Gaussian 09 GINC-KIMIK2069 CBGUSER 000227713 EM64L-G09RevD.01 7-Jan-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 358.0039609999999 0 1 AuxInfo=1/0/N:22,21,20,17,18,19,15,16,12,11,14,13,1,2,10,9,6,8,7,4,5,3/E:(5,6)(7,8)(13,14)(20,21)/CRV:11.3,12.3,15.1,16.1,17.1,22.4/rA:43ClClP4OOO1OOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s3;s11;s7s9s11;s8s10s12;s4;s5;s7;s1s15;s2s16;s8;s17;s20;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3345.inp" -scrdir="/scratch/" chk=000227713.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227713 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 35 35 31 16 16 16 16 16 16 16 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 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 5 7 7 8 8 9 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 18 19 4 5 6 11 15 16 13 17 14 20 13 14 12 13 23 14 24 25 18 26 27 19 28 29 21 30 31 32 33 34 35 22 36 37 38 39 40 41 42 43 1.7887 1.7885 1.654 1.6413 1.472 1.9064 1.4551 1.4631 1.3766 1.4749 1.369 1.4664 1.2079 1.2122 1.5226 1.4935 1.1288 1.5064 1.1183 1.1239 1.5189 1.1157 1.1095 1.5226 1.1107 1.1125 1.512 1.1038 1.1047 1.1061 1.1095 1.1142 1.1059 1.513 1.1042 1.1058 1.0986 1.0998 1.0974 1.0991 1.0999 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 13 14 3 3 3 12 12 13 11 11 11 14 14 24 7 7 9 8 8 10 4 4 4 18 18 26 5 5 5 19 19 28 7 7 7 21 21 30 1 1 1 15 15 32 2 2 2 16 16 34 8 8 8 22 22 36 17 17 17 38 38 39 20 20 20 41 41 42 3 3 3 3 3 3 4 5 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 11 6 11 11 15 16 17 20 12 13 23 13 23 23 14 24 25 24 25 25 9 11 11 10 12 12 18 26 27 26 27 27 19 28 29 28 29 29 21 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 22 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 100.7614 118.1685 100.2566 114.4897 106.4304 114.7642 116.0052 117.001 117.118 118.2856 107.4563 110.7275 106.8343 111.4184 110.6333 109.653 112.5724 110.4984 112.4564 109.4146 108.6948 102.7289 121.868 108.6984 129.4131 122.3309 108.2175 129.4449 102.7998 107.5263 111.1991 111.8891 112.7001 110.3904 101.4034 109.7616 109.0472 112.6397 113.1962 110.3758 103.8675 108.1704 106.5643 113.828 113.5059 110.3073 108.9414 108.3035 107.3203 111.9496 111.1571 109.0201 109.7153 108.3659 107.9532 110.2956 112.5995 107.7866 109.4166 108.6325 100.5918 112.9682 113.385 111.0415 111.5547 111.5606 111.0609 106.9959 107.9093 107.5478 111.5292 111.5031 111.5586 106.7907 107.6512 107.564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 4 6 11 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 17 17 13 13 13 20 20 14 14 14 3 3 3 13 13 13 23 23 23 3 3 12 12 23 23 11 11 24 24 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 36 36 36 37 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 16 16 16 13 13 17 17 17 14 14 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 16 16 16 12 13 23 12 13 23 12 13 23 18 26 27 19 28 29 9 11 21 30 31 10 12 22 36 37 14 24 25 14 24 25 14 24 25 7 9 7 9 7 9 8 10 8 10 8 10 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -138.4107 -12.931 112.5036 -22.489 -150.4115 81.6934 -118.2969 119.8127 0.4593 137.1551 15.2647 -104.0888 9.4221 -112.4683 128.1782 161.1276 -80.6646 40.2917 176.1451 56.8227 -64.2034 -4.1713 177.3314 167.7198 46.4553 -72.1456 -5.1014 175.7579 -79.3986 44.3454 160.9943 79.385 -157.9504 -43.8048 -159.1562 -36.4915 77.654 -36.8977 85.767 -160.0875 -88.7137 92.9382 151.7502 -26.5979 28.9281 -149.4199 167.116 -11.9437 43.8446 -135.2151 -67.618 113.3223 -65.67 174.5756 52.3853 179.2369 59.4825 -62.7078 54.1316 -65.6228 172.1869 138.806 19.5056 -100.9402 -103.9465 136.7531 16.3073 22.1501 -97.1503 142.4039 -53.4472 66.1572 -173.8725 63.9505 -176.445 -56.4747 -168.7624 -49.1579 70.8124 -50.4466 68.8412 -170.8674 -171.5994 -52.3117 67.9798 60.9462 -179.7661 -59.4746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 84777 LenC2= 14508 LenP2D= 42895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.55D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00270 0.00508 0.00530 0.00595 0.00643 0.00709 0.00785 0.00901 0.00926 0.01071 0.01317 0.02083 0.02126 0.02463 0.02672 0.03951 0.04156 0.04274 0.04564 0.05038 0.05206 0.05283 0.05412 0.05449 0.05504 0.05539 0.05570 0.05608 0.05651 0.05690 0.05704 0.05736 0.05838 0.05866 0.05931 0.05997 0.06263 0.07162 0.07997 0.09394 0.10554 0.10695 0.11164 0.11293 0.11694 0.13162 0.13453 0.13497 0.13550 0.13712 0.14455 0.15530 0.15710 0.15886 0.15994 0.15998 0.16001 0.16005 0.16023 0.16054 0.16114 0.17159 0.19124 0.20168 0.20313 0.21160 0.21628 0.22036 0.22130 0.22236 0.22498 0.22999 0.23509 0.24720 0.24921 0.24977 0.25092 0.25396 0.25512 0.26938 0.27251 0.29454 0.30103 0.30739 0.30883 0.31065 0.31163 0.31394 0.31637 0.31756 0.31987 0.32170 0.32248 0.32432 0.32560 0.32670 0.32767 0.33021 0.33042 0.33071 0.33180 0.33236 0.33267 0.33596 0.33710 0.33772 0.33858 0.33981 0.34072 0.35211 0.35915 0.36450 0.36918 0.38306 0.38461 0.40491 0.43658 0.48620 0.50719 0.70567 0.96985 1.00270 RFO step: Lambda=-2.99438067D-07. 1 2 3 0.00167092 0.00000131 0.00000000 0.00000072 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.57031 3.56900 3.28402 3.27264 3.00553 3.63827 2.79780 2.81638 2.63019 2.83735 2.61005 2.83645 2.36419 2.37591 2.90640 2.87544 2.08534 2.87253 2.09009 2.08366 2.86348 2.09224 2.08887 2.88239 2.08442 2.08577 2.88090 2.08783 2.08817 2.08083 2.07755 2.07666 2.07528 2.89228 2.08646 2.08102 2.08493 2.08535 2.08860 2.08446 2.08418 2.08973 1.77909 2.03171 1.80576 1.97666 1.84165 2.00332 2.07524 2.13031 2.02114 2.03853 1.90021 1.95310 1.79585 1.94659 1.95176 1.91141 1.94891 1.91331 1.94327 1.90081 1.90221 1.85243 2.16371 1.92713 2.19206 2.16697 1.93212 2.18402 1.87618 1.88283 1.92695 1.91995 1.95559 1.90098 1.79770 1.92784 1.91661 1.95864 1.94617 1.91412 1.87146 1.87965 1.88482 1.96594 1.97083 1.88747 1.94632 1.84446 1.84396 1.93498 1.95312 1.93620 1.88728 1.85620 1.85934 1.95372 1.96447 1.93627 1.91713 1.89372 1.80684 1.95138 1.96265 1.92567 1.93658 1.94798 1.90980 1.89574 1.88865 1.88340 1.93590 1.93607 1.91348 1.89221 1.89145 1.89362 -2.30157 -0.14180 2.07262 -0.15263 -2.34906 1.72878 -2.11118 2.01224 -0.03816 2.30996 0.15019 -1.90021 0.12103 -2.03873 2.19406 2.71866 -1.49468 0.58074 3.11269 1.01784 -1.09547 -0.03535 3.13080 -3.09840 1.06484 -0.96971 -0.10853 3.04547 -1.48967 0.64824 2.69405 1.10276 -3.07232 -1.02792 -3.01679 -0.90869 1.13571 -0.86974 1.23837 -3.00042 -1.36906 1.79758 2.78065 -0.33590 0.61074 -2.50581 -3.02661 0.12754 1.14120 -1.98784 -0.87249 2.28166 -1.21832 3.01474 0.84298 3.01908 0.96896 -1.20280 0.90179 -1.14833 2.96309 3.02338 0.98435 -1.21073 -1.18629 3.05787 0.86278 0.96906 -1.06997 3.01814 -1.01362 1.10339 -3.09641 1.05115 -3.11503 -1.03164 -3.08760 -0.97060 1.11279 -1.01430 1.08968 -3.10250 -3.11766 -1.01369 1.07732 0.98788 3.09186 -1.10032 0.00004 0.00004 -0.00002 0.00011 -0.00027 -0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00005 0.00002 0.00004 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00006 0.00002 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00005 0.00003 0.00000 0.00007 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00008 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00007 -0.00003 -0.00004 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 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0.00006 0.00016 -0.00013 0.00007 -0.00016 0.00005 0.00001 0.00008 -0.00008 0.00011 -0.00004 -0.00001 -0.00007 -0.00124 -0.00135 -0.00079 0.00048 0.00070 0.00046 -0.00106 -0.00074 -0.00066 -0.00056 -0.00025 -0.00017 -0.00072 -0.00040 -0.00032 0.00148 0.00158 0.00190 -0.00089 -0.00096 -0.00091 -0.00035 -0.00022 -0.00006 -0.00020 -0.00016 0.00005 0.00027 -0.00151 -0.00154 -0.00152 -0.00060 -0.00078 -0.00096 -0.00083 -0.00100 -0.00118 -0.00101 -0.00119 -0.00137 -0.00088 -0.00075 -0.00073 -0.00060 -0.00076 -0.00063 0.00053 0.00076 0.00058 0.00080 0.00083 0.00105 0.00054 0.00068 0.00022 0.00043 0.00056 0.00010 0.00011 0.00025 -0.00021 -0.00087 -0.00051 -0.00108 -0.00078 -0.00042 -0.00098 -0.00059 -0.00022 -0.00079 -0.00138 -0.00156 -0.00159 -0.00135 -0.00153 -0.00156 -0.00123 -0.00142 -0.00144 0.00023 0.00018 0.00012 0.00031 0.00025 0.00019 0.00011 0.00006 0.00000 3.57073 3.56950 3.28401 3.27301 3.00515 3.63820 2.79786 2.81661 2.63006 2.83736 2.60990 2.83647 2.36423 2.37598 2.90635 2.87573 2.08536 2.87256 2.09014 2.08370 2.86331 2.09227 2.08886 2.88228 2.08443 2.08576 2.88085 2.08782 2.08820 2.08082 2.07754 2.07667 2.07528 2.89227 2.08647 2.08101 2.08494 2.08537 2.08858 2.08444 2.08419 2.08975 1.77867 2.03168 1.80599 1.97683 1.84129 2.00362 2.07534 2.13000 2.02116 2.03860 1.90027 1.95302 1.79605 1.94635 1.95200 1.91128 1.94906 1.91331 1.94334 1.90059 1.90237 1.85225 2.16376 1.92715 2.19199 2.16699 1.93217 2.18395 1.87575 1.88305 1.92688 1.92013 1.95552 1.90117 1.79777 1.92789 1.91631 1.95864 1.94624 1.91423 1.87140 1.87963 1.88475 1.96609 1.97080 1.88748 1.94611 1.84439 1.84377 1.93513 1.95321 1.93641 1.88684 1.85596 1.85928 1.95407 1.96472 1.93634 1.91702 1.89369 1.80674 1.95143 1.96275 1.92574 1.93674 1.94785 1.90986 1.89557 1.88870 1.88341 1.93598 1.93599 1.91359 1.89217 1.89144 1.89356 -2.30281 -0.14314 2.07183 -0.15215 -2.34837 1.72924 -2.11224 2.01150 -0.03882 2.30939 0.14995 -1.90037 0.12032 -2.03913 2.19374 2.72015 -1.49310 0.58263 3.11180 1.01689 -1.09638 -0.03570 3.13058 -3.09846 1.06464 -0.96988 -0.10848 3.04574 -1.49118 0.64670 2.69253 1.10215 -3.07311 -1.02888 -3.01762 -0.90969 1.13453 -0.87075 1.23718 -3.00178 -1.36994 1.79683 2.77992 -0.33650 0.60998 -2.50644 -3.02608 0.12829 1.14178 -1.98704 -0.87166 2.28271 -1.21778 3.01542 0.84320 3.01951 0.96953 -1.20269 0.90190 -1.14808 2.96288 3.02251 0.98384 -1.21181 -1.18707 3.05745 0.86180 0.96848 -1.07019 3.01734 -1.01500 1.10182 -3.09800 1.04981 -3.11656 -1.03319 -3.08884 -0.97202 1.11135 -1.01406 1.08986 -3.10238 -3.11736 -1.01344 1.07752 0.98799 3.09192 -1.10032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000028 0.006965 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.529436e-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 1 2 3 3 3 3 4 5 7 7 8 8 9 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 18 19 4 5 6 11 15 16 13 17 14 20 13 14 12 13 23 14 24 25 18 26 27 19 28 29 21 30 31 32 33 34 35 22 36 37 38 39 40 41 42 43 1.8893 1.8886 1.7378 1.7318 1.5905 1.9253 1.4805 1.4904 1.3918 1.5015 1.3812 1.501 1.2511 1.2573 1.538 1.5216 1.1035 1.5201 1.106 1.1026 1.5153 1.1072 1.1054 1.5253 1.103 1.1037 1.5245 1.1048 1.105 1.1011 1.0994 1.0989 1.0982 1.5305 1.1041 1.1012 1.1033 1.1035 1.1052 1.103 1.1029 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 4 4 4 5 5 6 3 3 13 14 3 3 3 12 12 13 11 11 11 14 14 24 7 7 9 8 8 10 4 4 4 18 18 26 5 5 5 19 19 28 7 7 7 21 21 30 1 1 1 15 15 32 2 2 2 16 16 34 8 8 8 22 22 36 17 17 17 38 38 39 20 20 20 41 41 42 3 3 3 3 3 3 4 5 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 11 6 11 11 15 16 17 20 12 13 23 13 23 23 14 24 25 24 25 25 9 11 11 10 12 12 18 26 27 26 27 27 19 28 29 28 29 29 21 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 22 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 101.9344 116.4081 103.4626 113.2544 105.5186 114.7818 118.9026 122.0577 115.803 116.7994 108.8739 111.9046 102.8945 111.5312 111.8279 109.5158 111.6641 109.6244 111.3413 108.9084 108.9886 106.1363 123.9713 110.4164 125.5958 124.1583 110.7025 125.135 107.4972 107.878 110.4062 110.0052 112.0472 108.918 103.0009 110.4573 109.8138 112.2218 111.5074 109.6711 107.2267 107.6958 107.9924 112.64 112.92 108.1443 111.5161 105.6801 105.651 110.8662 111.9054 110.9358 108.1332 106.3526 106.5321 111.9399 112.5558 110.9402 109.8433 108.5019 103.524 111.8059 112.4516 110.333 110.9578 111.6112 109.4232 108.6176 108.2115 107.9107 110.9187 110.9288 109.6343 108.4157 108.3722 108.4967 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 11 4 6 11 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 17 17 13 13 13 20 20 14 14 14 3 3 3 13 13 13 23 23 23 3 3 12 12 23 23 11 11 24 24 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 36 36 36 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 16 16 16 13 13 17 17 17 14 14 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 15 15 16 16 16 12 13 23 12 13 23 12 13 23 18 26 27 19 28 29 9 11 21 30 31 10 12 22 36 37 14 24 25 14 24 25 14 24 25 7 9 7 9 7 9 8 10 8 10 8 10 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -131.8703 -8.1245 118.7524 -8.7453 -134.5915 99.0518 -120.9616 115.2929 -2.1863 132.3508 8.6054 -108.8738 6.9348 -116.8107 125.7102 155.7679 -85.6388 33.2739 178.3443 58.318 -62.7657 -2.0254 179.3815 -177.5254 61.0106 -55.5604 -6.2183 174.4926 -85.3517 37.1413 154.3576 63.1834 -176.0312 -58.8955 -172.8495 -52.0641 65.0716 -49.8323 70.9531 -171.9112 -78.4413 102.9936 159.3196 -19.2455 34.9928 -143.5723 -173.412 7.3073 65.3859 -113.8947 -49.9898 130.7295 -69.8048 172.7321 48.2994 172.9806 55.5175 -68.9152 51.6685 -65.7946 169.7727 173.2269 56.3992 -69.3699 -67.9695 175.2028 49.4337 55.5232 -61.3045 172.9264 -58.076 63.2194 -177.4113 60.2267 -178.4779 -59.1086 -176.9067 -55.6113 63.758 -58.1148 62.434 -177.76 -178.6289 -58.0801 61.7259 56.6015 177.1504 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.0039609999999 AuxInfo=1/0/N:22,21,20,17,18,19,15,16,12,11,14,13,1,2,10,9,6,8,7,4,5,3/E:(5,6)(7,8)(13,14)(20,21)/CRV:11.3,12.3,15.1,16.1,17.1,22.4/rA:43ClClP4OOO1OOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s3;s11;s7s9s11;s8s10s12;s4;s5;s7;s1s15;s2s16;s8;s17;s20;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.074874 0.000000 4.243797 5.222969 0.000000 2.960298 5.330019 1.653963 0.000000 4.392049 3.789343 1.641310 2.538357 0.000000 4.784033 6.405079 1.471968 2.683439 2.619840 0.000000 6.357829 4.029875 3.403663 3.885098 3.170260 4.689663 0.000000 7.833157 9.287431 4.615913 5.198035 6.095226 4.373130 5.778362 0.000000 7.529413 5.342605 3.582690 4.818482 3.533616 4.270274 2.260541 5.085178 0.000000 5.775100 8.070973 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0.16482 0.16469 0.16508 0.57807 0.59808 0.58421 0.19412 0.32912 0.15714 1.13230 0.85946 0.92446 0.96907 1.07081 1.22650 1.15994 0.32330 0.44452 0.43303 1.13232 0.85941 0.92823 0.96731 1.07226 1.24691 1.13302 0.33147 0.45757 0.40139 1.13251 0.85916 0.95389 1.00944 1.12528 1.19896 1.08056 0.40710 0.47827 0.35592 1.13236 0.85929 0.94736 0.89823 1.02753 1.23794 1.17153 0.19827 0.44842 0.35690 1.13234 0.85931 0.94876 0.88504 1.02370 1.17706 1.24257 0.18444 0.35183 0.44248 1.13245 0.85921 0.97531 0.83323 1.26093 1.03678 1.11288 0.37894 0.29647 0.29565 1.13241 0.85926 0.96801 0.84206 1.26720 1.10837 1.04776 0.40143 0.29421 0.31631 1.17419 0.81395 0.69889 0.78122 0.87471 0.86979 0.93703 0.10131 0.10194 0.26260 1.17419 0.81417 0.71827 0.68247 0.84425 0.91972 0.93569 0.08977 0.18443 0.20387 1.17451 0.81385 0.80054 0.20121 0.89742 0.79168 0.80003 0.03844 0.12552 0.07429 1.17456 0.81392 0.80771 0.21253 0.90242 0.79402 0.77547 0.03668 0.07168 0.12277 1.17440 0.81420 0.74559 0.60882 0.72655 0.90832 0.95810 0.05608 0.08508 0.13553 1.17441 0.81409 0.74829 0.62875 0.84783 0.93733 0.80284 0.03515 0.15364 0.07709 1.17442 0.81418 0.75210 0.60456 0.67257 0.96678 0.94741 0.03299 0.18127 0.09273 1.17435 0.81411 0.72992 0.77574 0.88883 0.82592 0.92282 0.20155 0.11311 0.16901 1.17435 0.81411 0.73197 0.78460 0.78467 0.97539 0.87584 0.06075 0.27664 0.15063 1.17442 0.81419 0.75294 0.59485 0.67278 0.96461 0.95094 0.04236 0.16416 0.13408 1.17419 0.81434 0.72676 0.67761 0.92776 0.93898 0.86766 0.20924 0.22053 0.12821 1.17419 0.81439 0.72812 0.66943 0.91724 0.91382 0.90546 0.19487 0.18754 0.17307 0.48936 0.16692 0.49741 0.22479 0.49146 0.19677 0.50198 0.22300 0.50671 0.23717 0.50623 0.21775 0.50541 0.22104 0.51251 0.25047 0.51247 0.24927 0.50723 0.23157 0.50445 0.21938 0.50043 0.20373 0.50913 0.21182 0.51167 0.26254 0.51440 0.26089 0.51015 0.26213 0.50934 0.25299 0.51029 0.27283 0.50905 0.25311 0.50983 0.24098 0.51034 0.26529 2.8794 -1.6872 3.4858 4.8258 -134.3162 -153.9126 -158.9441 -3.0541 0.5853 -3.3681 14.7414 -4.8550 -9.8864 -3.0541 0.5853 -3.3681 173.5429 -144.7129 6.0306 47.0480 -87.2873 -4.5483 15.7600 -35.7431 0.4913 33.8174 -6936.8397 -4743.5923 -1083.9579 590.9156 319.1322 521.9511 -370.0631 392.9434 -241.8329 -1799.2574 -1372.7412 -940.4312 -125.4256 151.0154 208.4238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.0039609999999 AuxInfo=1/0/N:22,21,20,17,18,19,15,16,12,11,14,13,1,2,10,9,6,8,7,4,5,3/E:(5,6)(7,8)(13,14)(20,21)/CRV:11.3,12.3,15.1,16.1,17.1,22.4/rA:43ClClP4OOO1OOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s3;s11;s7s9s11;s8s10s12;s4;s5;s7;s1s15;s2s16;s8;s17;s20;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538493 0.000000 4.511085 5.584753 0.000000 3.226447 5.512327 1.737828 0.000000 4.627394 4.062154 1.731808 2.695166 0.000000 5.022619 6.715613 1.590457 2.829875 2.775542 0.000000 6.562765 5.002319 3.374368 3.911340 3.087713 4.796326 0.000000 7.997433 9.875086 4.390716 5.188002 5.939370 3.898540 6.057815 0.000000 7.924450 6.497502 3.721882 5.020150 3.674071 4.517073 2.334181 5.148792 0.000000 6.009970 8.453059 3.153004 3.237900 4.856227 3.226924 5.061031 2.332050 5.113876 0.000000 6.055026 6.393256 1.925291 2.878312 2.913771 2.967041 2.393764 3.744035 2.469131 2.844099 0.000000 7.084863 7.816121 2.826296 3.936902 4.062541 3.094468 3.722006 2.388033 2.872931 2.468026 1.538002 0.000000 6.863194 5.873365 2.864938 3.909468 2.976361 3.987518 1.391838 4.916834 1.251077 4.342446 1.521616 2.529534 0.000000 6.857801 8.644845 3.225148 3.898620 4.826400 3.123082 4.879294 1.381178 4.380378 1.257279 2.530259 1.520078 3.876872 0.000000 2.822349 6.625511 2.774727 1.480531 3.922638 3.169236 5.352921 5.275188 6.289950 3.213569 3.992489 4.681045 5.232782 4.156537 0.000000 4.062279 2.772467 2.821386 2.923739 1.490362 4.031090 3.319004 7.159306 4.632012 5.739124 3.873418 5.243290 3.791732 5.933620 4.161001 0.000000 7.647002 4.887811 4.690860 5.286609 3.991966 6.040621 1.501463 7.332529 2.762713 6.528867 3.788493 4.955351 2.451712 6.246022 6.755994 4.003754 0.000000 1.889326 6.554860 4.014899 2.416008 4.770336 4.565173 6.121015 6.721036 7.430731 4.548351 5.206760 6.073365 6.292845 5.583070 1.515289 4.540964 7.420997 0.000000 5.151665 1.888631 4.037477 4.424434 2.360192 5.028929 4.009650 8.276702 5.048781 7.097731 4.969502 6.261296 4.511572 7.135932 5.611184 1.525295 4.176635 5.940602 0.000000 8.262616 10.881053 5.312219 5.811192 6.966300 4.622962 7.333421 1.500984 6.611412 2.782979 4.976444 3.787466 6.282365 2.455610 5.510949 8.117628 8.680553 6.863570 9.321622 0.000000 7.551617 4.342910 5.476969 5.652521 4.648537 6.962750 2.436039 8.477433 4.252780 7.347742 4.814130 6.146832 3.726078 7.282855 7.095475 4.148885 1.524505 7.461382 4.250149 9.735576 0.000000 7.872465 10.832023 5.302135 5.839988 6.890186 4.233360 7.883211 2.480946 7.154847 3.383129 5.492850 4.451542 6.825984 3.208046 5.331237 8.072585 9.243433 6.674491 9.216793 1.530527 10.288087 0.000000 5.825025 6.527410 2.423371 2.648883 3.470669 3.620899 2.490938 4.059127 3.267397 2.648162 1.103516 2.201206 2.157532 2.734160 3.711503 4.087977 3.963153 4.761138 5.344566 5.124398 4.721360 5.776507 0.000000 8.027110 8.425231 3.821418 4.821104 4.898851 4.194453 3.877496 2.690636 2.826319 3.129588 2.175169 1.106026 2.714086 2.150248 5.611886 5.997062 4.946049 6.942087 6.947758 4.129311 6.186808 5.062537 2.611418 0.000000 7.424878 7.921222 3.000794 4.440990 4.030728 2.865145 4.175528 2.574383 2.812092 3.211827 2.194435 1.102627 2.841023 2.148755 5.163017 5.388320 5.252321 6.610284 6.221684 3.989286 6.560344 4.396142 3.115753 1.765489 0.000000 3.807109 7.534795 3.202892 2.103384 4.628801 3.494455 5.591708 4.654928 6.404361 2.469384 3.967386 4.404986 5.360519 3.598086 1.107166 5.005860 7.063462 2.160972 6.489937 4.741142 7.476695 4.734880 3.546828 5.242060 5.020578 0.000000 2.964162 6.882532 2.841506 2.134266 3.953246 2.692334 5.894485 5.237683 6.524177 3.515116 4.362367 4.857848 5.599447 4.293478 1.105384 4.392615 7.264703 2.185280 5.707259 5.388971 7.724204 4.914577 4.336842 5.886364 5.121663 1.800352 0.000000 3.019229 3.048168 3.072693 2.706436 2.141724 4.103818 4.233814 7.428216 5.577992 5.815733 4.450021 5.759201 4.664855 6.199306 3.648598 1.103029 5.032221 3.775880 2.194488 8.214691 5.048971 8.041468 4.542020 6.606245 5.940298 4.627691 3.834819 0.000000 4.395745 2.920328 3.096206 2.931163 2.134150 4.550732 2.655480 7.187530 4.445815 5.642479 3.656324 5.155790 3.466272 5.886205 4.294153 1.103741 3.351202 4.589845 2.186140 8.186486 3.288213 8.334728 3.638102 5.767877 5.491474 4.997147 4.775630 1.804040 0.000000 8.592493 5.968143 5.353658 6.027869 4.873233 6.619741 2.117431 7.355494 2.719830 6.788869 4.111177 5.033649 2.714499 6.381539 7.461180 5.047594 1.104833 8.208816 5.243987 8.752446 2.200340 9.457265 4.274398 4.781324 5.350348 7.636781 7.988622 6.068342 4.390165 0.000000 7.776535 4.582770 4.717031 5.556290 3.733127 5.914454 2.121421 7.550277 2.674321 6.915469 4.086553 5.170288 2.679729 6.535314 7.024885 3.855483 1.105012 7.747564 3.692360 8.928996 2.203925 9.355144 4.508714 5.263324 5.239527 7.436645 7.383988 4.949778 3.479542 1.789436 0.000000 2.430340 7.569960 4.892274 3.386698 5.769424 5.200235 7.154501 7.075981 8.372930 4.946359 6.067137 6.766480 7.253898 6.064846 2.167303 5.606794 8.485956 1.101129 6.977412 6.985117 8.536785 6.700508 5.604009 7.634531 7.300256 2.481117 2.576351 4.798055 5.690157 9.242600 8.823381 0.000000 2.428771 6.391353 4.329262 2.595697 4.989783 5.177419 5.816635 7.050707 7.392218 4.769088 5.208551 6.213251 6.185625 5.824127 2.178938 4.565022 7.065711 1.099391 5.987816 7.284644 6.942850 7.305138 4.577693 6.963173 6.879980 2.582375 3.102322 3.902087 4.357971 7.828140 7.520775 1.812808 0.000000 6.126282 2.437874 4.263334 4.932410 2.582185 5.271236 3.599239 8.218344 4.393188 7.262636 4.832321 6.064370 4.066134 7.131427 6.237649 2.187853 3.473260 6.725968 1.098919 9.388639 3.732630 9.387850 5.313391 6.625256 5.963599 7.011289 6.357266 3.113344 2.562517 4.480574 2.794188 7.786062 6.725136 0.000000 5.189032 2.439944 4.350958 4.841591 2.703008 5.029383 4.927260 8.560466 5.654073 7.488581 5.554346 6.707606 5.220561 7.506406 5.849240 2.194905 5.144207 6.190531 1.098193 9.537968 5.322643 9.261198 6.034401 7.483737 6.526545 6.798204 5.744491 2.512243 3.110992 6.174981 4.545324 7.153297 6.409851 1.810048 0.000000 7.931227 10.856013 5.392723 5.564942 7.108215 4.927412 7.320717 2.126925 6.927983 2.449009 5.033844 4.060339 6.426162 2.584436 5.144257 8.110275 8.726315 6.369894 9.421775 1.104105 9.650379 2.194768 4.942556 4.379700 4.516354 4.227030 5.186915 8.135084 8.080602 8.820793 9.090652 6.415758 6.704948 9.556990 9.709471 0.000000 9.362856 11.833345 6.278656 6.857501 7.889819 5.581299 8.064091 2.058822 7.145263 3.759274 5.760688 4.430278 6.953648 3.273609 6.603855 9.084595 9.344434 7.947339 10.245251 1.101231 10.462315 2.200588 5.932994 4.551136 4.561112 5.812296 6.487695 9.240257 9.128628 9.307259 9.594730 8.051687 8.336710 10.239949 10.470500 1.810175 0.000000 7.610728 5.029921 5.724970 5.659775 5.175709 7.268532 2.672652 8.448141 4.683774 7.184085 4.896670 6.215962 4.005730 7.224913 7.033193 4.653853 2.178212 7.318601 5.026703 9.641945 1.103298 10.305452 4.564461 6.175941 6.794996 7.298570 7.787598 5.431494 3.646899 2.560128 3.116345 8.351799 6.672316 4.654761 6.119296 9.445038 10.355763 0.000000 6.748190 3.286553 5.200749 5.232401 4.176895 6.693822 2.725221 8.675182 4.682578 7.372606 4.935024 6.379863 4.025257 7.422195 6.646627 3.385466 2.186570 6.876273 3.409939 9.864269 1.103519 10.275201 4.850578 6.602010 6.754917 7.167039 7.240695 4.209699 2.552421 3.120215 2.546479 7.964155 6.388670 3.082479 4.498540 9.763206 10.673234 1.792318 0.000000 8.510942 4.710389 6.482396 6.731227 5.531115 7.922527 3.404401 9.414132 4.888291 8.398882 5.797587 7.058080 4.581293 8.267460 8.179179 5.007991 2.160164 8.519359 4.832279 10.716548 1.105241 11.283623 5.765513 7.022173 7.402961 8.578645 8.781499 5.924981 4.234980 2.530797 2.564697 9.598741 7.992128 4.192175 5.860287 10.667238 11.404440 1.789139 1.785912 0.000000 8.414328 11.001715 5.537631 6.350493 6.986868 4.302108 8.096854 2.727981 7.083372 4.088051 5.741456 4.593420 6.931905 3.625791 5.985937 8.281102 9.369517 7.387331 9.290164 2.182837 10.516108 1.103048 6.209736 5.186070 4.275448 5.527912 5.461847 8.324464 8.628258 9.558427 9.367449 7.488274 8.057175 9.388393 9.259367 3.110328 2.538040 10.632821 10.520169 11.463132 0.000000 6.795976 9.933071 4.496995 4.926504 6.076700 3.398515 7.340037 2.762748 6.839406 2.928106 4.995288 4.216795 6.382313 3.004451 4.333096 7.189177 8.734066 5.670124 8.360452 2.182855 9.693033 1.102903 5.260492 5.014625 4.201814 3.840940 3.838618 7.072905 7.501408 9.064602 8.829325 5.713249 6.366276 8.621807 8.376697 2.538864 3.112970 9.734605 9.582007 10.712876 1.789344 0.000000 8.352755 11.717081 6.243550 6.600062 7.846205 5.165049 8.889715 3.439886 8.244726 4.165701 6.504008 5.503264 7.877792 4.176891 5.892704 8.966145 10.278081 7.108223 10.145658 2.168597 11.275516 1.105838 6.696816 6.075966 5.496956 5.235227 5.452398 8.844495 9.232683 10.500156 10.417380 6.966288 7.773391 10.377288 10.160237 2.543737 2.560151 11.249570 11.237853 12.290145 1.791236 1.792520 0.000000 0.2482002 0.1409643 0.1010935 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= 264 264 264 265 265 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 17391 NPrTT= 84777 LenC2= 14403 LenP2D= 42252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.65D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2255.66747842705 -2255.44620911715 0.221269309901 -2256.01266150456 -0.566452387407 -2256.14918889133 -0.136527386769 -2256.28896626148 -0.139777370154 -2256.29922058261 -0.010254321131 -2256.30158364567 -0.002363063059 -2256.30230060264 -0.000716956970 -2256.30232152410 -0.000020921459 -2256.30239061670 -0.000069092601 -2256.30238442268 0.000006194023 -2256.30239301454 -0.000008591858 -2256.30239296372 0.000000050816 -2256.30239306154 -0.000000097822 -2256.30239307137 -0.000000009825 -2256.30239307188 -0.000000000515 -2256.30239307189 -0.000000000007 -2256.30239307191 -0.000000000015 -2256.30239307 18 2.249866533570e+03 -1.043115283991e+04 3.373876106489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. 1.13284194e+00 -6.63804160e-01 1.37141042e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 15 8 8 8 8 8 8 8 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 1 -0.021574827 0.030811159 -0.009463224 -0.033025286 -0.002167409 0.021001542 -0.049408076 -0.044066594 0.079190142 0.008605122 0.013785660 0.018159118 -0.024044467 0.007331206 -0.012189746 0.077871972 0.004031841 -0.103249792 0.005068221 0.008699968 0.012971958 -0.007861600 -0.014030662 -0.010056691 -0.015367398 -0.039613847 -0.053165426 0.013779491 0.051842952 0.038184057 0.012994473 -0.000049707 0.008688794 -0.005422269 -0.015419061 -0.013340724 0.010199305 0.025570352 0.039097486 -0.017195639 -0.043410448 -0.032295620 0.015606398 0.003565977 0.016620240 -0.009934223 0.010238467 0.004749186 -0.001091382 -0.000807740 0.001035810 0.025284412 -0.018199761 0.014930804 0.013635716 0.009790123 -0.025258290 0.003013779 -0.010658146 0.002861195 -0.007095447 0.002173454 0.007210957 0.004924627 0.008201360 -0.005605366 -0.004685506 0.001987765 -0.016136463 0.003880379 0.007332936 0.002148713 0.000524016 0.002683530 0.010567207 -0.001187657 0.007073036 -0.002311882 -0.000117255 -0.000322702 0.003040397 -0.003722406 -0.004547712 -0.000649125 -0.000843939 0.006700660 -0.003551473 -0.002484764 0.000324010 -0.000689622 -0.004337914 -0.003041452 0.000740209 -0.001917809 -0.001507797 -0.001574816 0.002925898 -0.000405265 -0.005701599 0.002372626 0.002147566 0.009092259 0.000430260 -0.003098459 0.001891612 0.002938380 -0.000158405 0.000092465 0.006337842 0.003805060 0.002541367 0.002370499 -0.004219539 0.000525792 -0.000230899 0.002243695 -0.001661791 -0.004989272 -0.001507050 -0.000184298 -0.000874371 -0.003634841 -0.002397953 -0.000849865 0.001977846 0.002303209 0.005498856 -0.001452022 0.001839382 0.103249792 0.020051325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2256.35608998412 -2256.35612044154 -0.000030457426 -2256.35611720510 0.000003236442 -2256.35630235912 -0.000185154020 -2256.35630358030 -0.000001221182 -2256.35630295813 0.000000622171 -2256.35630392680 -0.000000968666 -2256.35630399688 -0.000000070076 -2256.35630400041 -0.000000003536 -2256.35630400091 -0.000000000494 -2256.35630400099 -0.000000000087 -2256.35630400093 0.000000000067 -2256.35630400 12 2.248108793299e+03 -1.029184368165e+04 3.305568359351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694465 -100.691368 -76.503692 -18.822770 -18.817245 -18.799539 -18.797049 -18.778870 -18.775207 -18.752024 -10.050333 -10.045766 -9.971548 -9.969663 -9.967068 -9.965685 -9.965037 -9.962009 -9.961108 -9.938391 -9.904128 -9.897130 -9.173009 -9.169987 -6.998823 -6.995789 -6.985151 -6.984920 -6.982173 -6.981880 -6.473927 -4.691127 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0.191274 0.196433 0.199215 0.206146 0.216496 0.227442 0.238480 0.242564 0.245358 0.249566 0.255078 0.258381 0.261323 0.265730 0.272204 0.281701 0.284544 0.293082 0.296900 0.301094 0.306672 0.315513 0.319759 0.326505 0.337424 0.344582 0.346974 0.358747 0.370703 0.378724 0.387508 0.401540 0.406955 0.415804 0.420279 0.424406 0.443245 0.447789 0.459749 0.467877 0.474913 0.491433 0.495676 0.515726 0.530360 0.544431 0.553370 0.576206 0.599635 0.602320 0.641657 0.646651 0.659227 0.681423 0.690914 0.698576 0.704358 0.709178 0.716763 0.731827 0.751059 0.759088 0.762100 0.788697 0.797410 0.807982 0.824547 0.843618 0.846102 0.854906 0.862435 0.873552 0.885146 0.888446 0.897793 0.904904 0.911101 0.928624 0.936718 0.957293 0.965545 0.974002 0.988628 1.000450 1.014056 1.025428 1.029190 1.043099 1.059383 1.068386 1.073678 1.078939 1.083308 1.085019 1.090643 1.112583 1.115196 1.126580 1.135571 1.141689 1.169632 1.189789 1.202561 1.216050 1.231154 1.261046 1.271156 1.287155 1.328908 1.400644 1.523232 1.578060 1.645411 1.687347 1.718745 1.745158 1.769183 4.681865 4.730533 4.818562 5.897728 5.903113 5.905617 5.916399 5.919084 5.936964 6.312302 8.642430 8.656194 22.375559 22.430935 22.448321 22.473252 22.482153 22.484890 22.581176 22.583991 22.591020 22.608744 22.613891 22.661114 41.435170 41.484311 41.496099 41.501189 41.524497 41.546112 41.549730 166.682617 217.512837 217.527538 137.017178 137.017159 106.132913 29.115523 29.115515 29.117695 29.117651 29.116880 29.116773 29.118717 15.956589 15.957133 15.959286 15.959656 15.957431 15.959181 15.959609 15.957215 15.954170 15.955195 15.956333 15.956775 21.398462 21.398363 20.479853 20.479741 20.497591 20.497929 20.497396 20.497840 15.607797 14.673838 14.669981 14.677054 2.481913 2.488113 2.487038 2.811976 2.807126 2.646615 2.804026 2.314566 2.404125 1.629895 1.553403 1.571988 2.184426 2.227424 1.666535 1.695349 1.906439 1.659725 1.686254 1.757856 1.736833 1.718251 1.470036 1.448215 1.364785 1.132973 1.482556 1.366744 1.160127 1.698064 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2.301592 3.293566 2.162571 2.174675 2.288980 2.289328 2.533865 2.385200 3.016071 3.024755 2.532995 2.553645 2.840215 2.710166 2.809581 3.086496 3.084625 3.069175 2.683975 3.002219 2.606992 2.799920 2.704585 2.708367 2.753059 2.867196 2.740594 2.857737 2.932090 2.913378 2.833344 2.895319 2.959789 2.714766 2.889093 2.931637 3.013588 2.931506 2.861589 3.022389 3.037743 3.009810 2.958909 2.932070 2.843834 2.864202 2.929809 3.021019 2.776278 2.759913 2.881811 2.807557 2.647774 2.691232 2.688267 2.695991 3.000225 2.870680 2.912608 2.838052 2.987025 2.830831 2.811160 2.939819 2.828551 2.855525 2.900164 2.783326 3.076407 3.225625 4.660438 4.929938 5.105321 5.059625 5.298036 5.350763 5.415858 11.505914 11.454469 11.510088 16.522970 16.540593 16.524606 16.559510 16.566742 16.517234 25.457657 34.751871 34.755921 57.405235 57.404413 57.406731 57.405641 57.405091 57.404731 57.381058 57.391717 57.388222 57.380833 57.383794 57.381934 105.851864 105.850014 105.848869 105.848399 105.843705 105.840338 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22404 0.97392 1.01246 1.08200 0.92813 1.79642 1.79198 1.79896 0.22825 0.22857 0.22806 0.83791 0.78161 0.87021 0.85276 0.77700 0.90629 0.74383 1.22404 0.97394 1.01247 1.08223 0.92913 1.79461 1.79679 1.79590 0.22850 0.22827 0.22828 0.81355 0.84218 0.83155 0.83754 0.86251 0.84281 0.74230 1.22722 0.95543 1.02523 1.03860 0.31069 1.82859 1.83024 1.82911 0.16537 0.16540 0.16555 0.54695 0.56691 0.54999 0.20971 0.34201 0.18263 1.13241 0.85941 0.93337 0.96871 1.07957 1.19349 1.13109 0.34434 0.44205 0.44552 1.13242 0.85939 0.93376 0.96718 1.04164 1.18525 1.17509 0.36086 0.42217 0.45311 1.13272 0.85905 0.96474 1.02057 1.07121 1.19895 1.04187 0.41742 0.49870 0.39493 1.13242 0.85924 0.95117 0.90927 1.00724 1.22030 1.18261 0.19309 0.43116 0.38598 1.13241 0.85927 0.95234 0.89875 0.99848 1.19847 1.21864 0.17528 0.39823 0.41975 1.13255 0.85913 0.97870 0.85590 1.27973 1.02917 1.06395 0.40459 0.29991 0.31007 1.13250 0.85919 0.97007 0.86880 1.29158 1.04952 1.04444 0.43126 0.29890 0.32422 1.17426 0.81395 0.70327 0.78910 0.86799 0.84117 0.94522 0.11334 0.11159 0.24794 1.17421 0.81417 0.72357 0.66152 0.83642 0.90539 0.95452 0.08512 0.15920 0.22412 1.17462 0.81391 0.80092 0.23496 0.87984 0.78261 0.77692 0.03679 0.10747 0.09119 1.17465 0.81394 0.80696 0.24229 0.89173 0.77572 0.76090 0.03962 0.09021 0.10811 1.17442 0.81424 0.74948 0.59210 0.74073 0.87609 0.96880 0.06411 0.05198 0.15057 1.17446 0.81416 0.75257 0.60445 0.82981 0.86652 0.87427 0.03367 0.12064 0.10974 1.17445 0.81420 0.75114 0.60666 0.66256 0.94937 0.95983 0.03220 0.14834 0.12877 1.17445 0.81410 0.73395 0.77668 0.89005 0.80177 0.90162 0.19534 0.10536 0.17202 1.17446 0.81406 0.73562 0.78091 0.81929 0.89652 0.87002 0.10918 0.22145 0.15988 1.17446 0.81418 0.75206 0.61030 0.65905 0.94812 0.96319 0.06388 0.14891 0.13270 1.17420 0.81436 0.72464 0.69370 0.91193 0.91651 0.89621 0.18765 0.19345 0.16730 1.17422 0.81441 0.72791 0.67656 0.92287 0.89923 0.89841 0.19937 0.17497 0.16861 0.49820 0.14525 0.50248 0.22443 0.50026 0.19033 0.50677 0.23617 0.50723 0.23872 0.50892 0.22604 0.51147 0.24869 0.51301 0.25030 0.51259 0.25724 0.50748 0.23236 0.50713 0.21494 0.50997 0.22035 0.50930 0.20326 0.51082 0.25775 0.51565 0.25724 0.50822 0.26061 0.50836 0.25136 0.50643 0.27453 0.50811 0.25671 0.50726 0.23631 0.50679 0.27936 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 Cl Cl P O O O O O O O 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 H -0.062406 -0.068150 1.318072 -0.529954 -0.530867 -0.600151 -0.272468 -0.251614 -0.213702 -0.270483 -0.607824 -0.538249 0.300777 0.295888 -0.182523 -0.180303 -0.227526 -0.565329 -0.581398 -0.266836 -0.679945 -0.656548 0.356543 0.273088 0.309404 0.257054 0.254051 0.265033 0.239838 0.236689 0.230163 0.260157 0.277928 0.269676 0.287440 0.231424 0.227113 0.231174 0.240274 0.219039 0.235175 0.256431 0.213844 0.00000 8.93190010e-01 -1.08848860e+00 1.31863414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2703 -2.7667 3.3516 4.9033 -128.4657 -162.6259 -155.0599 4.3695 0.1522 -4.0404 20.2515 -13.9087 -6.3427 4.3695 0.1522 -4.0404 130.9962 -177.2440 -23.7069 62.0544 -108.7036 -10.8877 5.2701 -29.9404 -5.8504 39.8075 -6704.8193 -5418.8941 -1101.3096 826.6294 240.5328 747.9060 -496.6700 399.2774 -341.6906 -2034.5637 -1358.9460 -1010.0970 -109.0600 136.3884 256.6329 0 -2256.356304 6.048E-9 5.037E-5 15.0564834,-10.3408113,-4.7156721,3.2486263,0.1131543,-3.0039589 C01 [X(C12H21Cl2O7P1)] 0.89319 -1.0884886 1.3186341 @ -0.000028202 0.000023677 -0.000017840 -0.000021589 0.000027726 0.000029820 0.000322644 -0.000106289 -0.000179206 -0.000086180 0.000075039 -0.000056591 -0.000109628 0.000006064 -0.000008848 -0.000160911 0.000012298 0.000213901 0.000000932 -0.000018884 0.000014653 0.000012457 0.000005387 0.000000538 -0.000014904 -0.000033217 -0.000032610 0.000034019 0.000024416 0.000035204 0.000041830 0.000056474 0.000021878 -0.000023720 0.000033714 0.000015995 -0.000037894 0.000032129 0.000011858 -0.000022950 -0.000058534 -0.000065006 0.000103320 0.000017568 0.000029150 -0.000055161 0.000038716 0.000062260 -0.000011429 0.000028414 -0.000011545 0.000014218 -0.000093618 0.000004907 0.000088639 -0.000052575 -0.000037227 0.000000978 -0.000002351 0.000009452 -0.000007065 -0.000037661 -0.000013457 -0.000003887 -0.000013185 -0.000012706 -0.000015936 0.000007614 0.000012980 0.000000516 -0.000014998 -0.000005689 0.000000651 -0.000018847 -0.000019176 -0.000001529 -0.000010519 0.000013327 -0.000028488 0.000015438 0.000002140 0.000011694 0.000013195 -0.000016191 0.000016935 -0.000008530 -0.000002716 0.000014161 -0.000002243 0.000010622 -0.000004411 -0.000007579 0.000000649 0.000003465 0.000004309 -0.000011970 -0.000011300 0.000005788 -0.000006421 -0.000023398 0.000012420 -0.000010536 -0.000006622 0.000010401 -0.000002184 -0.000005991 0.000002632 0.000001758 -0.000012098 -0.000004731 0.000004182 -0.000003984 0.000013028 0.000011648 0.000021550 0.000001971 0.000011549 0.000008682 0.000012672 -0.000006442 -0.000002597 0.000007776 0.000005199 0.000002054 -0.000005969 0.000000403 0.000001129 0.000000865 -0.000007712 358.0039609999999 AuxInfo=1/0/N:22,21,20,17,18,19,15,16,12,11,14,13,1,2,10,9,6,8,7,4,5,3/E:(5,6)(7,8)(13,14)(20,21)/CRV:11.3,12.3,15.1,16.1,17.1,22.4/rA:43ClClP4OOO1OOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s3;s11;s7s9s11;s8s10s12;s4;s5;s7;s1s15;s2s16;s8;s17;s20;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227713 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H21Cl2O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.0039609999999 0 1 AuxInfo=1/0/N:22,21,20,17,18,19,15,16,12,11,14,13,1,2,10,9,6,8,7,4,5,3/E:(5,6)(7,8)(13,14)(20,21)/CRV:11.3,12.3,15.1,16.1,17.1,22.4/rA:43ClClP4OOO1OOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s3;s11;s7s9s11;s8s10s12;s4;s5;s7;s1s15;s2s16;s8;s17;s20;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24641.inp" -scrdir="/scratch/" chk=000227713-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227713 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 35 35 31 16 16 16 16 16 16 16 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 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000091 0.108948 0.026159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.826054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2481.8101723786 286 648 286 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.0039609999999 AuxInfo=1/0/N:22,21,20,17,18,19,15,16,12,11,14,13,1,2,10,9,6,8,7,4,5,3/E:(5,6)(7,8)(13,14)(20,21)/CRV:11.3,12.3,15.1,16.1,17.1,22.4/rA:43ClClP4OOO1OOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s3;s11;s7s9s11;s8s10s12;s4;s5;s7;s1s15;s2s16;s8;s17;s20;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538494 0.000000 4.511085 5.584753 0.000000 3.226447 5.512327 1.737828 0.000000 4.627395 4.062154 1.731808 2.695167 0.000000 5.022620 6.715614 1.590457 2.829876 2.775543 0.000000 6.562765 5.002319 3.374369 3.911340 3.087713 4.796327 0.000000 7.997433 9.875086 4.390716 5.188002 5.939369 3.898539 6.057816 0.000000 7.924451 6.497502 3.721883 5.020151 3.674071 4.517074 2.334181 5.148792 0.000000 6.009970 8.453059 3.153004 3.237900 4.856226 3.226924 5.061031 2.332050 5.113876 0.000000 6.055026 6.393256 1.925291 2.878311 2.913771 2.967041 2.393764 3.744035 2.469132 2.844099 0.000000 7.084862 7.816121 2.826296 3.936901 4.062540 3.094468 3.722006 2.388033 2.872932 2.468025 1.538002 0.000000 6.863195 5.873365 2.864938 3.909468 2.976361 3.987518 1.391839 4.916834 1.251077 4.342445 1.521616 2.529534 0.000000 6.857801 8.644845 3.225148 3.898620 4.826400 3.123082 4.879295 1.381177 4.380378 1.257280 2.530259 1.520077 3.876873 0.000000 2.822348 6.625511 2.774726 1.480531 3.922638 3.169236 5.352921 5.275187 6.289950 3.213568 3.992488 4.681045 5.232782 4.156537 0.000000 4.062280 2.772467 2.821386 2.923740 1.490363 4.031091 3.319004 7.159306 4.632012 5.739124 3.873418 5.243290 3.791732 5.933620 4.161001 0.000000 7.647003 4.887811 4.690861 5.286610 3.991966 6.040621 1.501464 7.332529 2.762713 6.528868 3.788493 4.955352 2.451712 6.246022 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4.059126 3.267397 2.648161 1.103516 2.201206 2.157532 2.734160 3.711504 4.087978 3.963153 4.761138 5.344566 5.124398 4.721360 5.776507 0.000000 8.027110 8.425231 3.821418 4.821104 4.898850 4.194453 3.877496 2.690636 2.826318 3.129588 2.175169 1.106026 2.714086 2.150248 5.611886 5.997062 4.946049 6.942087 6.947758 4.129311 6.186808 5.062537 2.611418 0.000000 7.424878 7.921222 3.000794 4.440991 4.030728 2.865145 4.175529 2.574383 2.812092 3.211826 2.194436 1.102627 2.841023 2.148754 5.163016 5.388320 5.252321 6.610284 6.221684 3.989286 6.560343 4.396141 3.115753 1.765489 0.000000 3.807109 7.534796 3.202892 2.103383 4.628801 3.494455 5.591708 4.654927 6.404362 2.469384 3.967385 4.404985 5.360519 3.598087 1.107166 5.005860 7.063462 2.160972 6.489936 4.741142 7.476695 4.734879 3.546828 5.242060 5.020577 0.000000 2.964162 6.882533 2.841506 2.134266 3.953246 2.692334 5.894485 5.237683 6.524178 3.515117 4.362367 4.857848 5.599448 4.293479 1.105384 4.392615 7.264704 2.185280 5.707259 5.388971 7.724204 4.914578 4.336843 5.886365 5.121664 1.800352 0.000000 3.019230 3.048168 3.072693 2.706436 2.141724 4.103818 4.233814 7.428216 5.577992 5.815733 4.450020 5.759200 4.664855 6.199307 3.648598 1.103029 5.032221 3.775880 2.194487 8.214691 5.048971 8.041468 4.542020 6.606245 5.940298 4.627691 3.834819 0.000000 4.395745 2.920328 3.096206 2.931164 2.134150 4.550732 2.655480 7.187530 4.445816 5.642479 3.656324 5.155790 3.466273 5.886206 4.294154 1.103741 3.351202 4.589845 2.186140 8.186486 3.288212 8.334728 3.638103 5.767878 5.491474 4.997147 4.775631 1.804039 0.000000 8.592493 5.968143 5.353659 6.027869 4.873232 6.619740 2.117431 7.355493 2.719829 6.788869 4.111177 5.033648 2.714498 6.381539 7.461179 5.047594 1.104832 8.208816 5.243987 8.752446 2.200340 9.457265 4.274398 4.781323 5.350348 7.636780 7.988622 6.068342 4.390165 0.000000 7.776536 4.582770 4.717032 5.556290 3.733127 5.914455 2.121421 7.550277 2.674321 6.915469 4.086553 5.170289 2.679729 6.535314 7.024885 3.855484 1.105012 7.747564 3.692360 8.928996 2.203925 9.355143 4.508714 5.263324 5.239527 7.436645 7.383988 4.949778 3.479542 1.789436 0.000000 2.430339 7.569960 4.892273 3.386698 5.769424 5.200236 7.154501 7.075981 8.372931 4.946359 6.067136 6.766479 7.253898 6.064847 2.167303 5.606794 8.485956 1.101129 6.977412 6.985117 8.536785 6.700508 5.604010 7.634532 7.300256 2.481117 2.576350 4.798055 5.690158 9.242600 8.823382 0.000000 2.428771 6.391354 4.329262 2.595697 4.989783 5.177420 5.816635 7.050706 7.392218 4.769088 5.208550 6.213251 6.185625 5.824128 2.178939 4.565022 7.065711 1.099391 5.987816 7.284643 6.942850 7.305138 4.577693 6.963173 6.879980 2.582374 3.102322 3.902087 4.357971 7.828139 7.520775 1.812808 0.000000 6.126283 2.437875 4.263334 4.932410 2.582185 5.271236 3.599239 8.218344 4.393188 7.262636 4.832320 6.064370 4.066134 7.131428 6.237649 2.187854 3.473260 6.725969 1.098920 9.388639 3.732630 9.387849 5.313391 6.625256 5.963599 7.011289 6.357266 3.113344 2.562517 4.480574 2.794188 7.786062 6.725136 0.000000 5.189033 2.439945 4.350957 4.841591 2.703008 5.029383 4.927260 8.560465 5.654073 7.488580 5.554346 6.707605 5.220561 7.506406 5.849239 2.194904 5.144207 6.190531 1.098192 9.537967 5.322643 9.261198 6.034401 7.483737 6.526544 6.798203 5.744490 2.512242 3.110991 6.174981 4.545325 7.153296 6.409850 1.810048 0.000000 7.931227 10.856013 5.392723 5.564943 7.108215 4.927412 7.320718 2.126925 6.927984 2.449009 5.033845 4.060339 6.426162 2.584436 5.144257 8.110276 8.726316 6.369894 9.421775 1.104105 9.650379 2.194767 4.942556 4.379700 4.516354 4.227030 5.186916 8.135084 8.080603 8.820793 9.090653 6.415759 6.704948 9.556990 9.709471 0.000000 9.362856 11.833344 6.278656 6.857501 7.889819 5.581298 8.064091 2.058822 7.145262 3.759274 5.760688 4.430278 6.953648 3.273608 6.603854 9.084595 9.344434 7.947339 10.245251 1.101230 10.462315 2.200587 5.932993 4.551136 4.561112 5.812296 6.487695 9.240257 9.128628 9.307258 9.594730 8.051687 8.336710 10.239948 10.470499 1.810174 0.000000 7.610728 5.029921 5.724970 5.659776 5.175709 7.268533 2.672652 8.448142 4.683774 7.184086 4.896670 6.215963 4.005730 7.224913 7.033193 4.653853 2.178213 7.318601 5.026703 9.641946 1.103298 10.305452 4.564461 6.175942 6.794996 7.298570 7.787599 5.431493 3.646899 2.560129 3.116345 8.351800 6.672317 4.654761 6.119296 9.445039 10.355763 0.000000 6.748191 3.286553 5.200749 5.232401 4.176895 6.693823 2.725220 8.675182 4.682578 7.372606 4.935024 6.379863 4.025257 7.422196 6.646627 3.385466 2.186570 6.876274 3.409939 9.864269 1.103519 10.275201 4.850578 6.602010 6.754917 7.167040 7.240696 4.209699 2.552422 3.120215 2.546478 7.964155 6.388671 3.082479 4.498540 9.763207 10.673234 1.792317 0.000000 8.510943 4.710388 6.482397 6.731228 5.531115 7.922528 3.404401 9.414132 4.888291 8.398881 5.797587 7.058080 4.581293 8.267460 8.179178 5.007991 2.160164 8.519358 4.832279 10.716548 1.105241 11.283622 5.765513 7.022173 7.402961 8.578645 8.781499 5.924981 4.234980 2.530797 2.564697 9.598741 7.992128 4.192175 5.860287 10.667239 11.404440 1.789139 1.785912 0.000000 8.414329 11.001716 5.537631 6.350494 6.986869 4.302109 8.096855 2.727981 7.083373 4.088052 5.741457 4.593420 6.931906 3.625791 5.985937 8.281102 9.369518 7.387331 9.290164 2.182837 10.516108 1.103049 6.209737 5.186070 4.275448 5.527913 5.461848 8.324464 8.628258 9.558427 9.367449 7.488274 8.057175 9.388394 9.259368 3.110328 2.538039 10.632821 10.520170 11.463132 0.000000 6.795976 9.933071 4.496996 4.926505 6.076700 3.398516 7.340037 2.762748 6.839407 2.928106 4.995289 4.216795 6.382314 3.004451 4.333097 7.189177 8.734067 5.670124 8.360452 2.182855 9.693034 1.102903 5.260492 5.014626 4.201814 3.840940 3.838619 7.072905 7.501409 9.064602 8.829326 5.713249 6.366276 8.621807 8.376697 2.538864 3.112970 9.734606 9.582007 10.712876 1.789345 0.000000 8.352755 11.717082 6.243550 6.600062 7.846205 5.165049 8.889716 3.439887 8.244727 4.165701 6.504008 5.503264 7.877793 4.176891 5.892704 8.966145 10.278081 7.108223 10.145658 2.168598 11.275516 1.105839 6.696817 6.075967 5.496957 5.235227 5.452398 8.844495 9.232684 10.500156 10.417381 6.966288 7.773391 10.377289 10.160237 2.543737 2.560151 11.249571 11.237853 12.290145 1.791236 1.792520 0.000000 C12H21Cl2O7P 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 0 358.0039609999999 AuxInfo=1/0/N:22,21,20,17,18,19,15,16,12,11,14,13,1,2,10,9,6,8,7,4,5,3/E:(5,6)(7,8)(13,14)(20,21)/CRV:11.3,12.3,15.1,16.1,17.1,22.4/rA:43ClClP4OOO1OOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;;;s3;s11;s7s9s11;s8s10s12;s4;s5;s7;s1s15;s2s16;s8;s17;s20;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482002 0.1409643 0.1010935 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= 17391 NPrTT= 84777 LenC2= 14403 LenP2D= 42252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.65D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2255.69825649594 -2255.15085484609 0.547401649850 -2255.89681379519 -0.745958949098 -2256.17711875818 -0.280304962992 -2256.33164874074 -0.154529982556 -2256.34685793304 -0.015209192306 -2256.35455950300 -0.007701569953 -2256.35609560059 -0.001536097593 -2256.35618426246 -0.000088661870 -2256.35619270572 -0.000008443259 -2256.35611748650 0.000075219219 -2256.35610875976 0.000008726741 -2256.35611994833 -0.000011188568 -2256.35611979790 0.000000150427 -2256.35612000642 -0.000000208525 -2256.35612002316 -0.000000016738 -2256.35612002455 -0.000000001392 -2256.35612002454 0.000000000012 -2256.35612002458 -0.000000000041 -2256.35612002 19 2.248109572034e+03 -1.029184500679e+04 3.305569142353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652464 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= 720000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 2.71D+02 3.67D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.19D+02 2.61D+00. 129 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.48D-01 5.07D-02. 129 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.09D-04 1.05D-03. 89 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.26D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 2.28D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 9.84D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.149 0.554 193.010 -10.053 3.078 149.199 373.568 -16.553 317.259 -37.392 26.921 291.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6115.900S Sun Jan 7 14:02:10 2018 -100.69446 -100.69137 -76.50367 -18.82275 -18.81722 -18.79954 -18.79701 -18.77886 -18.77520 -18.75201 -10.05032 -10.04575 -9.97156 -9.96966 -9.96707 -9.96568 -9.96504 -9.96201 -9.96109 -9.93838 -9.90413 -9.89713 -9.17301 -9.16999 -6.99882 -6.99579 -6.98515 -6.98492 -6.98217 -6.98188 -6.47391 -4.69111 -4.69058 -4.68815 -1.02508 -1.02143 -0.97350 -0.94822 -0.94408 -0.93622 -0.88653 -0.77902 -0.77590 -0.76599 -0.72066 -0.70724 -0.68941 -0.67610 -0.65372 -0.59917 -0.59248 -0.57143 -0.56851 -0.54115 -0.51943 -0.50261 -0.49385 -0.48188 -0.46821 -0.45274 -0.44656 -0.44205 -0.43971 -0.42726 -0.42372 -0.41234 -0.41024 -0.40469 -0.39937 -0.39343 -0.38636 -0.37802 -0.37256 -0.36777 -0.36247 -0.35872 -0.35792 -0.35498 -0.35062 -0.34722 -0.33430 -0.33023 -0.32672 -0.31826 -0.31342 -0.30715 -0.30184 -0.27305 -0.26950 -0.26486 -0.26299 -0.25994 -0.25776 -0.25720 -0.25367 -0.25075 -0.24577 -0.24307 -0.24072 -0.08326 -0.05904 -0.05363 -0.03409 -0.01751 -0.00134 0.01966 0.03499 0.04662 0.05073 0.06054 0.07310 0.08580 0.09086 0.09512 0.09688 0.10002 0.11040 0.11294 0.11914 0.12755 0.13075 0.13919 0.14651 0.14887 0.15399 0.15612 0.15960 0.16251 0.16476 0.16577 0.17212 0.17396 0.17707 0.18072 0.18518 0.19127 0.19644 0.19922 0.20614 0.21650 0.22745 0.23848 0.24257 0.24537 0.24959 0.25511 0.25842 0.26140 0.26585 0.27220 0.28172 0.28455 0.29313 0.29691 0.30109 0.30673 0.31552 0.31979 0.32654 0.33744 0.34461 0.34698 0.35877 0.37071 0.37877 0.38752 0.40151 0.40698 0.41584 0.42029 0.42440 0.44325 0.44777 0.45980 0.46796 0.47491 0.49147 0.49574 0.51579 0.53043 0.54455 0.55345 0.57623 0.59969 0.60230 0.64165 0.64665 0.65922 0.68141 0.69092 0.69858 0.70438 0.70916 0.71677 0.73182 0.75106 0.75911 0.76215 0.78879 0.79742 0.80799 0.82456 0.84363 0.84611 0.85493 0.86245 0.87355 0.88513 0.88848 0.89779 0.90489 0.91110 0.92864 0.93672 0.95732 0.96557 0.97401 0.98862 1.00045 1.01406 1.02545 1.02922 1.04313 1.05939 1.06839 1.07371 1.07894 1.08330 1.08503 1.09064 1.11259 1.11523 1.12662 1.13558 1.14171 1.16962 1.18980 1.20256 1.21606 1.23118 1.26104 1.27118 1.28718 1.32891 1.40064 1.52324 1.57808 1.64543 1.68735 1.71875 1.74519 1.76927 4.68186 4.73058 4.81860 5.89774 5.90311 5.90565 5.91640 5.91906 5.93697 6.31233 8.64242 8.65618 22.37557 22.43095 22.44831 22.47325 22.48215 22.48489 22.58117 22.58400 22.59102 22.60874 22.61389 22.66113 41.43518 41.48433 41.49611 41.50121 41.52451 41.54613 41.54974 166.68264 217.51284 217.52754 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 Cl Cl P O O O O O O O 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 H -0.062404 -0.068120 1.319438 -0.530303 -0.531381 -0.600283 -0.272542 -0.251616 -0.213721 -0.270576 -0.608201 -0.538144 0.300865 0.296093 -0.182673 -0.179969 -0.227651 -0.565268 -0.581524 -0.266957 -0.680004 -0.656482 0.356447 0.273064 0.309373 0.257110 0.254090 0.264938 0.239762 0.236714 0.230194 0.260151 0.277914 0.269690 0.287455 0.231424 0.227133 0.231193 0.240289 0.219063 0.235170 0.256406 0.213844 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 Cl Cl P O O O O O O O C C C C C C C C C C C C -0.062404 -0.068120 1.319438 -0.530303 -0.531381 -0.600283 -0.272542 -0.251616 -0.213721 -0.270576 -0.251754 0.044293 0.300865 0.296093 0.328527 0.324731 0.239257 -0.027203 -0.024379 0.191599 0.010541 0.048939 0.00000 1.09204888e+00 -4.31500468e-01 1.53034720e+00 2.51148567e+02 5.53580532e-01 1.93009768e+02 -1.00531927e+01 3.07801237e+00 1.49199454e+02 -10.6517 -9.8167 -0.0029 -0.0025 -0.0017 3.5675 7.5536 10.7573 24.3934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9241 9.2599 24.1919 25.6744 34.8096 40.8839 47.4830 52.8108 63.7778 72.9478 82.0088 85.8063 89.7405 100.3977 104.5957 119.4397 141.1365 149.5883 167.4060 180.7933 191.3193 196.0356 215.4600 231.2365 237.0372 240.4861 258.5417 267.4340 293.3909 320.1354 348.0288 362.8111 375.5834 398.8614 417.3725 451.6100 527.4840 540.6744 564.7062 601.3623 627.8690 644.0316 657.4292 710.4413 715.4777 749.0427 789.4503 798.7534 803.0068 813.5560 817.8723 858.6770 904.8697 926.5733 937.5634 943.0490 954.9677 993.7905 1005.4735 1014.9238 1019.9838 1036.3601 1081.7030 1085.6560 1089.5840 1096.7232 1110.5246 1118.6598 1135.8982 1150.7267 1156.7089 1164.5654 1171.2148 1174.0220 1218.5109 1236.4931 1251.1000 1253.8770 1259.4000 1261.4761 1274.5828 1296.1078 1343.9901 1356.5489 1361.5434 1362.8710 1365.8735 1395.6992 1406.4532 1428.2469 1430.6669 1458.7283 1460.2048 1462.7699 1467.3290 1468.9413 1474.7022 1483.2022 1486.1381 1486.7477 1621.9401 1633.7896 2995.3683 2996.3515 2999.3992 3011.8364 3022.2325 3025.5661 3033.3478 3058.5596 3061.8440 3070.6069 3070.7227 3075.5102 3090.5808 3091.8240 3091.9340 3097.4501 3098.6382 3107.8263 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