.13528 -0.00678 -0.07282 -3.12551 3.07334 0.02065 0.90087 3.00943 -1.25678 -2.24544 -0.13688 1.88009 -0.00436 3.14083 -3.14158 0.00361 -3.07980 0.06546 -0.02103 3.12423 -2.42637 0.76102 1.75572 -1.34008 -0.26510 2.92229 -0.01107 3.13114 3.12689 -0.01409 0.01104 -3.13209 -3.13118 0.00889 0.94662 3.05022 -1.13667 -2.19434 -0.09074 2.00556 0.00437 -3.13570 -3.14097 0.00215 -3.10271 0.02140 0.03545 -3.12363 3.13747 -0.00338 -0.00075 3.14159 -3.13639 0.00774 0.00168 -3.13738 3.14048 -0.00062 -0.00186 3.14022 3.14150 -0.00132 -0.00262 3.13774 3.14038 -0.00053 0.00001 -3.14090 -3.14013 0.00078 0.00098 -3.14129 -3.08141 0.04041 0.01283 3.13464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.004576 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363776e-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 1 1 2 3 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 19 19 20 20 21 22 23 23 24 25 25 10 18 18 7 8 7 8 21 22 10 11 12 14 23 26 27 13 28 15 17 15 29 30 18 19 20 31 32 33 22 34 21 35 24 24 25 37 36 38 39 1.4421 1.3962 1.2492 1.2882 1.2878 1.288 1.2882 1.4925 1.4926 1.4184 1.5254 1.4172 1.4056 1.5218 1.1086 1.1069 1.4177 1.0978 1.417 1.5185 1.4103 1.0943 1.0956 1.4995 1.4144 1.4141 1.1057 1.1031 1.1063 1.4071 1.094 1.4083 1.0919 1.4073 1.4075 1.3567 1.1005 1.0929 1.0957 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 3 3 5 4 4 6 10 10 11 1 1 9 9 9 9 23 23 26 9 9 13 12 12 15 10 10 15 13 13 14 18 18 19 13 13 13 31 31 32 1 1 2 16 16 22 16 16 21 7 7 20 8 8 19 11 11 25 21 21 22 23 23 38 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 5 21 21 6 22 22 11 12 12 9 14 14 23 26 27 26 27 27 13 28 28 15 17 17 15 29 29 14 30 30 19 20 20 31 32 33 32 33 33 2 16 16 22 34 34 21 35 35 20 24 24 19 24 24 25 37 37 22 36 36 38 39 39 120.9027 124.7177 117.6299 117.6524 124.7747 117.6166 117.6087 123.8492 116.2855 119.8648 122.4076 115.0469 122.3677 115.2056 107.5006 109.6064 108.291 109.2112 106.6721 123.1803 117.937 118.8824 118.115 120.6487 121.2362 119.5954 119.1326 121.2716 120.4425 119.9582 119.5992 117.7561 121.9763 120.2674 111.4343 111.4746 111.1649 107.8298 107.0795 107.6492 124.9441 110.5406 124.5066 118.8646 120.3396 120.7958 118.6727 120.8957 120.4315 118.8564 118.4271 122.7164 118.9899 118.445 122.565 124.5825 115.8485 119.5175 116.9139 121.5579 121.5283 121.5099 121.5658 116.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 3 3 5 5 4 4 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 1 1 9 9 9 9 26 26 27 27 9 9 28 28 12 12 17 17 12 12 12 15 15 15 10 10 29 29 19 19 20 20 18 18 20 20 18 18 19 19 16 16 34 34 16 16 35 35 7 7 20 20 8 8 19 19 11 11 37 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 18 18 21 21 21 21 22 22 22 22 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 23 23 23 23 23 23 13 13 13 13 15 15 15 15 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 9 14 2 16 20 24 20 24 19 24 19 24 1 14 1 14 23 26 27 23 26 27 13 28 13 28 15 29 15 29 25 37 25 37 25 37 15 17 15 17 14 30 14 30 31 32 33 31 32 33 13 30 13 30 1 2 1 2 22 34 22 34 21 35 21 35 8 24 8 24 7 24 7 24 22 36 22 36 21 36 21 36 38 39 38 62.4309 -122.3114 1.7684 -179.2658 -0.3008 179.767 179.731 -0.2011 -0.4233 179.5491 179.6296 -0.3981 -4.1578 -179.0703 176.0966 1.1841 51.6776 172.4825 -71.9453 -128.5854 -7.7805 107.7917 -0.2508 179.956 -180.0072 0.1996 -176.4693 3.7456 -1.2095 179.0054 -138.997 43.634 100.6299 -76.7392 -15.1656 167.4654 -0.63 179.4053 179.1614 -0.8033 0.6248 -179.462 -179.4108 0.5025 54.3003 174.8259 -65.0626 -125.6632 -5.1377 114.9738 0.258 -179.6556 -179.9616 0.1248 -177.7566 1.2146 2.0472 -178.9816 179.7659 -0.1914 -0.0414 180.0013 -179.706 0.4437 0.0929 -179.7573 179.9359 -0.0352 -0.1069 179.9219 179.9985 -0.0724 -0.1505 179.7786 179.9285 -0.0322 -0.0009 -179.9616 -179.9154 0.0452 0.0559 -179.9835 -176.5456 2.3182 0.7335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.19169999999974 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278.5248 -95.7805 1.2826 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 0 328.19169999999974 AuxInfo=1/0/N:25,17,23,11,15,14,12,19,20,24,13,9,16,22,21,10,18,8,7,2,4,6,3,5,1/E:(8,9)(14,15)(18,19)(21,22,23,24)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:39OO1O1O1O1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s1s9;s9;s9;s12;s10;s13s14;;s13;s1s2s16;s16;s16;s7s20;s8s19;s11;s21s22;s23;s11;s11;s12;s14;s15;s17;s17;s17;s19;s20;s24;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346876 0.000000 4.816491 6.387037 0.000000 6.391607 4.990710 7.159616 0.000000 6.298509 7.241183 2.282241 6.334127 0.000000 7.189853 6.451115 6.333993 2.282586 4.876131 0.000000 5.054427 6.182581 1.288236 6.110268 1.288034 5.094695 0.000000 6.151320 5.212518 6.110893 1.287804 5.095411 1.288184 4.983544 0.000000 2.506827 3.190123 7.013515 8.007817 8.608984 9.183265 7.363724 8.040195 0.000000 1.442141 2.860549 6.025982 7.545029 7.674511 8.540384 6.409259 7.445233 1.418397 0.000000 3.042698 3.094485 7.162587 7.441415 8.512837 8.679753 7.347084 7.540619 1.525407 2.597893 0.000000 3.759018 4.390863 8.184062 9.317489 9.904986 10.566973 8.640044 9.406411 1.417214 2.408471 2.547224 0.000000 4.260074 5.156418 8.510658 10.116378 10.360857 11.301065 9.077112 10.159483 2.493473 2.822492 3.874930 1.417674 0.000000 2.402506 3.903192 6.400635 8.475103 8.195871 9.388473 6.927010 8.333451 2.474354 1.405648 3.891808 2.799874 2.453967 0.000000 3.710535 4.938334 7.681101 9.719414 9.558302 10.745651 8.282906 9.657974 2.861764 2.433721 4.386527 2.431242 1.416986 1.410327 0.000000 2.380522 2.435379 4.184608 4.186836 4.808536 4.809933 3.790956 3.793156 4.531959 3.750854 4.409061 5.901317 6.551826 4.655384 6.004595 0.000000 5.778445 6.555458 9.930768 11.540797 11.838017 12.793656 10.551530 11.636108 3.875280 4.340839 5.093392 2.551562 1.518502 3.852531 2.558378 8.063076 0.000000 1.396202 1.249186 5.163317 5.087075 6.169731 6.126540 5.046202 4.992408 3.172389 2.469284 3.227944 4.502995 5.177029 3.503428 4.751912 1.499458 6.669474 0.000000 3.682154 2.874502 5.022871 2.773050 5.025403 3.648246 4.295225 2.498783 5.580703 4.947670 5.241496 6.942908 7.667934 5.876670 7.186152 1.414353 9.152681 2.494811 0.000000 2.740710 3.702136 2.771107 5.026141 3.648260 5.028458 2.497891 4.299065 5.100038 4.173097 5.103730 6.433415 6.967266 4.896199 6.284647 1.414125 8.480425 2.548320 2.452827 0.000000 4.148590 4.862017 2.381261 4.779397 2.381374 4.167261 1.492493 3.766127 6.483980 5.580763 6.372241 7.829614 8.368874 6.256672 7.651887 2.427746 9.879555 3.821560 2.802734 1.408257 0.000000 4.809151 4.280043 4.779800 2.380864 4.167610 2.381080 3.765866 1.492638 6.859977 6.168848 6.480276 8.243899 8.947740 7.034062 8.392111 2.429392 10.449453 3.787442 1.407143 2.806430 2.398891 0.000000 3.061470 3.579433 6.186985 7.154889 7.488070 8.061687 6.374306 7.048408 2.572925 3.170907 1.521803 3.715774 4.930383 4.504802 5.233219 4.010156 6.203702 3.279963 4.891773 4.412481 5.537383 5.917734 0.000000 5.037924 5.136496 3.643672 3.643529 2.761922 2.761693 2.491566 2.492024 7.285532 6.474003 7.005717 8.670673 9.295369 7.235874 8.634540 2.847962 10.813640 4.346712 2.468397 2.471056 1.407333 1.407450 6.232432 0.000000 3.669375 3.717334 6.063394 6.292252 6.984367 7.131039 6.010922 6.178015 3.759216 4.176336 2.549567 4.978349 6.204948 5.550619 6.426656 3.754695 7.503866 3.443345 4.328572 4.210618 5.090943 5.186465 1.356708 5.555266 0.000000 4.105350 4.078263 8.126162 8.330896 9.505963 9.632519 8.351480 8.494312 2.138407 3.462824 1.108557 2.574872 3.991052 4.609090 4.814206 5.497370 4.949631 4.325890 6.269713 6.173663 7.416894 7.494700 2.145622 8.037117 3.123727 0.000000 3.214889 2.420925 7.438148 6.667233 8.554470 8.115276 7.443572 6.919487 2.164536 2.988801 1.106889 3.186547 4.448000 4.293648 4.880300 4.124920 5.662404 2.929585 4.706853 5.084638 6.299651 6.005297 2.156302 6.731065 2.672311 1.777123 0.000000 4.656125 5.017129 9.021864 9.849480 10.698679 11.188187 9.451720 10.012218 2.161369 3.402460 2.714175 1.097815 2.172204 3.897663 3.424945 6.652958 2.743862 5.263307 7.606358 7.243991 8.616358 8.916003 3.938960 9.401809 5.164633 2.274017 3.346134 0.000000 2.573967 4.212319 5.895511 8.355785 7.676344 9.095388 6.439528 8.114230 3.452022 2.161235 4.758112 3.893855 3.452887 1.094274 2.188306 4.531702 4.744132 3.635973 5.757287 4.599472 5.865910 6.792751 5.183331 6.878117 6.093163 5.574806 5.075914 4.991599 0.000000 4.573116 5.841922 8.180972 10.502837 10.104628 11.470186 8.847560 10.413525 3.957271 3.424826 5.482062 3.430181 2.181398 2.171539 1.095551 6.800122 2.773603 5.625924 7.982974 6.991565 8.310480 9.142419 6.296482 9.325379 7.483161 5.886960 5.956420 4.337533 2.519546 0.000000 6.267496 7.155456 10.227961 12.121449 12.191932 13.322814 10.906407 12.182958 4.204263 4.855556 5.247592 2.842371 2.180690 4.525078 3.323043 8.571396 1.105656 7.213220 9.696320 8.916198 10.302343 10.969436 6.240946 11.280565 7.572276 4.927055 5.954352 2.736534 5.451850 3.591902 0.000000 6.257708 7.191932 10.179278 12.130984 12.147048 13.310321 10.864584 12.179202 4.670373 4.863340 6.006122 3.468608 2.179253 4.072154 2.665452 8.568614 1.103107 7.225819 9.698401 8.896100 10.274029 10.960823 7.045735 11.258127 8.349517 5.963354 6.566869 3.812104 4.777043 2.421033 1.784997 0.000000 6.272814 6.668218 10.678639 11.636686 12.484269 13.054115 11.206374 11.851768 4.245553 4.841788 5.322803 2.909272 2.177836 4.473011 3.259595 8.437421 1.106342 6.980650 9.409985 9.011779 10.419336 10.757694 6.601165 11.250731 7.838769 5.087399 5.725375 2.870465 5.380100 3.493240 1.779042 1.783499 0.000000 4.055231 2.561006 6.094455 2.450448 6.094775 3.992529 5.389226 2.715433 5.588381 5.119412 5.165035 6.888324 7.666619 6.088948 7.300786 2.181846 9.097193 2.692621 1.094016 3.445368 3.896734 2.180193 5.061870 3.456045 4.498691 6.125488 4.430722 7.471696 6.081600 8.124662 9.679061 9.693528 9.226237 0.000000 2.402048 4.035633 2.440335 6.097409 3.983793 6.093957 2.706454 5.390917 4.713143 3.708836 4.921971 5.956235 6.381097 4.293145 5.646071 2.185833 7.867103 2.789076 3.447182 1.091947 2.175612 3.898285 4.213417 3.453581 4.297954 5.957313 5.125935 6.812264 3.974557 6.309076 8.251206 8.226055 8.502429 4.355073 0.000000 6.103430 6.208054 3.994461 3.994026 2.446981 2.446284 2.716683 2.716743 8.358970 7.543448 8.047425 9.745389 10.363092 8.272769 9.676509 3.940858 11.881280 5.439537 3.459961 3.462368 2.187449 2.187246 7.203066 1.092896 6.449842 9.060512 7.776356 10.470706 7.866862 10.338962 12.336723 12.309073 12.334510 4.359991 4.356162 0.000000 3.272779 4.386282 5.894135 7.955229 7.426146 8.643995 6.285897 7.709969 2.817134 3.294240 2.233267 3.783735 4.852690 4.449488 5.110655 4.496833 6.077538 3.863692 5.549004 4.579869 5.684966 6.474136 1.100539 6.569984 2.126763 2.670377 3.113183 4.049969 5.098207 6.114068 5.995903 6.851829 6.634521 5.875763 4.140458 7.501628 0.000000 4.270784 4.587166 5.682176 6.492330 6.494899 7.004834 5.620723 6.207759 4.648974 4.934459 3.546869 5.854829 7.027617 6.246222 7.176382 4.085568 8.328005 4.118828 4.624319 4.238212 4.886233 5.217184 2.143580 5.366070 1.095659 4.056982 3.763580 6.054563 6.691729 8.198664 8.331490 9.137221 8.744540 4.971045 4.317058 6.143728 2.471715 0.000000 4.027066 3.390271 6.642557 5.598094 7.307908 6.696129 6.405558 5.674365 4.122264 4.563335 2.813448 5.342401 6.604231 5.963946 6.849898 3.731334 7.893401 3.427182 3.974831 4.488012 5.300206 4.882797 2.145926 5.507055 1.097758 3.366364 2.487561 5.482180 6.500951 7.917002 8.047341 8.770121 8.093002 3.911173 4.799009 6.397686 3.114824 1.869347 0.000000 0.3786378 0.1065862 0.0948304 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= 263 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 12927 LenP2D= 40540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.14D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1214.66649876244 -1214.71078847211 -0.044289709665 -1205.52455205967 9.186236412434 -1214.67837912164 -9.153827061969 -1215.25882413066 -0.580445009016 -1215.30708128298 -0.048257152317 -1215.32867116989 -0.021589886909 -1215.33315345840 -0.004482288514 -1215.33614600625 -0.002992547853 -1215.33665587871 -0.000509872460 -1215.33684711068 -0.000191231964 -1215.33696231664 -0.000115205966 -1215.33702761632 -0.000065299673 -1215.33704590562 -0.000018289307 -1215.33705007620 -0.000004170574 -1215.33715182717 -0.000101750975 -1215.33715225572 -0.000000428548 -1215.33715211246 0.000000143258 -1215.33715230058 -0.000000188119 -1215.33715240415 -0.000000103576 -1215.33715240736 -0.000000003201 -1215.33715240754 -0.000000000181 -1215.33715240764 -0.000000000108 -1215.33715240769 -0.000000000044 -1215.33715241 24 1.211596592285e+03 -7.025144093274e+03 2.505284257055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19101105e+00 1.18302207e-01 5.53459845e-02 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002540978 0.013102827 -0.000670912 0.017756414 -0.067838793 -0.000906534 0.076885496 0.054801184 -0.028807567 0.025720003 -0.087211856 0.038515637 -0.095435813 0.025678518 -0.005935621 -0.092464630 0.032450997 -0.014255122 0.014494568 -0.065556205 0.028142134 0.053717425 0.045108280 -0.019775496 0.002391300 -0.004228286 -0.001740217 0.003424829 0.003664802 0.005966110 0.001816655 -0.015506934 -0.006227378 0.000116727 -0.000136272 0.002402810 0.005825225 0.001358187 0.002200538 -0.003358789 0.001410362 0.000398429 0.003583469 0.000011858 0.004764781 0.001661870 -0.005246934 0.001099717 0.013235061 0.000120243 0.001543801 -0.024550567 0.053592180 0.000113447 -0.003747146 -0.013178565 0.003912881 0.005491515 0.015370369 -0.004982759 0.006230645 -0.014665964 0.006133791 0.013039701 0.007953406 -0.003548324 0.011695379 -0.000120403 0.008602209 -0.016377096 0.004844140 -0.001739937 -0.020219667 0.004821077 -0.014266213 0.001264833 0.002787749 0.005128374 0.000412798 0.006166807 -0.002996230 0.002111177 -0.001254855 -0.003892963 -0.003038669 0.001086249 0.001670876 0.002789063 0.000735247 0.003372236 0.002056550 0.001728875 -0.003345996 -0.000516184 0.001102382 0.003658031 0.002148380 -0.003418022 -0.001284848 -0.001087495 0.004989450 -0.002348542 -0.006857496 -0.005067867 0.002479064 0.006625400 -0.002124572 0.000750210 -0.000375545 0.005269950 -0.001926849 -0.003152817 0.011291513 -0.003199111 -0.000771588 -0.013891125 0.000995540 0.095435813 0.022992983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1215.37461140388 -1215.37464370367 -0.000032299788 -1215.37452283430 0.000120869364 -1215.37451631411 0.000006520191 -1215.37452379526 -0.000007481150 -1215.37452387212 -0.000000076855 -1215.37452415562 -0.000000283508 -1215.37452426322 -0.000000107596 -1215.37452426909 -0.000000005867 -1215.37452426923 -0.000000000141 -1215.37452426921 0.000000000018 -1215.37452426938 -0.000000000169 -1215.37452427 12 1.209882391081e+03 -6.946010533314e+03 2.466944419397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841717 -18.827453 -18.827437 -18.826886 -18.826772 -18.793281 -14.238396 -14.237785 -10.067070 -10.014036 -10.014006 -9.984551 -9.984161 -9.982201 -9.977354 -9.977086 -9.939658 -9.933089 -9.926501 -9.922075 -9.921336 -9.920168 -9.918810 -9.905300 -9.904376 -1.138024 -1.137423 -1.043798 -0.983354 -0.982822 -0.970725 -0.866538 -0.804945 -0.792720 -0.775712 -0.743277 -0.720763 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1.787907 22.208533 22.302709 22.431007 22.465716 22.508274 22.521095 22.564098 22.574392 22.617475 22.632278 22.639771 22.644068 22.662696 22.677433 22.696254 22.724694 22.775272 31.303485 31.331825 41.420684 41.425923 41.514577 41.523982 41.541608 41.550971 29.114564 29.116073 29.117128 29.116513 29.116676 29.116385 22.046673 22.046686 15.955958 15.953607 15.953898 15.952999 15.955551 15.952659 15.952574 15.952887 15.954806 15.956256 15.953972 15.955010 15.957015 15.953740 15.955702 15.955947 15.956570 2.502110 2.503206 2.502509 2.818974 2.820116 2.802689 1.604802 1.543651 1.903940 1.755278 1.482597 1.655338 1.601874 2.074281 1.901969 1.695946 1.513990 1.666955 1.904088 1.427995 2.366657 1.997977 1.478077 1.322555 1.735683 1.657311 2.056908 1.751563 1.808859 1.700626 2.485864 1.370637 2.246184 1.727447 1.646468 1.470010 1.304033 1.389450 1.185463 1.467009 1.490631 1.099571 1.192383 1.254875 1.669359 1.487950 1.280631 1.363064 1.417966 1.523376 1.238054 1.535415 1.787189 2.144692 2.335838 2.056449 2.393578 2.409261 2.520692 2.586245 2.499595 1.171906 1.193218 1.418316 2.347507 2.478233 1.989894 2.050508 1.388510 1.581624 1.402825 2.093511 2.922136 2.630380 3.224888 1.970850 1.747779 1.249404 1.317523 1.335105 1.409827 1.917557 1.712566 1.313248 1.412646 1.917077 2.024195 1.908132 1.450178 1.513929 1.595725 2.174641 1.264180 1.342295 0.959493 1.734418 2.368178 1.401089 2.449021 1.302301 2.480179 1.364576 1.221475 1.154997 1.313712 2.467175 1.670349 1.247396 1.524965 1.482224 1.491869 1.738499 1.299757 1.559619 1.779706 1.598164 1.916390 1.576590 1.659181 1.753870 1.613156 1.399700 1.638376 1.807337 1.930617 2.039342 1.719489 1.747818 1.990173 1.582975 2.109487 1.912708 1.998997 1.850014 2.018081 2.101267 1.945973 1.787768 2.003335 2.003278 2.518445 2.197396 2.018936 2.087660 1.871364 1.847781 2.123201 2.177703 1.968347 2.025221 2.103110 2.482690 2.231529 2.501331 2.292659 2.126120 1.899900 2.596113 2.198773 3.093273 2.592824 2.642050 2.109965 2.221978 2.967350 2.733227 2.264697 2.569463 2.594967 2.509457 2.280967 2.536130 2.361168 2.307712 2.332219 2.293049 2.428169 2.351537 2.406030 2.547483 2.369940 2.388924 2.292087 2.404792 2.714205 2.473338 2.764808 3.016845 2.617688 2.842768 2.746078 2.696785 3.043900 2.845245 2.821927 2.871138 2.903747 2.935230 2.922726 2.892871 2.988973 2.602600 3.001952 2.921615 2.851914 2.867940 2.988376 2.712983 2.814704 2.690298 2.696251 3.032337 2.721552 2.627729 2.897955 3.041430 3.115439 3.372169 3.929776 2.931327 2.962907 2.974797 4.843017 4.842742 5.165699 5.338591 5.381148 5.496777 57.410006 57.407710 57.392897 57.409495 57.408937 57.412203 57.403752 57.408017 57.399996 57.395168 57.397906 57.404601 57.389516 57.395374 57.392410 57.385067 57.384693 80.067006 80.067024 105.851878 105.850943 105.844428 105.840139 105.837116 105.838042 1.209882391081D+03 PT8642S 2018-02-22T03:44:02.000+01:00 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 O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.304972 -0.161924 -0.165111 -0.162572 -0.162630 -0.162600 0.033436 0.035710 0.394862 0.270996 -0.672786 -0.574385 0.491226 -0.368672 -0.434445 0.361730 -0.826648 0.107567 -0.534281 -0.432120 0.384122 0.396050 -0.016540 -0.511000 -0.615652 0.236584 0.259605 0.250618 0.256053 0.245408 0.232508 0.228719 0.236329 0.319511 0.326754 0.332147 0.246796 0.229996 0.229612 0.00000 -18.79328 -14.23840 -14.23778 -10.06707 -10.01404 -10.01401 -9.98455 -9.98416 -9.98220 -9.97735 -9.97709 -9.93966 -9.93309 -9.92650 -9.92208 -9.92134 -9.92017 -9.91881 -9.90530 -9.90438 -1.13802 -1.13742 -1.04380 -0.98335 -0.98282 -0.97073 -0.86654 -0.80495 -0.79272 -0.77571 -0.74328 -0.72076 -0.69651 -0.68893 -0.67802 -0.66298 -0.63175 -0.62245 -0.57323 -0.56829 -0.55717 -0.53529 -0.52601 -0.50499 -0.50017 -0.49840 -0.49625 -0.49350 -0.48711 -0.47898 -0.46463 -0.46034 -0.45083 -0.44622 -0.43059 -0.42342 -0.41928 -0.40706 -0.39985 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0.58313 0.59453 0.60970 0.61442 0.61786 0.62447 0.63560 0.63988 0.64279 0.65220 0.65833 0.66868 0.67138 0.69393 0.71260 0.71681 0.73997 0.74192 0.75125 0.76191 0.78433 0.79040 0.80274 0.81306 0.82783 0.84771 0.85178 0.88040 0.89225 0.91615 0.92523 0.93307 0.95310 0.95715 0.96678 0.97373 0.99630 1.00040 1.00877 1.02837 1.04339 1.05668 1.06413 1.07316 1.08234 1.09149 1.11601 1.13271 1.16333 1.17949 1.19941 1.22440 1.25550 1.26832 1.29404 1.31170 1.32587 1.32763 1.37729 1.40574 1.41197 1.42827 1.52489 1.54157 1.69925 1.71368 1.75067 1.78791 22.20853 22.30271 22.43101 22.46572 22.50827 22.52110 22.56410 22.57439 22.61747 22.63228 22.63977 22.64407 22.66270 22.67743 22.69625 22.72469 22.77527 31.30348 31.33183 41.42068 41.42592 41.51458 41.52398 41.54161 41.55097 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 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85934 0.94042 0.91940 1.01387 1.16880 1.25873 0.22023 0.34110 0.46558 1.13254 0.85911 0.97677 0.86566 1.29196 1.06836 1.01320 0.40012 0.22743 0.37110 1.13278 0.85879 0.99400 0.92949 1.09586 1.15280 1.03329 0.29734 0.32620 0.36367 1.13278 0.85879 0.99428 0.92995 1.32724 0.92220 1.03185 0.41988 0.20228 0.36249 1.13278 0.85879 0.99397 0.93105 0.89532 1.35589 1.03025 0.18858 0.43441 0.36140 1.13278 0.85879 0.99397 0.93115 0.92341 1.32734 1.03074 0.20323 0.41914 0.36193 1.15966 0.83046 0.89453 0.64849 0.94795 0.99829 0.96289 0.05766 0.17167 0.30802 1.15966 0.83046 0.89483 0.64617 0.97306 0.97303 0.96323 0.11437 0.11442 0.30835 1.17439 0.81390 0.75592 0.38364 0.91755 0.79917 0.86687 -0.17147 0.12262 -0.05767 1.17442 0.81383 0.76736 0.36549 0.70958 0.88999 0.93693 -0.04247 0.13116 -0.00322 1.17421 0.81411 0.72174 0.71725 0.92376 0.90586 0.86903 0.22222 0.16512 0.13032 1.17437 0.81395 0.74780 0.59664 0.91217 0.81008 0.89654 0.15827 0.24311 0.20522 1.17443 0.81403 0.75905 0.38483 0.90355 0.78952 0.87739 -0.12006 0.09493 -0.14261 1.17436 0.81404 0.75257 0.54692 0.93188 0.81041 0.88364 0.08537 0.21827 0.14304 1.17440 0.81406 0.75219 0.55650 0.90976 0.80735 0.89459 0.11035 0.22180 0.17947 1.17434 0.81385 0.75450 0.48601 0.89905 0.92361 0.78869 -0.10350 -0.30458 0.23259 1.17419 0.81432 0.72300 0.73407 0.86961 0.93033 0.93391 0.14654 0.23606 0.24647 1.17458 0.81382 0.80336 0.23981 0.88422 0.82846 0.74178 0.10787 0.09346 0.15167 1.17439 0.81388 0.75687 0.62027 0.90994 0.98977 0.70783 0.13867 0.20237 0.17935 1.17439 0.81385 0.75725 0.62636 0.94145 0.95792 0.70698 0.12627 0.19188 0.17802 1.17439 0.81389 0.76637 0.37171 0.94705 0.78764 0.84116 -0.27656 -0.09422 0.22947 1.17439 0.81391 0.76660 0.37359 0.87084 0.86453 0.84105 -0.17438 -0.19007 0.22754 1.17451 0.81411 0.76215 0.44692 0.87309 0.90559 0.78299 0.02551 0.07885 0.15699 1.17436 0.81391 0.75636 0.62321 0.98600 0.91002 0.72109 0.17035 0.16092 0.17972 1.17444 0.81427 0.75321 0.60098 0.88534 0.91786 0.80945 0.15946 0.22871 0.25109 0.50960 0.26457 0.50534 0.22843 0.51544 0.24624 0.51146 0.23490 0.51537 0.24359 0.50786 0.25967 0.51101 0.26228 0.50698 0.25608 0.49840 0.17192 0.49962 0.16747 0.49523 0.16355 0.51399 0.25251 0.51226 0.27006 0.51182 0.26434 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 O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.319769 -0.206248 -0.184219 -0.181751 -0.182439 -0.182474 0.020376 0.022404 0.395083 0.256934 -0.643624 -0.558151 0.464940 -0.360497 -0.420454 0.335433 -0.808489 0.160961 -0.493329 -0.474355 0.439117 0.432012 -0.020710 -0.495955 -0.594816 0.225832 0.266233 0.238318 0.253641 0.241036 0.232472 0.226711 0.236935 0.329680 0.332911 0.341218 0.233499 0.217686 0.223848 0.00000 2.42750102e+00 1.26164325e-01 4.38509650e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1701 0.3207 0.1115 6.1794 -146.6014 -169.7397 -136.8138 -0.0706 0.7432 4.4413 4.4503 -18.6881 14.2378 -0.0706 0.7432 4.4413 277.0785 -37.7616 45.9885 67.7835 16.2455 31.0786 -11.5947 9.8341 7.1261 13.7340 -11137.2187 -2665.8361 -1275.7301 -163.2342 -188.8866 119.8886 -106.2062 -182.5038 -118.2356 -2637.6743 -1940.2856 -551.1611 28.0087 -99.7655 51.0659 0 -1215.3745243 6.958E-9 2.723E-5 3.3086612,-13.8941183,10.585457,-0.0525137,0.552572,3.3020304 C01 [X(C17H14N2O6)] 2.427501 0.1261643 0.043851 @ 0.000018688 0.000048199 -0.000026040 0.000009810 0.000046221 -0.000035909 0.000008140 0.000001004 -0.000007368 0.000004963 -0.000008277 0.000008853 -0.000010073 -0.000002399 -0.000009026 -0.000011592 -0.000000392 0.000008465 0.000015366 -0.000091702 0.000046605 0.000071002 0.000065225 -0.000024043 0.000022217 -0.000013179 -0.000011454 0.000023635 -0.000001263 0.000019593 -0.000002639 0.000036874 0.000022764 -0.000007093 0.000003704 -0.000025403 -0.000012581 0.000001734 0.000011782 -0.000032915 -0.000016442 -0.000004028 0.000024903 -0.000002048 0.000002347 0.000034648 -0.000010415 -0.000011833 -0.000002709 0.000010031 -0.000005549 -0.000040003 -0.000071945 0.000065090 -0.000002437 0.000025039 -0.000003466 -0.000014673 -0.000022022 -0.000004732 -0.000028797 0.000128073 -0.000008945 -0.000096010 -0.000094362 0.000004337 -0.000013918 0.000000636 -0.000016409 0.000026001 -0.000011862 0.000002638 -0.000000495 -0.000012285 0.000007038 -0.000004022 -0.000004963 -0.000006931 0.000005540 -0.000013954 -0.000004181 -0.000000292 0.000008477 -0.000001478 0.000005628 -0.000000986 0.000006063 0.000001254 0.000001267 -0.000001573 0.000000206 -0.000005834 -0.000002545 0.000000789 0.000006606 -0.000003534 0.000003612 -0.000005690 0.000006895 0.000004839 -0.000002293 -0.000001848 -0.000003280 -0.000003672 0.000000646 -0.000003111 -0.000002002 0.000002568 0.000004032 0.000000667 0.000005127 -0.000001635 0.000009898 0.000001080 0.000003001 0.000004333 -0.000005591 328.19169999999974 AuxInfo=1/0/N:25,17,23,11,15,14,12,19,20,24,13,9,16,22,21,10,18,8,7,2,4,6,3,5,1/E:(8,9)(14,15)(18,19)(21,22,23,24)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:39OO1O1O1O1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s1s9;s9;s9;s12;s10;s13s14;;s13;s1s2s16;s16;s16;s7s20;s8s19;s11;s21s22;s23;s11;s11;s12;s14;s15;s17;s17;s17;s19;s20;s24;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000258466 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19169999999974 0 1 AuxInfo=1/0/N:25,17,23,11,15,14,12,19,20,24,13,9,16,22,21,10,18,8,7,2,4,6,3,5,1/E:(8,9)(14,15)(18,19)(21,22,23,24)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:39OO1O1O1O1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s1s9;s9;s9;s12;s10;s13s14;;s13;s1s2s16;s16;s16;s7s20;s8s19;s11;s21s22;s23;s11;s11;s12;s14;s15;s17;s17;s17;s19;s20;s24;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29741.inp" -scrdir="/scratch/" chk=000258466-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 000258466 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000154 0.000045 0.104540 0.027558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2053.8092123625 278 656 278 89 89 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 39 39 39 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 0 328.19169999999974 AuxInfo=1/0/N:25,17,23,11,15,14,12,19,20,24,13,9,16,22,21,10,18,8,7,2,4,6,3,5,1/E:(8,9)(14,15)(18,19)(21,22,23,24)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:39OO1O1O1O1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s1s9;s9;s9;s12;s10;s13s14;;s13;s1s2s16;s16;s16;s7s20;s8s19;s11;s21s22;s23;s11;s11;s12;s14;s15;s17;s17;s17;s19;s20;s24;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346875 0.000000 4.816492 6.387037 0.000000 6.391608 4.990711 7.159616 0.000000 6.298509 7.241182 2.282241 6.334127 0.000000 7.189854 6.451116 6.333993 2.282586 4.876131 0.000000 5.054427 6.182581 1.288235 6.110269 1.288033 5.094696 0.000000 6.151320 5.212518 6.110893 1.287804 5.095411 1.288184 4.983545 0.000000 2.506827 3.190124 7.013516 8.007817 8.608984 9.183266 7.363724 8.040195 0.000000 1.442140 2.860549 6.025982 7.545030 7.674511 8.540385 6.409260 7.445233 1.418397 0.000000 3.042698 3.094484 7.162586 7.441415 8.512836 8.679753 7.347084 7.540618 1.525407 2.597893 0.000000 3.759017 4.390863 8.184062 9.317490 9.904985 10.566973 8.640044 9.406411 1.417213 2.408471 2.547224 0.000000 4.260074 5.156418 8.510658 10.116379 10.360857 11.301066 9.077112 10.159483 2.493473 2.822492 3.874930 1.417674 0.000000 2.402506 3.903192 6.400635 8.475103 8.195870 9.388473 6.927010 8.333451 2.474354 1.405649 3.891808 2.799875 2.453968 0.000000 3.710535 4.938333 7.681101 9.719414 9.558301 10.745651 8.282905 9.657973 2.861763 2.433720 4.386526 2.431241 1.416985 1.410327 0.000000 2.380522 2.435378 4.184608 4.186836 4.808536 4.809934 3.790957 3.793157 4.531959 3.750853 4.409061 5.901316 6.551826 4.655384 6.004595 0.000000 5.778445 6.555458 9.930768 11.540798 11.838017 12.793657 10.551530 11.636108 3.875279 4.340839 5.093392 2.551561 1.518502 3.852532 2.558379 8.063075 0.000000 1.396202 1.249186 5.163317 5.087075 6.169730 6.126541 5.046202 4.992408 3.172389 2.469284 3.227944 4.502995 5.177030 3.503428 4.751912 1.499457 6.669474 0.000000 3.682154 2.874503 5.022871 2.773050 5.025402 3.648246 4.295224 2.498783 5.580704 4.947671 5.241496 6.942909 7.667935 5.876671 7.186152 1.414353 9.152681 2.494811 0.000000 2.740710 3.702136 2.771107 5.026141 3.648260 5.028458 2.497891 4.299065 5.100039 4.173098 5.103730 6.433416 6.967267 4.896200 6.284647 1.414125 8.480425 2.548321 2.452826 0.000000 4.148590 4.862017 2.381261 4.779397 2.381374 4.167261 1.492493 3.766127 6.483980 5.580764 6.372241 7.829614 8.368874 6.256672 7.651887 2.427746 9.879555 3.821560 2.802733 1.408256 0.000000 4.809152 4.280043 4.779800 2.380864 4.167609 2.381080 3.765866 1.492638 6.859978 6.168849 6.480276 8.243900 8.947741 7.034063 8.392111 2.429393 10.449453 3.787443 1.407143 2.806430 2.398891 0.000000 3.061470 3.579434 6.186985 7.154890 7.488069 8.061688 6.374306 7.048408 2.572926 3.170907 1.521804 3.715774 4.930384 4.504803 5.233219 4.010155 6.203702 3.279963 4.891774 4.412482 5.537383 5.917735 0.000000 5.037925 5.136496 3.643672 3.643529 2.761921 2.761694 2.491566 2.492024 7.285533 6.474003 7.005717 8.670673 9.295369 7.235874 8.634540 2.847963 10.813640 4.346712 2.468397 2.471055 1.407332 1.407451 6.232432 0.000000 3.669374 3.717334 6.063394 6.292253 6.984366 7.131039 6.010922 6.178016 3.759216 4.176335 2.549567 4.978349 6.204948 5.550619 6.426655 3.754694 7.503866 3.443345 4.328572 4.210618 5.090942 5.186465 1.356707 5.555266 0.000000 4.105349 4.078263 8.126161 8.330896 9.505962 9.632519 8.351480 8.494312 2.138407 3.462823 1.108556 2.574872 3.991052 4.609090 4.814205 5.497370 4.949631 4.325890 6.269713 6.173663 7.416893 7.494700 2.145622 8.037117 3.123727 0.000000 3.214889 2.420925 7.438148 6.667233 8.554470 8.115276 7.443572 6.919487 2.164537 2.988800 1.106889 3.186548 4.448001 4.293649 4.880301 4.124920 5.662404 2.929585 4.706853 5.084639 6.299650 6.005297 2.156302 6.731065 2.672310 1.777123 0.000000 4.656125 5.017129 9.021865 9.849481 10.698678 11.188188 9.451720 10.012218 2.161369 3.402460 2.714176 1.097815 2.172204 3.897664 3.424944 6.652957 2.743861 5.263307 7.606359 7.243992 8.616358 8.916004 3.938960 9.401810 5.164633 2.274018 3.346134 0.000000 2.573967 4.212319 5.895511 8.355786 7.676344 9.095388 6.439528 8.114230 3.452022 2.161235 4.758112 3.893855 3.452887 1.094273 2.188306 4.531702 4.744133 3.635973 5.757287 4.599472 5.865910 6.792752 5.183331 6.878117 6.093163 5.574806 5.075914 4.991599 0.000000 4.573116 5.841922 8.180973 10.502838 10.104628 11.470187 8.847561 10.413525 3.957271 3.424826 5.482062 3.430181 2.181398 2.171539 1.095551 6.800122 2.773604 5.625925 7.982975 6.991566 8.310480 9.142420 6.296482 9.325379 7.483161 5.886959 5.956420 4.337533 2.519546 0.000000 6.267495 7.155456 10.227960 12.121449 12.191931 13.322814 10.906406 12.182958 4.204262 4.855555 5.247591 2.842371 2.180689 4.525078 3.323043 8.571395 1.105656 7.213220 9.696320 8.916198 10.302343 10.969436 6.240946 11.280564 7.572275 4.927055 5.954352 2.736533 5.451850 3.591901 0.000000 6.257708 7.191932 10.179278 12.130984 12.147048 13.310321 10.864584 12.179202 4.670373 4.863340 6.006122 3.468608 2.179253 4.072154 2.665452 8.568614 1.103108 7.225819 9.698401 8.896100 10.274029 10.960823 7.045736 11.258127 8.349517 5.963354 6.566869 3.812103 4.777043 2.421032 1.784998 0.000000 6.272813 6.668217 10.678639 11.636686 12.484269 13.054115 11.206374 11.851767 4.245553 4.841787 5.322803 2.909272 2.177836 4.473011 3.259595 8.437421 1.106342 6.980650 9.409985 9.011779 10.419336 10.757694 6.601165 11.250731 7.838768 5.087399 5.725375 2.870464 5.380100 3.493239 1.779043 1.783499 0.000000 4.055231 2.561007 6.094455 2.450449 6.094775 3.992530 5.389227 2.715433 5.588381 5.119412 5.165035 6.888324 7.666620 6.088948 7.300785 2.181845 9.097193 2.692621 1.094016 3.445368 3.896733 2.180193 5.061870 3.456046 4.498691 6.125488 4.430721 7.471696 6.081600 8.124662 9.679060 9.693528 9.226236 0.000000 2.402048 4.035633 2.440335 6.097409 3.983792 6.093958 2.706454 5.390917 4.713144 3.708836 4.921970 5.956234 6.381097 4.293144 5.646070 2.185833 7.867103 2.789076 3.447182 1.091947 2.175613 3.898286 4.213416 3.453581 4.297953 5.957312 5.125935 6.812264 3.974557 6.309077 8.251205 8.226055 8.502429 4.355073 0.000000 6.103430 6.208054 3.994461 3.994026 2.446981 2.446284 2.716684 2.716743 8.358970 7.543448 8.047425 9.745388 10.363092 8.272769 9.676508 3.940859 11.881280 5.439537 3.459961 3.462368 2.187449 2.187245 7.203066 1.092896 6.449842 9.060511 7.776356 10.470706 7.866862 10.338963 12.336723 12.309073 12.334510 4.359991 4.356163 0.000000 3.272779 4.386282 5.894135 7.955229 7.426146 8.643995 6.285897 7.709969 2.817135 3.294240 2.233267 3.783735 4.852691 4.449488 5.110654 4.496833 6.077538 3.863692 5.549004 4.579869 5.684966 6.474136 1.100539 6.569983 2.126763 2.670376 3.113183 4.049970 5.098207 6.114069 5.995902 6.851829 6.634521 5.875763 4.140458 7.501628 0.000000 4.270784 4.587166 5.682176 6.492330 6.494899 7.004834 5.620723 6.207759 4.648974 4.934459 3.546869 5.854829 7.027618 6.246223 7.176382 4.085569 8.328005 4.118828 4.624319 4.238213 4.886232 5.217184 2.143580 5.366070 1.095659 4.056982 3.763580 6.054564 6.691730 8.198665 8.331490 9.137221 8.744540 4.971044 4.317058 6.143728 2.471715 0.000000 4.027066 3.390271 6.642557 5.598094 7.307907 6.696129 6.405558 5.674365 4.122264 4.563334 2.813448 5.342400 6.604231 5.963946 6.849897 3.731333 7.893401 3.427182 3.974831 4.488012 5.300205 4.882798 2.145925 5.507056 1.097758 3.366364 2.487560 5.482180 6.500951 7.917002 8.047340 8.770121 8.093002 3.911173 4.799008 6.397686 3.114824 1.869347 0.000000 C17H14N2O6 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 0 328.19169999999974 AuxInfo=1/0/N:25,17,23,11,15,14,12,19,20,24,13,9,16,22,21,10,18,8,7,2,4,6,3,5,1/E:(8,9)(14,15)(18,19)(21,22,23,24)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1/rA:39OO1O1O1O1O1NNC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s1s9;s9;s9;s12;s10;s13s14;;s13;s1s2s16;s16;s16;s7s20;s8s19;s11;s21s22;s23;s11;s11;s12;s14;s15;s17;s17;s17;s19;s20;s24;s23;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3786378 0.1065862 0.0948304 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= 15931 NPrTT= 83188 LenC2= 12927 LenP2D= 40540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.14D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1214.66415729352 -1214.69594482100 -0.031787527480 -1205.04597881605 9.649966004956 -1214.50379130113 -9.457812485084 -1212.99181809913 1.511973202004 -1215.32561822197 -2.333800122847 -1215.19062149669 0.134996725283 -1215.34646640063 -0.155844903940 -1215.37220723155 -0.025740830923 -1215.37408178075 -0.001874549201 -1215.37432805094 -0.000246270186 -1215.37435925804 -0.000031207101 -1215.37436333386 -0.000004075816 -1215.37437330450 -0.000009970641 -1215.37446539065 -0.000092086156 -1215.37442666467 0.000038725986 -1215.37446753048 -0.000040865817 -1215.37447021988 -0.000002689396 -1215.37447115113 -0.000000931250 -1215.37447123090 -0.000000079772 -1215.37447125938 -0.000000028482 -1215.37447126112 -0.000000001737 -1215.37447126319 -0.000000002071 -1215.37447126331 -0.000000000113 -1215.37447126331 -0.000000000008 -1215.37447126 25 1.209882781186e+03 -6.946011408001e+03 2.466944943189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872811. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 8.64D+02 1.08D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.71D+03 1.07D+01. 117 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 3.27D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 2.94D-03 6.59D-03. 94 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 6.76D-07 9.58D-05. 26 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 6.59D-11 5.68D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.89D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 590 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.155 -9.862 215.256 17.755 -4.131 140.181 673.270 -1.404 499.511 34.297 2.863 238.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4345.800S 2018-02-22T04:02:22.000+01:00 -18.84172 -18.82745 -18.82743 -18.82688 -18.82677 -18.79328 -14.23840 -14.23778 -10.06708 -10.01402 -10.01399 -9.98455 -9.98415 -9.98219 -9.97734 -9.97708 -9.93965 -9.93308 -9.92650 -9.92207 -9.92133 -9.92016 -9.91880 -9.90530 -9.90437 -1.13802 -1.13742 -1.04380 -0.98335 -0.98282 -0.97073 -0.86653 -0.80494 -0.79272 -0.77571 -0.74327 -0.72076 -0.69651 -0.68892 -0.67802 -0.66298 -0.63174 -0.62244 -0.57323 -0.56829 -0.55717 -0.53528 -0.52600 -0.50498 -0.50017 -0.49839 -0.49625 -0.49350 -0.48710 -0.47898 -0.46463 -0.46034 -0.45083 -0.44622 -0.43059 -0.42342 -0.41927 -0.40706 -0.39985 -0.39288 -0.39131 -0.38566 -0.38375 -0.37940 -0.36766 -0.35770 -0.35568 -0.33445 -0.32056 -0.31716 -0.31414 -0.30253 -0.29933 -0.29518 -0.29266 -0.28968 -0.28574 -0.27989 -0.26584 -0.26385 -0.26235 -0.24423 -0.23519 -0.22760 -0.16761 -0.16375 -0.12731 -0.07345 -0.05804 -0.05212 -0.03662 -0.03219 0.01314 0.04249 0.05178 0.05875 0.07186 0.08103 0.09231 0.09696 0.10300 0.10847 0.10970 0.11171 0.11723 0.12327 0.12779 0.13304 0.13567 0.13968 0.14416 0.14916 0.15148 0.15914 0.16751 0.17325 0.17918 0.18222 0.18573 0.19690 0.20742 0.21176 0.21724 0.22360 0.22594 0.23041 0.23809 0.24488 0.24631 0.25878 0.26295 0.26517 0.26888 0.27356 0.27982 0.28104 0.28684 0.29414 0.29615 0.30077 0.30785 0.31944 0.32302 0.33130 0.33422 0.33916 0.34426 0.35110 0.35533 0.36038 0.36644 0.37090 0.37434 0.37991 0.38260 0.38818 0.40109 0.40703 0.41257 0.42026 0.42173 0.43111 0.43737 0.44269 0.45788 0.47491 0.47966 0.48626 0.49039 0.50029 0.50880 0.51394 0.51651 0.52258 0.52901 0.53312 0.54017 0.54849 0.55489 0.55973 0.58316 0.59453 0.60963 0.61442 0.61785 0.62445 0.63560 0.63987 0.64277 0.65221 0.65833 0.66869 0.67138 0.69392 0.71260 0.71682 0.73998 0.74191 0.75124 0.76190 0.78434 0.79041 0.80273 0.81308 0.82784 0.84768 0.85180 0.88040 0.89225 0.91617 0.92526 0.93310 0.95310 0.95718 0.96680 0.97373 0.99632 1.00041 1.00878 1.02846 1.04347 1.05668 1.06416 1.07315 1.08234 1.09149 1.11600 1.13271 1.16338 1.17953 1.19941 1.22443 1.25551 1.26832 1.29406 1.31173 1.32590 1.32764 1.37728 1.40574 1.41200 1.42826 1.52490 1.54158 1.69925 1.71369 1.75067 1.78792 22.20854 22.30271 22.43102 22.46572 22.50829 22.52110 22.56410 22.57440 22.61747 22.63229 22.63978 22.64408 22.66270 22.67744 22.69626 22.72470 22.77528 31.30349 31.33183 41.42069 41.42593 41.51457 41.52398 41.54161 41.55097 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 O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.319803 -0.206225 -0.184219 -0.181755 -0.182451 -0.182481 0.020356 0.022376 0.394993 0.257107 -0.643345 -0.558098 0.465032 -0.360708 -0.420488 0.335486 -0.808491 0.160844 -0.493302 -0.474350 0.439137 0.432150 -0.020781 -0.496092 -0.594850 0.225766 0.266163 0.238306 0.253667 0.241046 0.232471 0.226712 0.236915 0.329696 0.332887 0.341263 0.233529 0.217695 0.223839 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 O O O O O O N N C C C C C C C C C C C C C C C C C -0.319803 -0.206225 -0.184219 -0.181755 -0.182451 -0.182481 0.020356 0.022376 0.394993 0.257107 -0.151415 -0.319792 0.465032 -0.107041 -0.179442 0.335486 -0.112393 0.160844 -0.163606 -0.141462 0.439137 0.432150 0.212748 -0.154829 -0.153315 0.00000 -2.42538325e+00 1.33686686e-01 1.02778218e-01 3.45155253e+02 -9.86195048e+00 2.15255939e+02 1.77551901e+01 -4.13059018e+00 1.40181254e+02 -36.1577 -8.6068 -4.5430 -3.7787 -0.0008 -0.0006 0.0001 14.0510 24.6037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.0888 13.6513 24.5893 35.8413 46.2264 49.5926 52.8148 87.1796 90.9091 107.4896 113.4176 132.1820 147.2343 177.1936 190.6086 195.6449 201.1399 243.7335 274.0818 302.8791 312.1216 333.7888 355.1602 360.6400 363.9165 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