Gaussian 09 GINC-KIMIK2033 CBGUSER 000236706 EM64L-G09RevD.01 15-Dec-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 348.1797999999998 0 1 AuxInfo=1/0/N:25,26,23,24,11,12,17,18,13,14,21,22,15,16,19,20,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1,21.1,22.1/rA:46OOOOO1O1O1O1N2N2CCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s10s13;s9s14;s11;s12;s1s5s15;s2s6s16;s3s7s17;s4s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s17;s17;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14910.inp" -scrdir="/scratch/" chk=000236706.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 000236706 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 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 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 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 R46 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 11 12 12 12 12 13 14 15 16 17 17 17 18 18 18 23 23 23 24 24 24 25 25 25 26 26 26 19 23 20 24 21 25 22 26 19 20 21 22 13 16 14 15 13 17 27 28 14 18 29 30 15 16 19 20 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3648 1.4581 1.3648 1.4581 1.3762 1.4532 1.3762 1.4532 1.2063 1.2063 1.2081 1.2081 1.3599 1.3527 1.3599 1.3527 1.4997 1.5314 1.1166 1.1163 1.4997 1.5314 1.1166 1.1163 1.4229 1.4229 1.5038 1.5038 1.5032 1.12 1.1132 1.5032 1.12 1.1132 1.0948 1.0961 1.0946 1.0948 1.0961 1.0946 1.0952 1.0952 1.0941 1.0941 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 19 20 21 22 13 14 13 13 13 17 17 27 14 14 14 18 18 29 9 9 11 10 10 12 10 10 13 9 9 14 11 11 11 21 21 31 12 12 12 22 22 33 1 1 5 2 2 6 3 3 7 4 4 8 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 16 15 17 27 28 27 28 28 18 29 30 29 30 30 11 15 15 12 16 16 13 19 19 14 20 20 21 31 32 31 32 32 22 33 34 33 34 34 5 15 15 6 16 16 7 17 17 8 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.3834 116.384 116.9146 116.9149 118.0112 118.0112 111.265 110.1219 110.2755 110.3427 109.7742 104.8761 111.2653 110.1189 110.2764 110.3433 109.7747 104.8768 117.7908 119.3776 122.8307 117.7965 119.3778 122.8248 122.6103 116.2214 121.1433 122.6105 116.2252 121.1393 110.3946 111.6026 110.9693 108.0896 110.7722 104.8573 110.3946 111.6051 110.9682 108.0883 110.7727 104.8566 124.226 108.9362 126.7815 124.2278 108.9306 126.785 122.2696 108.3849 129.3442 122.2708 108.3852 129.3427 109.458 102.0787 109.6917 112.0791 111.1381 112.0024 109.4581 102.079 109.6909 112.0784 111.1388 112.0027 110.3075 102.6488 108.7225 112.0231 110.8533 111.9523 108.7223 110.3076 102.6487 110.8535 111.9522 112.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 16 16 13 13 15 15 14 14 17 17 27 27 28 28 13 13 13 27 27 27 28 28 28 18 18 29 29 30 30 14 14 14 29 29 29 30 30 30 9 9 11 11 10 10 12 12 10 10 13 13 9 9 14 14 11 11 31 31 32 32 12 12 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 23 23 23 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 13 13 16 16 14 14 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 15 35 36 37 6 16 38 39 40 7 17 41 42 43 8 18 44 45 46 11 15 14 20 12 16 13 19 9 15 9 15 9 15 21 31 32 21 31 32 21 31 32 10 16 10 16 10 16 22 33 34 22 33 34 22 33 34 10 19 10 19 9 20 9 20 1 5 1 5 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 1.5653 178.9955 -63.0625 178.0375 59.1226 1.5604 178.9854 -63.0509 178.0497 59.1347 -2.2227 177.3996 47.6543 167.1809 -74.0945 -2.2226 177.3989 -74.0956 47.6534 167.18 179.8076 0.1485 0.1934 178.394 179.8086 0.1479 0.194 178.3936 106.512 -73.8415 -130.8132 48.8333 -15.5466 164.0999 167.2379 47.0049 -69.553 44.6902 -75.5428 167.8993 -70.4134 169.3536 52.7956 106.5192 -73.8326 -130.807 48.8412 -15.5409 164.1073 167.1914 46.9583 -69.5997 44.6469 -75.5862 167.8558 -70.4583 169.3086 52.7506 -0.3555 -178.4683 -179.9966 1.8906 -0.3548 -178.4689 -179.9977 1.8882 83.2231 -99.4299 -98.5489 78.7981 83.325 -99.3334 -98.4459 78.8958 151.446 -28.9669 -86.2333 93.3538 28.1224 -152.2906 151.4118 -29.002 -86.2652 93.321 28.0893 -152.3245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 14995 LenP2D= 45260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.08D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00152 0.00280 0.00351 0.00521 0.00720 0.00723 0.00795 0.00891 0.00923 0.00956 0.00988 0.01267 0.01443 0.01916 0.02005 0.02007 0.02032 0.02156 0.02161 0.02262 0.02333 0.02416 0.03751 0.03784 0.04411 0.04455 0.04640 0.04711 0.05257 0.05380 0.05526 0.05546 0.05776 0.06485 0.09022 0.09172 0.09217 0.09303 0.10133 0.10152 0.10153 0.10153 0.10623 0.10641 0.10652 0.10657 0.12542 0.12742 0.12880 0.13032 0.15241 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16019 0.16024 0.16031 0.16070 0.16153 0.21354 0.21937 0.21986 0.22012 0.22672 0.22944 0.24433 0.24916 0.24997 0.24999 0.25000 0.25000 0.25001 0.25002 0.25006 0.25020 0.25051 0.25120 0.25306 0.25379 0.27762 0.28533 0.29310 0.29845 0.31096 0.31615 0.31687 0.31828 0.31920 0.31940 0.32038 0.32110 0.32160 0.32236 0.32288 0.32399 0.32494 0.32763 0.33664 0.34114 0.34130 0.34218 0.34219 0.34221 0.34244 0.34259 0.34275 0.34284 0.34333 0.34340 0.34732 0.36386 0.37203 0.37655 0.37825 0.40908 0.47699 0.48884 0.49636 0.49813 0.51462 0.52025 0.52386 0.53416 0.55188 0.84337 1.00705 1.00845 1.01764 RFO step: Lambda=-1.41331197D-07. 1 2 0.00101313 0.00000058 0.00000047 0.00000034 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 R46 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 A77 A78 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 2.61233 2.80772 2.61233 2.80772 2.64201 2.80321 2.64201 2.80321 2.37751 2.37751 2.36671 2.36671 2.58138 2.57674 2.58137 2.57674 2.85728 2.92442 2.08155 2.08567 2.85728 2.92442 2.08155 2.08567 2.70905 2.70905 2.84166 2.84166 2.86910 2.08882 2.08928 2.86910 2.08883 2.08928 2.08420 2.07515 2.08390 2.08420 2.07515 2.08390 2.08449 2.07661 2.08441 2.08441 2.08449 2.07661 2.01388 2.01388 2.01704 2.01705 2.08232 2.08231 1.94494 1.94350 1.88251 1.90151 1.90304 1.88704 1.94494 1.94350 1.88252 1.90150 1.90305 1.88702 2.02514 2.07048 2.18748 2.02517 2.07048 2.18745 2.12417 2.04739 2.11105 2.12417 2.04738 2.11106 1.94559 1.92039 1.93446 1.89310 1.89647 1.87180 1.94558 1.92039 1.93446 1.89309 1.89649 1.87180 2.15656 1.96043 2.16618 2.15656 1.96043 2.16617 2.14534 1.92521 2.21262 2.14535 1.92521 2.21262 1.92387 1.82326 1.92055 1.94435 1.90754 1.94313 1.92386 1.82326 1.92055 1.94434 1.90754 1.94314 1.92485 1.82853 1.92417 1.94082 1.90419 1.94057 1.92416 1.92486 1.82853 1.90419 1.94057 1.94082 0.03678 -3.11168 -1.03278 -3.12338 1.07232 0.03707 -3.11186 -1.03307 -3.12366 1.07203 -0.00988 3.12763 1.05199 -3.14123 -1.05191 -0.01002 3.12772 -1.05191 1.05199 -3.14122 3.07016 -0.05802 -0.07782 3.02755 3.07020 -0.05800 -0.07784 3.02764 1.46437 -1.69166 -2.69169 0.43547 -0.62387 2.50329 -3.06601 1.11617 -0.95118 1.06592 -1.03509 -3.10243 -0.98998 -3.09098 1.12486 1.46451 -1.69149 -2.69155 0.43563 -0.62375 2.50343 -3.06617 1.11602 -0.95133 1.06576 -1.03523 -3.10258 -0.99012 -3.09111 1.12473 0.13982 -2.96435 -2.98700 0.19202 0.13980 -2.96426 -2.98704 0.19209 0.59200 -2.55651 -2.58543 0.54925 0.59238 -2.55660 -2.58515 0.54906 3.08096 -0.06490 -1.08525 2.05207 0.94413 -2.20173 3.08086 -0.06477 -1.08536 2.05219 0.94403 -2.20160 0.00000 -0.00002 0.00001 -0.00002 0.00009 -0.00002 0.00009 -0.00002 -0.00008 -0.00008 -0.00013 -0.00013 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 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0.00026 0.00024 0.00026 0.00024 0.00019 0.00017 -0.00075 -0.00049 -0.00055 -0.00087 -0.00061 -0.00068 -0.00077 -0.00051 -0.00057 0.00024 0.00000 0.00026 0.00003 0.00020 -0.00004 -0.00074 -0.00047 -0.00054 -0.00089 -0.00062 -0.00069 -0.00077 -0.00051 -0.00058 0.00012 0.00011 0.00014 0.00014 0.00012 -0.00012 0.00036 0.00012 -0.00109 -0.00160 -0.00109 -0.00160 -0.00146 -0.00141 -0.00123 -0.00118 -0.00064 -0.00063 -0.00078 -0.00077 -0.00079 -0.00078 -0.00054 -0.00076 -0.00068 -0.00090 -0.00069 -0.00091 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00007 0.00002 -0.00002 -0.00004 0.00007 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00005 0.00010 -0.00001 -0.00007 -0.00004 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-0.00011 -0.00003 -0.00009 -0.00012 0.00005 0.00000 -0.00004 0.00020 0.00015 -0.00016 -0.00020 0.00021 0.00026 -0.00039 -0.00034 0.00007 -0.00014 0.00011 -0.00009 -0.00004 -0.00019 -0.00009 -0.00024 0.00126 0.00146 0.00131 0.00151 0.00138 0.00158 0.00123 0.00147 0.00127 0.00151 0.00134 0.00158 0.00005 -0.00016 0.00005 -0.00016 0.00031 -0.00016 0.00031 -0.00016 -0.00011 -0.00011 -0.00022 -0.00022 0.00010 -0.00002 0.00010 -0.00002 -0.00002 0.00008 0.00000 0.00004 -0.00002 0.00008 0.00000 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00009 0.00011 0.00011 -0.00001 -0.00001 -0.00001 0.00018 0.00004 -0.00009 0.00001 -0.00013 0.00000 0.00017 0.00003 -0.00009 0.00000 -0.00012 -0.00010 -0.00006 0.00016 -0.00011 -0.00006 0.00018 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00003 -0.00008 0.00004 0.00000 -0.00014 0.00012 0.00006 -0.00007 0.00003 0.00001 -0.00014 0.00012 0.00006 -0.00004 0.00008 -0.00005 -0.00004 0.00008 -0.00004 -0.00004 -0.00014 0.00019 -0.00004 -0.00014 0.00019 0.00012 0.00008 0.00004 -0.00005 -0.00010 -0.00007 0.00011 0.00008 0.00004 -0.00005 -0.00010 -0.00007 0.00010 0.00007 0.00005 -0.00005 -0.00007 -0.00008 0.00005 0.00010 0.00007 -0.00007 -0.00008 -0.00005 0.00039 -0.00032 0.00062 0.00057 0.00060 0.00006 -0.00004 0.00064 0.00059 0.00061 -0.00004 0.00017 -0.00004 -0.00001 -0.00004 0.00004 0.00006 -0.00006 -0.00006 -0.00003 0.00016 -0.00015 -0.00016 0.00002 0.00016 -0.00016 -0.00015 -0.00010 0.00006 0.00038 0.00005 0.00038 0.00003 0.00035 -0.00074 -0.00054 -0.00064 -0.00089 -0.00069 -0.00079 -0.00069 -0.00049 -0.00059 -0.00005 0.00029 -0.00004 0.00030 -0.00007 0.00027 -0.00076 -0.00056 -0.00066 -0.00092 -0.00071 -0.00082 -0.00072 -0.00052 -0.00062 0.00031 0.00026 -0.00002 -0.00007 0.00033 0.00014 -0.00002 -0.00021 -0.00103 -0.00174 -0.00097 -0.00169 -0.00150 -0.00160 -0.00132 -0.00142 0.00062 0.00084 0.00053 0.00074 0.00059 0.00080 0.00069 0.00071 0.00059 0.00061 0.00065 0.00067 2.61238 2.80757 2.61238 2.80757 2.64232 2.80304 2.64232 2.80304 2.37740 2.37740 2.36649 2.36649 2.58148 2.57672 2.58147 2.57673 2.85726 2.92450 2.08155 2.08571 2.85726 2.92450 2.08155 2.08570 2.70908 2.70909 2.84165 2.84165 2.86912 2.08883 2.08925 2.86912 2.08884 2.08925 2.08419 2.07515 2.08390 2.08419 2.07515 2.08390 2.08448 2.07661 2.08441 2.08441 2.08448 2.07661 2.01397 2.01397 2.01715 2.01716 2.08231 2.08231 1.94493 1.94368 1.88255 1.90141 1.90305 1.88691 1.94494 1.94367 1.88255 1.90142 1.90305 1.88690 2.02504 2.07042 2.18765 2.02506 2.07042 2.18763 2.12421 2.04732 2.11109 2.12421 2.04731 2.11109 1.94552 1.92043 1.93446 1.89295 1.89659 1.87186 1.94551 1.92042 1.93446 1.89295 1.89660 1.87186 2.15652 1.96051 2.16613 2.15652 1.96051 2.16613 2.14530 1.92507 2.21281 2.14530 1.92507 2.21281 1.92398 1.82333 1.92058 1.94430 1.90744 1.94306 1.92397 1.82334 1.92059 1.94430 1.90744 1.94307 1.92495 1.82860 1.92421 1.94077 1.90412 1.94049 1.92421 1.92496 1.82860 1.90412 1.94049 1.94077 0.03717 -3.11200 -1.03217 -3.12281 1.07291 0.03713 -3.11189 -1.03243 -3.12307 1.07264 -0.00992 3.12780 1.05195 -3.14124 -1.05195 -0.00998 3.12778 -1.05197 1.05194 -3.14125 3.07032 -0.05816 -0.07799 3.02757 3.07036 -0.05816 -0.07799 3.02754 1.46442 -1.69128 -2.69164 0.43585 -0.62385 2.50364 -3.06676 1.11563 -0.95182 1.06502 -1.03577 -3.10323 -0.99067 -3.09147 1.12426 1.46446 -1.69121 -2.69160 0.43593 -0.62382 2.50370 -3.06693 1.11547 -0.95199 1.06484 -1.03595 -3.10340 -0.99084 -3.09163 1.12411 0.14013 -2.96409 -2.98702 0.19195 0.14013 -2.96412 -2.98706 0.19188 0.59097 -2.55825 -2.58640 0.54756 0.59087 -2.55820 -2.58647 0.54764 3.08158 -0.06406 -1.08473 2.05281 0.94472 -2.20093 3.08155 -0.06406 -1.08478 2.05280 0.94468 -2.20093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000021 0.003619 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979730e-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 R46 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 11 12 12 12 12 13 14 15 16 17 17 17 18 18 18 23 23 23 24 24 24 25 25 25 26 26 26 19 23 20 24 21 25 22 26 19 20 21 22 13 16 14 15 13 17 27 28 14 18 29 30 15 16 19 20 21 31 32 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3824 1.4858 1.3824 1.4858 1.3981 1.4834 1.3981 1.4834 1.2581 1.2581 1.2524 1.2524 1.366 1.3636 1.366 1.3636 1.512 1.5475 1.1015 1.1037 1.512 1.5475 1.1015 1.1037 1.4336 1.4336 1.5037 1.5037 1.5183 1.1054 1.1056 1.5183 1.1054 1.1056 1.1029 1.0981 1.1028 1.1029 1.0981 1.1028 1.1031 1.0989 1.103 1.103 1.1031 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 19 20 21 22 13 14 13 13 13 17 17 27 14 14 14 18 18 29 9 9 11 10 10 12 10 10 13 9 9 14 11 11 11 21 21 31 12 12 12 22 22 33 1 1 5 2 2 6 3 3 7 4 4 8 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 16 15 17 27 28 27 28 28 18 29 30 29 30 30 11 15 15 12 16 16 13 19 19 14 20 20 21 31 32 31 32 32 22 33 34 33 34 34 5 15 15 6 16 16 7 17 17 8 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.387 115.3868 115.5679 115.5682 119.3079 119.3078 111.4366 111.3543 107.8601 108.9484 109.036 108.1193 111.4371 111.3541 107.8602 108.948 109.0367 108.1185 116.032 118.6296 125.3335 116.0336 118.6297 125.3317 121.7059 117.3067 120.9544 121.706 117.3063 120.9546 111.4742 110.0305 110.8364 108.4664 108.6599 107.246 111.4738 110.0305 110.8362 108.466 108.6607 107.2461 123.5618 112.3243 124.1127 123.5617 112.3243 124.1125 122.9192 110.3064 126.774 122.9194 110.3065 126.7736 110.2294 104.465 110.0393 111.403 109.294 111.3331 110.2293 104.465 110.0393 111.4025 109.294 111.3336 110.2858 104.7671 110.2467 111.201 109.1022 111.1866 110.2464 110.2862 104.7671 109.1022 111.1867 111.201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 16 16 13 13 15 15 14 14 17 17 27 27 28 28 13 13 13 27 27 27 28 28 28 18 18 29 29 30 30 14 14 14 29 29 29 30 30 30 9 9 11 11 10 10 12 12 10 10 13 13 9 9 14 14 11 11 31 31 32 32 12 12 33 33 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 23 23 23 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 13 13 16 16 14 14 15 15 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 5 15 35 36 37 6 16 38 39 40 7 17 41 42 43 8 18 44 45 46 11 15 14 20 12 16 13 19 9 15 9 15 9 15 21 31 32 21 31 32 21 31 32 10 16 10 16 10 16 22 33 34 22 33 34 22 33 34 10 19 10 19 9 20 9 20 1 5 1 5 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 2.1076 -178.286 -59.1742 -178.9567 61.4393 2.1241 -178.2962 -59.1906 -178.9726 61.4228 -0.5663 179.2003 60.2748 -179.979 -60.27 -0.574 179.2052 -60.2699 60.2748 -179.9789 175.9073 -3.324 -4.4589 173.4656 175.9093 -3.3233 -4.4597 173.4707 83.902 -96.925 -154.2226 24.9504 -35.7452 143.4277 -175.6697 63.9518 -54.4985 61.0725 -59.306 -177.7564 -56.7215 -177.1 64.4496 83.9102 -96.9155 -154.2146 24.9597 -35.7383 143.436 -175.6788 63.9433 -54.5071 61.0634 -59.3144 -177.7649 -56.7297 -177.1076 64.442 8.0109 -169.8447 -171.1424 11.002 8.0101 -169.8394 -171.1446 11.0059 33.9191 -146.4771 -148.1341 31.4697 33.9406 -146.4824 -148.1183 31.4587 176.5261 -3.7185 -62.1804 117.5749 54.0948 -126.1499 176.5203 -3.711 -62.1868 117.5819 54.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,17,18,13,14,21,22,15,16,19,20,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1,21.1,22.1/rA:46OOOOO1O1O1O1N2N2CCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s10s13;s9s14;s11;s12;s1s5s15;s2s6s16;s3s7s17;s4s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s17;s17;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.653440 0.000000 6.169980 8.506822 0.000000 8.505858 6.167589 11.010648 0.000000 2.273704 7.227625 4.848368 8.171824 0.000000 7.227700 2.273721 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3.872556 5.846200 4.864301 8.711744 1.518262 6.762702 4.898706 10.219611 0.000000 1.485784 8.683684 7.624162 8.416780 2.731136 8.485937 6.996164 8.290879 6.140117 4.200923 5.278875 6.344571 4.929865 5.563838 3.765710 6.400467 5.895542 6.803497 2.424811 7.879872 6.758661 7.799927 0.000000 8.683660 1.485784 8.416733 7.623597 8.486107 2.731138 8.290867 6.995547 4.201035 6.140081 6.344712 5.278650 5.563950 4.929790 6.400513 3.765713 6.803551 5.895172 7.879942 2.424809 7.799855 6.758055 10.131827 0.000000 8.350089 8.611944 1.483392 12.934543 6.145798 9.787476 2.734036 13.161179 6.803378 8.467092 4.971035 10.384557 6.260462 8.891584 7.203748 8.088714 3.769440 10.859052 7.083392 8.837526 2.438287 12.377244 8.687088 9.576333 0.000000 8.612037 8.349638 12.934542 1.483393 9.787682 6.145339 13.161236 2.734047 8.466998 6.803524 10.384596 4.971029 8.891609 6.260470 8.088847 7.203630 10.859083 3.769443 8.837806 7.083085 12.377274 2.438291 9.576401 8.686447 14.417791 0.000000 3.842486 5.898200 4.078309 9.439945 2.580939 6.858542 2.804353 9.075722 3.337663 4.102771 1.101507 6.260296 2.170810 4.806526 2.786424 4.482384 2.171456 7.150050 2.771371 5.775201 2.777452 8.561844 4.617356 7.321577 5.128396 10.845037 0.000000 5.177265 4.603121 4.022452 9.487727 4.087375 6.032194 2.787183 9.008758 2.553356 4.491961 1.103689 6.145720 2.127890 4.688628 3.409516 3.871860 2.174205 7.123108 4.067579 4.836829 2.745000 8.543418 6.197578 5.923913 5.070164 10.892516 1.785390 0.000000 5.898058 3.842274 9.439849 4.078274 6.858529 2.580937 9.075640 2.804241 4.102749 3.337649 6.260259 1.101509 4.806505 2.170805 4.482368 2.786413 7.149998 2.171455 5.775184 2.771415 8.561743 2.777367 7.321414 4.617098 10.844927 5.128350 6.808081 6.433421 0.000000 4.602981 5.177147 9.487755 4.022467 6.032162 4.087287 9.008835 2.787239 4.491989 2.553347 6.145762 1.103688 4.688659 2.127888 3.871875 3.409530 7.123145 2.174215 4.836822 4.067612 8.543467 2.745068 5.923734 6.197396 10.892551 5.070185 6.433506 6.531340 1.785381 0.000000 4.649736 6.189039 2.659825 9.098107 2.545308 6.720293 3.151836 9.345656 3.701374 4.574286 2.188263 6.641293 2.814210 5.188394 3.366256 4.765744 1.105357 7.034657 3.289285 5.873067 2.142448 8.536626 5.275727 7.461011 4.051756 10.572391 2.505024 3.091535 7.295161 7.075708 0.000000 5.778088 4.938406 2.600366 9.077985 4.043658 5.816997 3.196404 9.224606 2.975646 4.881433 2.198723 6.481985 2.752536 5.029956 3.861768 4.149138 1.105597 6.942951 4.409973 4.904716 2.145132 8.455284 6.684539 6.063639 4.018327 10.552560 3.096354 2.553403 6.899377 7.119763 1.780109 0.000000 6.188936 4.649367 9.097889 2.659873 6.720303 2.544883 9.345482 3.151866 4.574083 3.701395 6.641159 2.188267 5.188269 2.814151 4.765711 3.366059 7.034493 1.105359 5.873138 3.288936 8.536425 2.142444 7.460883 5.275307 10.572163 4.051818 7.295062 7.075541 2.505077 3.091547 6.916612 6.614791 0.000000 4.938453 5.777935 9.078143 2.600335 5.817204 4.043380 9.224805 3.196376 4.881469 2.975841 6.482128 2.198723 5.030074 2.752608 4.149323 3.861767 6.943112 1.105597 4.905003 4.409825 8.455466 2.145142 6.063634 6.684303 10.552726 4.018287 6.899545 7.119863 3.096355 2.553362 6.615108 6.777549 1.780113 0.000000 2.134764 8.981077 7.239115 9.401120 2.688935 9.046351 6.420953 9.197438 6.352558 4.815906 5.086148 7.082044 5.050620 6.155525 4.118429 6.816054 5.695649 7.661174 2.712348 8.318352 6.337554 8.728701 1.102911 10.456048 8.167738 10.594777 4.251045 5.954215 8.000579 6.700800 5.134495 6.608349 8.262570 6.978039 0.000000 2.056335 9.235094 8.695428 8.439054 3.794031 8.932851 7.966197 8.178132 6.829830 4.631135 6.164055 6.515579 5.700421 5.951956 4.453870 6.939731 6.901925 6.987513 3.298680 8.388920 7.785899 7.807576 1.098120 10.665678 9.753524 9.479504 5.499583 7.017417 7.480019 5.924380 6.328641 7.666594 7.768053 6.265341 1.818302 0.000000 2.132251 9.031232 7.544187 8.322212 2.742557 8.666029 7.244298 8.501189 6.461887 4.526542 5.625489 6.645409 5.270917 5.876585 4.107102 6.706399 5.974643 6.868795 2.725695 8.149808 6.855553 7.875832 1.102752 10.448028 8.621553 9.493140 5.059936 6.636425 7.681694 6.321711 5.188009 6.708416 7.457200 6.006077 1.798945 1.817414 0.000000 8.980980 2.134762 9.401068 7.238539 9.046464 2.689056 9.197400 6.420286 4.816012 6.352494 7.082147 5.085913 6.155609 5.050539 6.816066 4.118450 7.661210 5.695281 8.318370 2.712461 8.728617 6.336918 10.455962 1.102912 10.594702 8.167074 8.000700 6.700925 4.250777 5.954001 8.262695 6.978027 5.134136 6.608094 10.853426 10.892377 10.804674 0.000000 9.235120 2.056336 8.438971 8.694887 8.933039 3.794036 8.178099 7.965615 4.631244 6.829807 6.515727 6.163858 5.952075 5.700358 6.939788 4.453872 6.987551 6.901582 8.388996 3.298680 7.807472 7.785328 10.665741 1.098120 9.479396 9.752902 7.480203 5.924571 5.499343 7.017276 7.768154 6.265335 6.328230 7.666388 10.892533 11.224868 11.036377 1.818297 0.000000 9.031218 2.132251 8.322230 7.543518 8.666250 2.742436 8.501243 7.243602 4.526656 6.461857 6.645593 5.625227 5.876720 5.270828 6.706465 4.107086 6.868904 5.974206 8.149927 2.725572 7.875824 6.854856 10.448037 1.102752 9.493143 8.620797 7.681885 6.321949 5.059656 6.636198 7.457372 6.006145 5.187511 6.708122 10.804770 11.036321 10.654463 1.798945 1.817419 0.000000 8.872984 8.469835 2.133497 13.356037 6.779336 9.870613 2.716427 13.444654 6.901185 8.826108 5.150453 10.634466 6.492467 9.140745 7.578425 8.219407 4.130657 11.211109 7.605860 8.865407 2.732049 12.723576 9.310201 9.356238 1.103065 14.833864 5.369873 5.008936 10.996887 11.163461 4.658272 4.288398 10.900182 11.003635 8.768643 10.349191 9.347474 10.396144 9.135875 9.322319 0.000000 9.040134 9.165529 2.058887 13.268919 6.772169 10.213681 3.799231 13.663800 7.453466 9.094027 5.800015 10.952669 6.975414 9.488505 7.878663 8.679343 4.451586 11.297630 7.753341 9.351071 3.316939 12.811192 9.343773 10.047484 1.098896 14.749160 6.029111 5.962316 11.426719 11.515701 4.593012 4.532938 10.939597 10.960266 8.879384 10.429627 9.166560 11.084889 9.983129 9.850389 1.816880 0.000000 8.198374 9.268817 2.132973 13.346252 6.003819 10.421886 2.722739 13.528198 7.255959 8.667191 5.173056 10.738058 6.534035 9.235570 7.348393 8.554725 4.121309 11.256062 7.023292 9.439094 2.731396 12.767222 8.368899 10.326518 1.103021 14.825645 5.092793 5.347720 11.260349 11.148568 4.273710 4.618978 11.065982 10.885640 7.741271 9.419272 8.318735 11.311066 10.243502 10.312619 1.797151 1.816687 0.000000 9.268911 8.197880 13.346162 2.132970 10.422073 6.003373 13.528177 2.722793 8.667083 7.256109 10.738064 5.173092 9.235579 6.534059 8.554849 7.348275 11.256035 4.121335 9.439352 7.022988 12.767168 2.731395 10.326590 8.368191 14.825544 1.103021 11.260435 11.148498 5.092790 5.347808 11.066156 10.885415 4.273786 4.618961 11.311148 10.243616 10.312620 7.740546 9.418576 8.317896 15.172403 15.170583 15.284011 0.000000 8.469953 8.872524 13.356112 2.133502 9.870839 6.778869 13.444780 2.716397 8.826027 6.901324 10.634537 5.150406 9.140788 6.492456 8.219553 7.578303 11.211189 4.130640 8.865701 7.605561 12.723676 2.732059 9.356338 9.309544 14.833949 1.103064 10.997038 11.163446 5.369759 5.008916 10.900464 11.003512 4.658310 4.288348 10.396255 9.136014 9.322349 8.767935 10.348561 9.346716 15.263061 15.216931 15.172594 1.797149 0.000000 9.165607 9.039715 13.268934 2.058887 10.213893 6.771725 13.663869 3.799241 9.093934 7.453607 10.952711 5.800008 9.488530 6.975422 8.679474 7.878550 11.297670 4.451587 9.351361 7.753032 12.811237 3.316941 10.047530 9.343176 14.749177 1.098896 11.426819 11.515678 6.029087 5.962314 10.939829 10.960115 4.593084 4.532886 11.084935 9.983216 9.850364 8.878779 10.429042 9.165846 15.216864 15.007891 15.170704 1.816688 1.816879 0.000000 0.2533836 0.0913055 0.0731663 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= 276 276 278 278 278 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 14901 LenP2D= 44692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 274 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1330.83318043293 -1330.58525574967 0.247924683263 -1331.13598934877 -0.550733599102 -1331.15469225579 -0.018702907014 -1331.32536718983 -0.170674934042 -1331.33702866087 -0.011661471039 -1331.33934080777 -0.002312146901 -1331.33962793382 -0.000287126050 -1331.33964039101 -0.000012457196 -1331.33971188550 -0.000071494483 -1331.33971587522 -0.000003989719 -1331.33971468992 0.000001185300 -1331.33971615556 -0.000001465641 -1331.33971621281 -0.000000057255 -1331.33971621443 -0.000000001619 -1331.33971621450 -0.000000000068 -1331.33971621454 -0.000000000039 -1331.33971621461 -0.000000000072 -1331.33971621 18 1.326859629725e+03 -7.777106532079e+03 2.788905745790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 1.78772651e-03 -1.45541049e-03 8.30061320e-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 40 41 42 43 44 45 46 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 0.008622087 0.006026606 0.012617931 -0.008616657 -0.006020372 0.012619391 0.009356882 0.005750188 -0.015418546 -0.009332073 -0.005788225 -0.015416614 -0.029787634 -0.026913704 -0.058774335 0.029767026 0.026904556 -0.058801622 -0.032892098 -0.018469447 0.057499226 0.032813487 0.018609012 0.057498934 -0.003089003 0.005758516 0.000456522 0.003072813 -0.005765764 0.000471119 -0.004429250 0.002896265 0.015291573 0.004412444 -0.002882686 0.015306236 -0.000503099 0.000989131 0.002399267 0.000499340 -0.000962526 0.002405442 -0.003320148 0.003594938 -0.003537062 0.003337051 -0.003611883 -0.003535156 0.009304349 -0.003088924 -0.008880107 -0.009299018 0.003060618 -0.008899712 0.028388745 0.030502125 0.044495696 -0.028381964 -0.030496799 0.044526362 0.031868645 0.014897136 -0.047001570 -0.031805073 -0.015010624 -0.047011019 -0.000367141 -0.003389804 0.008920438 0.000378484 0.003388464 0.008919664 -0.002689218 0.003259287 -0.005877096 0.002700192 -0.003268446 -0.005868767 0.001427928 -0.000018900 -0.006184133 0.005469005 -0.006541807 -0.003263849 -0.001424962 0.000008428 -0.006191556 -0.005464138 0.006534005 -0.003276578 -0.003899732 0.005573791 0.004381271 -0.004899122 -0.002795373 0.004701013 0.003894973 -0.005553155 0.004393773 0.004893422 0.002811411 0.004703864 -0.005618592 -0.002176539 -0.001213613 -0.004094215 -0.005518421 0.001039479 -0.000916611 -0.005365605 -0.002247242 0.005616058 0.002174388 -0.001216166 0.004095017 0.005518254 0.001038156 0.000916651 0.005366919 -0.002247636 -0.004786650 0.001104511 0.002973701 -0.006724746 -0.000039995 -0.002028285 -0.006341063 -0.004256024 -0.000364243 0.006337532 0.004259680 -0.000365372 0.004783172 -0.001094685 0.002981402 0.006726908 0.000041478 -0.002020178 0.058801622 0.016488714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.36831989614 -1331.36834458742 -0.000024691271 -1331.36834369619 0.000000891222 -1331.36834483945 -0.000001143253 -1331.36834485497 -0.000000015522 -1331.36834486613 -0.000000011162 -1331.36834486735 -0.000000001220 -1331.36834486742 -0.000000000068 -1331.36834486746 -0.000000000038 -1331.36834487 9 1.325471902707e+03 -7.687695014196e+03 2.745407625048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V -18.823181 -18.823178 -18.805108 -18.805106 -18.778407 -18.778405 -18.759685 -18.759683 -14.036038 -14.036030 -10.047997 -10.047990 -10.027120 -10.027118 -9.982731 -9.982730 -9.979056 -9.979055 -9.960312 -9.960310 -9.948871 -9.948870 -9.914704 -9.914700 -9.911274 -9.911270 -1.027038 -1.026791 -1.005999 -1.005996 -0.947057 -0.947007 -0.930094 -0.928447 -0.928409 -0.860519 -0.772498 -0.734266 -0.712536 -0.696325 -0.673761 -0.672169 -0.653469 -0.637006 -0.625021 -0.589779 -0.565989 -0.544007 -0.523155 -0.514437 -0.500570 -0.499708 -0.483909 -0.476861 -0.453495 -0.449817 -0.440772 -0.436092 -0.435030 -0.433989 -0.423123 -0.420019 -0.412538 -0.410826 -0.403381 -0.399709 -0.398545 -0.397781 -0.392260 -0.386289 -0.378195 -0.372291 -0.365359 -0.361968 -0.350874 -0.348842 -0.344085 -0.343904 -0.333101 -0.318310 -0.316702 -0.311483 -0.307122 -0.303510 -0.302491 -0.302264 -0.273036 -0.272020 -0.268255 -0.255940 -0.255639 -0.253337 -0.251540 -0.242606 -0.227357 -0.226404 -0.214810 -0.127413 -0.093807 -0.066633 -0.043010 -0.042669 -0.019892 0.031790 0.032101 0.042169 0.045912 0.060000 0.079700 0.081606 0.092091 0.092932 0.103444 0.112011 0.118221 0.120688 0.132046 0.136314 0.143359 0.147430 0.148959 0.153850 0.155047 0.159296 0.162210 0.163218 0.163693 0.169427 0.169930 0.173085 0.177487 0.179692 0.187542 0.189232 0.194383 0.195998 0.211277 0.212951 0.220039 0.220519 0.226845 0.228816 0.229440 0.234789 0.235034 0.240976 0.243193 0.246138 0.250335 0.259101 0.259541 0.265378 0.267073 0.274507 0.274562 0.285589 0.289532 0.292497 0.297057 0.301150 0.302324 0.314945 0.324351 0.325094 0.335132 0.340768 0.346079 0.356431 0.363433 0.372715 0.377373 0.381671 0.385700 0.398020 0.404922 0.412657 0.419144 0.424857 0.431837 0.437160 0.447819 0.448357 0.457852 0.461160 0.465503 0.469669 0.472384 0.505036 0.506880 0.514108 0.515970 0.531396 0.542720 0.561981 0.574317 0.575778 0.585612 0.590794 0.596154 0.623328 0.643570 0.653722 0.665899 0.677259 0.687474 0.693363 0.715027 0.716539 0.729842 0.729869 0.747026 0.753891 0.756672 0.766720 0.795490 0.795729 0.812232 0.813528 0.822547 0.832552 0.832914 0.839393 0.840157 0.852878 0.854404 0.869982 0.883044 0.892058 0.903587 0.908264 0.914493 0.924702 0.957140 0.957817 1.000378 1.001166 1.011433 1.028701 1.030557 1.043454 1.043456 1.045441 1.046599 1.058761 1.070402 1.072471 1.081662 1.086788 1.097831 1.097935 1.113833 1.114847 1.127274 1.152782 1.182075 1.186049 1.228174 1.229657 1.263974 1.284051 1.344040 1.353581 1.402041 1.467172 1.484010 1.513969 1.643627 1.643820 1.664296 1.668371 1.699576 1.711752 1.714594 1.722065 22.322345 22.363847 22.417250 22.432746 22.493392 22.496257 22.505028 22.505302 22.542896 22.546868 22.612050 22.616785 22.664614 22.669189 22.677322 22.678132 31.503858 31.549705 41.484870 41.487939 41.502014 41.502953 41.535038 41.537961 41.539432 41.541147 29.115636 29.115646 29.116091 29.116091 29.116850 29.116855 29.117120 29.117120 22.044226 22.045272 15.954522 15.955279 15.957613 15.957624 15.952811 15.952913 15.954472 15.954485 15.958300 15.958332 15.958573 15.958575 15.955457 15.955458 15.955460 15.955849 2.481986 2.488632 2.490938 2.490950 2.812556 2.819038 1.830783 2.823710 2.803926 2.097157 1.639590 1.471636 1.593522 1.705884 1.696562 1.636022 1.644709 1.711770 1.665175 1.616103 1.611925 1.883516 1.892668 1.517451 1.837846 1.812695 1.501921 1.642909 1.345792 1.443435 1.379825 1.454754 1.247421 1.223152 1.868415 1.968117 1.818788 1.830236 1.324047 1.324924 1.255191 1.695474 1.654309 1.580619 1.619810 1.410199 1.463891 1.435884 1.542916 1.454871 1.477183 1.428733 1.390261 2.138084 2.147967 1.492682 1.419784 1.592868 2.203859 2.141782 2.164033 2.303889 1.898658 2.235747 2.306188 1.875252 2.365417 2.372429 2.408255 2.414908 2.077694 2.006631 1.830916 2.323741 2.259121 2.266598 2.197115 2.110637 2.038521 2.023758 2.003762 2.146544 1.249169 1.274252 1.177886 1.251503 1.311975 1.320403 1.154551 1.178879 1.611887 1.955835 1.315387 2.224263 1.603765 2.038170 2.167943 1.288271 1.187805 1.115869 1.153987 1.644883 1.160878 1.200249 1.592006 1.666817 1.982296 1.815947 1.866925 1.788988 1.666187 1.555769 1.246823 1.250675 1.682996 1.183594 1.248653 1.744347 1.589184 1.430552 1.924825 1.956739 1.649351 1.849577 1.549135 1.984855 1.432793 1.871160 1.676362 1.868478 1.704267 1.849348 1.930632 1.580423 1.792094 1.980273 2.181970 2.074755 1.935118 1.732086 1.650699 2.113880 1.820284 1.976266 1.903664 1.686135 2.141440 2.097341 2.355038 2.398421 1.808675 1.709184 2.439494 1.847542 2.212457 2.014084 2.225039 2.090282 1.963121 1.945011 2.890029 1.979337 3.125563 3.161045 3.094344 2.649615 2.774537 2.272986 2.211223 1.794355 1.925016 2.165889 2.601788 2.304628 2.346951 2.376984 2.355900 2.440211 2.547232 2.417498 2.442767 2.590121 2.496258 2.485381 2.477926 2.606836 2.527384 2.497491 2.667289 2.421698 2.722431 2.691231 2.711752 2.652450 2.663944 2.670622 2.712470 2.865957 2.737548 2.832761 2.849528 2.603941 2.857535 2.691157 2.643282 2.711637 2.888035 2.917904 2.989680 2.994553 2.813447 2.583524 2.658547 2.535975 2.509766 2.580325 2.607953 2.610774 2.648028 2.770709 2.678267 2.685462 2.630003 2.738759 2.713968 2.780255 2.823029 2.933406 3.064750 2.978806 3.056483 2.969933 2.955807 3.043306 2.974525 2.892199 3.587676 3.020404 3.357542 4.217637 5.057053 5.055740 5.025530 5.045356 5.350282 5.316380 5.362599 5.382887 57.412407 57.413459 57.406433 57.412120 57.391328 57.391186 57.391047 57.391018 57.401641 57.397838 57.407503 57.408207 57.393936 57.389845 57.380125 57.378684 80.069278 80.066161 105.849574 105.849583 105.849813 105.849752 105.841668 105.841756 105.841393 105.840506 1.325471902707D+03 PT11462.700S 2017-12-15T22:07:14.000+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 40 41 42 43 44 45 46 O O O O O O O O N N 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 H H H H H H -0.226574 -0.226642 -0.254006 -0.253998 -0.197962 -0.197896 -0.214929 -0.214938 0.039662 0.039749 -0.532563 -0.532592 0.137865 0.137873 -0.055788 -0.055672 -0.542229 -0.542251 0.105977 0.105949 0.248411 0.248431 -0.500565 -0.500577 -0.509225 -0.509222 0.243976 0.251803 0.244032 0.251799 0.291010 0.269288 0.290926 0.269298 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-0.01989 0.03179 0.03210 0.04217 0.04591 0.06000 0.07970 0.08161 0.09209 0.09293 0.10344 0.11201 0.11822 0.12069 0.13205 0.13631 0.14336 0.14743 0.14896 0.15385 0.15505 0.15930 0.16221 0.16322 0.16369 0.16943 0.16993 0.17308 0.17749 0.17969 0.18754 0.18923 0.19438 0.19600 0.21128 0.21295 0.22004 0.22052 0.22685 0.22882 0.22944 0.23479 0.23503 0.24098 0.24319 0.24614 0.25034 0.25910 0.25954 0.26538 0.26707 0.27451 0.27456 0.28559 0.28953 0.29250 0.29706 0.30115 0.30232 0.31494 0.32435 0.32509 0.33513 0.34077 0.34608 0.35643 0.36343 0.37271 0.37737 0.38167 0.38570 0.39802 0.40492 0.41266 0.41914 0.42486 0.43184 0.43716 0.44782 0.44836 0.45785 0.46116 0.46550 0.46967 0.47238 0.50504 0.50688 0.51411 0.51597 0.53140 0.54272 0.56198 0.57432 0.57578 0.58561 0.59079 0.59615 0.62333 0.64357 0.65372 0.66590 0.67726 0.68747 0.69336 0.71503 0.71654 0.72984 0.72987 0.74703 0.75389 0.75667 0.76672 0.79549 0.79573 0.81223 0.81353 0.82255 0.83255 0.83291 0.83939 0.84016 0.85288 0.85440 0.86998 0.88304 0.89206 0.90359 0.90826 0.91449 0.92470 0.95714 0.95782 1.00038 1.00117 1.01143 1.02870 1.03056 1.04345 1.04346 1.04544 1.04660 1.05876 1.07040 1.07247 1.08166 1.08679 1.09783 1.09794 1.11383 1.11485 1.12727 1.15278 1.18208 1.18605 1.22817 1.22966 1.26397 1.28405 1.34404 1.35358 1.40204 1.46717 1.48401 1.51397 1.64363 1.64382 1.66430 1.66837 1.69958 1.71175 1.71459 1.72206 22.32234 22.36385 22.41725 22.43275 22.49339 22.49626 22.50503 22.50530 22.54290 22.54687 22.61205 22.61679 22.66461 22.66919 22.67732 22.67813 31.50386 31.54971 41.48487 41.48794 41.50201 41.50295 41.53504 41.53796 41.53943 41.54115 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 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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 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13243 0.85923 0.95700 0.89247 1.21232 0.97724 1.21908 0.40264 0.15094 0.42313 1.13243 0.85923 0.95700 0.89246 1.21230 0.97717 1.21917 0.40258 0.15084 0.42328 1.13242 0.85927 0.95372 0.89067 1.02960 1.24434 1.13748 0.22431 0.45760 0.33402 1.13242 0.85927 0.95372 0.89067 1.02941 1.24427 1.13773 0.22408 0.45752 0.33432 1.13254 0.85914 0.97487 0.87038 1.03830 1.30251 1.03217 0.24823 0.44380 0.33638 1.13254 0.85914 0.97487 0.87038 1.03830 1.30260 1.03208 0.24807 0.44384 0.33649 1.13254 0.85916 0.97684 0.85761 1.23395 1.03020 1.11189 0.36807 0.38331 0.28653 1.13254 0.85916 0.97684 0.85761 1.23418 1.03026 1.11160 0.36830 0.38332 0.28629 1.15980 0.83019 0.89141 0.77913 0.97932 1.12657 0.80613 -0.06419 0.18095 0.26242 1.15980 0.83019 0.89141 0.77913 0.97932 1.12658 0.80612 -0.06412 0.18091 0.26238 1.17422 0.81413 0.72328 0.69126 0.84829 0.96076 0.88329 0.07179 0.20872 0.11290 1.17422 0.81413 0.72328 0.69126 0.84826 0.96074 0.88334 0.07173 0.20871 0.11299 1.17445 0.81387 0.77109 0.39728 0.93335 0.86810 0.74136 -0.15532 0.09683 0.21013 1.17445 0.81387 0.77109 0.39727 0.93332 0.86806 0.74143 -0.15528 0.09679 0.21014 1.17435 0.81385 0.76371 0.45470 0.87537 0.91465 0.79364 0.00174 0.09291 0.22208 1.17435 0.81385 0.76371 0.45470 0.87536 0.91462 0.79368 0.00170 0.09291 0.22212 1.17423 0.81414 0.72735 0.65699 0.84479 0.95151 0.89376 0.09516 0.22929 0.12916 1.17423 0.81414 0.72735 0.65699 0.84474 0.95150 0.89383 0.09507 0.22925 0.12929 1.17458 0.81372 0.79873 0.30532 0.83212 0.86084 0.76198 0.09163 0.08807 0.13849 1.17458 0.81372 0.79873 0.30532 0.83222 0.86081 0.76191 0.09150 0.08800 0.13868 1.17469 0.81398 0.80900 0.24531 0.90811 0.71690 0.79629 0.05358 0.17732 0.05289 1.17469 0.81398 0.80900 0.24531 0.90804 0.71690 0.79636 0.05356 0.17729 0.05295 1.17437 0.81432 0.75305 0.67412 0.93117 0.71812 0.98022 0.16692 0.08578 0.19894 1.17437 0.81432 0.75305 0.67412 0.93113 0.71820 0.98018 0.16690 0.08583 0.19890 1.17437 0.81434 0.75158 0.67238 0.68053 0.96727 0.98131 0.06309 0.19804 0.20328 1.17437 0.81434 0.75158 0.67238 0.68049 0.96728 0.98134 0.06310 0.19805 0.20326 0.50919 0.24928 0.50728 0.24223 0.50918 0.24929 0.50728 0.24222 0.50245 0.20526 0.50570 0.22798 0.50244 0.20526 0.50570 0.22799 0.50910 0.24573 0.51237 0.24559 0.50939 0.24471 0.50910 0.24573 0.51237 0.24559 0.50939 0.24471 0.51004 0.24896 0.51309 0.25347 0.51001 0.24825 0.51001 0.24826 0.51004 0.24896 0.51309 0.25347 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 44 45 46 O O O O O O O O N N 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 H H H H H H -0.226483 -0.226477 -0.263428 -0.263427 -0.238303 -0.238304 -0.240097 -0.240099 0.048280 0.048283 -0.488655 -0.488667 0.148863 0.148857 -0.107003 -0.107010 -0.516387 -0.516388 0.134518 0.134526 0.251926 0.251926 -0.497003 -0.496998 -0.506172 -0.506172 0.241535 0.250488 0.241529 0.250491 0.292292 0.266317 0.292303 0.266316 0.245175 0.242042 0.245900 0.245174 0.242044 0.245901 0.241008 0.233446 0.241740 0.241738 0.241009 0.233446 0.00000 3.92445021e-04 -2.22901472e-04 -6.51796634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 -0.0006 -1.6567 1.6567 -143.9475 -120.6277 -152.9041 0.7877 0.0040 -0.0165 -4.7877 18.5321 -13.7443 0.7877 0.0040 -0.0165 0.1395 0.0476 17.9601 0.0066 -0.1142 -160.4361 -0.2667 0.0336 30.2913 51.1308 -10872.6523 -3129.8232 -921.4442 -354.7087 -2.0938 501.6676 0.5962 -3.0192 0.9735 -2666.2814 -2219.6339 -845.3766 -0.0213 -1.0882 69.6529 0 -1331.3683449 6.459E-9 3.915E-5 -3.5595602,13.7781413,-10.2185812,0.5856027,0.0029567,-0.0122849 C01 [X(C16H20N2O8)] 0.0003924 -0.0002229 -0.6517966 @ -0.000034595 -0.000021809 0.000003586 0.000024719 0.000025166 -0.000010380 -0.000066343 0.000023464 -0.000055436 0.000068078 -0.000016298 -0.000056916 0.000044205 0.000026055 0.000071190 -0.000058498 -0.000019782 0.000054887 0.000062769 0.000020875 -0.000117590 -0.000059873 -0.000010605 -0.000119203 0.000028246 0.000050912 -0.000005604 -0.000029344 -0.000051582 -0.000002667 0.000046520 -0.000014586 0.000008328 -0.000045485 0.000013497 0.000009163 -0.000022990 -0.000028410 0.000020090 0.000027761 0.000029460 0.000014800 -0.000020598 0.000032549 0.000008392 0.000009149 -0.000026264 -0.000012617 0.000007895 0.000040818 -0.000052244 -0.000005999 -0.000033250 -0.000053666 0.000014582 -0.000022613 -0.000102505 0.000017419 0.000010707 -0.000054107 -0.000028934 -0.000076154 0.000202465 0.000022014 0.000048179 0.000207590 0.000012776 0.000022257 0.000014720 -0.000013183 -0.000020915 0.000014295 0.000030227 0.000011141 -0.000010851 -0.000030217 -0.000010431 -0.000010906 -0.000020972 0.000009830 0.000005264 -0.000012131 0.000000264 0.000013351 0.000020532 -0.000010524 0.000004865 0.000012287 -0.000001133 0.000013050 -0.000008934 -0.000008728 -0.000003104 0.000004319 -0.000007430 0.000009358 0.000006854 0.000008817 -0.000002250 -0.000002388 0.000007123 0.000009406 0.000005691 -0.000007578 -0.000009705 -0.000004608 -0.000003258 -0.000000846 -0.000001326 -0.000000958 0.000006348 -0.000005530 0.000006313 -0.000009765 0.000004428 0.000003363 -0.000001189 0.000001379 0.000001518 0.000006915 -0.000005472 -0.000010139 -0.000004872 -0.000004539 -0.000001875 0.000003279 -0.000000304 0.000004065 -0.000001705 0.000000798 -0.000004210 -0.000001956 0.000005137 0.000010070 -0.000004540 0.000004474 0.000002091 0.000003279 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,17,18,13,14,21,22,15,16,19,20,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1,21.1,22.1/rA:46OOOOO1O1O1O1N2N2CCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s10s13;s9s14;s11;s12;s1s5s15;s2s6s16;s3s7s17;s4s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s17;s17;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000236706 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H20N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1797999999998 0 1 AuxInfo=1/0/N:25,26,23,24,11,12,17,18,13,14,21,22,15,16,19,20,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1,21.1,22.1/rA:46OOOOO1O1O1O1N2N2CCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s10s13;s9s14;s11;s12;s1s5s15;s2s6s16;s3s7s17;s4s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s17;s17;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16017.inp" -scrdir="/scratch/" chk=000236706-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 000236706 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 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 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 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| 0.000207 0.000047 0.062820 0.024627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.384675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.4471983206 300 704 300 97 97 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 46 46 46 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 0 0 0 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,17,18,13,14,21,22,15,16,19,20,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1,21.1,22.1/rA:46OOOOO1O1O1O1N2N2CCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s10s13;s9s14;s11;s12;s1s5s15;s2s6s16;s3s7s17;s4s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s17;s17;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.241779 0.000000 7.152118 7.385608 0.000000 7.385684 7.151710 11.451279 0.000000 2.327417 7.055918 4.965637 8.404520 0.000000 7.055771 2.327419 8.404324 4.965174 7.192281 0.000000 6.492124 7.113814 2.329455 11.707031 4.665110 8.489933 0.000000 7.113848 6.491673 11.706978 2.329456 8.490046 4.664721 11.515754 0.000000 4.782301 2.752841 5.456378 7.070327 4.318405 3.562837 5.073861 6.671713 0.000000 2.752731 4.782278 7.070419 5.456526 3.562825 4.318358 6.671805 5.073954 2.809816 0.000000 4.305539 4.954725 3.763986 8.954403 3.017342 5.983113 2.869093 8.655037 2.442345 3.852715 0.000000 4.954611 4.305364 8.954367 3.763979 5.983116 3.017223 8.655035 2.869072 3.852697 2.442361 5.795291 0.000000 3.670001 4.106574 4.918532 7.473280 3.015781 4.724216 4.368370 7.149014 1.366006 2.443168 1.512009 4.293553 0.000000 4.106472 3.669939 7.473258 4.918541 4.724217 3.015739 7.149015 4.368353 2.443164 1.366002 4.293553 1.512005 2.787363 0.000000 2.398218 4.952604 5.848150 6.701061 2.442569 4.997495 5.361854 6.424778 2.407835 1.363555 2.616952 3.708957 1.433567 2.355579 0.000000 4.952559 2.398219 6.700931 5.848034 4.997523 2.442570 6.424696 5.361736 1.363550 2.407833 3.708942 2.616928 2.355579 1.433566 2.722160 0.000000 5.114584 5.553226 2.394387 9.386096 3.240833 6.440594 2.479988 9.437834 3.220673 4.722592 1.547537 6.638361 2.528114 5.138208 3.506806 4.463135 0.000000 5.553206 5.114296 9.386067 2.394387 6.440695 3.240488 9.437850 2.479983 4.722520 3.220779 6.638371 1.547538 5.138213 2.528121 4.463213 3.506714 7.201289 0.000000 1.382386 6.429074 5.829369 7.487838 1.258126 6.431589 5.330052 7.370680 3.785884 2.449857 3.091454 4.885402 2.556161 3.711650 1.503740 4.217939 3.756836 5.465882 0.000000 6.429013 1.382386 7.487564 5.829059 6.431596 1.258127 7.370517 5.329817 2.449849 3.785877 4.885376 3.091422 3.711643 2.556163 4.217930 1.503741 5.465717 3.756613 5.705021 0.000000 6.187991 6.638002 1.398092 10.904216 4.175205 7.790894 1.252410 10.918890 4.531323 6.142906 2.533824 8.094329 3.872552 6.585195 4.864431 5.846074 1.518263 8.711735 4.899013 6.762456 0.000000 6.638094 6.187542 10.904187 1.398091 7.791071 4.174725 10.918919 1.252411 6.142809 4.531472 8.094354 2.533818 6.585212 3.872555 5.846200 4.864301 8.711743 1.518261 6.762701 4.898706 10.219611 0.000000 1.485783 8.683683 7.624161 8.416780 2.731136 8.485937 6.996164 8.290878 6.140117 4.200922 5.278874 6.344570 4.929866 5.563838 3.765710 6.400467 5.895542 6.803497 2.424811 7.879872 6.758661 7.799926 0.000000 8.683660 1.485784 8.416733 7.623597 8.486107 2.731139 8.290867 6.995548 4.201035 6.140081 6.344711 5.278650 5.563950 4.929790 6.400513 3.765713 6.803550 5.895173 7.879942 2.424809 7.799854 6.758055 10.131827 0.000000 8.350089 8.611945 1.483393 12.934543 6.145798 9.787476 2.734037 13.161179 6.803378 8.467092 4.971035 10.384557 6.260462 8.891584 7.203747 8.088714 3.769441 10.859053 7.083393 8.837526 2.438287 12.377244 8.687089 9.576333 0.000000 8.612038 8.349637 12.934542 1.483393 9.787682 6.145338 13.161236 2.734047 8.466998 6.803524 10.384595 4.971029 8.891609 6.260469 8.088848 7.203630 10.859083 3.769443 8.837806 7.083084 12.377274 2.438290 9.576401 8.686447 14.417792 0.000000 3.842485 5.898199 4.078308 9.439944 2.580939 6.858542 2.804353 9.075722 3.337663 4.102771 1.101506 6.260296 2.170809 4.806526 2.786423 4.482383 2.171456 7.150050 2.771371 5.775201 2.777452 8.561843 4.617357 7.321576 5.128396 10.845036 0.000000 5.177265 4.603121 4.022452 9.487726 4.087374 6.032195 2.787183 9.008757 2.553356 4.491961 1.103688 6.145720 2.127889 4.688628 3.409515 3.871859 2.174205 7.123108 4.067579 4.836829 2.745001 8.543418 6.197577 5.923912 5.070165 10.892516 1.785389 0.000000 5.898058 3.842274 9.439849 4.078273 6.858528 2.580937 9.075640 2.804241 4.102749 3.337649 6.260259 1.101508 4.806505 2.170805 4.482368 2.786413 7.149998 2.171454 5.775183 2.771415 8.561743 2.777367 7.321414 4.617098 10.844927 5.128350 6.808081 6.433420 0.000000 4.602982 5.177146 9.487754 4.022466 6.032162 4.087286 9.008835 2.787239 4.491989 2.553348 6.145762 1.103688 4.688660 2.127888 3.871876 3.409531 7.123145 2.174214 4.836821 4.067612 8.543468 2.745068 5.923734 6.197396 10.892551 5.070185 6.433506 6.531340 1.785381 0.000000 4.649736 6.189039 2.659825 9.098107 2.545308 6.720293 3.151836 9.345655 3.701374 4.574285 2.188264 6.641293 2.814210 5.188394 3.366255 4.765743 1.105356 7.034658 3.289286 5.873067 2.142448 8.536625 5.275728 7.461010 4.051756 10.572391 2.505024 3.091535 7.295160 7.075707 0.000000 5.778088 4.938406 2.600366 9.077984 4.043657 5.816997 3.196404 9.224606 2.975645 4.881433 2.198724 6.481985 2.752535 5.029956 3.861767 4.149138 1.105597 6.942952 4.409973 4.904715 2.145132 8.455284 6.684539 6.063638 4.018327 10.552560 3.096354 2.553403 6.899376 7.119763 1.780109 0.000000 6.188936 4.649366 9.097889 2.659873 6.720302 2.544883 9.345482 3.151867 4.574083 3.701395 6.641159 2.188267 5.188269 2.814151 4.765711 3.366059 7.034492 1.105360 5.873137 3.288936 8.536425 2.142445 7.460883 5.275306 10.572163 4.051818 7.295062 7.075540 2.505077 3.091547 6.916612 6.614791 0.000000 4.938454 5.777934 9.078142 2.600335 5.817203 4.043380 9.224804 3.196376 4.881469 2.975841 6.482128 2.198723 5.030074 2.752608 4.149323 3.861768 6.943111 1.105597 4.905003 4.409824 8.455466 2.145141 6.063634 6.684303 10.552726 4.018287 6.899545 7.119863 3.096354 2.553361 6.615107 6.777549 1.780113 0.000000 2.134763 8.981077 7.239115 9.401120 2.688936 9.046351 6.420954 9.197437 6.352559 4.815906 5.086148 7.082044 5.050621 6.155525 4.118429 6.816054 5.695650 7.661173 2.712348 8.318352 6.337554 8.728701 1.102912 10.456048 8.167739 10.594777 4.251046 5.954215 8.000579 6.700800 5.134496 6.608349 8.262570 6.978039 0.000000 2.056336 9.235093 8.695427 8.439054 3.794031 8.932851 7.966197 8.178131 6.829830 4.631135 6.164054 6.515579 5.700421 5.951956 4.453871 6.939731 6.901925 6.987513 3.298680 8.388920 7.785899 7.807576 1.098120 10.665678 9.753524 9.479504 5.499583 7.017416 7.480018 5.924380 6.328641 7.666594 7.768054 6.265341 1.818302 0.000000 2.132250 9.031232 7.544186 8.322212 2.742557 8.666028 7.244298 8.501188 6.461887 4.526541 5.625488 6.645408 5.270917 5.876584 4.107101 6.706398 5.974643 6.868794 2.725695 8.149808 6.855553 7.875831 1.102752 10.448028 8.621553 9.493140 5.059936 6.636424 7.681693 6.321711 5.188009 6.708416 7.457200 6.006077 1.798945 1.817414 0.000000 8.980980 2.134762 9.401068 7.238538 9.046464 2.689056 9.197400 6.420286 4.816012 6.352494 7.082146 5.085913 6.155609 5.050538 6.816066 4.118450 7.661210 5.695282 8.318370 2.712461 8.728617 6.336919 10.455962 1.102912 10.594702 8.167073 8.000700 6.700925 4.250777 5.954001 8.262694 6.978027 5.134135 6.608094 10.853426 10.892377 10.804674 0.000000 9.235120 2.056336 8.438971 8.694887 8.933039 3.794037 8.178098 7.965615 4.631244 6.829807 6.515727 6.163857 5.952075 5.700358 6.939788 4.453872 6.987551 6.901583 8.388995 3.298681 7.807472 7.785329 10.665740 1.098120 9.479396 9.752902 7.480202 5.924571 5.499343 7.017276 7.768153 6.265335 6.328230 7.666388 10.892533 11.224868 11.036377 1.818298 0.000000 9.031218 2.132251 8.322231 7.543517 8.666250 2.742436 8.501243 7.243602 4.526656 6.461858 6.645593 5.625227 5.876720 5.270828 6.706465 4.107086 6.868904 5.974207 8.149927 2.725573 7.875824 6.854856 10.448037 1.102751 9.493144 8.620797 7.681885 6.321949 5.059655 6.636197 7.457372 6.006145 5.187510 6.708122 10.804771 11.036321 10.654463 1.798944 1.817419 0.000000 8.872984 8.469836 2.133497 13.356037 6.779336 9.870614 2.716427 13.444655 6.901185 8.826108 5.150454 10.634466 6.492467 9.140745 7.578425 8.219407 4.130657 11.211110 7.605861 8.865407 2.732049 12.723576 9.310201 9.356239 1.103064 14.833865 5.369873 5.008937 10.996888 11.163462 4.658272 4.288398 10.900182 11.003635 8.768643 10.349192 9.347474 10.396144 9.135875 9.322320 0.000000 9.040133 9.165530 2.058887 13.268918 6.772169 10.213682 3.799232 13.663800 7.453465 9.094026 5.800016 10.952669 6.975413 9.488505 7.878662 8.679342 4.451586 11.297630 7.753342 9.351070 3.316939 12.811192 9.343773 10.047484 1.098896 14.749160 6.029111 5.962316 11.426718 11.515701 4.593012 4.532938 10.939597 10.960266 8.879384 10.429628 9.166560 11.084888 9.983128 9.850389 1.816879 0.000000 8.198373 9.268816 2.132973 13.346251 6.003819 10.421886 2.722739 13.528197 7.255958 8.667190 5.173056 10.738057 6.534035 9.235570 7.348392 8.554724 4.121309 11.256061 7.023292 9.439093 2.731395 12.767222 8.368899 10.326517 1.103021 14.825645 5.092792 5.347720 11.260349 11.148568 4.273710 4.618978 11.065981 10.885639 7.741271 9.419272 8.318734 11.311065 10.243501 10.312619 1.797151 1.816687 0.000000 9.268911 8.197879 13.346162 2.132970 10.422073 6.003373 13.528177 2.722794 8.667083 7.256109 10.738063 5.173092 9.235579 6.534059 8.554850 7.348275 11.256035 4.121335 9.439351 7.022988 12.767168 2.731395 10.326590 8.368192 14.825545 1.103020 11.260434 11.148498 5.092790 5.347807 11.066156 10.885415 4.273786 4.618961 11.311148 10.243616 10.312619 7.740547 9.418577 8.317896 15.172404 15.170583 15.284010 0.000000 8.469954 8.872523 13.356111 2.133502 9.870839 6.778869 13.444780 2.716398 8.826028 6.901324 10.634536 5.150407 9.140788 6.492456 8.219554 7.578304 11.211189 4.130639 8.865700 7.605561 12.723676 2.732059 9.356338 9.309544 14.833949 1.103064 10.997038 11.163446 5.369759 5.008916 10.900464 11.003512 4.658310 4.288348 10.396255 9.136014 9.322349 8.767935 10.348561 9.346716 15.263062 15.216931 15.172593 1.797149 0.000000 9.165607 9.039714 13.268933 2.058887 10.213892 6.771724 13.663869 3.799241 9.093934 7.453607 10.952710 5.800008 9.488529 6.975422 8.679474 7.878550 11.297669 4.451587 9.351360 7.753032 12.811237 3.316941 10.047529 9.343176 14.749177 1.098896 11.426819 11.515677 6.029086 5.962314 10.939828 10.960115 4.593084 4.532885 11.084935 9.983215 9.850364 8.878778 10.429042 9.165846 15.216864 15.007890 15.170703 1.816688 1.816879 0.000000 C16H20N2O8 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 0 0 0 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,17,18,13,14,21,22,15,16,19,20,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1,21.1,22.1/rA:46OOOOO1O1O1O1N2N2CCC3C3C3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9s11;s10s12;s10s13;s9s14;s11;s12;s1s5s15;s2s6s16;s3s7s17;s4s8s18;s1;s2;s3;s4;s11;s11;s12;s12;s17;s17;s18;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2533836 0.0913055 0.0731663 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= 19306 NPrTT= 99396 LenC2= 14901 LenP2D= 44692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 274 274 274 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1330.83519951298 -1330.75054738127 0.084652131717 -1329.33590616342 1.414641217849 -1330.89827696865 -1.562370805233 -1331.23230114781 -0.334024179158 -1330.96445487413 0.267846273681 -1331.29270879109 -0.328253916963 -1331.35755354689 -0.064844755799 -1331.36696769070 -0.009414143811 -1331.36844753023 -0.001479839532 -1331.36847403062 -0.000026500383 -1331.36848418883 -0.000010158213 -1331.36835827779 0.000125911045 -1331.36835249306 0.000005784726 -1331.36836180169 -0.000009308626 -1331.36836295928 -0.000001157594 -1331.36836332944 -0.000000370155 -1331.36836337796 -0.000000048523 -1331.36836338190 -0.000000003938 -1331.36836338197 -0.000000000071 -1331.36836338199 -0.000000000018 -1331.36836338 21 1.325471838676e+03 -7.687694859284e+03 2.745407458905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 630000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.22D+02 1.06D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.50D+02 5.26D+00. 138 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.12D+00 8.79D-02. 138 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 6.68D-04 2.48D-03. 94 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.16D-07 2.09D-05. 15 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.44D-11 2.75D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.35D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 664 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.785 -7.039 239.000 0.000 0.002 155.719 457.784 -12.324 403.239 -0.001 0.004 309.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5773.100S 2017-12-15T22:31:38.000+01:00 -18.82318 -18.82318 -18.80511 -18.80511 -18.77840 -18.77840 -18.75969 -18.75968 -14.03605 -14.03604 -10.04800 -10.04799 -10.02712 -10.02712 -9.98274 -9.98274 -9.97906 -9.97906 -9.96031 -9.96031 -9.94887 -9.94887 -9.91470 -9.91470 -9.91127 -9.91127 -1.02704 -1.02679 -1.00600 -1.00600 -0.94706 -0.94701 -0.93010 -0.92845 -0.92841 -0.86052 -0.77250 -0.73427 -0.71254 -0.69633 -0.67376 -0.67217 -0.65347 -0.63701 -0.62502 -0.58978 -0.56599 -0.54401 -0.52316 -0.51444 -0.50057 -0.49971 -0.48391 -0.47686 -0.45350 -0.44982 -0.44077 -0.43609 -0.43503 -0.43399 -0.42312 -0.42002 -0.41254 -0.41083 -0.40338 -0.39971 -0.39854 -0.39778 -0.39226 -0.38629 -0.37820 -0.37229 -0.36536 -0.36197 -0.35088 -0.34884 -0.34408 -0.34390 -0.33310 -0.31831 -0.31670 -0.31148 -0.30712 -0.30351 -0.30249 -0.30226 -0.27304 -0.27202 -0.26826 -0.25594 -0.25564 -0.25334 -0.25154 -0.24261 -0.22736 -0.22640 -0.21482 -0.12742 -0.09381 -0.06664 -0.04301 -0.04267 -0.01990 0.03179 0.03210 0.04217 0.04591 0.06000 0.07969 0.08160 0.09209 0.09293 0.10345 0.11202 0.11822 0.12069 0.13205 0.13631 0.14336 0.14743 0.14896 0.15385 0.15505 0.15931 0.16222 0.16322 0.16369 0.16943 0.16993 0.17308 0.17749 0.17969 0.18754 0.18923 0.19438 0.19600 0.21129 0.21295 0.22003 0.22051 0.22684 0.22882 0.22944 0.23479 0.23503 0.24098 0.24319 0.24614 0.25034 0.25910 0.25954 0.26537 0.26707 0.27451 0.27456 0.28559 0.28953 0.29250 0.29705 0.30115 0.30232 0.31494 0.32435 0.32509 0.33513 0.34077 0.34607 0.35642 0.36342 0.37272 0.37737 0.38169 0.38570 0.39802 0.40492 0.41265 0.41914 0.42487 0.43184 0.43716 0.44782 0.44835 0.45786 0.46114 0.46551 0.46967 0.47238 0.50502 0.50688 0.51410 0.51597 0.53140 0.54273 0.56197 0.57432 0.57578 0.58562 0.59080 0.59615 0.62333 0.64357 0.65372 0.66590 0.67726 0.68747 0.69336 0.71502 0.71654 0.72984 0.72987 0.74703 0.75389 0.75667 0.76673 0.79550 0.79573 0.81223 0.81353 0.82255 0.83254 0.83292 0.83941 0.84016 0.85288 0.85439 0.86999 0.88304 0.89206 0.90359 0.90824 0.91449 0.92470 0.95714 0.95781 1.00038 1.00116 1.01144 1.02870 1.03056 1.04345 1.04345 1.04544 1.04660 1.05875 1.07040 1.07246 1.08166 1.08678 1.09783 1.09793 1.11383 1.11485 1.12726 1.15276 1.18206 1.18605 1.22819 1.22966 1.26397 1.28405 1.34404 1.35359 1.40204 1.46717 1.48401 1.51395 1.64363 1.64382 1.66429 1.66836 1.69958 1.71175 1.71460 1.72207 22.32234 22.36385 22.41725 22.43274 22.49339 22.49626 22.50503 22.50530 22.54289 22.54687 22.61205 22.61679 22.66461 22.66919 22.67732 22.67813 31.50385 31.54970 41.48487 41.48794 41.50201 41.50295 41.53504 41.53796 41.53943 41.54115 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 44 45 46 O O O O O O O O N N 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 H H H H H H -0.226466 -0.226461 -0.263426 -0.263426 -0.238316 -0.238316 -0.240101 -0.240104 0.048274 0.048276 -0.488589 -0.488598 0.148896 0.148888 -0.107075 -0.107081 -0.516383 -0.516384 0.134517 0.134522 0.251931 0.251931 -0.497000 -0.496995 -0.506175 -0.506175 0.241518 0.250488 0.241512 0.250489 0.292288 0.266310 0.292299 0.266309 0.245178 0.242042 0.245896 0.245178 0.242043 0.245898 0.241007 0.233445 0.241744 0.241742 0.241008 0.233444 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 O O O O O O O O N N C C C C C C C C C C C C C C C C -0.226466 -0.226461 -0.263426 -0.263426 -0.238316 -0.238316 -0.240101 -0.240104 0.048274 0.048276 0.003417 0.003403 0.148896 0.148888 -0.107075 -0.107081 0.042216 0.042224 0.134517 0.134522 0.251931 0.251931 0.236115 0.236123 0.210021 0.210019 0.00000 5.78426241e-05 -1.25514949e-04 6.51863784e-01 2.88784980e+02 -7.03858237e+00 2.38999517e+02 4.87803372e-05 2.02372966e-03 1.55719460e+02 -1.2823 -0.0006 -0.0006 0.0004 1.6898 3.6799 9.6828 20.8972 23.2462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6722 20.8589 23.1962 23.2461 25.5820 37.5995 37.6959 52.4142 68.5739 88.1408 88.3561 91.3225 96.1014 103.4655 106.2747 106.4397 124.5272 125.7511 135.3565 158.0674 168.3829 174.9575 177.1036 200.1442 248.7426 254.7331 263.7043 280.2486 280.9112 289.2708 292.0162 336.6806 343.6826 397.9719 419.2413 460.5720 467.2598 514.3553 517.8453 554.9052 555.8953 566.3324 634.1326 645.2969 652.7862 689.7525 693.8565 742.0605 751.6055 768.4245 772.3138 789.5887 805.0559 820.9721 852.9699 882.3577 883.4065 907.9538 950.7184 951.0586 998.1775 1022.7316 1032.5573 1054.1464 1056.7298 1075.1960 1111.6099 1111.6561 1113.4516 1113.4867 1132.1699 1138.6821 1141.2336 1148.8953 1148.9033 1149.2222 1150.3807 1170.9400 1195.3902 1215.8421 1246.0139 1268.6459 1280.4719 1285.8610 1294.0084 1295.7291 1351.2574 1354.2743 1369.9670 1389.2833 1420.8130 1422.8276 1422.8717 1423.8894 1440.1287 1440.3794 1452.8412 1452.9996 1453.3184 1453.3248 1454.8913 1458.2632 1459.2564 1459.3520 1464.3171 1464.3463 1475.4744 1510.9568 1601.2939 1602.2050 1644.6033 1644.9537 3003.6442 3003.7013 3007.1470 3007.2403 3009.4414 3009.5216 3032.9012 3033.0123 3065.7812 3065.8054 3105.1093 3105.1538 3105.5523 3105.6699 3110.0993 3110.1099 3148.8257 3148.8355 3157.7809 3157.7941 5.5959 5.4553 6.5858 6.9800 4.9173 5.1169 5.7483 4.8247 4.3632 1.7820 2.6647 2.7051 1.1480 1.7905 1.0923 1.1081 4.3538 3.6465 4.5467 5.0905 3.7272 2.9757 3.5955 5.2636 5.6619 4.9959 7.7552 4.2902 2.8270 3.9625 4.4394 6.2789 5.8218 5.5748 5.4954 4.9961 6.9362 8.7887 5.3215 2.8781 2.6622 4.9363 5.6750 10.4498 5.4908 8.2809 5.9245 5.6451 6.2276 1.5688 5.0940 1.7798 4.7374 7.7755 6.2197 6.0104 7.7496 7.2622 6.2179 6.1758 2.3112 5.3333 2.3238 4.7602 4.5853 5.8876 1.2655 1.2650 1.2666 1.2651 1.9261 3.2458 2.7780 1.4376 1.4370 1.4594 1.5530 1.2919 4.5056 2.7506 3.2710 1.5842 1.4750 1.4732 1.4143 2.6892 1.5838 1.5965 3.8077 6.2188 1.2098 1.1898 1.1897 1.2854 1.1053 1.1006 1.0632 1.0499 1.0503 1.0502 1.1757 1.1495 1.0536 1.0552 1.0519 1.0516 4.5459 11.2991 9.4909 9.5136 8.8320 8.8753 1.0302 1.0302 1.0296 1.0297 1.0590 1.0590 1.0605 1.0605 1.0992 1.0992 1.1040 1.1043 1.1035 1.1033 1.1047 1.1047 1.1047 1.1047 1.1049 1.1049 0.0003 0.0014 0.0021 0.0022 0.0019 0.0043 0.0048 0.0078 0.0121 0.0082 0.0123 0.0133 0.0062 0.0113 0.0073 0.0074 0.0398 0.0340 0.0491 0.0749 0.0623 0.0537 0.0664 0.1242 0.2064 0.1910 0.3177 0.1985 0.1314 0.1954 0.2230 0.4193 0.4052 0.5202 0.5691 0.6244 0.8923 1.3699 0.8408 0.5221 0.4847 0.9328 1.3445 2.5638 1.3786 2.3212 1.6805 1.8315 2.0728 0.5458 1.7902 0.6538 1.8090 3.0877 2.6662 2.7570 3.5633 3.5273 3.3113 3.2912 1.3568 3.2868 1.4597 3.1166 3.0168 4.0102 0.9214 0.9211 0.9252 0.9242 1.4546 2.4796 2.1317 1.1180 1.1176 1.1356 1.2109 1.0436 3.7933 2.3957 2.9921 1.5022 1.4249 1.4351 1.3953 2.6602 1.7039 1.7252 4.2104 7.0720 1.4389 1.4191 1.4191 1.5354 1.3507 1.3454 1.3223 1.3059 1.3070 1.3069 1.4662 1.4402 1.3218 1.3240 1.3290 1.3286 5.8309 15.1984 14.3383 14.3890 14.0745 14.1495 5.4763 5.4763 5.4857 5.4863 5.6506 5.6512 5.7476 5.7479 6.0871 6.0872 6.2714 6.2731 6.2702 6.2698 6.2955 6.2956 6.4537 6.4537 6.4911 6.4911 0.1321 0.0165 2.0858 0.6870 0.0824 1.8310 3.0068 0.0147 0.2666 2.5878 0.0221 0.5901 0.5266 0.4114 0.0103 0.5651 0.6151 1.6316 0.1320 0.7219 8.4944 0.3765 15.4102 10.7588 0.4034 0.4978 6.5187 23.3384 9.5523 0.6624 52.5127 32.3811 2.4225 0.6513 7.7103 3.3686 11.2739 2.0230 1.8718 0.5285 1.9678 0.7739 13.2421 0.5481 6.8282 0.4204 0.3576 2.3232 14.2200 18.1660 8.9878 2.2215 29.0603 2.7819 10.0709 16.1203 2.8939 1.4132 0.7366 23.1729 1.4641 0.0514 0.9324 113.9996 26.3922 386.7239 0.0297 0.0030 0.1711 0.0229 178.5187 210.8303 311.4487 6.7363 0.8367 1.0049 134.7333 7.1561 8.1874 182.9822 3.7655 0.7798 163.5684 38.5420 69.6910 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