Gaussian 09 GINC-KIMIK2097 CBGUSER 000123187 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.1651999999998 0 1 AuxInfo=1/0/N:25,26,24,23,22,16,15,14,13,12,11,20,21,19,18,17,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1,21.1/rA:42OOOOOO1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14s15;s1s6s11;s2s7s12;s3s8s13;s4s9s15;s5s10s14;s1;s2;s3;s4;s5;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8658.inp" -scrdir="/scratch/" chk=000123187.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000123187 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 22 18 23 19 24 20 25 21 26 17 18 19 20 21 12 13 17 14 18 15 19 16 21 16 20 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3656 1.4317 1.3659 1.4316 1.3657 1.4317 1.3669 1.4317 1.3671 1.4318 1.2342 1.2344 1.2344 1.2362 1.2363 1.395 1.3949 1.4613 1.3949 1.4609 1.395 1.4609 1.3948 1.4574 1.395 1.4578 1.0882 1.093 1.094 1.0941 1.093 1.0942 1.0941 1.0931 1.094 1.094 1.0931 1.094 1.094 1.0939 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 19 20 21 12 12 13 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 6 2 2 7 3 3 8 4 4 9 5 5 10 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 1 2 3 4 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 23 24 25 26 13 17 17 14 18 18 15 19 19 16 21 21 16 20 20 15 27 27 6 11 11 7 12 12 8 13 13 9 15 15 10 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.5969 116.611 116.6081 116.7314 116.7394 119.9919 120.0068 120.0013 120.0079 120.1898 119.8022 120.0005 120.1852 119.8143 119.9946 121.4706 118.5348 119.9947 121.4779 118.5274 120.0104 119.9979 119.9917 124.523 111.3042 124.1728 124.4864 111.32 124.1936 124.4972 111.3162 124.1866 124.2583 111.4379 124.3038 124.2287 111.4466 124.3247 108.1302 110.1713 110.1269 108.8345 108.7915 110.7241 108.1348 110.1448 110.1384 108.8374 108.8029 110.7209 108.1329 110.1701 110.1246 108.8268 108.7968 110.7274 108.153 110.1264 110.1574 108.8225 108.8211 110.6997 110.1594 110.1204 108.1479 110.71 108.8224 108.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 17 17 17 23 23 18 18 18 24 24 19 19 19 25 25 20 20 20 26 26 21 21 21 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 11 11 19 19 11 11 15 15 12 12 21 21 12 12 16 16 13 13 20 20 13 13 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 22 22 22 18 18 23 23 23 19 19 24 24 24 20 20 25 25 25 21 21 26 26 26 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 21 21 21 21 16 16 16 16 20 20 20 20 6 11 28 29 30 7 12 31 32 33 8 13 34 35 36 9 15 37 38 39 10 14 40 41 42 14 18 14 18 15 19 15 19 1 6 1 6 16 21 16 21 2 7 2 7 16 20 16 20 3 8 3 8 15 27 15 27 5 10 5 10 14 27 14 27 4 9 4 9 -0.002 -179.9338 179.8944 61.0663 -61.355 0.0033 -179.9435 179.9501 61.1309 -61.2763 -0.0074 -179.94 179.8778 61.058 -61.365 0.0108 -179.9424 179.9975 61.196 -61.1849 -0.0018 -179.9383 -61.1833 61.208 179.9995 0.0088 179.9535 -179.9896 -0.0449 -0.0043 -179.9971 179.9941 0.0013 -60.0654 120.0025 119.9362 -59.9959 -0.0099 179.9945 -179.9548 0.0496 120.0009 -59.9461 -60.0543 119.9987 0.0009 179.9931 179.9937 -0.0141 119.933 -59.9998 -60.0598 120.0074 0.0065 -179.998 -179.9977 -0.0022 119.9343 -60.002 -60.0614 120.0023 -0.002 -179.9975 -179.9944 0.0101 119.9525 -60.0007 -60.0551 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 252 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= 17766 NPrTT= 92400 LenC2= 15016 LenP2D= 46297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00363 0.00972 0.01271 0.01272 0.01273 0.01274 0.01318 0.01440 0.01574 0.01833 0.01869 0.01886 0.01931 0.02025 0.02086 0.02098 0.02129 0.02132 0.02140 0.02153 0.02164 0.02267 0.03426 0.04410 0.05210 0.05542 0.05973 0.06362 0.09884 0.10287 0.10320 0.10342 0.10357 0.10751 0.10759 0.10782 0.10791 0.10813 0.14000 0.15815 0.15989 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16006 0.16021 0.16035 0.16037 0.16068 0.16204 0.21218 0.23718 0.23936 0.24629 0.24909 0.24974 0.24976 0.24987 0.24992 0.24996 0.25000 0.25000 0.25000 0.25009 0.25038 0.25068 0.25097 0.25184 0.25293 0.26072 0.27125 0.29681 0.33631 0.34302 0.34340 0.34347 0.34349 0.34350 0.34351 0.34355 0.34359 0.34363 0.34376 0.34454 0.34459 0.34463 0.34466 0.34572 0.35021 0.35862 0.36516 0.36918 0.37009 0.37802 0.38047 0.40690 0.40738 0.40765 0.40797 0.43795 0.44360 0.46640 0.47127 0.48283 0.48676 0.50320 0.51551 0.51569 0.51816 0.51943 0.88271 0.88571 0.89047 0.89200 0.89334 RFO step: Lambda=-1.18801290D-06. 1 2 3 0.00266191 0.00000462 0.00000000 0.00000250 0.00000035 0.00000035 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 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 2.62091 2.80365 2.61243 2.79995 2.60657 2.80150 2.63648 2.80158 2.63552 2.80179 2.36433 2.36198 2.36184 2.36837 2.36972 2.68353 2.68590 2.84512 2.69037 2.86086 2.68569 2.86383 2.66518 2.82942 2.66665 2.82912 2.06110 2.07577 2.08298 2.08382 2.07622 2.08396 2.08411 2.07598 2.08325 2.08396 2.07609 2.08379 2.08404 2.08402 2.08377 2.07602 2.01700 2.01132 2.01033 2.01321 2.01376 2.10699 2.11354 2.06187 2.08252 2.09799 2.10063 2.08454 2.08345 2.11330 2.08887 2.10299 2.09010 2.08795 2.10076 2.09391 2.11436 2.08473 2.08409 2.16219 1.94269 2.17822 2.18206 1.93022 2.17081 2.18787 1.93153 2.16347 2.14403 1.94665 2.19231 2.14254 1.94689 2.19343 1.82757 1.91904 1.91298 1.94407 1.94294 1.91547 1.82996 1.92684 1.90182 1.94413 1.94372 1.91555 1.82792 1.91743 1.90990 1.94286 1.94469 1.91896 1.82776 1.92088 1.92320 1.94123 1.94290 1.90690 1.92321 1.92096 1.82742 1.90709 1.94307 1.94108 -0.07065 3.08476 3.04585 0.95557 -1.15146 -0.12708 3.02881 3.04557 0.94983 -1.15509 -0.04697 3.12070 3.09225 1.00402 -1.10436 -0.00192 3.11994 -3.13546 1.05975 -1.04434 -0.00477 3.11132 -1.03945 1.06494 -3.13060 0.01266 3.08574 -3.08570 -0.01262 0.02847 3.10482 3.12809 -0.07875 -0.73169 2.42387 2.45205 -0.67558 -0.03870 3.04977 -3.11167 -0.02321 1.96660 -1.16081 -1.24422 1.91156 -0.04348 3.06222 -3.11868 -0.01298 1.90840 -1.20755 -1.29955 1.86769 0.02383 -3.12337 -3.06503 0.07096 2.91165 -0.25634 -0.28311 2.83208 0.01761 -3.11837 -3.08823 0.05896 2.93619 -0.22579 -0.24142 2.87979 -0.00003 0.00003 -0.00001 0.00006 0.00009 0.00006 0.00004 0.00003 0.00004 0.00003 0.00010 0.00011 0.00006 0.00014 0.00013 0.00009 0.00003 0.00018 0.00008 0.00009 0.00007 0.00010 -0.00012 0.00000 -0.00013 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00003 0.00004 0.00004 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00005 -0.00002 -0.00004 0.00006 0.00001 -0.00006 0.00005 0.00002 -0.00007 0.00005 0.00005 -0.00003 -0.00002 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00007 0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00004 0.00002 0.00000 0.00003 0.00004 0.00006 -0.00007 0.00009 0.00001 0.00000 0.00002 -0.00011 0.00014 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00007 0.00004 -0.00007 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00005 0.00000 0.00001 0.00003 0.00004 0.00006 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 0.00015 -0.00011 0.00015 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00010 -0.00006 0.00010 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2.08884 2.10288 2.09026 2.08793 2.10071 2.09398 2.11446 2.08466 2.08406 2.16209 1.94286 2.17811 2.18201 1.93024 2.17077 2.18769 1.93155 2.16364 2.14400 1.94664 2.19241 2.14259 1.94689 2.19349 1.82759 1.91897 1.91301 1.94411 1.94298 1.91541 1.82991 1.92683 1.90176 1.94416 1.94383 1.91553 1.82786 1.91733 1.91001 1.94287 1.94477 1.91893 1.82776 1.92091 1.92320 1.94123 1.94292 1.90685 1.92327 1.92097 1.82740 1.90704 1.94310 1.94107 -0.07210 3.08570 3.04629 0.95599 -1.15094 -0.12918 3.03095 3.04684 0.95110 -1.15375 -0.04706 3.12042 3.09494 1.00679 -1.10156 -0.00283 3.12138 -3.13503 1.06017 -1.04388 -0.00682 3.11391 -1.03877 1.06560 -3.12997 0.01268 3.08567 -3.08535 -0.01237 0.02871 3.10448 3.12801 -0.07941 -0.73493 2.42304 2.44912 -0.67609 -0.03876 3.04995 -3.11164 -0.02293 1.96601 -1.15719 -1.24491 1.91508 -0.04395 3.06157 -3.11855 -0.01303 1.90952 -1.20660 -1.29902 1.86804 0.02366 -3.12325 -3.06543 0.07084 2.90934 -0.25385 -0.28518 2.83481 0.01805 -3.11823 -3.08761 0.05929 2.93454 -0.22502 -0.24325 2.88038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000050 0.009537 0.002661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229824e-06 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 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 22 18 23 19 24 20 25 21 26 17 18 19 20 21 12 13 17 14 18 15 19 16 21 16 20 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3869 1.4836 1.3824 1.4817 1.3793 1.4825 1.3952 1.4825 1.3947 1.4826 1.2512 1.2499 1.2498 1.2533 1.254 1.4201 1.4213 1.5056 1.4237 1.5139 1.4212 1.5155 1.4104 1.4973 1.4111 1.4971 1.0907 1.0984 1.1023 1.1027 1.0987 1.1028 1.1029 1.0986 1.1024 1.1028 1.0986 1.1027 1.1028 1.1028 1.1027 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 19 20 21 12 12 13 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 6 2 2 7 3 3 8 4 4 9 5 5 10 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 1 2 3 4 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 23 24 25 26 13 17 17 14 18 18 15 19 19 16 21 21 16 20 20 15 27 27 6 11 11 7 12 12 8 13 13 9 15 15 10 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.5657 115.24 115.1837 115.3487 115.3799 120.7216 121.0971 118.1366 119.3193 120.2057 120.3575 119.4356 119.373 121.0833 119.6836 120.4926 119.7541 119.6308 120.3648 119.9724 121.1437 119.4461 119.4094 123.8844 111.3079 124.8026 125.0227 110.5933 124.3785 125.3555 110.6687 123.9579 122.8442 111.5348 125.6103 122.7588 111.5487 125.6745 104.712 109.9527 109.6059 111.3872 111.3223 109.7485 104.8489 110.3996 108.9662 111.3905 111.3672 109.753 104.7318 109.8607 109.4294 111.3177 111.4226 109.9484 104.7228 110.0584 110.191 111.2245 111.3198 109.2574 110.1919 110.063 104.7037 109.2685 111.3298 111.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 22 22 17 17 17 23 23 18 18 18 24 24 19 19 19 25 25 20 20 20 26 26 21 21 21 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 11 11 19 19 11 11 15 15 12 12 21 21 12 12 16 16 13 13 20 20 13 13 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 17 17 22 22 22 18 18 23 23 23 19 19 24 24 24 20 20 25 25 25 21 21 26 26 26 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 21 21 21 21 16 16 16 16 20 20 20 6 11 28 29 30 7 12 31 32 33 8 13 34 35 36 9 15 37 38 39 10 14 40 41 42 14 18 14 18 15 19 15 19 1 6 1 6 16 21 16 21 2 7 2 7 16 20 16 20 3 8 3 8 15 27 15 27 5 10 5 10 14 27 14 27 4 9 4 -4.0478 176.7437 174.5141 54.7502 -65.9741 -7.2811 173.538 174.4985 54.4212 -66.1817 -2.6913 178.8027 177.1728 57.5264 -63.2754 -0.11 178.7596 -179.6488 60.7192 -59.8364 -0.273 178.2656 -59.5562 61.0167 -179.37 0.7253 176.8 -176.7978 -0.723 1.6315 177.893 179.2263 -4.5122 -41.9227 138.8776 140.492 -38.7078 -2.2171 174.7388 -178.2858 -1.3299 112.6777 -66.5096 -71.2887 109.5241 -2.4914 175.4524 -178.6872 -0.7435 109.3434 -69.1876 -74.4585 107.0106 1.3654 -178.9559 -175.6131 4.0655 166.8254 -14.6874 -16.2209 162.2663 1.0091 -178.6697 -176.9428 3.3784 168.2311 -12.937 -13.8322 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 352.1651999999998 AuxInfo=1/0/N:25,26,24,23,22,16,15,14,13,12,11,20,21,19,18,17,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1,21.1/rA:42OOOOOO1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14s15;s1s6s11;s2s7s12;s3s8s13;s4s9s15;s5s10s14;s1;s2;s3;s4;s5;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418840 0.000000 4.972243 6.811518 0.000000 6.818503 7.040009 3.447976 0.000000 5.929900 3.447145 7.039976 5.548582 0.000000 2.301823 4.877524 3.647304 6.160701 6.859410 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13231 0.85935 0.94773 0.87828 1.19961 1.06592 1.18749 0.38015 0.22129 0.36138 1.13231 0.85934 0.94772 0.87834 1.02440 1.23687 1.19187 0.16329 0.43625 0.36264 1.13231 0.85935 0.94787 0.87765 1.03743 1.22324 1.19213 0.17826 0.41854 0.36596 1.13232 0.85934 0.94977 0.87220 1.12149 1.14457 1.18489 0.29655 0.30870 0.35463 1.13232 0.85934 0.94973 0.87227 1.15172 1.12995 1.16923 0.33478 0.29144 0.33417 1.13252 0.85913 0.97662 0.86407 1.07060 1.23559 1.07687 0.34033 0.34752 0.30074 1.13252 0.85913 0.97651 0.86452 1.27549 1.03469 1.07336 0.41508 0.30104 0.27142 1.13252 0.85914 0.97648 0.86410 1.25968 1.05151 1.07197 0.42055 0.27965 0.28988 1.13251 0.85915 0.97583 0.86316 1.16850 1.13496 1.08058 0.32914 0.39932 0.27263 1.13252 0.85915 0.97583 0.86331 1.13305 1.15388 1.09697 0.31998 0.40512 0.27582 1.17422 0.81363 0.75780 0.41355 0.93100 0.91827 0.80659 -0.08129 -0.04510 0.20386 1.17423 0.81363 0.75920 0.42004 0.91946 0.93150 0.80265 -0.04981 -0.05940 0.19400 1.17423 0.81363 0.75872 0.42614 0.92274 0.92807 0.80168 -0.03735 -0.04795 0.19133 1.17423 0.81370 0.76033 0.38182 0.92774 0.92696 0.80191 -0.08941 -0.22150 0.19835 1.17423 0.81370 0.76026 0.38265 0.92390 0.93065 0.80189 -0.08318 -0.22740 0.20101 1.17433 0.81384 0.75362 0.58851 0.91808 0.96477 0.75315 0.16565 0.24102 0.20785 1.17447 0.81362 0.79670 0.28691 0.77794 0.92555 0.79538 0.14950 0.08791 0.08702 1.17447 0.81363 0.79794 0.28564 0.88294 0.80525 0.80922 0.08538 0.15922 0.07443 1.17447 0.81362 0.79740 0.27999 0.86338 0.83495 0.80041 0.09511 0.14069 0.08729 1.17448 0.81368 0.79957 0.27951 0.89359 0.79181 0.81151 0.11619 0.14877 0.08065 1.17448 0.81367 0.79964 0.28059 0.87454 0.81051 0.81173 0.12948 0.14506 0.07120 1.17427 0.81434 0.75154 0.66045 0.98543 0.69253 0.99105 0.20201 0.05136 0.19679 1.17427 0.81434 0.75143 0.66023 0.73107 0.94600 0.99161 0.07802 0.17303 0.20025 1.17427 0.81434 0.75157 0.66039 0.76220 0.91550 0.99138 0.09447 0.15888 0.19639 1.17427 0.81435 0.75183 0.65749 0.76737 0.91115 0.99030 0.08464 0.16331 0.19921 1.17428 0.81435 0.75183 0.65739 0.80610 0.87122 0.99139 0.10337 0.14241 0.20166 0.51428 0.21224 0.51591 0.24807 0.51288 0.23505 0.51306 0.23741 0.51585 0.24694 0.51386 0.24401 0.51283 0.23498 0.51581 0.24770 0.51286 0.23457 0.51321 0.23841 0.51532 0.24273 0.51370 0.24351 0.51394 0.24377 0.51392 0.24311 0.51377 0.24427 0.51533 0.24299 -0.8552 -2.9729 -1.6026 3.4840 -112.2149 -122.4170 -165.6750 -6.2876 23.4496 -3.8665 21.2208 11.0186 -32.2394 -6.2876 23.4496 -3.8665 14.0336 -36.7652 -0.5922 -24.3179 -24.3634 4.0748 0.2662 -3.4166 -34.7411 -7.1020 -5350.4021 -3759.5899 -662.2558 -1.9032 351.6933 -95.0631 -76.0448 20.2340 -0.5934 -1452.9168 -1293.1422 -874.0476 24.8505 137.2860 1.3415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.1651999999998 AuxInfo=1/0/N:25,26,24,23,22,16,15,14,13,12,11,20,21,19,18,17,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1,21.1/rA:42OOOOOO1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14s15;s1s6s11;s2s7s12;s3s8s13;s4s9s15;s5s10s14;s1;s2;s3;s4;s5;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171948 0.000000 4.995814 6.828602 0.000000 7.152059 7.068158 4.456750 0.000000 6.487685 4.373183 7.086205 4.664004 0.000000 2.328910 5.020361 3.227059 6.616061 7.212774 0.000000 3.020532 2.335960 6.155854 7.286961 5.144989 4.048161 0.000000 4.089578 6.222357 2.336609 5.130139 7.279213 3.102242 6.213235 0.000000 6.384223 7.291138 2.903446 2.326773 6.246085 5.473696 7.404677 3.250184 0.000000 5.371080 2.856706 7.255236 6.230046 2.325999 6.403573 3.263287 7.411793 7.304210 0.000000 2.389116 3.431401 3.397904 4.842009 4.840970 2.445891 3.189056 3.188864 4.370135 4.373946 0.000000 2.886896 2.382289 4.630896 5.025189 3.708105 3.624517 2.447671 4.518601 5.169567 2.972091 1.420064 0.000000 3.594555 4.659654 2.382194 3.707272 5.023940 2.994733 4.518210 2.444327 2.963292 5.165770 1.421317 2.469606 0.000000 4.272736 3.092003 5.036259 4.139768 2.391822 4.826311 3.472640 5.144147 4.886702 2.450358 2.454270 1.423685 2.843423 0.000000 4.767389 5.039921 3.129107 2.391905 4.142148 4.382646 5.148872 3.461396 2.448893 4.881140 2.454665 2.845490 1.421204 2.457434 0.000000 5.025873 4.391035 4.416826 2.732139 2.733646 5.117438 4.713064 4.703452 3.678901 3.672748 2.817910 2.450436 2.448303 1.410353 1.411130 0.000000 1.386926 3.825843 3.665518 6.187349 6.217833 1.251152 3.221974 3.187113 5.321850 5.375137 1.505573 2.547912 2.511003 3.844292 3.819481 4.322659 0.000000 2.709831 1.382439 5.838324 6.498153 4.310399 4.049505 1.249905 5.620015 6.661389 2.725560 2.543949 1.513902 3.853876 2.548990 4.358754 3.839746 2.959439 0.000000 4.055522 5.878773 1.379335 4.327539 6.503109 2.804874 5.602507 1.249829 2.727659 6.655486 2.535707 3.848296 1.515472 4.358414 2.557423 3.845728 2.876535 5.077855 0.000000 6.060184 6.484645 3.232782 1.395165 5.030851 5.396325 6.631019 3.737727 1.253285 6.180238 3.829220 4.340981 2.532246 3.822136 1.497107 2.518624 5.041823 5.854732 2.960465 0.000000 5.278780 3.168144 6.474131 5.022761 1.394658 6.103569 3.751170 6.629640 6.186501 1.254003 3.829702 2.536135 4.337912 1.497265 3.819944 2.515325 5.080474 2.948752 5.853310 5.031967 0.000000 1.483629 4.262953 5.822561 8.519096 7.914657 2.742420 3.844132 4.864247 7.549154 6.610324 3.759526 4.313170 4.864506 5.721853 6.138239 6.482917 2.429134 3.887290 5.013426 7.360423 6.660400 0.000000 4.013538 1.481672 8.140483 8.494844 5.350325 5.994316 2.753874 7.538936 8.763085 3.467737 4.766642 3.750312 6.069741 4.428968 6.493001 5.786957 4.893974 2.419368 7.234221 7.949719 4.180684 4.716883 0.000000 5.930798 8.120569 1.482491 5.516142 8.539850 3.961912 7.416081 2.752855 3.611077 8.720699 4.709984 6.024134 3.753859 6.496207 4.498264 5.842048 4.673214 7.159247 2.416733 4.316224 7.947130 6.501433 9.397609 0.000000 8.465486 8.512679 5.224460 1.482533 5.936320 7.776631 8.752788 5.927236 2.724744 7.657583 6.197306 6.484183 4.951538 5.615037 3.757457 4.206638 7.462061 7.968206 5.256669 2.432169 6.440794 9.788194 9.948050 5.990481 0.000000 7.649443 5.138791 8.521177 5.928460 1.482646 8.516370 5.943072 8.748135 7.670579 2.723649 6.197316 4.954341 6.481539 3.757636 5.614148 4.204842 7.500702 5.241758 7.970981 6.444000 2.432260 9.018388 5.795043 9.982937 7.084545 0.000000 6.090345 5.143338 5.181611 2.353923 2.357758 6.186261 5.579965 5.568975 3.955157 3.945714 3.908597 3.436835 3.434364 2.165900 2.166202 1.090688 5.413245 4.712684 4.720950 2.717646 2.713435 7.555803 6.474915 6.558292 3.733761 3.731385 0.000000 2.058034 4.165494 6.784419 9.162040 8.170363 3.800489 4.172493 5.621423 8.276806 6.781994 4.446009 4.772780 5.609535 6.137823 6.792606 7.004752 3.303830 4.134603 5.863023 8.046802 6.927101 1.098450 4.375732 7.485525 10.450898 9.181453 8.042057 0.000000 2.128910 5.179571 5.549665 8.631534 8.580176 2.630193 4.798176 4.414401 7.380236 7.473792 4.100536 4.933611 4.953735 6.303884 6.310051 6.871184 2.680625 4.772549 4.768323 7.376654 7.390361 1.102267 5.751424 5.999572 9.799987 9.772585 7.952648 1.817871 0.000000 2.124862 4.577278 6.044392 8.913361 8.175934 2.824738 3.596870 5.481335 8.039256 6.674793 4.109093 4.577912 5.264567 5.998626 6.535393 6.828328 2.756663 3.991454 5.447471 7.796640 6.854180 1.102708 4.867987 6.725461 10.211545 9.218913 7.899412 1.817532 1.803430 0.000000 4.579010 2.058357 8.810613 8.934899 5.692951 6.722830 3.810087 7.974560 9.202271 4.074808 5.421755 4.439418 6.652321 4.999894 7.014018 6.288095 5.575299 3.297045 7.793493 8.413333 4.693485 5.237630 1.098688 10.043297 10.349162 6.049130 6.909214 4.717311 6.213967 5.546472 0.000000 3.684694 2.133205 8.163554 9.067878 6.257675 5.667734 2.626419 7.554263 9.120254 4.287006 4.901305 4.115102 6.288880 5.048508 6.920702 6.384680 4.693929 2.675395 7.303238 8.397626 4.998088 4.070240 1.102782 9.331389 10.525587 6.775425 7.177119 3.668348 5.149865 4.091572 1.818529 0.000000 4.823491 2.115147 8.574029 8.656613 5.093069 6.581778 2.851086 8.226384 9.169301 2.985653 5.253012 4.072365 6.515902 4.526410 6.796066 5.928952 5.524637 2.738805 7.780800 8.253010 3.962115 5.561455 1.102864 9.895912 10.122103 5.312535 6.507254 5.318762 6.618969 5.560144 1.818345 1.804028 0.000000 6.675021 8.779936 2.057402 5.845263 8.967816 4.557098 7.849640 3.814578 4.178180 9.140775 5.368157 6.602525 4.438217 7.007502 5.055384 6.330957 5.358277 7.713469 3.294355 4.805188 8.396519 7.211639 10.026018 1.098559 6.229083 10.368128 6.978262 8.243160 6.754222 7.295417 10.744017 9.944174 10.438621 0.000000 5.566025 8.091579 2.126862 6.404813 9.059129 3.538452 7.349155 2.683168 4.449047 9.014140 4.798804 6.187125 4.096713 6.872607 5.092428 6.400590 4.418044 7.162040 2.686309 5.124231 8.337569 5.908964 9.286194 1.102408 6.968154 10.503488 7.222859 6.895491 5.278545 6.131123 9.919469 9.105061 9.861061 1.817325 0.000000 6.511230 8.598797 2.121690 5.338560 8.782589 4.764047 8.147480 2.786811 3.200235 9.201747 5.224422 6.517455 4.101578 6.861552 4.648274 6.050147 5.326135 7.751060 2.721665 4.165551 8.324092 7.145062 9.938271 1.102783 5.596620 10.244948 6.668369 8.060176 6.595793 7.498105 10.499817 9.945105 10.475432 1.818771 1.805817 0.000000 9.204388 8.928248 6.175255 2.057361 5.847755 8.621026 9.206856 6.943276 3.790312 7.756494 6.895935 6.993598 5.751304 5.956985 4.448425 4.593108 8.240394 8.424863 6.220668 3.311068 6.553365 10.573783 10.317471 7.002813 1.098620 6.821335 3.888087 11.205590 10.663797 10.966464 10.704060 10.969277 10.394131 7.175363 7.993300 6.657219 0.000000 8.718615 9.067975 4.896179 2.129607 6.707162 7.737644 9.064598 5.914029 2.711720 8.256428 6.449801 6.896587 5.129788 6.160713 4.112787 4.772365 7.598655 8.388818 5.198809 2.725266 7.083289 9.963117 10.506416 5.482083 1.102693 7.882225 4.443942 10.712381 9.901199 10.323376 10.984169 11.000258 10.685111 5.569094 6.526476 5.078646 1.816600 0.000000 8.605626 8.743369 5.515086 2.131376 6.402224 8.025516 9.198327 5.821734 2.702815 8.155750 6.471346 6.831369 5.200707 6.032384 4.097929 4.642599 7.681756 8.322196 5.370859 2.720944 6.912776 9.906674 10.199791 6.157025 1.102828 7.573407 4.236824 10.514858 9.850498 10.434432 10.507030 10.784303 10.467719 6.531132 7.073611 5.600696 1.817745 1.798422 0.000000 7.915147 5.444980 8.724244 6.365748 2.131479 8.654921 5.852985 9.182639 8.133908 2.698991 6.468966 5.205377 6.816262 4.094453 6.013254 4.625557 7.712895 5.367002 8.307908 6.887162 2.719243 9.229580 5.975183 10.197542 7.536604 1.102818 4.212140 9.442999 10.026174 9.300053 6.370240 6.879272 5.334639 10.486415 10.722246 10.552051 7.246917 8.232570 8.147577 0.000000 7.603024 4.804561 9.081117 6.718851 2.129757 8.752780 5.913881 9.077386 8.297109 2.713735 6.453950 5.133262 6.905082 4.117186 6.174331 4.782493 7.654876 5.177515 8.404038 7.108275 2.727812 8.916164 5.266482 10.542059 7.907349 1.102685 4.457531 8.947702 9.726167 9.153019 5.368692 6.308923 4.771934 11.001749 10.976842 10.810088 7.703238 8.742570 8.300164 1.798530 0.000000 8.488474 6.084032 8.953976 5.844525 2.057176 9.266423 6.959616 9.197411 7.774355 3.789114 6.894625 5.752368 6.991318 4.447973 5.957783 4.592868 8.272692 6.203334 8.430721 6.560444 3.310697 9.897155 6.803744 10.382684 6.828157 1.098583 3.889123 10.076226 10.594811 10.149457 6.985402 7.803517 6.368517 10.755737 10.981264 10.550715 6.421856 7.687756 7.288875 1.817815 1.816470 0.000000 0.2321689 0.1795255 0.1076701 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= 281 281 281 281 281 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 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= 17766 NPrTT= 92400 LenC2= 14857 LenP2D= 45505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1369.31771743570 -1369.40420024810 -0.086482812401 -1369.52297589651 -0.118775648414 -1368.62627163783 0.896704258684 -1369.82459570090 -1.198324063072 -1369.86621431613 -0.041618615226 -1369.87152057887 -0.005306262746 -1369.87203919542 -0.000518616545 -1369.87215535777 -0.000116162355 -1369.87216648862 -0.000011130850 -1369.87236406217 -0.000197573549 -1369.87235912107 0.000004941106 -1369.87236503867 -0.000005917605 -1369.87236499626 0.000000042415 -1369.87236508676 -0.000000090503 -1369.87236508886 -0.000000002105 -1369.87236508912 -0.000000000256 -1369.87236508921 -0.000000000090 -1369.87236508923 -0.000000000020 -1369.87236509 19 1.365705670545e+03 -8.220876288023e+03 2.980588385790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 2818572288 MDV= 1903293744 LenX= 1903293744 LenY= 1903208039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36479358e-01 -1.16964033e+00 -6.30523003e-01 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 8 8 8 8 8 8 8 8 8 8 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 -0.009970309 -0.018206346 -0.013342539 0.009122844 -0.015852698 -0.016508873 -0.007597649 -0.018674896 0.014284504 -0.019278119 -0.002142453 0.016058608 0.019180326 0.002133569 -0.016204969 0.013764069 0.017116277 0.015318459 -0.007805330 0.018469023 0.018351525 0.004666483 0.020424834 -0.016865045 0.018915078 0.002788660 -0.020111352 -0.018969763 -0.001852261 0.019976117 -0.002013613 -0.010573550 -0.004456826 0.004758862 -0.005560726 -0.004090207 -0.003930291 -0.005849336 0.004700184 0.013520769 -0.002993885 -0.009247879 -0.012771737 -0.005086075 0.009958079 0.000216874 -0.006167684 -0.000524796 -0.000699813 0.005957518 0.000580681 -0.004212345 0.001894813 0.000672003 0.004809291 0.003846659 -0.000806718 0.004725685 0.000434214 0.001242629 -0.004805279 -0.000282451 -0.000994650 -0.004998286 0.022319002 -0.001753231 -0.021297851 0.006450225 0.000330640 0.020553086 0.010024939 0.000848465 0.018369645 -0.012472062 0.000346760 -0.016375090 -0.014644104 -0.001748264 0.000214896 -0.003222635 -0.000174670 -0.002962689 -0.003877567 -0.004910352 0.005421665 0.004001691 0.002130033 0.000432538 0.003919695 0.006500453 0.001553105 -0.003724562 -0.005574094 -0.000927744 0.006478948 0.003297124 -0.002929968 0.001503757 0.006850677 -0.001124663 -0.004435726 0.005105279 -0.000306384 0.006642718 -0.002507969 0.002701123 0.002453893 -0.006773247 -0.003923187 -0.000747159 0.005510554 0.005808605 0.002930655 -0.003769403 0.003471382 -0.002107538 -0.006829781 -0.003116819 -0.003281959 0.006601567 -0.006144375 0.001616818 0.004041645 0.003954977 0.000347766 -0.005511119 0.022319002 0.009416405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.90650192952 -1369.90659604453 -0.000094115019 -1369.90658405278 0.000011991759 -1369.90659756784 -0.000013515062 -1369.90671072025 -0.000113152410 -1369.90671049391 0.000000226336 -1369.90671122380 -0.000000729887 -1369.90671131490 -0.000000091107 -1369.90671142082 -0.000000105910 -1369.90671142300 -0.000000002186 -1369.90671142310 -0.000000000100 -1369.90671142316 -0.000000000061 -1369.90671142310 0.000000000064 -1369.90671142 13 1.363907369241e+03 -8.130960206987e+03 2.937355215833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 2818572288 MDV= 1903293744 LenX= 1903293744 LenY= 1903208039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824006 -18.822772 -18.817670 -18.808694 -18.804593 -18.776924 -18.775542 -18.770722 -18.763938 -18.759902 -10.047665 -10.046201 -10.042545 -10.039582 -10.035268 -9.965836 -9.964881 -9.962978 -9.962172 -9.961761 -9.958995 -9.958515 -9.953865 -9.948116 -9.943868 -9.942047 -1.025975 -1.024513 -1.021270 -1.011863 -1.008284 -0.947005 -0.945880 -0.942212 -0.935341 -0.931295 -0.831591 -0.754326 -0.747949 -0.691690 -0.680539 -0.674161 -0.659134 -0.654979 -0.615670 -0.609837 -0.573859 -0.545338 -0.525497 -0.517208 -0.507692 -0.491876 -0.476423 -0.471882 -0.465341 -0.455063 -0.439383 -0.437278 -0.435890 -0.428366 -0.424410 -0.418601 -0.415230 -0.412008 -0.409536 -0.407683 -0.400649 -0.394293 -0.388088 -0.384518 -0.381423 -0.377479 -0.372743 -0.365994 -0.361928 -0.360112 -0.348123 -0.345150 -0.332088 -0.321473 -0.320080 -0.311462 -0.305757 -0.300550 -0.275868 -0.273164 -0.269843 -0.266465 -0.264824 -0.255278 -0.251392 -0.247044 -0.242442 -0.237416 -0.231022 -0.226359 -0.117375 -0.106288 -0.072008 -0.047045 -0.042655 -0.014159 -0.000594 0.025118 0.032161 0.038874 0.049623 0.055285 0.079236 0.084104 0.085089 0.090730 0.102925 0.109896 0.120550 0.138982 0.147403 0.149652 0.158589 0.159037 0.161368 0.162597 0.164507 0.169182 0.173622 0.174798 0.177526 0.181141 0.184396 0.187013 0.190428 0.196722 0.205206 0.207683 0.214270 0.215725 0.217428 0.226935 0.234270 0.239697 0.243936 0.248873 0.249151 0.251132 0.257455 0.261313 0.270932 0.273272 0.274651 0.278129 0.285711 0.287589 0.289004 0.298479 0.300167 0.306535 0.309547 0.314374 0.319136 0.324320 0.336704 0.342628 0.356746 0.357844 0.360621 0.374418 0.381955 0.386293 0.404039 0.407499 0.411624 0.433609 0.435824 0.447279 0.457315 0.462600 0.465837 0.472492 0.475733 0.479835 0.491210 0.501794 0.503278 0.518304 0.524416 0.544691 0.547771 0.581985 0.592892 0.606232 0.619354 0.625254 0.637531 0.656655 0.662257 0.683485 0.688135 0.691406 0.703284 0.706400 0.726023 0.738003 0.746056 0.759783 0.771209 0.783117 0.787344 0.798228 0.809944 0.814336 0.820151 0.834822 0.836767 0.848596 0.851448 0.863298 0.876959 0.880392 0.891022 0.892944 0.903252 0.921338 0.940027 0.946850 0.952839 0.957484 0.982202 1.007782 1.022112 1.031711 1.038167 1.040678 1.049126 1.062991 1.067525 1.071865 1.072443 1.077836 1.083947 1.098314 1.100164 1.107914 1.116843 1.149739 1.159328 1.170627 1.192497 1.200350 1.209302 1.222298 1.227298 1.254193 1.272687 1.306424 1.335398 1.427891 1.661825 1.665603 1.678986 1.682475 1.711555 1.726649 1.739381 1.780615 1.799087 1.812091 22.240640 22.480021 22.494322 22.496514 22.497387 22.503856 22.512007 22.517935 22.529892 22.545531 22.579069 22.614151 22.620451 22.712408 22.721646 22.814348 41.487260 41.494528 41.496674 41.514344 41.526906 41.533926 41.551517 41.559316 41.567916 41.577157 29.115929 29.115944 29.115673 29.115461 29.115453 29.116612 29.116602 29.116638 29.116623 29.116667 15.955196 15.955152 15.954461 15.955256 15.955242 15.952045 15.951955 15.958409 15.952267 15.958413 15.952386 15.952377 15.958347 15.958265 15.952105 15.958313 2.477971 2.481647 2.476542 2.509120 2.506903 2.821327 2.821231 2.818507 2.823997 2.826350 1.566076 1.694703 1.666584 1.669680 1.677677 1.683235 1.694957 1.701836 1.658570 1.641624 1.602800 1.788527 1.891529 1.860957 1.793702 1.740124 1.724845 1.625996 1.548965 1.509787 1.331961 1.423464 1.719099 1.582076 1.600368 1.568136 1.962347 1.998266 1.805797 2.074778 1.828308 1.426093 1.658454 1.493574 1.536774 1.567248 1.431674 1.500888 1.584059 1.525693 1.568347 1.551021 1.618493 2.170612 2.164000 2.203479 2.207594 2.213321 2.092445 2.227366 1.678464 1.731458 2.222794 2.371901 2.363908 2.480670 2.466919 2.454669 2.395192 2.404418 1.917424 1.826313 2.260657 2.390034 2.381684 2.205675 2.216732 2.050696 2.083031 1.982592 2.046198 2.050019 1.250181 1.287948 1.370921 1.904529 1.396105 1.234337 2.036537 2.397965 1.960960 2.048596 1.709042 1.552729 1.564300 1.143271 1.372949 1.885517 1.297416 1.319647 1.360628 1.702036 1.507148 1.645891 1.725087 1.887177 2.362139 1.411954 1.308493 1.771029 1.291903 1.724337 1.872940 1.651239 1.781796 1.355479 1.383762 1.536423 1.486234 1.651533 1.668194 1.763970 2.488416 1.876685 2.107216 2.143768 1.686016 2.150180 1.616657 1.700804 1.781394 1.766967 2.021752 1.563413 2.344641 1.828850 2.252650 1.753479 1.877135 2.000666 1.629172 1.795443 2.540505 2.408039 2.089973 2.319820 2.161562 2.183267 1.838452 1.723594 2.347008 2.137353 3.063553 2.817009 2.153166 2.317642 2.655038 2.314197 2.669069 2.025999 1.739159 2.957958 2.212292 3.085101 2.595357 2.368343 2.493681 2.605804 2.383585 2.640401 2.452777 2.424695 2.371536 2.518581 2.459997 2.567636 2.646420 2.584218 2.630284 2.582217 2.693548 2.700430 2.723308 2.786989 2.824010 2.827872 2.813586 2.694188 2.687336 2.802746 2.800868 2.856955 2.789320 2.867297 2.814708 2.780385 2.764082 2.791402 2.769726 2.596649 2.667860 2.875114 2.647684 2.620755 2.555203 2.606285 2.647119 2.612444 2.674193 2.598561 2.646560 2.604401 2.626338 2.727026 2.731488 2.720452 2.804748 3.055113 2.987701 3.101356 3.126544 3.128747 2.966620 3.059372 3.221341 3.295424 3.147324 3.258036 3.267481 3.124120 5.104161 5.176464 5.075255 5.071666 5.355157 5.363745 5.227855 5.387906 5.430467 5.446999 57.412631 57.409966 57.391701 57.391964 57.395875 57.400524 57.391878 57.392775 57.395119 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0.000008093 0.000003823 352.1651999999998 AuxInfo=1/0/N:25,26,24,23,22,16,15,14,13,12,11,20,21,19,18,17,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1,21.1/rA:42OOOOOO1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14s15;s1s6s11;s2s7s12;s3s8s13;s4s9s15;s5s10s14;s1;s2;s3;s4;s5;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000123187 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H16O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.1651999999998 0 1 AuxInfo=1/0/N:25,26,24,23,22,16,15,14,13,12,11,20,21,19,18,17,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1,21.1/rA:42OOOOOO1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14s15;s1s6s11;s2s7s12;s3s8s13;s4s9s15;s5s10s14;s1;s2;s3;s4;s5;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5408.inp" -scrdir="/scratch/" chk=000123187-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 000123187 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000087 0.073119 0.012533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.040920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.7909772005 292 688 292 96 96 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 0 352.1651999999998 AuxInfo=1/0/N:25,26,24,23,22,16,15,14,13,12,11,20,21,19,18,17,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1,21.1/rA:42OOOOOO1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14s15;s1s6s11;s2s7s12;s3s8s13;s4s9s15;s5s10s14;s1;s2;s3;s4;s5;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171948 0.000000 4.995813 6.828601 0.000000 7.152058 7.068157 4.456750 0.000000 6.487685 4.373183 7.086205 4.664004 0.000000 2.328909 5.020360 3.227059 6.616061 7.212774 0.000000 3.020532 2.335959 6.155853 7.286960 5.144988 4.048161 0.000000 4.089577 6.222356 2.336609 5.130139 7.279213 3.102241 6.213234 0.000000 6.384223 7.291138 2.903446 2.326773 6.246085 5.473696 7.404677 3.250183 0.000000 5.371081 2.856707 7.255236 6.230046 2.325999 6.403573 3.263286 7.411793 7.304210 0.000000 2.389115 3.431400 3.397904 4.842010 4.840970 2.445890 3.189055 3.188863 4.370135 4.373946 0.000000 2.886896 2.382289 4.630896 5.025189 3.708105 3.624516 2.447669 4.518601 5.169568 2.972091 1.420064 0.000000 3.594555 4.659653 2.382194 3.707273 5.023940 2.994732 4.518210 2.444327 2.963292 5.165770 1.421317 2.469606 0.000000 4.272736 3.092003 5.036258 4.139768 2.391822 4.826311 3.472639 5.144146 4.886702 2.450359 2.454270 1.423685 2.843423 0.000000 4.767389 5.039920 3.129107 2.391905 4.142148 4.382645 5.148871 3.461395 2.448893 4.881141 2.454666 2.845491 1.421204 2.457434 0.000000 5.025873 4.391034 4.416826 2.732139 2.733645 5.117438 4.713063 4.703452 3.678902 3.672749 2.817911 2.450436 2.448303 1.410353 1.411131 0.000000 1.386926 3.825843 3.665518 6.187350 6.217834 1.251151 3.221973 3.187112 5.321850 5.375138 1.505573 2.547912 2.511003 3.844292 3.819481 4.322659 0.000000 2.709831 1.382438 5.838323 6.498153 4.310399 4.049504 1.249905 5.620014 6.661388 2.725560 2.543948 1.513901 3.853875 2.548990 4.358753 3.839746 2.959439 0.000000 4.055521 5.878772 1.379336 4.327539 6.503108 2.804874 5.602506 1.249829 2.727659 6.655486 2.535707 3.848296 1.515472 4.358413 2.557422 3.845728 2.876535 5.077854 0.000000 6.060184 6.484644 3.232782 1.395166 5.030851 5.396324 6.631018 3.737726 1.253285 6.180238 3.829220 4.340981 2.532245 3.822135 1.497106 2.518624 5.041822 5.854731 2.960465 0.000000 5.278780 3.168144 6.474131 5.022760 1.394657 6.103569 3.751169 6.629640 6.186500 1.254004 3.829702 2.536135 4.337911 1.497266 3.819945 2.515324 5.080475 2.948752 5.853309 5.031966 0.000000 1.483629 4.262953 5.822561 8.519096 7.914657 2.742420 3.844132 4.864247 7.549154 6.610325 3.759526 4.313170 4.864506 5.721853 6.138239 6.482918 2.429134 3.887291 5.013426 7.360422 6.660401 0.000000 4.013538 1.481672 8.140482 8.494844 5.350324 5.994315 2.753873 7.538935 8.763084 3.467736 4.766641 3.750311 6.069741 4.428968 6.493001 5.786956 4.893974 2.419368 7.234220 7.949718 4.180684 4.716883 0.000000 5.930798 8.120569 1.482491 5.516142 8.539850 3.961912 7.416080 2.752855 3.611077 8.720699 4.709984 6.024134 3.753859 6.496206 4.498263 5.842049 4.673214 7.159246 2.416734 4.316224 7.947130 6.501433 9.397608 0.000000 8.465486 8.512679 5.224460 1.482534 5.936320 7.776630 8.752788 5.927236 2.724744 7.657584 6.197307 6.484184 4.951538 5.615036 3.757457 4.206638 7.462061 7.968206 5.256669 2.432169 6.440794 9.788194 9.948050 5.990482 0.000000 7.649444 5.138791 8.521177 5.928460 1.482647 8.516369 5.943071 8.748135 7.670579 2.723649 6.197316 4.954342 6.481539 3.757637 5.614149 4.204842 7.500703 5.241758 7.970981 6.444000 2.432260 9.018388 5.795042 9.982937 7.084545 0.000000 6.090345 5.143338 5.181610 2.353922 2.357758 6.186260 5.579964 5.568974 3.955157 3.945715 3.908597 3.436836 3.434363 2.165900 2.166202 1.090687 5.413245 4.712683 4.720950 2.717645 2.713434 7.555803 6.474914 6.558292 3.733761 3.731385 0.000000 2.058034 4.165494 6.784419 9.162040 8.170363 3.800489 4.172493 5.621422 8.276806 6.781994 4.446008 4.772780 5.609535 6.137823 6.792606 7.004751 3.303830 4.134603 5.863023 8.046801 6.927102 1.098450 4.375732 7.485525 10.450898 9.181453 8.042057 0.000000 2.128910 5.179571 5.549665 8.631534 8.580176 2.630194 4.798176 4.414401 7.380237 7.473792 4.100536 4.933611 4.953735 6.303884 6.310051 6.871184 2.680625 4.772550 4.768323 7.376654 7.390362 1.102267 5.751424 5.999572 9.799987 9.772585 7.952648 1.817871 0.000000 2.124862 4.577278 6.044391 8.913361 8.175934 2.824737 3.596870 5.481335 8.039256 6.674793 4.109093 4.577912 5.264567 5.998626 6.535393 6.828328 2.756663 3.991454 5.447471 7.796640 6.854180 1.102708 4.867987 6.725461 10.211545 9.218913 7.899412 1.817533 1.803429 0.000000 4.579010 2.058357 8.810612 8.934898 5.692950 6.722830 3.810087 7.974560 9.202271 4.074808 5.421754 4.439418 6.652321 4.999894 7.014018 6.288095 5.575299 3.297045 7.793492 8.413332 4.693486 5.237631 1.098689 10.043297 10.349161 6.049130 6.909214 4.717311 6.213967 5.546472 0.000000 3.684695 2.133205 8.163554 9.067878 6.257675 5.667733 2.626419 7.554263 9.120254 4.287006 4.901304 4.115102 6.288880 5.048508 6.920702 6.384679 4.693929 2.675395 7.303238 8.397625 4.998089 4.070240 1.102782 9.331389 10.525587 6.775425 7.177119 3.668348 5.149865 4.091573 1.818529 0.000000 4.823491 2.115148 8.574029 8.656613 5.093069 6.581777 2.851086 8.226384 9.169301 2.985653 5.253012 4.072364 6.515902 4.526411 6.796066 5.928951 5.524637 2.738805 7.780799 8.253010 3.962116 5.561456 1.102864 9.895912 10.122103 5.312536 6.507254 5.318762 6.618969 5.560144 1.818345 1.804028 0.000000 6.675021 8.779936 2.057402 5.845263 8.967815 4.557098 7.849639 3.814578 4.178180 9.140775 5.368158 6.602525 4.438216 7.007501 5.055383 6.330957 5.358277 7.713468 3.294356 4.805187 8.396519 7.211639 10.026017 1.098559 6.229083 10.368128 6.978261 8.243160 6.754222 7.295416 10.744017 9.944174 10.438621 0.000000 5.566024 8.091578 2.126863 6.404814 9.059129 3.538452 7.349154 2.683168 4.449048 9.014140 4.798804 6.187125 4.096713 6.872606 5.092428 6.400590 4.418043 7.162039 2.686310 5.124231 8.337569 5.908963 9.286193 1.102409 6.968155 10.503489 7.222859 6.895490 5.278545 6.131122 9.919468 9.105061 9.861061 1.817326 0.000000 6.511230 8.598797 2.121691 5.338560 8.782589 4.764047 8.147480 2.786811 3.200235 9.201748 5.224423 6.517456 4.101578 6.861552 4.648274 6.050148 5.326135 7.751059 2.721665 4.165552 8.324092 7.145061 9.938270 1.102783 5.596621 10.244948 6.668369 8.060176 6.595793 7.498105 10.499816 9.945105 10.475432 1.818771 1.805817 0.000000 9.204388 8.928248 6.175255 2.057361 5.847755 8.621026 9.206856 6.943276 3.790312 7.756494 6.895935 6.993599 5.751305 5.956984 4.448425 4.593108 8.240395 8.424862 6.220668 3.311068 6.553365 10.573784 10.317470 7.002813 1.098620 6.821335 3.888087 11.205590 10.663798 10.966464 10.704060 10.969277 10.394131 7.175363 7.993300 6.657220 0.000000 8.718614 9.067975 4.896179 2.129607 6.707162 7.737643 9.064597 5.914028 2.711720 8.256428 6.449801 6.896587 5.129788 6.160713 4.112787 4.772365 7.598655 8.388817 5.198809 2.725267 7.083288 9.963116 10.506415 5.482083 1.102693 7.882225 4.443942 10.712381 9.901199 10.323376 10.984168 11.000258 10.685110 5.569093 6.526476 5.078646 1.816600 0.000000 8.605626 8.743369 5.515086 2.131377 6.402224 8.025516 9.198326 5.821733 2.702815 8.155751 6.471346 6.831370 5.200707 6.032384 4.097929 4.642599 7.681756 8.322195 5.370859 2.720944 6.912776 9.906674 10.199791 6.157025 1.102828 7.573408 4.236824 10.514858 9.850498 10.434432 10.507029 10.784303 10.467719 6.531131 7.073611 5.600696 1.817746 1.798421 0.000000 7.915148 5.444980 8.724244 6.365748 2.131480 8.654921 5.852985 9.182639 8.133908 2.698992 6.468967 5.205377 6.816262 4.094454 6.013255 4.625557 7.712895 5.367002 8.307908 6.887162 2.719243 9.229581 5.975182 10.197542 7.536604 1.102818 4.212141 9.442999 10.026175 9.300054 6.370240 6.879273 5.334639 10.486415 10.722247 10.552052 7.246917 8.232571 8.147578 0.000000 7.603024 4.804561 9.081117 6.718850 2.129756 8.752779 5.913881 9.077385 8.297109 2.713735 6.453949 5.133262 6.905081 4.117186 6.174331 4.782492 7.654876 5.177515 8.404037 7.108274 2.727811 8.916164 5.266482 10.542059 7.907349 1.102685 4.457531 8.947701 9.726167 9.153019 5.368692 6.308923 4.771934 11.001749 10.976842 10.810088 7.703238 8.742570 8.300164 1.798530 0.000000 8.488474 6.084032 8.953976 5.844525 2.057176 9.266423 6.959615 9.197410 7.774355 3.789114 6.894625 5.752368 6.991318 4.447973 5.957783 4.592868 8.272692 6.203334 8.430721 6.560444 3.310696 9.897155 6.803744 10.382684 6.828157 1.098583 3.889123 10.076226 10.594812 10.149457 6.985401 7.803517 6.368517 10.755736 10.981264 10.550715 6.421856 7.687756 7.288875 1.817815 1.816469 0.000000 C16H16O10 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 0 352.1651999999998 AuxInfo=1/0/N:25,26,24,23,22,16,15,14,13,12,11,20,21,19,18,17,9,10,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1,21.1/rA:42OOOOOO1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s14s15;s1s6s11;s2s7s12;s3s8s13;s4s9s15;s5s10s14;s1;s2;s3;s4;s5;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2321689 0.1795255 0.1076701 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= 17766 NPrTT= 92400 LenC2= 14857 LenP2D= 45505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1369.35014231324 -1369.37770920655 -0.027566893309 -1369.46028874411 -0.082579537563 -1368.20915869846 1.251130045659 -1369.80337888381 -1.594220185353 -1369.57917685119 0.224202032615 -1369.83585201348 -0.256675162285 -1369.90066852430 -0.064816510820 -1369.90628750139 -0.005618977091 -1369.90653531648 -0.000247815095 -1369.90656459427 -0.000029277788 -1369.90656913364 -0.000004539364 -1369.90673151696 -0.000162383326 -1369.90673082919 0.000000687775 -1369.90673201287 -0.000001183683 -1369.90673209920 -0.000000086333 -1369.90673219625 -0.000000097047 -1369.90673220336 -0.000000007105 -1369.90673220350 -0.000000000140 -1369.90673220349 0.000000000010 -1369.90673220352 -0.000000000034 -1369.90673220 21 1.363907279195e+03 -8.130960191424e+03 2.937355202825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589340. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.29D+02 9.84D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 3.47D+02 3.91D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.34D+00 7.91D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 8.07D-04 2.24D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 103 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.95D-07 3.37D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.90D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.20D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.300 -0.254 257.736 -1.773 -1.352 130.066 485.543 12.568 448.594 14.061 -8.654 269.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5053.600S 2017-08-27T10:46:13.000+02:00 -18.82401 -18.82278 -18.81767 -18.80870 -18.80459 -18.77693 -18.77555 -18.77071 -18.76393 -18.75990 -10.04767 -10.04621 -10.04254 -10.03958 -10.03527 -9.96584 -9.96488 -9.96298 -9.96217 -9.96176 -9.95900 -9.95852 -9.95387 -9.94811 -9.94387 -9.94205 -1.02598 -1.02452 -1.02127 -1.01186 -1.00828 -0.94701 -0.94588 -0.94221 -0.93534 -0.93129 -0.83159 -0.75433 -0.74795 -0.69169 -0.68054 -0.67416 -0.65914 -0.65498 -0.61567 -0.60984 -0.57386 -0.54534 -0.52550 -0.51721 -0.50769 -0.49188 -0.47642 -0.47188 -0.46534 -0.45506 -0.43938 -0.43728 -0.43589 -0.42837 -0.42441 -0.41860 -0.41523 -0.41201 -0.40953 -0.40768 -0.40065 -0.39429 -0.38809 -0.38452 -0.38142 -0.37748 -0.37274 -0.36599 -0.36193 -0.36011 -0.34812 -0.34515 -0.33209 -0.32147 -0.32008 -0.31146 -0.30576 -0.30055 -0.27587 -0.27317 -0.26985 -0.26647 -0.26482 -0.25528 -0.25139 -0.24705 -0.24244 -0.23741 -0.23102 -0.22636 -0.11738 -0.10629 -0.07201 -0.04704 -0.04265 -0.01416 -0.00060 0.02512 0.03216 0.03888 0.04962 0.05529 0.07923 0.08412 0.08508 0.09073 0.10294 0.10990 0.12054 0.13898 0.14740 0.14965 0.15859 0.15904 0.16137 0.16260 0.16451 0.16918 0.17362 0.17480 0.17753 0.18114 0.18439 0.18701 0.19042 0.19672 0.20520 0.20769 0.21427 0.21572 0.21742 0.22695 0.23426 0.23969 0.24393 0.24888 0.24915 0.25112 0.25745 0.26131 0.27094 0.27326 0.27465 0.27813 0.28571 0.28759 0.28899 0.29847 0.30017 0.30653 0.30955 0.31438 0.31914 0.32432 0.33670 0.34264 0.35674 0.35784 0.36061 0.37439 0.38194 0.38629 0.40403 0.40751 0.41163 0.43360 0.43582 0.44726 0.45734 0.46260 0.46583 0.47250 0.47574 0.47984 0.49121 0.50180 0.50329 0.51832 0.52443 0.54470 0.54777 0.58199 0.59289 0.60623 0.61936 0.62525 0.63753 0.65666 0.66225 0.68348 0.68814 0.69141 0.70329 0.70640 0.72602 0.73800 0.74606 0.75978 0.77120 0.78311 0.78734 0.79822 0.80995 0.81435 0.82014 0.83483 0.83677 0.84859 0.85144 0.86330 0.87695 0.88039 0.89102 0.89295 0.90326 0.92134 0.94002 0.94685 0.95284 0.95748 0.98220 1.00778 1.02212 1.03171 1.03817 1.04068 1.04913 1.06300 1.06753 1.07186 1.07244 1.07784 1.08395 1.09832 1.10016 1.10791 1.11685 1.14973 1.15933 1.17062 1.19251 1.20035 1.20931 1.22229 1.22730 1.25419 1.27270 1.30642 1.33538 1.42788 1.66182 1.66560 1.67899 1.68247 1.71155 1.72664 1.73939 1.78062 1.79908 1.81209 22.24064 22.48002 22.49432 22.49651 22.49738 22.50385 22.51201 22.51794 22.52989 22.54553 22.57907 22.61415 22.62045 22.71241 22.72164 22.81435 41.48726 41.49452 41.49667 41.51434 41.52690 41.53393 41.55152 41.55932 41.56792 41.57716 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 O O O O O O O O O O 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 -0.265929 -0.245291 -0.240229 -0.285018 -0.283452 -0.220159 -0.218601 -0.214364 -0.229719 -0.235139 0.037903 0.197401 0.173558 0.172820 0.164460 -0.500666 0.139680 0.133513 0.121446 0.160444 0.159203 -0.499432 -0.505541 -0.503138 -0.497325 -0.497273 0.320656 0.233868 0.253599 0.251470 0.231100 0.240751 0.256909 0.230687 0.251402 0.250682 0.236480 0.246724 0.246746 0.246886 0.245675 0.237216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O O C C C C C C C C C C C C C C C C -0.265929 -0.245291 -0.240229 -0.285018 -0.283452 -0.220159 -0.218601 -0.214364 -0.229719 -0.235139 0.037903 0.197401 0.173558 0.172820 0.164460 -0.180010 0.139680 0.133513 0.121446 0.160444 0.159203 0.239504 0.223219 0.229633 0.232625 0.232504 0.00000 4.18969175e-01 1.58271209e+00 -3.75185503e-01 2.78300084e+02 -2.53743003e-01 2.57735890e+02 -1.77276221e+00 -1.35192829e+00 1.30065767e+02 -6.5830 -2.4894 -0.0006 -0.0005 -0.0003 3.6228 27.2882 28.4906 31.5950 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 27.1636 28.4769 31.5575 47.9625 54.6841 62.1552 67.6313 74.3492 82.1816 88.0787 96.0728 97.6159 102.1776 104.4810 115.3833 121.8720 129.8009 134.4480 145.5532 170.0304 180.8089 203.6097 213.1936 222.7381 233.2943 239.6611 254.8067 259.4109 267.5673 283.3494 287.7171 297.2365 322.0845 334.7631 360.9571 402.4136 416.9615 501.6400 509.8494 555.6113 597.3144 628.7871 664.5545 687.1441 694.2700 695.4426 727.5077 741.6089 750.4983 753.0120 773.3319 785.3955 811.2410 827.9273 860.8950 905.1084 910.3351 947.5753 970.7345 977.5695 991.9162 1067.5281 1100.5769 1111.4938 1114.2746 1114.4013 1114.5970 1115.5470 1120.3670 1149.3922 1150.0260 1152.5913 1154.0830 1156.0540 1176.4586 1198.0087 1230.6912 1259.6250 1312.7223 1366.9385 1386.8512 1415.3738 1420.1413 1422.4797 1424.0115 1425.4518 1448.2744 1450.8401 1452.2481 1452.6451 1453.2501 1454.5764 1461.4760 1461.9166 1462.5492 1463.0711 1464.1397 1556.1588 1590.4159 1623.0432 1626.2378 1628.1848 1631.3796 1635.4642 3004.7964 3007.1171 3007.4154 3007.6313 3009.1895 3109.8590 3110.3203 3110.7686 3114.1561 3115.3731 3150.9821 3153.1231 3153.3964 3153.4932 3155.0949 3204.2341 5.2391 4.9677 6.0212 4.9603 4.4344 3.8648 3.2620 2.2779 2.0621 3.2119 1.2678 1.5546 1.3020 1.2469 3.4397 1.2143 4.4349 3.4050 5.9682 5.4587 5.8920 5.5734 5.1151 6.1773 7.3365 7.0740 7.7149 6.9638 5.4683 4.2053 4.5422 4.3344 5.9971 6.4980 11.7127 8.9515 9.0579 7.7523 5.0256 9.3122 6.8233 10.5690 11.3283 8.5828 7.3186 7.2043 7.4672 6.0696 6.6675 7.1021 10.2135 7.0198 6.7123 7.5830 8.1504 9.0515 8.9760 9.4122 9.5443 1.5805 7.4697 7.9450 4.9487 1.3612 1.2925 1.2731 1.2719 1.2681 3.6141 1.4881 1.4460 1.4689 1.5354 1.5104 9.0159 6.4005 1.6468 8.1995 7.9861 11.6562 4.9743 1.2417 1.2111 1.2077 1.3301 1.2087 3.6491 1.0562 1.0497 1.0510 1.0681 1.0499 1.0521 1.0518 1.0517 1.0516 1.0520 11.3621 8.4846 10.2759 10.3045 10.5753 10.6641 10.5341 1.0290 1.0295 1.0294 1.0290 1.0291 1.1048 1.1047 1.1047 1.1051 1.1051 1.1049 1.1050 1.1049 1.1049 1.1051 1.0920 0.0023 0.0024 0.0035 0.0067 0.0078 0.0088 0.0088 0.0074 0.0082 0.0147 0.0069 0.0087 0.0080 0.0080 0.0270 0.0106 0.0440 0.0363 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