Gaussian 09 GINC-KIMIK2029 CBGUSER 000291565 EM64L-G09RevD.01 11-Apr-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 380.31099999999975 0 1 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,13,14,9,10,7,8,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:42SSO1O1O1O1O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s7s9;s8s10s13;s9;s10;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30317.inp" -scrdir="/scratch/" chk=000291565.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 000291565 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 32 32 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 31.9720718 31.9720718 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 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 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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 11 11 12 12 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 4 9 11 5 6 10 12 13 14 13 15 14 16 17 19 18 20 14 27 28 29 30 31 32 21 33 22 34 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.4344 1.45 1.7732 1.7154 1.4344 1.45 1.7732 1.7154 1.2162 1.2162 1.3903 1.4842 1.3903 1.4842 1.3994 1.4025 1.3994 1.4025 1.5502 1.1026 1.1064 1.1107 1.1107 1.1026 1.1064 1.3995 1.1 1.3995 1.1 1.3948 1.0966 1.3948 1.0966 1.397 1.0899 1.397 1.0899 1.4019 1.089 1.4019 1.089 1.0914 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 5 5 5 6 6 10 1 1 13 2 2 14 1 1 17 2 2 18 7 7 9 8 8 10 9 9 9 27 27 28 10 10 10 30 30 31 11 11 21 12 12 22 11 11 23 12 12 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 26 26 26 4 9 11 9 11 11 6 10 12 10 12 12 13 15 15 14 16 16 17 19 19 18 20 20 9 14 14 10 13 13 27 28 29 28 29 29 30 31 32 31 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 119.7522 107.432 111.8724 102.4247 109.4441 104.3536 119.7527 107.4318 111.8721 102.4255 109.4448 104.3518 121.8296 117.7299 119.7423 121.8284 117.7305 119.743 120.565 119.3551 120.0519 120.5644 119.3555 120.0521 121.0726 121.7722 117.1413 121.0722 121.7725 117.1414 111.0885 111.3136 110.4889 108.7658 107.327 107.7085 110.4891 111.0884 111.3138 107.3269 107.7083 108.7659 119.9014 120.2704 119.8238 119.9013 120.2703 119.824 120.0294 120.0253 119.9428 120.0292 120.0254 119.9428 119.9379 119.7444 120.3177 119.9379 119.7444 120.3177 119.8414 120.128 120.0297 119.8414 120.128 120.0297 120.2366 119.9823 119.7809 120.2367 119.9823 119.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 4 4 11 11 3 3 4 4 9 9 5 5 6 6 12 12 5 5 6 6 10 10 1 1 15 15 1 1 1 13 13 13 2 2 16 16 2 2 2 14 14 14 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 7 7 9 9 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 13 15 13 15 13 15 17 19 17 19 17 19 14 16 14 16 14 16 18 20 18 20 18 20 7 14 7 14 27 28 29 27 28 29 8 13 8 13 30 31 32 30 31 32 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 8 10 8 10 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 42 61.2241 -109.1703 -171.7776 17.828 -57.6839 131.9218 -31.673 146.4044 -166.8105 11.2669 84.172 -97.7506 61.2274 -109.1677 -171.7734 17.8314 -57.6792 131.9256 -31.6766 146.4025 -166.8151 11.264 84.167 -97.754 7.7306 -173.6024 177.9363 -3.3966 -127.7444 110.8853 -8.7411 61.6531 -59.7172 -179.3436 7.7299 -173.6008 177.9365 -3.3943 -8.7377 -127.7408 110.8888 -179.3408 61.6561 -59.7143 178.4431 -2.3202 0.3791 179.6157 -178.5355 0.8886 -0.448 178.9761 178.4438 -2.3205 0.3781 179.6138 -178.536 0.8876 -0.4469 178.9767 -106.4437 74.897 74.8992 -103.7601 -0.1307 179.8333 -179.3709 0.5932 -0.1306 179.8331 -179.3697 0.594 0.2671 179.9267 -179.1575 0.5022 0.2666 179.9265 -179.1575 0.5024 -0.0496 -179.9451 179.9865 0.0911 -0.0492 -179.9453 179.9874 0.0913 -0.0188 179.8769 -179.6787 0.2169 -0.019 179.8773 -179.6793 0.217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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 42 42 42 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= 97612 LenC2= 15906 LenP2D= 47989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00453 0.00525 0.00584 0.00874 0.00918 0.00928 0.01379 0.01463 0.01652 0.01867 0.01880 0.02065 0.02074 0.02087 0.02089 0.02095 0.02097 0.02099 0.02105 0.02106 0.02110 0.02112 0.02115 0.02115 0.02125 0.02127 0.02141 0.02246 0.03225 0.04106 0.07037 0.07159 0.07406 0.07656 0.07758 0.09602 0.09848 0.11106 0.11134 0.13357 0.13525 0.14589 0.15668 0.15962 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16010 0.16011 0.16024 0.16089 0.16611 0.19181 0.19446 0.21843 0.21950 0.22000 0.22002 0.22020 0.23511 0.24421 0.24600 0.24769 0.24920 0.24966 0.24996 0.25017 0.25153 0.25358 0.26626 0.28317 0.31487 0.31793 0.32531 0.32703 0.32865 0.33007 0.33378 0.33402 0.33753 0.34001 0.34063 0.34075 0.34098 0.34304 0.34528 0.34648 0.34651 0.34825 0.34839 0.34924 0.34935 0.38859 0.41379 0.41463 0.41861 0.41905 0.44870 0.45388 0.45411 0.45556 0.45772 0.45904 0.45908 0.46261 0.47338 0.49440 0.51178 0.89845 0.95919 0.97118 0.98226 1.03273 RFO step: Lambda=-7.87226603D-08. 1 2 0.00115934 0.00000063 0.00000034 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.05227 3.07786 3.75175 3.57326 3.05227 3.07786 3.75176 3.57326 2.39599 2.39599 2.58631 2.77162 2.58632 2.77162 2.65099 2.65339 2.65099 2.65339 2.95968 2.08780 2.08202 2.09237 2.09237 2.08780 2.08202 2.67236 2.06526 2.67236 2.06525 2.67305 2.06809 2.67305 2.06809 2.67484 2.06838 2.67484 2.06838 2.67399 2.06872 2.67399 2.06872 2.06983 2.06983 2.10099 1.93480 1.93385 1.75684 1.87927 1.83404 2.10098 1.93481 1.93385 1.75681 1.87927 1.83408 2.00230 2.00646 2.25514 2.00232 2.00644 2.25515 2.06239 2.03971 2.17956 2.06241 2.03970 2.17955 2.17491 2.10375 2.00433 2.17492 2.10373 2.00434 1.92842 1.93796 1.87128 1.91704 1.89019 1.91785 1.87128 1.92842 1.93795 1.89018 1.91787 1.91705 2.04007 2.10957 2.13351 2.04007 2.10958 2.13351 2.04311 2.10876 2.13103 2.04312 2.10875 2.13103 2.10050 2.08330 2.09938 2.10050 2.08330 2.09938 2.09682 2.08617 2.10016 2.09682 2.08616 2.10016 2.10623 2.08894 2.08799 2.10623 2.08894 2.08799 0.98804 -1.96351 -3.05258 0.27906 -1.10204 2.22960 -0.48614 2.59910 -2.81679 0.26845 1.60457 -1.59338 0.98736 -1.96423 -3.05329 0.27830 -1.10275 2.22884 -0.48607 2.59912 -2.81670 0.26849 1.60468 -1.59332 0.12359 -2.99673 3.04232 -0.07800 -2.24141 1.91016 -0.18504 1.12348 -1.00813 -3.10333 0.12371 -2.99709 3.04249 -0.07831 -0.18493 -2.24129 1.91028 -3.10328 1.12355 -1.00807 3.08606 -0.06358 0.00575 3.13930 -3.09359 0.02277 -0.01257 3.10380 3.08603 -0.06359 0.00577 3.13933 -3.09357 0.02281 -0.01259 3.10379 -2.17384 0.94788 0.94743 -2.21403 0.00537 -3.13972 -3.12805 0.01004 0.00538 -3.13972 -3.12807 0.01002 0.00826 3.13974 -3.10776 0.02372 0.00827 3.13975 -3.10776 0.02372 -0.00920 3.13982 3.13592 0.00176 -0.00921 3.13982 3.13591 0.00176 0.00210 3.13626 -3.12930 0.00487 0.00210 3.13626 -3.12930 0.00486 0.00008 0.00005 0.00002 -0.00003 0.00008 0.00005 0.00002 -0.00004 -0.00006 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00007 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00081 -0.00077 -0.00093 -0.00089 -0.00096 -0.00092 -0.00024 -0.00035 -0.00014 -0.00025 -0.00005 -0.00016 0.00108 0.00129 0.00105 0.00126 0.00102 0.00124 -0.00036 -0.00038 -0.00029 -0.00031 -0.00023 -0.00026 0.00065 -0.00060 0.00059 -0.00066 0.00053 0.00044 0.00047 0.00058 0.00049 0.00052 -0.00042 0.00103 -0.00068 0.00077 0.00063 0.00064 0.00057 0.00088 0.00090 0.00082 -0.00008 -0.00003 0.00004 0.00009 0.00004 0.00012 -0.00007 0.00001 -0.00002 0.00002 0.00001 0.00005 0.00000 0.00006 -0.00002 0.00004 0.00095 -0.00043 0.00215 0.00077 0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00006 -0.00004 -0.00009 -0.00001 -0.00006 0.00002 -0.00006 0.00001 -0.00005 0.00001 0.00005 -0.00003 0.00004 -0.00004 0.00004 -0.00002 0.00002 -0.00004 0.00022 0.00014 0.00030 -0.00032 0.00022 0.00014 0.00030 -0.00033 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00004 0.00008 0.00003 0.00008 0.00003 0.00028 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00005 -0.00001 -0.00010 -0.00001 0.00018 -0.00004 0.00007 -0.00004 -0.00004 0.00000 0.00006 0.00000 -0.00004 0.00002 -0.00005 0.00003 -0.00003 0.00003 0.00002 -0.00006 0.00000 0.00005 -0.00005 0.00010 -0.00010 0.00003 0.00009 -0.00005 -0.00007 0.00002 -0.00002 -0.00002 0.00009 -0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00008 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00004 -0.00008 0.00004 0.00003 -0.00008 0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00107 -0.00100 -0.00120 -0.00112 -0.00120 -0.00112 -0.00034 -0.00042 -0.00022 -0.00031 -0.00018 -0.00026 0.00087 0.00112 0.00084 0.00109 0.00085 0.00110 -0.00046 -0.00046 -0.00038 -0.00038 -0.00036 -0.00036 0.00068 -0.00062 0.00059 -0.00072 0.00070 0.00058 0.00063 0.00080 0.00068 0.00072 -0.00038 0.00101 -0.00067 0.00072 0.00079 0.00082 0.00071 0.00109 0.00112 0.00101 -0.00008 -0.00004 0.00001 0.00005 0.00005 0.00012 -0.00004 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00006 0.00001 0.00006 0.00017 -0.00114 0.00142 0.00010 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00003 -0.00002 0.00001 -0.00006 -0.00003 -0.00006 -0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00004 3.05249 3.07800 3.75205 3.57294 3.05249 3.07800 3.75205 3.57293 2.39596 2.39596 2.58631 2.77158 2.58630 2.77157 2.65107 2.65342 2.65107 2.65342 2.95996 2.08781 2.08201 2.09238 2.09238 2.08781 2.08201 2.67235 2.06524 2.67236 2.06525 2.67306 2.06809 2.67306 2.06809 2.67485 2.06838 2.67485 2.06838 2.67399 2.06872 2.67399 2.06872 2.06984 2.06984 2.10092 1.93485 1.93384 1.75674 1.87926 1.83422 2.10094 1.93487 1.93381 1.75677 1.87928 1.83414 2.00230 2.00642 2.25516 2.00227 2.00647 2.25511 2.06243 2.03973 2.17950 2.06240 2.03975 2.17950 2.17501 2.10365 2.00435 2.17501 2.10368 2.00428 1.92844 1.93795 1.87126 1.91713 1.89013 1.91784 1.87127 1.92843 1.93795 1.89016 1.91781 1.91713 2.04009 2.10954 2.13353 2.04009 2.10954 2.13353 2.04315 2.10868 2.13107 2.04315 2.10867 2.13108 2.10049 2.08333 2.09936 2.10049 2.08333 2.09936 2.09680 2.08619 2.10015 2.09681 2.08619 2.10015 2.10625 2.08894 2.08797 2.10625 2.08894 2.08798 0.98697 -1.96450 -3.05378 0.27793 -1.10323 2.22848 -0.48648 2.59867 -2.81701 0.26814 1.60439 -1.59364 0.98823 -1.96311 -3.05246 0.27939 -1.10190 2.22994 -0.48653 2.59866 -2.81708 0.26811 1.60432 -1.59368 0.12428 -2.99735 3.04291 -0.07872 -2.24071 1.91074 -0.18441 1.12428 -1.00746 -3.10261 0.12334 -2.99608 3.04183 -0.07759 -0.18414 -2.24046 1.91099 -3.10219 1.12467 -1.00706 3.08598 -0.06362 0.00577 3.13935 -3.09354 0.02289 -0.01260 3.10383 3.08601 -0.06359 0.00575 3.13934 -3.09355 0.02287 -0.01257 3.10385 -2.17367 0.94674 0.94885 -2.21393 0.00541 -3.13969 -3.12806 0.01003 0.00540 -3.13969 -3.12807 0.01003 0.00827 3.13977 -3.10781 0.02369 0.00825 3.13976 -3.10782 0.02368 -0.00926 3.13981 3.13588 0.00176 -0.00924 3.13982 3.13588 0.00176 0.00213 3.13625 -3.12929 0.00483 0.00212 3.13625 -3.12930 0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.004310 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.498929e-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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 11 11 12 12 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 4 9 11 5 6 10 12 13 14 13 15 14 16 17 19 18 20 14 27 28 29 30 31 32 21 33 22 34 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.6152 1.6287 1.9853 1.8909 1.6152 1.6287 1.9853 1.8909 1.2679 1.2679 1.3686 1.4667 1.3686 1.4667 1.4028 1.4041 1.4028 1.4041 1.5662 1.1048 1.1018 1.1072 1.1072 1.1048 1.1018 1.4142 1.0929 1.4142 1.0929 1.4145 1.0944 1.4145 1.0944 1.4155 1.0945 1.4155 1.0945 1.415 1.0947 1.415 1.0947 1.0953 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 3 3 4 4 9 5 5 5 6 6 10 1 1 13 2 2 14 1 1 17 2 2 18 7 7 9 8 8 10 9 9 9 27 27 28 10 10 10 30 30 31 11 11 21 12 12 22 11 11 23 12 12 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 26 26 26 4 9 11 9 11 11 6 10 12 10 12 12 13 15 15 14 16 16 17 19 19 18 20 20 9 14 14 10 13 13 27 28 29 28 29 29 30 31 32 31 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 120.378 110.8559 110.8013 100.6595 107.6744 105.0826 120.3771 110.8562 110.8014 100.6578 107.6745 105.0849 114.7231 114.9616 129.2102 114.7244 114.9606 129.2104 118.1665 116.8667 124.8796 118.1672 116.8662 124.8793 124.6131 120.5362 114.8395 124.6137 120.5351 114.8405 110.49 111.0371 107.2166 109.8382 108.3001 109.8849 107.2167 110.4903 111.0363 108.2993 109.8856 109.8387 116.8874 120.8696 122.2413 116.8875 120.8698 122.241 117.0617 120.8228 122.099 117.062 120.8225 122.0991 120.3498 119.3645 120.2855 120.3499 119.3643 120.2855 120.1388 119.5285 120.3301 120.1388 119.5284 120.3302 120.6781 119.6874 119.6331 120.6779 119.6876 119.6332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 4 4 11 11 3 3 4 4 9 9 5 5 6 6 12 12 5 5 6 6 10 10 1 1 15 15 1 1 1 13 13 13 2 2 16 16 2 2 2 14 14 14 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 7 7 9 9 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 13 15 13 15 13 15 17 19 17 19 17 19 14 16 14 16 14 16 18 20 18 20 18 20 7 14 7 14 27 28 29 27 28 29 8 13 8 13 30 31 32 30 31 32 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 8 10 8 10 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 56.6108 -112.5006 -174.8999 15.9888 -63.142 127.7466 -27.8539 148.9172 -161.3902 15.3808 91.9352 -91.2937 56.5718 -112.5423 -174.9407 15.9452 -63.1827 127.7033 -27.8498 148.9188 -161.3851 15.3835 91.9411 -91.2902 7.0814 -171.7001 174.3123 -4.4692 -128.4235 109.444 -10.6019 64.3707 -57.7618 -177.8077 7.0882 -171.7204 174.3221 -4.4866 -10.5955 -128.4163 109.4509 -177.8046 64.3746 -57.7582 176.8182 -3.6427 0.3297 179.8688 -177.2498 1.3046 -0.72 177.8344 176.8163 -3.6437 0.3305 179.8705 -177.2483 1.3067 -0.7211 177.8339 -124.5519 54.3097 54.2838 -126.8545 0.3079 -179.8926 -179.2243 0.5751 0.308 -179.8927 -179.2252 0.5741 0.4731 179.8937 -178.0614 1.3591 0.4737 179.8942 -178.0615 1.359 -0.5273 179.8984 179.6751 0.1008 -0.5278 179.8982 179.6747 0.1007 0.1201 179.6947 -179.2958 0.2788 0.1203 179.6946 -179.2956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.31099999999975 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,13,14,9,10,7,8,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:42SSO1O1O1O1O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s7s9;s8s10s13;s9;s10;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.771804 0.000000 1.434378 7.356474 0.000000 1.450050 7.435687 2.494876 0.000000 7.356472 1.434378 7.697851 8.200375 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2.985079 2.334975 3.508929 0.000000 1.890889 7.469862 2.890248 2.845751 8.190061 8.011517 3.213606 5.857253 3.077455 5.491164 0.000000 7.469965 1.890888 8.190329 8.011481 2.890251 2.845753 5.857666 3.214481 5.491262 3.077505 8.061761 0.000000 2.843856 4.301980 3.401869 4.030554 4.821285 5.261938 1.267901 2.465434 1.368618 2.475288 3.482688 4.973098 0.000000 4.301924 2.843881 4.821273 5.261970 3.401594 4.030575 2.465447 1.267902 2.475274 1.368619 4.972817 3.483185 1.566197 0.000000 2.924103 5.439018 3.961119 2.946247 6.109444 6.559350 3.719770 2.989727 1.466676 4.050354 4.202487 5.175589 2.561674 2.969089 0.000000 5.439323 2.924091 6.110205 6.559309 3.961456 2.946033 2.990033 3.719783 4.050470 1.466676 5.175663 4.202175 2.969129 2.561678 4.874548 0.000000 2.836846 7.557671 3.206783 4.106476 8.152232 7.984066 3.025183 6.235916 3.845422 5.593667 1.402845 8.454253 3.773782 5.241792 5.182950 5.049744 0.000000 7.557766 2.836855 8.152499 7.984031 3.206780 4.106469 6.236576 3.026201 5.593749 3.845547 8.454251 1.402843 5.242244 3.774366 5.049442 5.182824 8.935356 0.000000 2.818987 8.102426 4.085599 3.057575 9.021893 8.507945 4.368591 6.653114 3.821780 6.163964 1.404114 8.499235 4.425195 5.766220 4.624565 5.769589 2.488440 8.962699 0.000000 8.102641 2.818980 9.022245 8.508019 4.085603 3.057574 6.653367 4.369620 6.164219 3.821788 8.499346 1.404114 5.766471 4.425773 5.769917 4.623973 8.962802 2.488434 8.726603 0.000000 4.145125 8.290971 4.584847 5.218675 8.993069 8.464205 4.116125 7.361528 5.064079 6.366971 2.400446 9.264273 4.915049 6.263239 6.354440 5.536926 1.414154 9.899579 2.847439 9.631742 0.000000 8.291164 4.145130 8.993411 8.464277 4.584845 5.218659 7.362213 4.117382 6.367193 5.064209 9.264365 2.400446 6.263782 4.915774 5.536865 6.354195 9.899662 1.414153 9.631740 2.847432 10.871375 0.000000 4.135120 8.779117 5.233145 4.453406 9.774488 8.947942 5.170992 7.710649 5.044880 6.862665 2.404078 9.299188 5.423018 6.699453 5.911527 6.187535 2.851988 9.919044 1.414519 9.408610 2.459598 10.625943 0.000000 8.779411 4.135116 9.774901 8.948106 5.233150 4.453397 7.710990 5.172262 6.863029 5.044922 9.299378 2.404082 6.699823 5.423739 6.188024 5.910914 9.919217 2.851986 9.408700 1.414519 10.626018 2.459594 10.150619 0.000000 4.653530 8.862789 5.431286 5.356392 9.757774 8.924191 5.062855 8.020581 5.558362 6.950557 2.763943 9.652298 5.624803 6.913920 6.658868 6.077432 2.454826 10.349015 2.452161 9.834768 1.415463 11.201458 1.415015 10.728305 0.000000 8.863072 4.653534 9.758181 8.924354 5.431290 5.356380 8.021118 5.064219 6.950904 5.558458 9.652476 2.763948 6.914419 5.625587 6.077745 6.658413 10.349175 2.454828 9.834854 2.452160 11.201529 1.415463 10.728307 1.415014 11.371876 0.000000 3.724077 5.028711 4.921368 3.672843 5.939486 6.012638 4.143313 3.088477 2.122779 3.777306 4.642158 4.547786 2.938879 2.982907 1.104818 4.580196 5.630797 4.575844 4.842021 4.930614 6.651159 4.962672 6.003131 5.281892 6.806455 5.293304 0.000000 3.580414 5.313299 4.248683 3.665118 5.743300 6.630147 4.081201 2.535687 2.127238 4.203733 5.067334 4.959082 2.908115 2.970122 1.101756 5.271007 5.929802 4.558206 5.633547 5.743404 7.178911 5.027962 6.937477 6.106436 7.610352 5.780654 1.805731 0.000000 2.746747 6.533209 3.892634 2.180381 7.213015 7.607537 4.409310 4.065746 2.082893 5.099684 4.116646 6.194063 3.399712 4.042798 1.107236 5.800760 5.283224 6.021744 4.355060 6.692700 6.440672 6.358994 5.712700 6.984316 6.616969 6.824358 1.792989 1.808229 0.000000 6.533510 2.746711 7.213787 7.607447 3.893082 2.180089 4.066078 4.409323 5.099766 2.082894 6.194218 4.116097 4.042834 3.399715 5.800691 1.107236 6.022188 5.282875 6.692434 4.354117 6.359251 6.440135 6.983923 5.711703 6.824206 6.616159 5.379670 6.154422 6.748993 0.000000 5.029059 3.724021 5.940280 6.012511 4.921571 3.672823 3.088686 4.143306 3.777425 2.122782 4.548086 4.641667 2.982877 2.938910 4.580239 1.104818 4.576532 5.630400 4.930428 4.841278 4.963205 6.650602 5.281636 6.002288 5.293385 6.805705 4.194168 5.187132 5.379793 1.792980 0.000000 5.313711 3.580453 5.744305 6.630252 4.249204 3.664685 2.536084 4.081229 4.203943 2.127229 4.959001 5.067216 2.970240 2.908088 5.271102 1.101755 4.558285 5.929989 5.742851 5.633069 5.027607 7.178994 6.105573 6.937020 5.779863 7.610152 5.187171 5.637805 6.154597 1.808237 1.805736 0.000000 2.948769 7.313263 2.805748 4.446254 7.701657 7.846457 2.567675 5.912753 3.840367 5.413896 2.176155 8.343683 3.539004 4.984190 5.264276 4.977374 1.092887 8.749182 3.467213 9.004246 2.200738 9.798714 3.944451 10.020120 3.458551 10.380554 5.829132 5.838877 5.480688 5.971272 4.739270 4.322630 0.000000 7.313283 2.948790 7.701865 7.846355 2.805742 4.446254 5.913557 2.568359 5.413856 3.840534 8.343618 2.176155 4.984672 3.539454 4.976738 5.264383 8.749126 1.092885 9.004087 3.467209 9.798584 2.200733 10.019903 3.944449 10.380352 3.458549 4.738266 4.322062 5.970497 5.480636 5.828953 5.839360 8.439998 0.000000 2.916800 8.300664 4.359761 2.565449 9.269452 8.789245 4.910922 6.682808 3.815877 6.434683 2.178054 8.454511 4.695582 5.935200 4.276489 6.225996 3.467850 8.826027 1.094386 8.623019 3.941065 9.348052 2.200850 9.152055 3.456878 9.496443 4.444544 5.316426 3.805539 7.141932 5.355800 6.351962 4.351377 8.921785 0.000000 8.300875 2.916782 9.269793 8.789313 4.359765 2.565451 6.682866 4.911771 6.434930 3.815817 8.454621 2.178051 5.935313 4.696034 6.226426 4.275748 8.826130 3.467844 8.623014 1.094386 9.348049 3.941058 9.151954 2.200850 9.496347 3.456877 5.356215 6.352530 7.142354 3.804402 4.443749 5.315685 8.921946 4.351373 8.603220 0.000000 5.007532 8.622506 5.199352 6.200424 9.225503 8.704776 4.526302 7.900215 5.852632 6.775741 3.397976 9.771090 5.503680 6.776365 7.214606 5.833381 2.171605 10.451164 3.941964 10.177261 1.094541 11.506210 3.450761 11.256546 2.182702 11.872527 7.523515 7.970677 7.382235 6.569403 5.396956 5.166701 2.534106 10.304864 5.035534 9.839055 0.000000 8.622689 5.007538 9.225834 8.704849 5.199344 6.200406 7.901018 4.527503 6.775944 5.852786 9.771177 3.397975 6.776980 5.504399 5.833180 7.214452 10.451241 2.171603 10.177262 3.941958 11.506212 1.094541 11.256480 3.450758 11.872464 2.182702 5.396217 5.166947 6.568959 7.381800 7.523018 7.970910 10.304983 2.534096 9.839063 5.035528 12.161933 0.000000 4.992297 9.443504 6.187633 5.032640 10.542860 9.527807 6.152714 8.471914 5.824660 7.588122 3.402314 9.833806 6.294060 7.481597 6.515442 6.898824 3.946679 10.487362 2.173855 9.805433 3.451281 11.096373 1.094718 10.455475 2.182923 11.075694 6.489621 7.584026 6.232277 7.614988 5.912552 6.927922 5.039154 10.678169 2.535822 9.512172 4.354916 11.743971 0.000000 9.443851 4.992289 10.543309 9.528032 6.187638 5.032626 8.472156 6.154000 7.588553 5.824675 9.834053 3.402316 7.481933 6.294784 6.899514 6.514707 10.487584 3.946677 9.805587 2.173854 11.096498 3.451279 10.455535 1.094718 11.075746 2.182923 5.913070 6.928994 7.615620 6.231120 6.488671 7.583389 10.678430 5.039151 9.512342 2.535821 11.744082 4.354916 10.656830 0.000000 5.748657 9.581330 6.488570 6.409378 10.516620 9.487129 5.993781 8.969968 6.604267 7.729178 3.859251 10.419837 6.603013 7.821681 7.690675 6.722389 3.443723 11.200940 3.441506 10.519948 2.176909 12.059273 2.175919 11.431722 1.095309 12.161055 7.770652 8.656002 7.658482 7.352254 5.929699 6.413370 4.364438 11.273951 4.363086 10.091361 2.509929 12.775793 2.509411 11.713688 0.000000 9.581660 5.748660 10.517062 9.487352 6.488574 6.409363 8.970528 5.995202 7.729583 6.604368 10.420065 3.859256 7.822225 6.603840 6.722804 7.690191 11.201144 3.443725 10.520092 3.441506 12.059390 2.176910 11.431783 2.175919 12.161108 1.095309 5.929687 6.414338 7.352500 7.657621 7.769849 8.655782 11.274188 4.364435 10.091521 4.363086 12.775897 2.509932 11.713699 2.509413 12.950709 0.000000 0.3167987 0.0898617 0.0837575 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= 287 288 288 290 290 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 97612 LenC2= 15499 LenP2D= 46137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.10D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 291 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1973.04037084192 -1972.32470250776 0.715668334162 -1973.77688498739 -1.452182479629 -1973.86246958884 -0.085584601445 -1974.05796479716 -0.195495208322 -1974.14885410456 -0.090889307405 -1974.15758894825 -0.008734843686 -1974.15845513590 -0.000866187655 -1974.15851498182 -0.000059845914 -1974.15852485864 -0.000009876823 -1974.15863914308 -0.000114284436 -1974.15864270410 -0.000003561019 -1974.15864105712 0.000001646975 -1974.15864304596 -0.000001988838 -1974.15864313694 -0.000000090981 -1974.15864313779 -0.000000000847 -1974.15864313842 -0.000000000631 -1974.15864313851 -0.000000000095 -1974.15864313854 -0.000000000024 -1974.15864314 19 1.970135936115e+03 -1.025526894447e+04 3.504679265319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. -4.47568868e-04 -2.48034145e+00 1.05363634e-03 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 16 16 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 -0.045644612 -0.031906966 -0.101942467 0.045626681 -0.031843937 0.101969218 0.046003294 0.187193242 0.051677174 0.013688786 -0.132828385 0.119830431 -0.045903091 0.187172596 -0.051840867 -0.013761989 -0.132926058 -0.119715035 0.031843578 0.043597883 -0.045759092 -0.031815261 0.043654536 0.045723618 -0.064420559 -0.009630847 -0.001906820 0.064418543 -0.009662633 0.001915357 0.032914753 -0.018430635 -0.056257465 -0.032924941 -0.018364681 0.056277461 -0.021392776 -0.036156364 0.030185429 0.021380062 -0.036189534 -0.030159419 -0.001209782 -0.003917864 0.010249405 0.001207678 -0.003925797 -0.010245850 -0.003380947 0.021937218 0.001278431 0.003388436 0.021936191 -0.001296005 -0.006523552 -0.011906108 0.014896108 0.006513627 -0.011921444 -0.014885314 0.001425796 0.006319680 -0.003292795 -0.001421498 0.006322738 0.003286536 0.003602686 -0.005853265 -0.003527690 -0.003605664 -0.005849147 0.003532983 0.005552969 -0.005736937 -0.009149303 -0.005554942 -0.005725636 0.009153591 0.000041689 -0.000573110 -0.002249128 0.002338672 0.000242184 -0.002156607 0.000834167 0.003559802 -0.006078767 -0.000833052 0.003563993 0.006076469 -0.000041646 -0.000570644 0.002248960 -0.002339649 0.000245352 0.002157372 0.002895882 -0.005221697 0.000901636 -0.002902687 -0.005222353 -0.000897441 -0.000116429 0.001356904 0.000492456 0.000117595 0.001355874 -0.000494697 0.000384676 0.002398736 -0.001502316 -0.000383469 0.002400104 0.001500140 0.000851480 -0.003563795 0.000392299 -0.000853677 -0.003563812 -0.000389202 0.001444869 -0.000884152 -0.002347879 -0.001445697 -0.000881232 0.002349086 0.187193242 0.040522112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1974.31858797690 -1974.31860452039 -0.000016543487 -1974.31859974760 0.000004772793 -1974.31860473845 -0.000004990855 -1974.31860487649 -0.000000138038 -1974.31860488885 -0.000000012355 -1974.31860489476 -0.000000005917 -1974.31860489493 -0.000000000164 -1974.31860489507 -0.000000000142 -1974.31860489510 -0.000000000035 -1974.31860490 10 1.966703515373e+03 -9.988474878747e+03 3.374534245341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -88.316673 -88.316670 -18.789960 -18.789956 -18.789442 -18.789441 -18.770996 -18.770994 -14.071101 -14.071098 -10.036480 -10.036441 -9.980504 -9.980492 -9.951443 -9.951431 -9.947411 -9.947397 -9.944660 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0.870702 0.873424 0.877200 0.891539 0.906998 0.908701 0.911031 0.930843 0.936428 0.938273 0.958412 0.966400 0.969034 0.983916 1.006088 1.011593 1.023614 1.027290 1.036840 1.060902 1.094884 1.098171 1.101119 1.102767 1.123080 1.124859 1.146331 1.148772 1.184654 1.203062 1.229310 1.229391 1.290479 1.290888 1.319270 1.339841 1.409722 1.416490 1.451733 1.453348 1.568802 1.581750 1.693909 1.759277 5.057235 5.057490 5.078710 5.099047 5.134053 5.139149 7.348552 7.374823 22.245227 22.250730 22.325684 22.494156 22.495225 22.514692 22.518843 22.519486 22.531279 22.551222 22.598791 22.602080 22.637331 22.637892 22.735849 22.736444 31.453931 31.461729 41.406376 41.407645 41.426695 41.433360 41.534766 41.560554 191.585466 191.614416 121.098198 121.098202 29.118466 29.118471 29.118190 29.118191 29.116730 29.117092 22.046443 22.046480 15.958560 15.954112 15.953573 15.953603 15.954748 15.954748 15.954595 15.954596 15.956059 15.956060 15.956165 15.956165 15.957126 15.957475 15.955888 15.955888 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1.105741 1.279041 1.243560 0.935605 1.071108 1.987748 1.498094 1.346975 1.274355 1.589973 1.366164 1.384995 1.523297 1.264474 1.701816 1.452557 1.661383 1.618516 1.983595 1.699895 1.776012 1.756613 1.498614 1.530385 1.585429 1.700530 1.842648 2.053552 1.674166 1.627444 1.627348 1.614360 1.674813 1.485303 1.590091 1.854159 2.218205 1.902958 1.783761 2.120072 1.763789 1.787664 2.091307 1.802608 2.101335 3.024472 2.287348 2.194396 1.725049 2.426675 2.400268 2.076202 1.927602 2.701813 2.552184 2.476711 2.122252 2.352861 2.246123 2.267961 2.540329 2.240836 2.435669 2.572650 2.391438 2.150581 3.006458 2.458559 3.440928 2.682762 2.416611 2.292714 2.076656 2.078879 2.125580 2.143026 2.618979 2.693800 2.756203 2.519517 2.656136 2.605557 2.586763 2.674657 2.641844 2.653027 2.672831 2.587400 2.530982 2.612508 2.795596 2.718381 2.755172 2.665654 2.889281 2.807334 2.908828 2.975350 2.815587 2.853041 2.930541 2.998223 2.945233 2.924041 2.947410 3.076090 3.156617 2.959071 3.041698 3.071213 3.303329 3.081136 2.904701 3.079335 2.667569 2.642472 2.632063 2.719700 2.686983 2.648570 2.603860 2.631906 2.960585 2.882483 2.700265 2.691439 2.992425 2.789691 3.826039 4.076365 4.752208 4.632056 3.007377 2.995419 4.722093 4.609383 5.187423 5.266522 13.869952 13.879731 13.817022 13.798212 13.875852 13.878098 29.735646 29.741238 57.408043 57.406861 57.415815 57.405393 57.407546 57.389468 57.405734 57.406064 57.394249 57.387204 57.394760 57.394538 57.395223 57.395324 57.382629 57.382689 80.072884 80.068984 105.855698 105.855496 105.852620 105.851646 105.843863 105.841337 495.368908 495.400753 1.966703515373D+03 PT9910.200S 2018-04-11T01:29:42.000+02:00 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 S S 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 1.147417 1.147410 -0.489129 -0.564950 -0.489129 -0.564947 -0.217223 -0.217233 -0.454715 -0.454719 -0.115624 -0.115636 0.244694 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AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,13,14,9,10,7,8,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:42SSO1O1O1O1O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s7s9;s8s10s13;s9;s10;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291565 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H16N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.31099999999975 0 1 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,13,14,9,10,7,8,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:42SSO1O1O1O1O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s7s9;s8s10s13;s9;s10;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31196.inp" -scrdir="/scratch/" chk=000291565-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 000291565 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 32 32 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 31.9720718 31.9720718 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 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 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| 0.000120 0.000028 0.008081 0.002612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.835654e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2672.9184836852 308 712 308 103 103 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 42 42 42 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 0 380.31099999999975 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,13,14,9,10,7,8,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:42SSO1O1O1O1O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s7s9;s8s10s13;s9;s10;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.093225 0.000000 1.615193 7.613149 0.000000 1.628732 7.990635 2.814664 0.000000 7.612962 1.615194 7.812832 8.623514 0.000000 7.990763 1.628733 8.623797 8.919936 2.814654 0.000000 3.021194 4.833323 3.224190 4.508934 5.209637 5.594039 0.000000 4.833030 3.021257 5.209205 5.593983 3.223676 4.509050 3.447687 0.000000 1.985342 5.241920 2.972158 2.791163 5.855030 6.245263 2.334966 2.984876 0.000000 5.242003 1.985344 5.855349 6.245201 2.972168 2.791133 2.985079 2.334975 3.508929 0.000000 1.890888 7.469862 2.890248 2.845751 8.190061 8.011516 3.213606 5.857252 3.077456 5.491164 0.000000 7.469966 1.890889 8.190330 8.011481 2.890251 2.845753 5.857666 3.214482 5.491262 3.077505 8.061761 0.000000 2.843856 4.301980 3.401869 4.030554 4.821286 5.261938 1.267902 2.465433 1.368618 2.475288 3.482688 4.973098 0.000000 4.301924 2.843881 4.821273 5.261970 3.401594 4.030575 2.465446 1.267902 2.475274 1.368620 4.972817 3.483186 1.566196 0.000000 2.924104 5.439018 3.961119 2.946247 6.109444 6.559350 3.719770 2.989727 1.466675 4.050354 4.202487 5.175589 2.561674 2.969089 0.000000 5.439323 2.924091 6.110205 6.559310 3.961457 2.946032 2.990034 3.719783 4.050471 1.466676 5.175664 4.202175 2.969129 2.561678 4.874548 0.000000 2.836845 7.557671 3.206782 4.106476 8.152233 7.984066 3.025183 6.235917 3.845422 5.593667 1.402844 8.454254 3.773782 5.241791 5.182950 5.049745 0.000000 7.557767 2.836855 8.152499 7.984031 3.206780 4.106470 6.236576 3.026201 5.593749 3.845547 8.454251 1.402843 5.242244 3.774366 5.049442 5.182823 8.935356 0.000000 2.818987 8.102427 4.085599 3.057575 9.021894 8.507945 4.368590 6.653114 3.821781 6.163964 1.404113 8.499235 4.425195 5.766220 4.624565 5.769590 2.488439 8.962699 0.000000 8.102642 2.818980 9.022245 8.508019 4.085603 3.057574 6.653367 4.369620 6.164219 3.821788 8.499345 1.404114 5.766471 4.425773 5.769917 4.623973 8.962802 2.488435 8.726603 0.000000 4.145124 8.290971 4.584847 5.218675 8.993069 8.464205 4.116125 7.361527 5.064079 6.366971 2.400445 9.264273 4.915049 6.263238 6.354440 5.536926 1.414153 9.899579 2.847438 9.631742 0.000000 8.291165 4.145130 8.993412 8.464278 4.584844 5.218660 7.362213 4.117383 6.367193 5.064209 9.264365 2.400445 6.263782 4.915775 5.536866 6.354195 9.899663 1.414153 9.631741 2.847433 10.871375 0.000000 4.135119 8.779117 5.233145 4.453406 9.774489 8.947941 5.170991 7.710649 5.044881 6.862666 2.404078 9.299188 5.423018 6.699453 5.911528 6.187536 2.851988 9.919044 1.414519 9.408609 2.459598 10.625943 0.000000 8.779411 4.135116 9.774900 8.948106 5.233150 4.453396 7.710990 5.172262 6.863028 5.044921 9.299377 2.404081 6.699822 5.423739 6.188023 5.910914 9.919216 2.851986 9.408700 1.414519 10.626017 2.459594 10.150619 0.000000 4.653529 8.862789 5.431285 5.356392 9.757774 8.924191 5.062855 8.020581 5.558362 6.950557 2.763942 9.652298 5.624803 6.913919 6.658868 6.077432 2.454826 10.349015 2.452160 9.834768 1.415463 11.201458 1.415015 10.728304 0.000000 8.863072 4.653534 9.758181 8.924353 5.431290 5.356380 8.021117 5.064219 6.950903 5.558457 9.652475 2.763948 6.914418 5.625587 6.077744 6.658412 10.349175 2.454828 9.834853 2.452160 11.201528 1.415462 10.728306 1.415014 11.371875 0.000000 3.724077 5.028712 4.921368 3.672843 5.939486 6.012638 4.143313 3.088478 2.122779 3.777307 4.642158 4.547786 2.938879 2.982908 1.104818 4.580197 5.630798 4.575845 4.842021 4.930614 6.651159 4.962672 6.003131 5.281891 6.806455 5.293304 0.000000 3.580415 5.313299 4.248683 3.665118 5.743300 6.630147 4.081201 2.535687 2.127238 4.203733 5.067334 4.959082 2.908115 2.970122 1.101756 5.271007 5.929802 4.558206 5.633547 5.743404 7.178910 5.027962 6.937477 6.106436 7.610351 5.780654 1.805731 0.000000 2.746747 6.533209 3.892634 2.180381 7.213015 7.607537 4.409310 4.065746 2.082893 5.099685 4.116646 6.194064 3.399712 4.042798 1.107236 5.800761 5.283224 6.021744 4.355061 6.692700 6.440671 6.358994 5.712701 6.984316 6.616969 6.824357 1.792989 1.808230 0.000000 6.533510 2.746711 7.213787 7.607447 3.893083 2.180089 4.066078 4.409323 5.099766 2.082894 6.194217 4.116098 4.042834 3.399715 5.800692 1.107236 6.022189 5.282876 6.692434 4.354117 6.359250 6.440135 6.983923 5.711702 6.824206 6.616159 5.379670 6.154421 6.748993 0.000000 5.029059 3.724021 5.940280 6.012511 4.921572 3.672823 3.088686 4.143307 3.777425 2.122783 4.548085 4.641667 2.982876 2.938910 4.580239 1.104819 4.576532 5.630400 4.930428 4.841278 4.963204 6.650602 5.281635 6.002288 5.293384 6.805705 4.194168 5.187132 5.379793 1.792980 0.000000 5.313711 3.580453 5.744304 6.630252 4.249205 3.664685 2.536084 4.081229 4.203943 2.127229 4.959001 5.067216 2.970240 2.908087 5.271102 1.101755 4.558285 5.929989 5.742851 5.633069 5.027606 7.178994 6.105572 6.937019 5.779863 7.610151 5.187171 5.637804 6.154597 1.808237 1.805736 0.000000 2.948769 7.313262 2.805747 4.446254 7.701657 7.846457 2.567674 5.912752 3.840367 5.413896 2.176155 8.343683 3.539004 4.984189 5.264276 4.977374 1.092887 8.749181 3.467212 9.004245 2.200738 9.798713 3.944452 10.020119 3.458552 10.380553 5.829131 5.838876 5.480687 5.971271 4.739270 4.322629 0.000000 7.313283 2.948790 7.701866 7.846355 2.805741 4.446254 5.913558 2.568360 5.413856 3.840534 8.343618 2.176155 4.984672 3.539455 4.976739 5.264383 8.749127 1.092885 9.004087 3.467209 9.798584 2.200732 10.019903 3.944448 10.380352 3.458548 4.738267 4.322062 5.970498 5.480637 5.828953 5.839360 8.439998 0.000000 2.916799 8.300664 4.359761 2.565449 9.269452 8.789244 4.910922 6.682808 3.815877 6.434683 2.178054 8.454511 4.695582 5.935200 4.276489 6.225997 3.467849 8.826027 1.094386 8.623019 3.941064 9.348053 2.200850 9.152054 3.456877 9.496443 4.444543 5.316426 3.805539 7.141932 5.355800 6.351961 4.351377 8.921785 0.000000 8.300875 2.916783 9.269793 8.789313 4.359765 2.565452 6.682866 4.911772 6.434930 3.815817 8.454621 2.178051 5.935313 4.696035 6.226427 4.275748 8.826131 3.467844 8.623015 1.094386 9.348049 3.941058 9.151954 2.200850 9.496347 3.456877 5.356215 6.352530 7.142354 3.804403 4.443750 5.315686 8.921946 4.351373 8.603220 0.000000 5.007532 8.622506 5.199352 6.200424 9.225503 8.704776 4.526302 7.900215 5.852632 6.775742 3.397977 9.771090 5.503680 6.776364 7.214606 5.833381 2.171605 10.451164 3.941964 10.177261 1.094541 11.506210 3.450761 11.256545 2.182703 11.872526 7.523515 7.970677 7.382235 6.569403 5.396956 5.166701 2.534106 10.304865 5.035534 9.839055 0.000000 8.622690 5.007539 9.225835 8.704849 5.199344 6.200407 7.901018 4.527504 6.775944 5.852786 9.771177 3.397976 6.776980 5.504400 5.833180 7.214453 10.451242 2.171603 10.177263 3.941959 11.506212 1.094542 11.256480 3.450759 11.872465 2.182702 5.396217 5.166948 6.568959 7.381801 7.523019 7.970911 10.304983 2.534096 9.839063 5.035529 12.161934 0.000000 4.992297 9.443504 6.187633 5.032640 10.542861 9.527807 6.152714 8.471914 5.824660 7.588123 3.402313 9.833806 6.294060 7.481598 6.515442 6.898825 3.946679 10.487362 2.173855 9.805433 3.451281 11.096373 1.094718 10.455475 2.182923 11.075694 6.489622 7.584026 6.232277 7.614987 5.912551 6.927921 5.039154 10.678169 2.535822 9.512173 4.354916 11.743972 0.000000 9.443852 4.992290 10.543310 9.528032 6.187638 5.032627 8.472156 6.154001 7.588553 5.824676 9.834053 3.402316 7.481933 6.294785 6.899515 6.514707 10.487585 3.946678 9.805588 2.173855 11.096498 3.451279 10.455535 1.094719 11.075746 2.182923 5.913071 6.928995 7.615620 6.231121 6.488671 7.583389 10.678430 5.039151 9.512342 2.535821 11.744082 4.354916 10.656831 0.000000 5.748657 9.581330 6.488570 6.409379 10.516621 9.487129 5.993781 8.969969 6.604268 7.729179 3.859251 10.419838 6.603013 7.821682 7.690676 6.722390 3.443723 11.200941 3.441507 10.519949 2.176909 12.059274 2.175920 11.431722 1.095309 12.161055 7.770652 8.656002 7.658483 7.352254 5.929699 6.413370 4.364438 11.273952 4.363086 10.091362 2.509930 12.775794 2.509411 11.713689 0.000000 9.581661 5.748660 10.517062 9.487352 6.488574 6.409363 8.970528 5.995202 7.729583 6.604368 10.420064 3.859256 7.822224 6.603840 6.722804 7.690191 11.201144 3.443725 10.520092 3.441506 12.059390 2.176910 11.431783 2.175919 12.161108 1.095309 5.929687 6.414338 7.352500 7.657621 7.769849 8.655782 11.274188 4.364435 10.091521 4.363086 12.775897 2.509932 11.713699 2.509412 12.950709 0.000000 C16H16N2O6S2 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 0 380.31099999999975 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,13,14,9,10,7,8,3,4,5,6,1,2/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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:42SSO1O1O1O1O1O1NNC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s1;s2;s7s9;s8s10s13;s9;s10;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3167987 0.0898617 0.0837575 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= 97612 LenC2= 15499 LenP2D= 46137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.10D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 286 286 286 286 286 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1973.08127745298 -1971.35805975001 1.723217702964 -1972.54704147866 -1.188981728644 -1968.90705504399 3.639986434673 -1974.14987346172 -5.242818417739 -1974.09898841981 0.050885041919 -1974.19121441429 -0.092225994485 -1974.31641955540 -0.125205141108 -1974.31739978720 -0.000980231804 -1974.31841289073 -0.001013103527 -1974.31853725932 -0.000124368591 -1974.31854812130 -0.000010861982 -1974.31860292783 -0.000054806528 -1974.31860439471 -0.000001466883 -1974.31860229139 0.000002103323 -1974.31860491194 -0.000002620553 -1974.31860547629 -0.000000564341 -1974.31860549422 -0.000000017933 -1974.31860549628 -0.000000002065 -1974.31860549647 -0.000000000188 -1974.31860549643 0.000000000040 -1974.31860549648 -0.000000000049 -1974.31860550 22 1.966703506947e+03 -9.988474790523e+03 3.374534194394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 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= 680000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 9.08D+02 2.16D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 4.81D+02 4.41D+00. 126 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.90D+00 1.80D-01. 126 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.88D-03 3.20D-03. 109 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 4.79D-07 4.91D-05. 16 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.72D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 9.80D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 632 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.256 -30.415 266.000 -0.003 -0.006 231.627 560.089 -42.404 631.590 -0.004 -0.029 605.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6270.600S 2018-04-11T01:56:00.000+02:00 -88.31667 -88.31667 -18.78996 -18.78996 -18.78944 -18.78944 -18.77100 -18.77099 -14.07110 -14.07110 -10.03648 -10.03644 -9.98050 -9.98049 -9.95144 -9.95143 -9.94741 -9.94740 -9.94466 -9.94465 -9.94366 -9.94364 -9.94330 -9.94330 -9.94249 -9.94247 -7.90760 -7.90760 -5.92761 -5.92760 -5.92563 -5.92562 -5.92482 -5.92481 -1.00192 -0.99736 -0.98547 -0.96777 -0.90442 -0.90439 -0.86650 -0.86202 -0.82114 -0.82112 -0.73334 -0.73275 -0.71597 -0.71595 -0.67792 -0.66944 -0.66403 -0.65083 -0.59624 -0.58633 -0.58610 -0.57070 -0.55491 -0.52476 -0.50969 -0.49472 -0.48115 -0.46844 -0.46490 -0.45089 -0.44811 -0.44590 -0.44523 -0.43093 -0.42735 -0.42306 -0.42142 -0.41487 -0.41425 -0.40808 -0.40757 -0.40304 -0.39579 -0.37759 -0.37269 -0.36581 -0.36559 -0.36191 -0.35417 -0.35364 -0.34403 -0.34188 -0.34176 -0.29111 -0.28503 -0.27467 -0.27346 -0.27341 -0.26771 -0.26702 -0.26592 -0.26465 -0.26027 -0.26024 -0.25855 -0.25566 -0.24364 -0.24167 -0.21773 -0.13922 -0.12926 -0.09504 -0.09380 -0.08187 -0.07308 -0.07205 -0.04278 -0.04060 -0.03244 -0.01946 -0.01497 0.00376 0.01293 0.06623 0.06659 0.07365 0.07816 0.08975 0.09064 0.10584 0.10667 0.10717 0.10916 0.11718 0.11737 0.12648 0.13043 0.13130 0.14207 0.14381 0.16315 0.16461 0.17212 0.18518 0.18582 0.19096 0.19608 0.19949 0.20602 0.20683 0.21261 0.23161 0.23257 0.23381 0.24373 0.24621 0.24907 0.25839 0.27124 0.27614 0.27935 0.29496 0.29958 0.30239 0.30494 0.31157 0.31549 0.31822 0.32128 0.32258 0.32642 0.32959 0.33897 0.34701 0.35030 0.35752 0.35768 0.36229 0.37041 0.37323 0.37599 0.37745 0.38408 0.38563 0.39352 0.39534 0.40360 0.41289 0.42313 0.42740 0.44060 0.44502 0.44564 0.44869 0.45388 0.45862 0.46527 0.47143 0.52741 0.53327 0.54781 0.55346 0.55438 0.55781 0.56284 0.57307 0.57637 0.57834 0.58059 0.58148 0.58678 0.60374 0.60684 0.61081 0.62100 0.62292 0.63284 0.63495 0.66901 0.66957 0.67633 0.68402 0.70854 0.71587 0.72208 0.74654 0.75193 0.76840 0.77408 0.78035 0.78943 0.81285 0.81878 0.81966 0.82741 0.83959 0.87070 0.87342 0.87720 0.89154 0.90700 0.90870 0.91103 0.93084 0.93643 0.93827 0.95841 0.96640 0.96903 0.98392 1.00609 1.01159 1.02361 1.02729 1.03684 1.06090 1.09488 1.09817 1.10112 1.10277 1.12308 1.12486 1.14633 1.14877 1.18465 1.20306 1.22931 1.22939 1.29048 1.29089 1.31927 1.33984 1.40972 1.41649 1.45173 1.45335 1.56880 1.58175 1.69391 1.75928 5.05724 5.05749 5.07871 5.09905 5.13405 5.13915 7.34855 7.37482 22.24523 22.25073 22.32568 22.49416 22.49522 22.51469 22.51884 22.51949 22.53128 22.55122 22.59879 22.60208 22.63733 22.63789 22.73585 22.73644 31.45393 31.46173 41.40638 41.40764 41.42669 41.43336 41.53477 41.56055 191.58547 191.61442 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 S S 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 0.975511 0.975518 -0.467719 -0.528477 -0.467705 -0.528483 -0.258928 -0.258917 -0.326791 -0.326784 -0.047067 -0.047039 0.233396 0.233366 -0.617905 -0.617906 -0.199358 -0.199444 -0.254339 -0.254317 -0.222981 -0.222944 -0.204324 -0.204316 -0.213329 -0.213326 0.238572 0.281341 0.280037 0.280059 0.238569 0.281330 0.308796 0.308795 0.289627 0.289622 0.247616 0.247619 0.245159 0.245163 0.241149 0.241155 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 S S O O O O O O N N C C C C C C C C C C C C C C C C 0.975511 0.975518 -0.467719 -0.528477 -0.467705 -0.528483 -0.258928 -0.258917 -0.326791 -0.326784 -0.047067 -0.047039 0.233396 0.233366 0.182045 0.182052 0.109438 0.109351 0.035288 0.035305 0.024635 0.024674 0.040835 0.040847 0.027820 0.027829 0.00000 -7.39538860e-04 -2.27692092e-04 3.38184897e+00 3.44255828e+02 -3.04145389e+01 2.65999626e+02 -3.48446090e-03 -6.08145226e-03 2.31626556e+02 -3.2686 -0.0008 0.0010 0.0012 2.6021 6.5064 11.6989 18.7115 24.3716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6985 18.6401 24.2051 44.3892 46.8477 60.7423 62.6239 72.8426 91.5416 113.7601 117.9590 144.5184 144.8336 154.1457 158.6969 177.3901 181.8863 189.6526 204.6602 216.9824 236.4371 238.4000 245.6119 251.0155 251.4004 283.4051 289.3899 334.0650 347.3044 366.7808 377.5111 377.5297 405.4582 405.5420 439.0719 454.7035 455.0824 468.0936 506.0494 511.4849 599.8128 599.9093 617.4805 652.5829 653.2710 668.7844 684.6789 684.7380 713.3085 739.0562 760.9683 761.1142 815.8743 819.7366 841.3267 841.6044 932.4420 932.6983 948.9085 955.1733 955.4591 972.2858 972.4058 981.1437 981.2110 1005.0686 1005.0873 1005.8452 1005.8802 1036.7215 1043.0534 1043.4021 1080.6131 1080.6585 1097.5159 1097.7218 1153.6809 1157.6729 1174.2421 1174.2747 1181.3889 1181.7555 1300.0759 1303.6239 1307.4346 1307.4473 1382.7027 1382.7562 1427.4663 1431.5894 1438.4479 1438.4524 1450.9497 1450.9858 1466.0864 1466.0943 1471.7174 1472.2145 1567.2073 1570.9228 1572.8241 1578.3022 1603.0827 1603.1365 2971.4435 2971.5593 3061.5984 3061.6181 3101.2315 3101.4222 3141.0198 3141.0210 3153.6272 3153.6327 3164.2502 3164.2622 3174.4528 3174.4848 3187.4380 3187.4654 6.1710 6.6009 6.3340 4.0487 5.2162 5.3176 3.8061 3.9820 6.7817 10.0269 8.1259 2.6270 2.5603 3.0212 2.7533 3.4623 3.0678 3.9822 3.2032 3.9745 12.0552 9.5168 8.1886 8.1789 8.5255 3.5140 3.9802 8.0474 8.2966 10.5316 10.0857 8.3655 2.8312 2.8393 8.7326 4.9599 8.4322 5.2330 5.0418 5.5004 6.4844 6.4817 7.7029 7.1985 7.1857 7.2458 2.3697 2.3966 7.2307 11.4805 1.4174 1.4162 16.6891 16.2347 1.2469 1.2447 1.3623 1.3497 4.2640 14.9982 16.0443 4.7145 4.8970 1.5023 1.5154 1.3411 1.3430 4.6361 4.6007 5.6074 2.0523 2.0859 1.5627 1.5634 1.2638 1.2632 1.6715 1.7123 1.0583 1.0579 1.1200 1.1208 6.7254 6.8485 1.2913 1.2928 7.9778 7.9750 1.2166 1.1717 2.2864 2.2929 1.9879 1.9867 1.0634 1.0574 1.0511 1.0431 9.4723 5.8938 6.5519 8.4397 6.9669 6.9664 1.0334 1.0334 1.0981 1.0980 1.1023 1.1023 1.0862 1.0862 1.0895 1.0895 1.0941 1.0941 1.0989 1.0989 1.0974 1.0975 0.0005 0.0014 0.0022 0.0047 0.0067 0.0116 0.0088 0.0124 0.0335 0.0765 0.0666 0.0323 0.0316 0.0423 0.0409 0.0642 0.0598 0.0844 0.0791 0.1103 0.3971 0.3187 0.2910 0.3036 0.3175 0.1663 0.1964 0.5291 0.5896 0.8348 0.8469 0.7025 0.2742 0.2751 0.9919 0.6042 1.0289 0.6756 0.7607 0.8478 1.3745 1.3744 1.7304 1.8062 1.8068 1.9095 0.6545 0.6621 2.1676 3.6946 0.4836 0.4834 6.5453 6.4275 0.5200 0.5194 0.6979 0.6918 2.2621 8.0622 8.6297 2.6259 2.7282 0.8521 0.8596 0.7982 0.7993 2.7635 2.7427 3.5509 1.3155 1.3380 1.0751 1.0757 0.8969 0.8968 1.3108 1.3521 0.8598 0.8595 0.9210 0.9222 6.6974 6.8572 1.3005 1.3020 8.9865 8.9840 1.4605 1.4149 2.7873 2.7953 2.4658 2.4644 1.3466 1.3391 1.3414 1.3320 13.7075 8.5695 9.5494 12.3868 10.5488 10.5487 5.3761 5.3766 6.0642 6.0641 6.2461 6.2469 6.3141 6.3141 6.3842 6.3843 6.4541 6.4541 6.5243 6.5244 6.5692 6.5694 0.7126 0.0353 1.1978 0.0814 1.2853 0.8009 0.6986 6.2282 0.9517 0.3421 0.0139 0.6317 0.5916 0.7773 1.3941 0.0095 8.5787 0.0604 1.9695 2.0772 13.9066 2.5002 13.1462 2.5032 3.3924 3.8266 31.8725 33.2324 2.4328 0.2951 4.8038 51.8580 0.0980 0.0152 114.7351 24.2771 40.7414 5.0720 283.8474 0.0407 0.4521 0.0821 9.0900 0.1225 11.6810 14.7648 73.2968 3.3448 0.9410 2.1419 119.4111 14.3972 185.2865 11.4945 1.7549 0.0488 0.7288 2.0040 137.3999 17.7126 111.3723 0.7215 2.9301 3.8035 0.2553 0.0987 0.0578 0.0963 1.2506 0.6089 36.2865 7.7374 4.7254 4.6716 1.1697 0.6128 1.0029 6.8293 1.7248 0.2498 21.4626 1.8901 76.9556 1.1258 4.2389 6.5443 7.6016 10.0243 0.7202 36.1288 6.9654 26.7782 30.0966 6.2793 14.0209 110.5155 4.5646 31.4101 220.1620 10.1257 86.8170 75.2399 0.6534 0.0101 13.0923 4.8532 9.3078 3.4373 9.0564 6.6909 1.0201 2.2143 5.9373 15.9362 5.9124 1.0149 22.5333 5.8988 14.2539 11.1810 16 16 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 -0.02 0.03 0.07 0.02 -0.03 0.07 -0.03 0.13 0.06 -0.03 -0.02 0.15 0.03 -0.13 0.06 0.03 0.02 0.15 0.00 0.03 -0.04 0.00 -0.03 -0.04 -0.01 -0.02 0.07 0.01 0.02 0.07 0.02 -0.02 -0.03 -0.02 0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 0.01 -0.03 -0.05 0.12 0.03 0.05 0.12 0.02 0.03 -0.10 -0.02 -0.03 -0.10 0.03 -0.09 -0.02 -0.03 0.09 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