Gaussian 09 GINC-KIMIK2064 CBGUSER 000200832 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.2535609999998 0 1 AuxInfo=1/0/N:11,12,8,9,4,5,17,15,16,13,14,6,7,10,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,14.3/rA:40SSPCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;s1s4;s2s5;s4;s5;s3;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24352.inp" -scrdir="/scratch/" chk=000200832.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 000200832 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 32 32 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 3 6 3 7 10 6 8 18 19 7 9 20 21 22 23 24 25 11 26 27 12 28 29 13 14 30 31 32 33 34 35 15 36 16 37 17 38 17 39 40 2.1063 1.8405 2.1116 1.8429 1.865 1.5222 1.5357 1.1111 1.1105 1.5219 1.5357 1.1111 1.1105 1.1054 1.1054 1.1052 1.105 1.5268 1.1075 1.1094 1.5268 1.1075 1.1092 1.3965 1.3977 1.0962 1.0955 1.0962 1.0961 1.0956 1.0962 1.4003 1.0925 1.4003 1.0918 1.3983 1.0884 1.3982 1.0882 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 2 6 6 6 8 8 18 7 7 7 9 9 20 1 1 1 4 4 22 2 2 2 5 5 24 4 4 4 11 11 26 5 5 5 12 12 28 3 3 13 8 8 8 30 30 31 9 9 9 33 33 34 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 2 10 10 8 18 19 18 19 19 9 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 104.0963 103.3505 106.4299 98.3592 103.4853 112.8751 108.7103 110.8691 109.377 109.7825 104.9057 112.8776 108.7163 110.8741 109.3694 109.7668 104.9161 105.9765 110.4009 110.2292 111.5116 110.9075 107.8365 105.9573 110.5092 110.053 111.598 110.961 107.7827 111.4932 110.014 110.0553 109.8489 109.6793 105.5819 111.4957 110.0058 110.0297 109.8272 109.6743 105.6426 122.8586 116.192 120.948 111.0246 111.846 111.5971 107.3943 107.2483 107.4946 111.0414 111.8367 111.6019 107.3817 107.2602 107.4824 119.3049 122.1339 118.5612 119.3744 122.0632 118.5623 120.2195 119.7871 119.9932 120.1227 119.8728 120.0045 120.0301 119.9812 119.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 3 3 3 7 7 3 3 3 1 1 2 2 8 8 8 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 14 14 3 3 13 13 10 10 36 36 10 10 37 37 13 13 38 38 14 14 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 6 6 6 3 3 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 10 4 22 23 1 10 5 24 25 13 14 13 14 1 22 23 1 22 23 1 22 23 11 26 27 11 26 27 11 26 27 2 24 25 2 24 25 2 24 25 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 40 -95.7375 157.4606 -178.0501 61.0575 -57.977 129.1979 -127.7063 179.5356 58.4905 -60.4343 80.2093 -100.2238 -29.0123 150.5546 -74.2863 45.8848 166.0841 164.1742 -75.6547 44.5446 49.3541 169.5252 -70.2754 -176.764 -54.6368 61.2955 -55.6023 66.525 -177.5428 58.9974 -178.8754 -62.9431 -74.691 45.648 165.8735 163.7732 -75.8878 44.3378 48.9345 169.2735 -70.501 -176.7629 -54.6672 61.319 -55.5971 66.4986 -177.5152 59.0021 -178.9022 -62.916 -179.6902 60.3669 -60.0996 58.0874 -61.8555 177.678 -57.5327 -177.4756 62.0579 -179.697 60.371 -60.0767 58.1044 -61.8276 177.7247 -57.5737 -177.5057 62.0466 179.3239 -0.6186 -0.223 179.8346 -179.4977 0.6377 0.0781 -179.7865 0.2015 -179.917 -179.854 0.0275 0.0893 -179.9063 179.9587 -0.0369 -0.0371 179.9171 -179.9183 0.0358 -0.1096 179.9363 179.8861 -0.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 12880 NPrTT= 61149 LenC2= 10737 LenP2D= 30986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00272 0.00288 0.00324 0.00366 0.00395 0.00466 0.00493 0.00700 0.00905 0.01648 0.01781 0.02015 0.02090 0.02098 0.02109 0.02118 0.02154 0.02195 0.02652 0.03417 0.03529 0.03582 0.03777 0.04789 0.04804 0.04814 0.04865 0.05077 0.05132 0.05485 0.05502 0.05541 0.05546 0.05618 0.05744 0.07800 0.08290 0.08373 0.08598 0.08834 0.10794 0.11167 0.11951 0.12174 0.12316 0.12420 0.12723 0.13674 0.13861 0.15472 0.15652 0.15787 0.15908 0.15990 0.16000 0.16005 0.16008 0.16022 0.16056 0.16138 0.16810 0.18089 0.20318 0.20572 0.21667 0.21805 0.21999 0.22100 0.22227 0.22375 0.22448 0.23025 0.23193 0.23949 0.25683 0.27201 0.28706 0.29050 0.29387 0.29852 0.29938 0.30850 0.31375 0.32434 0.32487 0.32560 0.32708 0.32770 0.32866 0.32893 0.33085 0.33105 0.33130 0.33307 0.33662 0.34093 0.34111 0.34147 0.34188 0.34218 0.34273 0.34638 0.34735 0.34969 0.35023 0.35106 0.36759 0.41681 0.42338 0.45099 0.45969 0.46622 0.49305 RFO step: Lambda=-2.00683585D-09. 1 2 0.00053344 0.00000025 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4.38089 3.60848 4.39454 3.60817 3.57172 2.90825 2.92203 2.09906 2.09390 2.90479 2.91829 2.10020 2.09550 2.08612 2.08542 2.08881 2.08374 2.91650 2.09582 2.09325 2.91775 2.09611 2.09215 2.68037 2.68589 2.08850 2.09149 2.09085 2.08861 2.09120 2.09247 2.67080 2.06992 2.66888 2.06984 2.67109 2.07074 2.67268 2.07073 2.07068 1.71253 1.70188 1.82765 1.68534 1.73897 1.99343 1.87756 1.91012 1.90164 1.91523 1.86090 1.99791 1.88016 1.90566 1.90512 1.91486 1.85445 1.92089 1.87682 1.87231 1.93968 1.94105 1.91077 1.99186 1.80225 1.87268 1.94465 1.94925 1.89502 1.96119 1.90414 1.90903 1.91659 1.91525 1.85454 1.96318 1.90490 1.90174 1.91261 1.92095 1.85738 2.11851 2.07486 2.08393 1.94332 1.93949 1.93725 1.88137 1.88067 1.87900 1.94302 1.94236 1.93755 1.88171 1.87953 1.87675 2.09679 2.08882 2.09748 2.09684 2.09409 2.09215 2.10120 2.08499 2.09698 2.10042 2.08585 2.09690 2.08719 2.09843 2.09756 -1.66321 2.84331 -2.76439 1.40358 -0.65028 2.05598 -2.49120 -1.31576 2.85368 0.85364 2.40727 -0.85146 0.55382 -2.70491 -1.10800 0.96917 3.10276 3.06212 -1.14389 0.98970 1.04682 3.12399 -1.02561 -3.10047 -0.97064 1.05114 -1.00080 1.12903 -3.13237 1.03066 -3.12270 -1.10091 -1.07304 0.95969 3.08233 3.08785 -1.16260 0.96004 1.08105 3.11379 -1.04676 -3.13621 -1.00958 1.01197 -1.02766 1.09897 3.12052 0.99783 3.12446 -1.13718 3.13829 1.04074 -1.04974 1.01555 -1.08200 3.11070 -1.01685 -3.11440 1.07830 -3.13820 1.04527 -1.04449 1.02274 -1.07697 3.11645 -1.01408 -3.11380 1.07963 3.02486 -0.13189 0.00100 3.12743 -3.02806 0.12910 -0.00124 -3.12727 -0.00126 3.13486 -3.12762 0.00851 0.00174 -3.13468 3.12779 -0.00864 0.00174 3.13812 -3.13435 0.00203 -0.00198 -3.13836 3.13441 -0.00197 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00006 0.00006 -0.00011 -0.00007 -0.00008 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00006 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00011 -0.00001 -0.00012 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00006 0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00036 0.00056 0.00057 0.00056 -0.00045 -0.00045 0.00035 0.00036 0.00036 0.00009 0.00013 0.00003 0.00007 0.00005 0.00006 0.00004 0.00004 0.00006 0.00003 0.00004 0.00005 0.00002 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00020 0.00018 0.00018 0.00019 0.00017 0.00017 0.00019 0.00018 0.00018 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00016 0.00016 0.00016 0.00005 0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 4.38100 3.60847 4.39442 3.60817 3.57173 2.90824 2.92203 2.09906 2.09390 2.90478 2.91828 2.10021 2.09550 2.08611 2.08542 2.08881 2.08374 2.91650 2.09582 2.09326 2.91775 2.09612 2.09215 2.68037 2.68589 2.08850 2.09149 2.09085 2.08861 2.09120 2.09247 2.67080 2.06992 2.66888 2.06984 2.67108 2.07074 2.67269 2.07073 2.07068 1.71254 1.70192 1.82771 1.68535 1.73890 1.99343 1.87757 1.91012 1.90164 1.91523 1.86091 1.99793 1.88015 1.90566 1.90512 1.91486 1.85446 1.92090 1.87684 1.87232 1.93965 1.94104 1.91077 1.99188 1.80221 1.87267 1.94465 1.94925 1.89504 1.96119 1.90415 1.90903 1.91659 1.91525 1.85454 1.96319 1.90489 1.90175 1.91260 1.92096 1.85737 2.11852 2.07485 2.08392 1.94333 1.93948 1.93725 1.88137 1.88067 1.87900 1.94302 1.94236 1.93756 1.88171 1.87953 1.87675 2.09679 2.08883 2.09746 2.09684 2.09408 2.09216 2.10120 2.08499 2.09698 2.10042 2.08585 2.09690 2.08719 2.09843 2.09756 -1.66362 2.84295 -2.76383 1.40414 -0.64972 2.05553 -2.49165 -1.31540 2.85404 0.85399 2.40736 -0.85133 0.55386 -2.70484 -1.10795 0.96923 3.10280 3.06216 -1.14384 0.98973 1.04685 3.12404 -1.02559 -3.10042 -0.97059 1.05120 -1.00074 1.12909 -3.13231 1.03073 -3.12263 -1.10085 -1.07303 0.95967 3.08234 3.08786 -1.16262 0.96005 1.08107 3.11377 -1.04675 -3.13601 -1.00940 1.01215 -1.02747 1.09914 3.12070 0.99802 3.12463 -1.13700 3.13828 1.04074 -1.04974 1.01554 -1.08201 3.11070 -1.01686 -3.11441 1.07829 -3.13805 1.04541 -1.04434 1.02291 -1.07682 3.11661 -1.01392 -3.11364 1.07979 3.02491 -0.13183 0.00102 3.12746 -3.02809 0.12907 -0.00124 -3.12726 -0.00128 3.13486 -3.12765 0.00849 0.00172 -3.13469 3.12776 -0.00864 0.00174 3.13812 -3.13436 0.00202 -0.00196 -3.13835 3.13441 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.001680 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.520053e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 3 6 3 7 10 6 8 18 19 7 9 20 21 22 23 24 25 11 26 27 12 28 29 13 14 30 31 32 33 34 35 15 36 16 37 17 38 17 39 40 2.3183 1.9095 2.3255 1.9094 1.8901 1.539 1.5463 1.1108 1.108 1.5371 1.5443 1.1114 1.1089 1.1039 1.1036 1.1053 1.1027 1.5433 1.1091 1.1077 1.544 1.1092 1.1071 1.4184 1.4213 1.1052 1.1068 1.1064 1.1052 1.1066 1.1073 1.4133 1.0954 1.4123 1.0953 1.4135 1.0958 1.4143 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 2 6 6 6 8 8 18 7 7 7 9 9 20 1 1 1 4 4 22 2 2 2 5 5 24 4 4 4 11 11 26 5 5 5 12 12 28 3 3 13 8 8 8 30 30 31 9 9 9 33 33 34 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 2 10 10 8 18 19 18 19 19 9 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 98.1205 97.5106 104.7164 96.5631 99.6355 114.2153 107.5762 109.4421 108.9557 109.7349 106.6218 114.472 107.7254 109.1865 109.1554 109.7134 106.2523 110.0589 107.5341 107.2756 111.1353 111.2138 109.4791 114.1255 103.2611 107.2964 111.4201 111.6838 108.5766 112.3681 109.0992 109.3794 109.8124 109.7359 106.2574 112.4822 109.1425 108.9616 109.5842 110.0624 106.4198 121.3818 118.8806 119.4001 111.3442 111.1244 110.9961 107.7947 107.7546 107.659 111.3269 111.2891 111.0135 107.8138 107.6893 107.5301 120.1371 119.6806 120.1766 120.1403 119.9823 119.8715 120.3901 119.4613 120.1479 120.3453 119.5105 120.1435 119.587 120.2311 120.1811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 3 3 3 7 7 3 3 3 1 1 2 2 8 8 8 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 14 14 3 3 13 13 10 10 36 36 10 10 37 37 13 13 38 38 14 14 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 6 6 6 3 3 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 10 4 22 23 1 10 5 24 25 13 14 13 14 1 22 23 1 22 23 1 22 23 11 26 27 11 26 27 11 26 27 2 24 25 2 24 25 2 24 25 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 -95.2949 162.9097 -158.3878 80.4191 -37.2585 117.7992 -142.7352 -75.3872 163.5039 48.9097 137.9265 -48.785 31.7317 -154.9797 -63.4839 55.5293 177.775 175.4466 -65.5402 56.7054 59.9781 178.9913 -58.7631 -177.6437 -55.6135 60.2262 -57.3414 64.6888 -179.4716 59.0525 -178.9173 -63.0777 -61.4808 54.9864 176.6046 176.9208 -66.6119 55.0063 61.9398 178.407 -59.9748 -179.6914 -57.8448 57.9816 -58.8803 62.9663 178.7927 57.1715 179.0181 -65.1555 179.8108 59.6302 -60.1459 58.1866 -61.9941 178.2299 -58.2614 -178.4421 61.7819 -179.8057 59.8895 -59.8449 58.5989 -61.706 178.5596 -58.1026 -178.4074 61.8582 173.3118 -7.5569 0.0575 179.1888 -173.4949 7.3967 -0.071 -179.1794 -0.0725 179.6145 -179.1994 0.4876 0.0996 -179.6041 179.2089 -0.4948 0.0998 179.8011 -179.585 0.1163 -0.1134 -179.8149 179.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.2535609999998 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14.1850 -27.6621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.2535609999998 AuxInfo=1/0/N:17,15,16,13,14,10,3;11,8,4,6,1;12,9,5,7,2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;2*5.1/rA:40S1S1P1CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s3;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677139 0.000000 2.318269 2.325491 0.000000 2.833835 5.882512 4.601121 0.000000 4.668048 2.899610 3.704912 5.500978 0.000000 1.909527 4.418336 3.204884 1.538978 4.106537 0.000000 4.751919 1.909359 3.195985 6.285873 1.537150 4.772630 0.000000 3.308457 6.332026 5.425668 1.546274 6.198572 2.590665 6.973345 0.000000 4.966293 3.379189 4.586545 5.587562 1.544293 4.384265 2.591208 5.920615 0.000000 3.154104 3.232903 1.890073 5.818951 5.424071 4.663414 4.585903 6.453249 6.203291 0.000000 4.709032 7.873010 6.862848 2.566947 7.629105 3.956551 8.478933 1.543345 7.313714 7.795401 0.000000 5.525218 4.784503 5.576169 5.341825 2.567561 4.457447 3.957993 5.618660 1.544007 7.311716 6.820624 0.000000 4.391340 3.332880 2.894178 7.130213 5.887649 5.898488 4.742925 7.676975 6.645609 1.418391 9.060578 7.935511 0.000000 3.339186 4.557666 2.861376 5.785646 6.556102 4.931037 5.885623 6.404341 7.304493 1.421311 7.567208 8.261806 2.451789 0.000000 5.450048 4.687601 4.207277 8.199231 7.297544 7.086439 6.116176 8.682612 8.029915 2.454031 9.984096 9.326490 1.413325 2.825755 0.000000 4.646543 5.621492 4.184419 7.064549 7.844420 6.306024 7.036043 7.583861 8.580727 2.455727 8.655611 9.603973 2.826793 1.412312 2.443836 0.000000 5.561145 5.680781 4.724630 8.176870 8.171027 7.265853 7.139489 8.647614 8.904830 2.840524 9.808729 10.085454 2.452880 2.452186 1.413478 1.414323 0.000000 3.810906 6.504432 5.295742 1.110775 5.621661 2.152835 6.610837 2.177300 5.705567 6.683816 2.782902 5.191958 7.984224 6.712706 9.108503 8.020387 9.130392 0.000000 3.000214 6.375489 4.755660 1.108045 6.247576 2.175182 6.882867 2.185362 6.504177 5.730108 2.807596 6.361656 7.112737 5.442059 8.059190 6.635933 7.859323 1.779248 0.000000 5.639524 3.859456 4.557882 6.198628 1.111380 4.877445 2.153655 6.998239 2.178611 6.284584 8.356788 2.799343 6.705975 7.411980 8.102094 8.692964 9.001249 6.153632 6.935756 0.000000 3.917932 3.099936 3.162378 4.530805 1.108891 3.134601 2.170907 5.390738 2.183976 5.017876 6.792728 2.793600 5.727200 5.986676 7.132458 7.341100 7.842018 4.636268 5.224358 1.776126 0.000000 2.476913 4.095419 3.489087 2.193688 3.398778 1.103926 4.273317 2.831357 3.411128 5.100140 4.259605 3.397951 6.178978 5.605920 7.453233 6.986338 7.807478 2.538232 3.101650 4.193901 2.560840 0.000000 2.472997 4.524506 3.017553 2.194397 3.948491 1.103555 4.586120 3.544629 4.582128 4.596608 4.757337 4.690653 5.842902 4.881728 7.047492 6.275690 7.237088 2.480620 2.521513 4.556407 2.864781 1.802489 0.000000 5.690425 2.415720 4.161161 7.267297 2.196737 5.776510 1.105350 7.842736 2.834423 5.334398 9.354006 4.275680 5.241356 6.700497 6.539393 7.753971 7.690594 7.582366 7.913609 2.551354 3.102320 5.182682 5.657675 0.000000 5.031518 2.472539 3.113000 6.585100 2.198005 5.060210 1.102667 7.460796 3.546738 4.420606 8.938782 4.762085 4.556214 5.688340 5.886048 6.797049 6.886243 6.884732 7.048138 2.477542 2.530665 4.755428 4.648782 1.792831 0.000000 3.666065 6.113866 5.599862 2.177895 5.747378 2.803648 6.639682 1.109058 5.233250 6.782073 2.184544 4.807513 7.902595 6.944544 8.994373 8.167518 9.117835 2.532462 3.096014 6.531842 5.070129 2.591757 3.809404 7.415203 7.255732 0.000000 2.846990 6.010879 5.125713 2.180519 6.388216 2.843005 6.942156 1.107702 6.118367 5.877924 2.182545 6.069100 7.055386 5.755336 7.962944 6.840989 7.874826 3.092732 2.535278 7.298832 5.639289 3.167344 3.857101 7.785107 7.442858 1.773375 0.000000 5.900696 3.728229 5.331756 6.679685 2.176836 5.469212 2.823270 6.937756 1.109215 6.814774 8.323351 2.182302 7.054204 8.014820 8.404239 9.222093 9.399705 6.803563 7.596895 2.522970 3.095656 4.503030 5.656312 2.615960 3.819316 6.198715 7.084966 0.000000 4.281693 2.908340 4.193054 5.181937 2.172934 4.002584 2.820634 5.321106 1.107119 5.654180 6.763218 2.186885 6.112325 6.708608 7.454548 7.948529 8.280094 5.486909 6.086175 3.089256 2.541103 3.050584 4.420297 3.134668 3.844304 4.642301 5.363016 1.774918 0.000000 5.324070 8.357850 7.552020 3.531227 8.246650 4.782666 9.074236 2.201132 7.758382 8.387289 1.105185 7.258739 9.583494 8.167821 10.462853 9.187515 10.289503 3.799826 3.823228 9.018905 7.500155 4.951942 5.682243 9.879454 9.624602 2.530873 2.529492 8.701157 7.124301 0.000000 5.375713 8.364109 7.369449 2.832323 7.735268 4.261252 8.740986 2.199555 7.417554 8.481206 1.106769 6.716361 9.765415 8.319003 10.761029 9.471726 10.634906 2.592210 3.170579 8.342977 6.885397 4.469897 4.926811 9.616930 9.182906 2.552764 3.109672 8.434121 7.011131 1.787176 0.000000 4.847528 8.285034 7.010640 2.834274 8.223450 4.285886 8.971555 2.197678 8.068023 7.768916 1.106431 7.674315 9.085108 7.345576 9.905444 8.343788 9.579688 3.146642 2.622528 8.958235 7.315477 4.826920 4.963118 9.903738 9.329842 3.110104 2.547445 9.106840 7.507940 1.786447 1.786637 0.000000 6.057891 5.393986 6.356920 5.784077 3.531024 5.074800 4.783978 5.777108 2.201544 7.997302 6.885038 1.105244 8.586580 8.927048 9.945986 10.239610 10.704630 5.649642 6.858591 3.814249 3.811261 3.975843 5.484781 4.966184 5.686071 4.826299 6.211835 2.530415 2.533601 7.165163 6.779981 7.831561 0.000000 6.383341 5.452856 6.207333 6.058274 2.838308 5.186845 4.277278 6.482486 2.202106 8.002306 7.612441 1.106616 8.594512 8.984319 10.002606 10.337603 10.800800 5.760012 7.042533 2.615828 3.153722 4.200725 5.229858 4.509209 4.942187 5.709489 7.017484 2.550492 3.113952 8.108265 7.390908 8.447478 1.787318 0.000000 4.915036 4.926357 5.255703 4.336559 2.834022 3.593221 4.275861 4.696975 2.199129 7.035013 5.851434 1.107288 7.836568 7.834657 9.215753 9.213338 9.837263 4.106933 5.364470 3.166923 2.605800 2.567474 3.847550 4.831230 4.961976 3.949680 5.259714 3.109606 2.553875 6.372498 5.698832 6.678586 1.786443 1.785735 0.000000 4.758665 2.727474 3.022896 7.446810 5.343200 6.093765 4.041464 7.981042 6.083143 2.179507 9.437722 7.475635 1.095355 3.444284 2.180285 3.922083 3.445149 8.233368 7.576062 6.118227 5.378751 6.190204 6.033846 4.372425 3.903152 8.062283 7.425114 6.351549 5.620731 9.944295 10.087573 9.578754 8.117531 8.084001 7.521442 0.000000 2.870117 4.961886 2.971242 4.967742 6.585081 4.310644 6.158668 5.651276 7.305662 2.185355 6.711776 8.082720 3.445820 1.095312 3.920994 2.176061 3.442637 5.888539 4.495549 7.428270 5.863004 5.136156 4.260880 7.077073 5.988056 6.309145 5.060713 8.129556 6.723830 7.371311 7.442506 6.408477 8.749022 8.808175 7.522171 4.351368 0.000000 6.414484 5.164149 5.064724 9.195240 7.838831 8.031127 6.534778 9.640270 8.542724 3.443061 10.970361 9.920577 2.172935 3.921515 1.095786 3.439223 2.180472 10.094270 9.105319 8.602551 7.805288 8.314117 7.995944 6.793231 6.306576 9.887793 8.909298 8.791135 7.990862 11.412990 11.750726 10.930566 10.513556 10.569766 9.911887 2.502895 5.016735 0.000000 5.168498 6.618346 5.031178 7.330728 8.728518 6.775411 8.014657 7.819059 9.447964 3.445374 8.734570 10.381310 3.922549 2.172554 3.439055 1.095781 2.181182 8.290703 6.759870 9.574312 8.142537 7.558677 6.755931 8.777399 7.767623 8.516118 7.058744 10.145983 8.797621 9.255785 9.574396 8.292892 11.004023 11.128875 9.908237 5.017814 2.497618 4.348465 0.000000 6.581901 6.707768 5.819760 9.159419 9.245807 8.311165 8.175403 9.584122 9.967088 3.936273 10.685117 11.163876 3.445899 3.444879 2.181337 2.181563 1.095754 10.128959 8.788495 10.067797 8.934330 8.873586 8.291233 8.677355 7.905531 10.087085 8.768986 10.431832 9.325836 11.129170 11.544442 10.400967 11.764945 11.885390 10.923050 4.350569 4.346862 2.515521 2.515465 0.000000 0.3489869 0.2112505 0.1392273 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= 224 224 224 224 224 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 61149 LenC2= 10941 LenP2D= 31795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.13D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 223 223 224 224 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1683.20264630034 -1683.30212659694 -0.099480296602 -1683.61889746846 -0.316770871526 -1683.61681665411 0.002080814358 -1683.62812928456 -0.011312630457 -1683.63185639512 -0.003727110561 -1683.63191478951 -0.000058394381 -1683.63192275703 -0.000007967530 -1683.63226528500 -0.000342527961 -1683.63226715103 -0.000001866037 -1683.63226688864 0.000000262397 -1683.63226734528 -0.000000456641 -1683.63226735154 -0.000000006259 -1683.63226735275 -0.000000001212 -1683.63226735281 -0.000000000060 -1683.63226735284 -0.000000000030 -1683.63226735 16 1.678387114453e+03 -7.068222440465e+03 2.157598249429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. 1.58234232e-01 9.35913670e-02 5.51461965e-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 16 16 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036957884 -0.003263095 -0.035490595 0.016083006 0.026922046 -0.040084041 0.018066166 -0.039013099 0.052594639 -0.009282797 0.004067988 0.003613063 0.006535698 0.008028872 0.003185689 -0.000370908 0.004220502 0.019610168 0.000921641 0.003250204 0.020021851 0.002098723 0.000221396 -0.004519219 0.000105444 -0.002969012 -0.003615381 -0.004422514 0.016461103 0.006402231 -0.001992590 0.003361448 -0.004154401 0.004599992 -0.000442556 -0.003321348 0.002873143 0.003480865 -0.011034948 -0.002145598 -0.009359482 0.007015654 0.002625878 0.001543961 -0.008597672 -0.001063581 -0.007997064 0.004246122 0.001856544 -0.009256014 -0.005534366 0.001296011 0.001777746 -0.000404604 0.002408916 0.000166334 -0.000099755 0.001196682 -0.001922235 0.000317899 -0.000827418 -0.002183372 0.000357663 -0.000682304 -0.000020324 -0.001421277 0.002015910 -0.001913501 -0.001921399 -0.000012462 0.000488706 -0.001744008 -0.001736244 -0.001162610 -0.001837747 0.000233103 0.000389645 0.002028912 -0.000451014 -0.000803876 0.001800786 -0.000161399 0.000166878 0.002000981 -0.000918153 0.001028609 0.001325205 -0.000934101 0.004405054 -0.004552455 -0.003002599 0.002235227 0.006333577 -0.002522502 -0.005904528 -0.001855976 0.005198122 -0.001964291 -0.003250083 0.002022295 0.003397689 0.006121217 -0.003795331 0.003923533 -0.003808358 0.000052832 0.003276654 0.002286375 -0.000658868 0.003677286 0.002787164 0.001254225 0.000293976 -0.004886062 -0.000460823 -0.004525149 0.002491601 0.000954758 -0.004085515 -0.002407099 0.052594639 0.010147460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1683.66441892506 -1683.66443371293 -0.000014787874 -1683.66443367670 0.000000036234 -1683.66443379953 -0.000000122830 -1683.66443383145 -0.000000031921 -1683.66443383310 -0.000000001655 -1683.66443383326 -0.000000000153 -1683.66443383324 0.000000000014 -1683.66443383 8 1.677270206348e+03 -7.064627822891e+03 2.156394513245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.076663 -88.076569 -76.386379 -9.926735 -9.926613 -9.925089 -9.912562 -9.911780 -9.911269 -9.910948 -9.910618 -9.900292 -9.898783 -9.890230 -9.888917 -9.882606 -9.880856 -7.676783 -7.676708 -6.360615 -5.699549 -5.699375 -5.695952 -5.695713 -5.686509 -5.686354 -4.578726 -4.577291 -4.571695 -0.780564 -0.735651 -0.731866 -0.697761 -0.680430 -0.677339 -0.677131 -0.631724 -0.615810 -0.575579 -0.554745 -0.547415 -0.545601 -0.519168 -0.511353 -0.493601 -0.455225 -0.418015 -0.415249 -0.407728 -0.404804 -0.396250 -0.391193 -0.382248 -0.380612 -0.376963 -0.360541 -0.357759 -0.351150 -0.337085 -0.333722 -0.328668 -0.308398 -0.305838 -0.303494 -0.300814 -0.300452 -0.293921 -0.290471 -0.284339 -0.281887 -0.278513 -0.264678 -0.247816 -0.229905 -0.219706 -0.197628 -0.189275 -0.079559 -0.061880 -0.037795 -0.029246 0.001712 0.015510 0.034067 0.073066 0.091537 0.093854 0.101182 0.105821 0.114123 0.117419 0.124815 0.130265 0.131950 0.133761 0.138092 0.146669 0.155689 0.157575 0.159250 0.162421 0.164098 0.166309 0.170396 0.177308 0.183464 0.197530 0.198781 0.201871 0.208678 0.214189 0.218207 0.221761 0.227821 0.231935 0.236665 0.257934 0.260411 0.269690 0.272885 0.276635 0.278397 0.282140 0.292491 0.294300 0.296338 0.298371 0.311386 0.324201 0.324958 0.331896 0.336778 0.339918 0.347178 0.352021 0.357313 0.358468 0.369905 0.374974 0.386845 0.392266 0.396749 0.403306 0.408311 0.411408 0.419911 0.423200 0.428966 0.433646 0.440562 0.453103 0.463817 0.472198 0.475285 0.482699 0.502617 0.512116 0.532032 0.552790 0.573950 0.582253 0.593817 0.608736 0.612480 0.629008 0.651377 0.662292 0.671396 0.686349 0.733899 0.743514 0.755260 0.773888 0.834764 0.843771 0.867050 0.873181 0.894066 0.899669 0.908969 0.937471 0.960853 0.961365 0.964859 0.982676 0.991708 1.004271 1.010616 1.018753 1.040841 1.045538 1.058566 1.085100 1.089969 1.111271 1.118527 1.120423 1.136273 1.170378 1.177093 1.189948 1.200811 1.204281 1.227443 1.242961 1.274597 1.283623 1.316520 1.371421 1.387368 1.473290 4.649865 4.763727 4.812543 5.119392 5.148561 5.172265 5.225446 5.270956 5.319753 6.351194 7.359045 7.406199 22.299715 22.484599 22.491790 22.542647 22.546233 22.585840 22.592215 22.637622 22.640539 22.646035 22.661326 22.664391 22.671198 22.768733 166.729718 191.588143 191.634294 121.096345 121.096279 106.130854 15.958089 15.955938 15.957670 15.955296 15.956084 15.955957 15.955845 15.955464 15.958338 15.958131 15.958974 15.958936 15.957772 15.957774 18.393797 18.393826 15.601955 17.454533 17.455050 17.460676 17.460994 17.473172 17.473809 14.665975 14.668465 14.676298 1.492311 1.470287 1.433517 1.620821 1.600024 1.602640 1.599991 1.705090 1.833032 1.599557 1.501301 1.586643 1.545683 1.365036 1.341068 1.635847 1.239468 0.954077 0.934103 1.303705 1.258938 1.114352 1.120543 1.050407 1.058165 1.178672 1.124305 1.162610 1.333458 1.099902 1.146838 1.093813 1.358815 1.312787 1.342694 1.401502 1.317595 1.335248 1.399814 1.258127 1.149892 1.266393 1.625632 1.434737 1.146419 1.511565 1.846473 1.918911 2.042005 1.896121 1.593887 1.629191 1.945880 1.995968 1.843066 1.125626 1.339850 1.306420 1.143039 1.095584 1.156617 1.113261 1.123688 1.066202 1.127355 1.123839 1.170657 0.944952 1.189016 1.269712 1.206966 1.184220 1.197801 1.354981 1.130025 1.037632 0.955960 1.112460 1.199699 1.188724 1.164071 1.175489 1.130605 1.284837 1.174105 1.424082 1.492358 1.170637 1.338449 1.307827 1.366528 1.300680 1.450647 1.302891 1.274537 1.306534 1.318837 1.578852 1.401612 1.467386 1.393740 1.452442 1.469502 1.657482 1.429371 1.633724 1.598859 1.713669 1.596409 1.470062 1.652988 1.637424 1.880303 1.685462 1.807879 1.925078 2.036362 2.330463 2.272650 2.545085 2.116556 2.247715 2.059848 2.345186 2.015616 1.960542 2.161100 2.469693 2.156329 2.336673 2.376682 2.305958 2.207470 3.185864 2.443005 2.322904 2.093980 2.559688 2.451552 2.720948 2.692266 2.744078 2.671699 2.515891 2.646501 2.670102 2.954914 2.979413 2.991759 3.099758 2.901506 3.029478 3.068089 3.021882 3.067068 3.052112 3.089397 3.010734 3.021774 2.937912 2.778247 2.591788 2.653810 2.589587 2.592806 2.620826 2.589112 2.684559 2.648315 2.605291 2.700576 2.714707 2.620268 2.615552 2.604345 2.679919 2.749668 2.805646 2.718071 2.696410 2.702730 2.891824 11.500085 11.477621 11.478584 13.861531 13.863172 13.862176 13.841930 13.840572 13.861145 25.461129 29.685588 29.693234 57.407924 57.414387 57.412898 57.407358 57.406830 57.404664 57.405900 57.392889 57.389576 57.388583 57.381041 57.372156 57.384276 57.380857 431.457012 495.112766 495.163018 1.677270206348D+03 PT12911.400S Sat Nov 4 18:03:52 2017 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 S S P C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.002810 -0.020151 0.128178 -0.353988 -0.354500 -0.658446 -0.651904 -0.328857 -0.328475 -0.137879 -0.695378 -0.695306 -0.194788 -0.279245 -0.227753 -0.215188 -0.234154 0.210292 0.222210 0.210157 0.221503 0.255072 0.273226 0.261096 0.266632 0.191427 0.226661 0.192098 0.224006 0.220750 0.208276 0.214574 0.220717 0.208837 0.214222 0.256661 0.250301 0.234062 0.233856 0.234006 0.00000 -9.92509 -9.91256 -9.91178 -9.91127 -9.91095 -9.91062 -9.90029 -9.89878 -9.89023 -9.88892 -9.88261 -9.88086 -7.67678 -7.67671 -6.36061 -5.69955 -5.69938 -5.69595 -5.69571 -5.68651 -5.68635 -4.57873 -4.57729 -4.57169 -0.78056 -0.73565 -0.73187 -0.69776 -0.68043 -0.67734 -0.67713 -0.63172 -0.61581 -0.57558 -0.55474 -0.54741 -0.54560 -0.51917 -0.51135 -0.49360 -0.45523 -0.41801 -0.41525 -0.40773 -0.40480 -0.39625 -0.39119 -0.38225 -0.38061 -0.37696 -0.36054 -0.35776 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74111 1.22725 0.97885 1.00828 1.07277 0.91962 1.79663 1.79575 1.80075 0.21206 0.21169 0.21157 0.65953 0.65823 0.71444 0.70410 0.57840 0.75069 0.74111 1.22725 0.97896 1.00792 1.07265 0.90852 1.79466 1.80386 1.79471 0.21215 0.21049 0.21256 0.63835 0.76103 0.63482 0.58596 0.82912 0.62658 0.74267 1.22661 0.96297 1.02055 1.01513 1.03309 1.82266 1.82628 1.83218 0.16812 0.16698 0.16571 0.45020 0.50654 0.56918 0.38050 0.24077 0.64444 1.17432 0.81425 0.72516 0.60792 0.85723 0.90827 0.88496 0.06678 0.15384 0.13340 1.17432 0.81423 0.72665 0.59908 0.91089 0.85550 0.88365 0.18872 0.02298 0.14235 1.17438 0.81416 0.71647 0.79615 0.90837 0.83787 0.87420 0.15660 0.17123 0.21455 1.17439 0.81419 0.71718 0.79024 0.87831 0.88399 0.85432 0.20894 0.17261 0.19417 1.17430 0.81432 0.72556 0.60230 0.87189 0.90628 0.87432 0.07474 0.15757 0.12592 1.17430 0.81433 0.72492 0.60248 0.91182 0.85597 0.88672 0.16948 0.04181 0.14039 1.17444 0.81404 0.73848 0.61165 0.91392 0.85974 0.80196 0.02179 0.03922 0.19729 1.17426 0.81438 0.72501 0.68538 0.87369 0.90909 0.91743 0.14578 0.21073 0.22923 1.17426 0.81437 0.72489 0.68835 0.90450 0.88326 0.91085 0.20630 0.15897 0.21981 1.17442 0.81405 0.75692 0.53843 0.93368 0.89391 0.77373 0.19773 -0.01512 0.17171 1.17442 0.81407 0.75722 0.53072 0.91675 0.89728 0.78685 0.11756 0.00763 0.23118 1.17443 0.81414 0.75695 0.51875 0.91940 0.89418 0.78777 0.07929 0.05156 0.22773 1.17443 0.81415 0.75702 0.51790 0.92606 0.89230 0.78304 0.12833 0.03830 0.19286 1.17443 0.81417 0.75757 0.52784 0.90219 0.91401 0.78214 -0.01455 0.15949 0.21106 0.51123 0.28550 0.51100 0.27627 0.51116 0.28677 0.51342 0.26764 0.51174 0.23083 0.51008 0.22455 0.50882 0.23135 0.51009 0.21899 0.51326 0.29408 0.51238 0.26901 0.51358 0.29586 0.51047 0.26688 0.51095 0.26988 0.51069 0.28408 0.51055 0.27877 0.51098 0.26865 0.51074 0.28172 0.51121 0.28604 0.51090 0.22432 0.51295 0.22757 0.51548 0.25431 0.51547 0.25433 0.51557 0.25349 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 S S P C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.041703 -0.040699 0.225431 -0.326121 -0.318392 -0.663965 -0.688335 -0.327219 -0.322218 -0.172525 -0.684983 -0.685563 -0.239462 -0.233675 -0.224204 -0.224398 -0.228355 0.203267 0.212724 0.202069 0.218940 0.257434 0.265374 0.259838 0.270921 0.192663 0.218615 0.190552 0.222643 0.219171 0.205226 0.210678 0.220376 0.207532 0.202752 0.264780 0.259477 0.230213 0.230194 0.230944 0.00000 7.78986168e-02 2.11258532e-01 7.36524521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1980 0.5370 1.8721 1.9576 -118.7326 -114.5167 -131.9089 1.5105 0.4479 5.3539 2.9868 7.2027 -10.1895 1.5105 0.4479 5.3539 -45.6903 76.1950 116.7781 -27.7368 46.6076 42.1302 -22.5058 54.4008 -2.2323 8.0886 -3891.9164 -5871.5787 -703.2413 332.4650 -0.2354 322.6605 -262.2357 -10.9490 -533.0855 -1637.2075 -775.2740 -1151.4167 -148.8935 -44.9054 74.2497 0 -1683.6644338 6.394E-9 3.784E-6 2.2205833,5.3550371,-7.5756204,1.1230076,0.3330332,3.9804838 C01 [X(C14H23P1S2)] 0.0778986 0.2112585 0.7365245 @ -0.000010146 0.000003671 -0.000003636 -0.000012775 -0.000008281 0.000010291 0.000020308 0.000005468 -0.000007441 0.000004575 -0.000001485 0.000001685 -0.000002396 0.000001885 -0.000006882 -0.000000720 -0.000003182 0.000000120 0.000002932 0.000009550 0.000001524 0.000000440 -0.000002340 0.000003017 -0.000004375 -0.000000858 0.000002577 0.000006373 -0.000000330 -0.000000872 -0.000003309 -0.000002480 0.000003527 -0.000000664 0.000000413 -0.000001662 -0.000002340 0.000003856 -0.000000812 0.000000966 -0.000000980 0.000000371 0.000000538 -0.000002124 -0.000003111 0.000003730 0.000001761 0.000001925 0.000005221 0.000000952 -0.000001229 -0.000000726 -0.000001858 0.000003833 -0.000000030 -0.000002175 0.000001745 0.000002922 0.000002313 -0.000000809 0.000000303 -0.000001306 -0.000003549 -0.000002972 -0.000000076 -0.000000036 0.000000321 -0.000000178 0.000001606 -0.000001153 0.000002944 -0.000005036 0.000000072 0.000002056 -0.000002744 -0.000003390 -0.000001974 0.000002111 -0.000001619 -0.000002401 0.000001706 -0.000001104 0.000002547 -0.000002986 -0.000002175 0.000001816 -0.000001712 -0.000003479 -0.000003193 0.000004410 -0.000001288 -0.000003450 0.000003798 -0.000000814 -0.000003199 0.000003923 -0.000003835 0.000001200 -0.000001887 -0.000002012 0.000000090 -0.000002289 -0.000001035 0.000001161 0.000000830 0.000002427 0.000000329 -0.000001729 0.000002884 -0.000001442 0.000000786 0.000002114 0.000001782 -0.000001914 0.000003100 -0.000001131 0.000001037 0.000003129 0.000000647 -0.000000486 263.2535609999998 AuxInfo=1/0/N:17,15,16,13,14,10,3;11,8,4,6,1;12,9,5,7,2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;2*5.1/rA:40S1S1P1CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s3;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000200832 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.2535609999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,3;11,8,4,6,1;12,9,5,7,2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;2*5.1/rA:40S1S1P1CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s3;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26063.inp" -scrdir="/scratch/" chk=000200832-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 000200832 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 32 32 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 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 (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| 0.000215 0.000058 0.098363 0.027284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.2986610056 240 536 240 77 77 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 40 40 40 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 0 263.2535609999998 AuxInfo=1/0/N:17,15,16,13,14,10,3;11,8,4,6,1;12,9,5,7,2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;2*5.1/rA:40S1S1P1CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s3;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677138 0.000000 2.318269 2.325491 0.000000 2.833836 5.882512 4.601121 0.000000 4.668047 2.899610 3.704912 5.500978 0.000000 1.909527 4.418335 3.204884 1.538978 4.106537 0.000000 4.751919 1.909359 3.195984 6.285874 1.537150 4.772629 0.000000 3.308457 6.332025 5.425668 1.546274 6.198572 2.590665 6.973345 0.000000 4.966294 3.379190 4.586545 5.587563 1.544293 4.384265 2.591209 5.920615 0.000000 3.154105 3.232904 1.890074 5.818951 5.424071 4.663415 4.585903 6.453249 6.203292 0.000000 4.709032 7.873010 6.862848 2.566947 7.629104 3.956551 8.478933 1.543345 7.313714 7.795402 0.000000 5.525218 4.784503 5.576169 5.341825 2.567560 4.457447 3.957993 5.618661 1.544007 7.311716 6.820624 0.000000 4.391340 3.332881 2.894179 7.130213 5.887649 5.898488 4.742925 7.676975 6.645610 1.418391 9.060578 7.935511 0.000000 3.339186 4.557666 2.861376 5.785646 6.556101 4.931037 5.885622 6.404341 7.304493 1.421311 7.567208 8.261805 2.451789 0.000000 5.450048 4.687601 4.207276 8.199231 7.297543 7.086439 6.116175 8.682611 8.029915 2.454031 9.984096 9.326490 1.413325 2.825755 0.000000 4.646543 5.621492 4.184419 7.064550 7.844420 6.306025 7.036043 7.583862 8.580728 2.455726 8.655612 9.603973 2.826793 1.412312 2.443836 0.000000 5.561144 5.680780 4.724630 8.176870 8.171026 7.265853 7.139489 8.647613 8.904830 2.840523 9.808729 10.085453 2.452880 2.452186 1.413478 1.414323 0.000000 3.810906 6.504432 5.295743 1.110775 5.621662 2.152835 6.610837 2.177300 5.705567 6.683816 2.782901 5.191958 7.984225 6.712706 9.108503 8.020388 9.130392 0.000000 3.000214 6.375489 4.755661 1.108045 6.247576 2.175183 6.882867 2.185362 6.504177 5.730108 2.807596 6.361657 7.112737 5.442059 8.059189 6.635934 7.859322 1.779249 0.000000 5.639524 3.859457 4.557882 6.198628 1.111380 4.877444 2.153655 6.998238 2.178610 6.284585 8.356788 2.799343 6.705975 7.411980 8.102094 8.692964 9.001249 6.153633 6.935756 0.000000 3.917932 3.099937 3.162378 4.530805 1.108891 3.134600 2.170907 5.390738 2.183977 5.017877 6.792728 2.793600 5.727200 5.986675 7.132458 7.341100 7.842018 4.636268 5.224358 1.776126 0.000000 2.476913 4.095419 3.489086 2.193688 3.398778 1.103925 4.273317 2.831356 3.411128 5.100140 4.259605 3.397952 6.178978 5.605919 7.453233 6.986338 7.807477 2.538232 3.101650 4.193901 2.560840 0.000000 2.472997 4.524506 3.017552 2.194397 3.948491 1.103555 4.586120 3.544629 4.582129 4.596608 4.757337 4.690653 5.842902 4.881728 7.047491 6.275690 7.237087 2.480621 2.521513 4.556407 2.864781 1.802489 0.000000 5.690425 2.415720 4.161161 7.267298 2.196738 5.776510 1.105350 7.842736 2.834424 5.334398 9.354006 4.275681 5.241356 6.700497 6.539392 7.753971 7.690593 7.582366 7.913610 2.551355 3.102321 5.182682 5.657675 0.000000 5.031517 2.472539 3.113000 6.585101 2.198005 5.060210 1.102666 7.460796 3.546738 4.420606 8.938782 4.762085 4.556214 5.688340 5.886047 6.797048 6.886242 6.884733 7.048139 2.477542 2.530666 4.755428 4.648782 1.792831 0.000000 3.666065 6.113866 5.599863 2.177895 5.747378 2.803649 6.639682 1.109059 5.233250 6.782073 2.184544 4.807514 7.902595 6.944544 8.994373 8.167519 9.117835 2.532462 3.096015 6.531842 5.070129 2.591757 3.809404 7.415203 7.255733 0.000000 2.846990 6.010879 5.125713 2.180519 6.388216 2.843005 6.942156 1.107702 6.118368 5.877924 2.182546 6.069100 7.055386 5.755336 7.962944 6.840990 7.874826 3.092732 2.535279 7.298832 5.639289 3.167344 3.857102 7.785107 7.442858 1.773375 0.000000 5.900695 3.728228 5.331756 6.679685 2.176836 5.469212 2.823271 6.937755 1.109215 6.814774 8.323350 2.182301 7.054204 8.014819 8.404239 9.222093 9.399704 6.803563 7.596895 2.522970 3.095656 4.503030 5.656312 2.615961 3.819316 6.198715 7.084965 0.000000 4.281692 2.908339 4.193054 5.181937 2.172934 4.002584 2.820634 5.321106 1.107120 5.654181 6.763218 2.186885 6.112325 6.708607 7.454548 7.948529 8.280093 5.486909 6.086175 3.089257 2.541103 3.050585 4.420297 3.134669 3.844304 4.642301 5.363016 1.774918 0.000000 5.324070 8.357849 7.552019 3.531226 8.246650 4.782666 9.074236 2.201131 7.758382 8.387288 1.105184 7.258739 9.583494 8.167821 10.462853 9.187515 10.289503 3.799825 3.823228 9.018905 7.500155 4.951941 5.682243 9.879454 9.624601 2.530873 2.529491 8.701156 7.124301 0.000000 5.375712 8.364108 7.369448 2.832322 7.735267 4.261251 8.740985 2.199555 7.417554 8.481206 1.106768 6.716361 9.765415 8.319003 10.761028 9.471726 10.634905 2.592209 3.170578 8.342976 6.885397 4.469897 4.926811 9.616929 9.182906 2.552763 3.109671 8.434120 7.011130 1.787176 0.000000 4.847528 8.285034 7.010640 2.834273 8.223450 4.285886 8.971555 2.197678 8.068023 7.768917 1.106431 7.674315 9.085108 7.345576 9.905444 8.343789 9.579688 3.146641 2.622528 8.958234 7.315477 4.826919 4.963118 9.903738 9.329842 3.110104 2.547445 9.106839 7.507940 1.786446 1.786637 0.000000 6.057891 5.393986 6.356919 5.784077 3.531024 5.074800 4.783978 5.777108 2.201543 7.997301 6.885038 1.105243 8.586580 8.927048 9.945986 10.239610 10.704630 5.649642 6.858591 3.814248 3.811261 3.975843 5.484781 4.966184 5.686070 4.826299 6.211835 2.530414 2.533601 7.165163 6.779980 7.831561 0.000000 6.383342 5.452856 6.207333 6.058275 2.838308 5.186845 4.277279 6.482486 2.202106 8.002307 7.612441 1.106616 8.594513 8.984319 10.002606 10.337603 10.800800 5.760012 7.042533 2.615828 3.153722 4.200726 5.229858 4.509210 4.942188 5.709489 7.017485 2.550492 3.113953 8.108265 7.390908 8.447478 1.787318 0.000000 4.915036 4.926356 5.255703 4.336560 2.834022 3.593221 4.275861 4.696975 2.199129 7.035013 5.851435 1.107288 7.836568 7.834657 9.215752 9.213338 9.837263 4.106934 5.364470 3.166923 2.605799 2.567475 3.847551 4.831230 4.961976 3.949680 5.259714 3.109605 2.553875 6.372498 5.698831 6.678586 1.786443 1.785735 0.000000 4.758665 2.727474 3.022896 7.446810 5.343200 6.093765 4.041464 7.981042 6.083144 2.179507 9.437722 7.475635 1.095355 3.444284 2.180285 3.922083 3.445149 8.233369 7.576062 6.118227 5.378751 6.190204 6.033846 4.372425 3.903152 8.062284 7.425114 6.351549 5.620731 9.944295 10.087573 9.578754 8.117530 8.084002 7.521442 0.000000 2.870117 4.961886 2.971243 4.967742 6.585080 4.310644 6.158668 5.651275 7.305663 2.185356 6.711776 8.082720 3.445821 1.095312 3.920994 2.176061 3.442637 5.888539 4.495549 7.428271 5.863004 5.136155 4.260879 7.077074 5.988056 6.309145 5.060713 8.129556 6.723830 7.371310 7.442505 6.408477 8.749022 8.808175 7.522171 4.351369 0.000000 6.414484 5.164149 5.064724 9.195240 7.838830 8.031126 6.534777 9.640269 8.542724 3.443060 10.970361 9.920577 2.172935 3.921515 1.095786 3.439223 2.180472 10.094270 9.105318 8.602551 7.805288 8.314117 7.995943 6.793230 6.306576 9.887793 8.909298 8.791135 7.990862 11.412989 11.750725 10.930566 10.513555 10.569766 9.911886 2.502894 5.016735 0.000000 5.168498 6.618346 5.031178 7.330728 8.728518 6.775411 8.014657 7.819059 9.447964 3.445374 8.734570 10.381310 3.922548 2.172554 3.439055 1.095781 2.181182 8.290703 6.759870 9.574312 8.142537 7.558676 6.755931 8.777399 7.767622 8.516118 7.058743 10.145983 8.797620 9.255784 9.574395 8.292892 11.004023 11.128875 9.908237 5.017814 2.497618 4.348465 0.000000 6.581901 6.707769 5.819761 9.159419 9.245807 8.311165 8.175403 9.584122 9.967089 3.936273 10.685117 11.163877 3.445900 3.444880 2.181338 2.181563 1.095755 10.128959 8.788495 10.067797 8.934331 8.873586 8.291233 8.677356 7.905531 10.087086 8.768986 10.431833 9.325837 11.129170 11.544441 10.400967 11.764945 11.885391 10.923050 4.350569 4.346862 2.515522 2.515465 0.000000 C14H23PS2 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 0 263.2535609999998 AuxInfo=1/0/N:17,15,16,13,14,10,3;11,8,4,6,1;12,9,5,7,2/E:(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1;2*5.1/rA:40S1S1P1CCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s3;s8;s9;s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3489869 0.2112505 0.1392273 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= 12880 NPrTT= 61149 LenC2= 10941 LenP2D= 31795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.13D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 222 222 223 223 224 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1683.23834791925 -1683.22842175928 0.009926159968 -1683.60782362551 -0.379401866235 -1683.63672636088 -0.028902735368 -1683.65747116052 -0.020744799644 -1683.66371053963 -0.006239379106 -1683.66412034650 -0.000409806865 -1683.66417132057 -0.000050974078 -1683.66417412488 -0.000002804305 -1683.66431158177 -0.000137456894 -1683.66431244603 -0.000000864259 -1683.66431200355 0.000000442478 -1683.66431347758 -0.000001474027 -1683.66431351062 -0.000000033036 -1683.66431351115 -0.000000000530 -1683.66431351125 -0.000000000106 -1683.66431351129 -0.000000000035 -1683.66431351 17 1.677270769242e+03 -7.064629349285e+03 2.156395605526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 740000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.46D+02 1.03D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.63D+02 1.76D+00. 120 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.54D-01 9.27D-02. 120 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.69D-04 1.62D-03. 61 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.54D-08 1.50D-05. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.09D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 7.36D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 549 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.856 -6.983 249.475 13.608 7.375 140.043 461.221 3.612 497.853 33.624 33.049 279.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3390.800S Sat Nov 4 18:18:07 2017 -88.07661 -88.07656 -76.38635 -9.92673 -9.92661 -9.92509 -9.91256 -9.91177 -9.91126 -9.91094 -9.91061 -9.90029 -9.89879 -9.89023 -9.88892 -9.88261 -9.88086 -7.67674 -7.67670 -6.36059 -5.69951 -5.69936 -5.69591 -5.69570 -5.68650 -5.68631 -4.57870 -4.57727 -4.57167 -0.78055 -0.73565 -0.73187 -0.69776 -0.68043 -0.67734 -0.67713 -0.63172 -0.61581 -0.57557 -0.55474 -0.54741 -0.54560 -0.51917 -0.51135 -0.49360 -0.45522 -0.41802 -0.41525 -0.40772 -0.40480 -0.39625 -0.39119 -0.38225 -0.38061 -0.37696 -0.36054 -0.35776 -0.35115 -0.33708 -0.33372 -0.32867 -0.30839 -0.30583 -0.30349 -0.30081 -0.30045 -0.29392 -0.29047 -0.28434 -0.28189 -0.27851 -0.26467 -0.24781 -0.22990 -0.21968 -0.19762 -0.18925 -0.07955 -0.06187 -0.03779 -0.02924 0.00174 0.01552 0.03408 0.07307 0.09154 0.09386 0.10118 0.10582 0.11412 0.11742 0.12481 0.13027 0.13196 0.13376 0.13809 0.14667 0.15569 0.15758 0.15925 0.16242 0.16410 0.16631 0.17040 0.17730 0.18346 0.19753 0.19878 0.20187 0.20868 0.21420 0.21821 0.22176 0.22781 0.23194 0.23666 0.25795 0.26042 0.26969 0.27289 0.27662 0.27839 0.28214 0.29250 0.29430 0.29634 0.29838 0.31139 0.32421 0.32497 0.33190 0.33677 0.33993 0.34718 0.35202 0.35732 0.35846 0.36992 0.37499 0.38685 0.39228 0.39672 0.40326 0.40834 0.41141 0.41992 0.42320 0.42897 0.43366 0.44056 0.45311 0.46381 0.47220 0.47528 0.48269 0.50261 0.51216 0.53204 0.55280 0.57395 0.58225 0.59382 0.60873 0.61246 0.62903 0.65146 0.66235 0.67139 0.68637 0.73390 0.74351 0.75530 0.77390 0.83477 0.84379 0.86705 0.87320 0.89407 0.89968 0.90896 0.93749 0.96085 0.96137 0.96486 0.98267 0.99170 1.00427 1.01064 1.01875 1.04084 1.04554 1.05857 1.08510 1.08997 1.11127 1.11852 1.12043 1.13627 1.17039 1.17709 1.18994 1.20081 1.20428 1.22745 1.24297 1.27461 1.28363 1.31651 1.37142 1.38737 1.47328 4.64988 4.76375 4.81256 5.11942 5.14858 5.17229 5.22546 5.27100 5.31981 6.35123 7.35908 7.40621 22.29972 22.48459 22.49178 22.54265 22.54623 22.58583 22.59221 22.63763 22.64053 22.64603 22.66132 22.66439 22.67119 22.76874 166.72975 191.58819 191.63431 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 S S P C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.041746 -0.040645 0.225684 -0.326232 -0.318361 -0.663891 -0.688473 -0.327224 -0.322292 -0.172695 -0.684955 -0.685503 -0.239547 -0.233497 -0.224188 -0.224422 -0.228347 0.203281 0.212740 0.202086 0.218900 0.257422 0.265365 0.259844 0.270940 0.192654 0.218621 0.190566 0.222653 0.219170 0.205222 0.210672 0.220373 0.207530 0.202740 0.264836 0.259370 0.230200 0.230217 0.230934 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 S S P C C C C C C C C C C C C C C -0.041746 -0.040645 0.225684 0.089789 0.102625 -0.141104 -0.157689 0.084051 0.090928 -0.172695 -0.049892 -0.054861 0.025289 0.025873 0.006012 0.005795 0.002587 0.00000 3.01797405e-01 -1.71015802e-01 6.87892804e-01 2.92855914e+02 -6.98339325e+00 2.49475335e+02 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