Gaussian 09 GINC-KIMIK2063 CBGUSER 000081774 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.4755999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32SSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25321.inp" -scrdir="/scratch/" chk=000081774.chk nprocshared=4 mem=3GB #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 000081774 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 32 32 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 4 8 5 6 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.0486 1.8349 2.0535 1.8088 2.0515 2.0511 2.0514 1.5313 1.5314 1.5314 1.5314 1.5314 1.5313 1.0965 1.0974 1.0942 1.0964 1.0963 1.0964 1.0932 1.098 1.096 1.0961 1.098 1.0934 1.0966 1.0965 1.0965 1.0944 1.0973 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 3 4 1 1 1 9 9 10 2 2 2 12 12 13 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 5 6 6 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 101.024 101.7221 105.5817 105.2183 105.5062 105.471 108.6934 108.3692 108.6963 110.3155 110.4021 110.3062 108.6978 108.3711 108.7035 110.3052 110.399 110.3067 111.8754 109.9358 113.744 106.6908 108.359 105.8307 111.6868 111.7187 110.8333 108.0842 107.1642 107.125 113.5182 109.5858 112.4416 104.9157 109.6108 106.2491 112.5378 109.5454 113.5693 106.1862 109.6137 104.8484 111.8026 111.7542 110.7909 108.0899 107.0634 107.1011 113.7774 109.9113 111.9534 105.7896 108.3564 106.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 8 4 4 4 1 2 3 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 1 1 1 1 2 2 2 2 3 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 7 7 7 4 8 8 8 5 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 9 10 11 6 12 13 14 6 5 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 89.9956 59.9978 179.9025 -60.2025 -90.0027 60.001 179.8968 -60.2024 90.0014 -90.0027 90.0019 54.9546 173.3038 -68.2348 -63.7323 54.617 173.0784 174.0916 -67.5592 50.9022 60.87 -60.3278 -179.7147 179.7546 58.5569 -60.8301 -58.0128 -179.2105 61.4025 75.0353 -168.0414 -50.1181 -44.0999 72.8234 -169.2534 -166.2815 -49.3582 68.565 50.2626 168.1406 -75.0158 -68.4231 49.4549 166.2984 169.4092 -72.7128 44.1308 60.3834 -60.9289 179.7194 179.2685 57.9563 -61.3955 -58.5095 -179.8217 60.8266 68.1302 -173.456 -55.143 -51.0129 67.4008 -174.2862 -173.1797 -54.766 63.547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 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= 10440 NPrTT= 46702 LenC2= 8356 LenP2D= 23160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.89D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00333 0.00350 0.00352 0.00353 0.00362 0.00552 0.00789 0.01464 0.01853 0.02147 0.03120 0.03325 0.03963 0.04037 0.04353 0.05376 0.05381 0.05437 0.05459 0.05480 0.05499 0.05682 0.05694 0.05704 0.05713 0.05752 0.05779 0.05972 0.06007 0.07219 0.07521 0.12308 0.14638 0.15754 0.15960 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16008 0.16016 0.16031 0.16051 0.16068 0.16095 0.16141 0.16320 0.16450 0.16610 0.16849 0.16894 0.17193 0.22493 0.24129 0.25320 0.25373 0.25722 0.26150 0.28138 0.29175 0.29284 0.29299 0.29334 0.29368 0.29384 0.29422 0.29660 0.30977 0.33851 0.33919 0.33993 0.34004 0.34060 0.34067 0.34072 0.34081 0.34087 0.34090 0.34119 0.34132 0.34140 0.34229 0.34335 0.34352 0.34451 0.34517 RFO step: Lambda=-3.01733548D-08. 1 2 0.00143329 0.00000079 0.00000038 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 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 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 4.23450 3.69834 4.23124 3.69710 4.37859 4.38053 4.26370 2.90745 2.92247 2.90695 2.90713 2.92264 2.90742 2.08594 2.09293 2.08708 2.08721 2.08782 2.09153 2.08679 2.09323 2.08541 2.08506 2.09310 2.08680 2.08777 2.08737 2.09171 2.08727 2.09303 2.08605 1.81452 1.81810 1.88996 1.89368 1.87700 1.87627 1.90315 1.78022 1.90915 1.95429 1.95592 1.95226 1.90778 1.77913 1.90547 1.95087 1.95624 1.95541 1.94321 1.91078 1.93660 1.89229 1.89364 1.88587 1.94849 1.94914 1.89846 1.89786 1.88465 1.88304 1.94202 1.90752 1.94714 1.88267 1.88990 1.89285 1.94600 1.90758 1.94209 1.89371 1.88990 1.88287 1.95053 1.94782 1.89798 1.89743 1.88338 1.88448 1.93706 1.91086 1.94392 1.88505 1.89321 1.89224 1.51166 1.03636 3.10557 -1.10815 -1.49449 1.10582 -3.11064 -1.03972 1.44446 -1.58042 1.56854 1.02966 3.12176 -1.08142 -0.92706 1.16504 -3.03814 -3.13727 -1.04517 1.03484 1.07805 -1.05091 -3.12723 3.11051 0.98155 -1.09477 -0.96050 -3.08946 1.11741 1.13241 -3.07347 -0.98033 -0.98039 1.09691 -3.09313 3.09149 -1.11439 0.97875 0.97079 3.06432 -1.14122 -0.98544 1.10809 -3.09745 3.08581 -1.10385 0.97379 1.04870 -1.08021 3.12598 3.08445 0.95553 -1.12146 -0.98634 -3.11526 1.09093 1.08177 -3.12209 -1.02955 -1.03457 1.04475 3.13729 3.03913 -1.16474 0.92780 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00003 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 -0.00015 -0.00015 0.00013 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00007 -0.00009 -0.00006 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00007 0.00009 0.00007 0.00011 0.00040 0.00039 0.00040 0.00012 0.00020 -0.00040 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00007 -0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00017 -0.00018 -0.00017 -0.00018 -0.00020 -0.00018 -0.00023 -0.00024 -0.00023 0.00023 0.00023 0.00021 0.00026 0.00027 0.00024 0.00022 0.00022 0.00020 0.00012 0.00011 0.00012 0.00011 0.00010 0.00011 0.00014 0.00013 0.00014 0.00009 0.00007 0.00008 0.00009 0.00007 0.00008 0.00005 0.00004 0.00005 0.00002 -0.00009 0.00001 -0.00012 0.00020 0.00018 -0.00035 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00013 -0.00010 -0.00020 -0.00009 -0.00003 0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00005 -0.00005 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00049 0.00052 0.00053 0.00053 -0.00011 -0.00017 -0.00021 -0.00021 0.00022 0.00031 0.00048 -0.00006 -0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00008 -0.00004 -0.00006 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00007 -0.00008 -0.00008 -0.00015 -0.00016 -0.00013 -0.00015 -0.00017 -0.00014 -0.00021 -0.00022 -0.00019 0.00024 0.00028 0.00025 0.00029 0.00034 0.00030 0.00033 0.00037 0.00034 0.00028 0.00027 0.00028 0.00029 0.00029 0.00030 0.00024 0.00023 0.00024 0.00025 0.00022 0.00024 0.00016 0.00013 0.00015 0.00022 0.00019 0.00021 0.00005 -0.00006 0.00005 -0.00009 0.00005 0.00003 -0.00022 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00013 0.00014 -0.00015 -0.00027 -0.00018 -0.00009 0.00004 -0.00009 -0.00004 0.00005 -0.00001 0.00004 0.00005 -0.00009 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00006 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00042 0.00058 0.00061 0.00060 0.00000 0.00023 0.00018 0.00019 0.00034 0.00052 0.00008 -0.00010 -0.00006 -0.00009 -0.00005 -0.00001 -0.00004 -0.00014 -0.00010 -0.00013 -0.00016 -0.00018 -0.00018 -0.00014 -0.00016 -0.00016 -0.00008 -0.00010 -0.00010 -0.00032 -0.00035 -0.00031 -0.00034 -0.00036 -0.00032 -0.00043 -0.00046 -0.00042 0.00047 0.00052 0.00045 0.00055 0.00061 0.00054 0.00054 0.00060 0.00053 0.00040 0.00038 0.00041 0.00040 0.00038 0.00041 0.00038 0.00036 0.00039 0.00033 0.00028 0.00032 0.00025 0.00020 0.00023 0.00027 0.00022 0.00026 4.23455 3.69828 4.23128 3.69700 4.37864 4.38056 4.26349 2.90741 2.92247 2.90697 2.90712 2.92265 2.90739 2.08593 2.09293 2.08709 2.08720 2.08782 2.09154 2.08680 2.09324 2.08541 2.08506 2.09312 2.08679 2.08776 2.08737 2.09171 2.08729 2.09303 2.08604 1.81466 1.81823 1.88981 1.89342 1.87682 1.87618 1.90319 1.78013 1.90910 1.95435 1.95591 1.95230 1.90784 1.77904 1.90552 1.95084 1.95622 1.95544 1.94322 1.91075 1.93658 1.89233 1.89364 1.88587 1.94846 1.94917 1.89846 1.89787 1.88464 1.88303 1.94201 1.90754 1.94711 1.88263 1.88990 1.89288 1.94600 1.90756 1.94211 1.89376 1.88991 1.88282 1.95054 1.94783 1.89797 1.89743 1.88338 1.88447 1.93705 1.91084 1.94393 1.88502 1.89322 1.89227 1.51208 1.03695 3.10618 -1.10756 -1.49449 1.10604 -3.11047 -1.03953 1.44480 -1.57990 1.56862 1.02956 3.12170 -1.08152 -0.92711 1.16503 -3.03818 -3.13740 -1.04526 1.03471 1.07788 -1.05109 -3.12741 3.11036 0.98139 -1.09493 -0.96058 -3.08955 1.11731 1.13209 -3.07382 -0.98064 -0.98073 1.09655 -3.09345 3.09106 -1.11485 0.97833 0.97126 3.06484 -1.14077 -0.98488 1.10870 -3.09691 3.08635 -1.10325 0.97432 1.04911 -1.07983 3.12639 3.08485 0.95592 -1.12105 -0.98596 -3.11490 1.09132 1.08211 -3.12181 -1.02924 -1.03432 1.04495 3.13752 3.03940 -1.16452 0.92805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.004433 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.659727e-08 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 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 4 8 5 6 6 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.2408 1.9571 2.2391 1.9564 2.317 2.3181 2.2563 1.5386 1.5465 1.5383 1.5384 1.5466 1.5385 1.1038 1.1075 1.1044 1.1045 1.1048 1.1068 1.1043 1.1077 1.1036 1.1034 1.1076 1.1043 1.1048 1.1046 1.1069 1.1045 1.1076 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 2 3 4 1 1 1 9 9 10 2 2 2 12 12 13 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 5 6 6 5 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 103.9646 104.1693 108.287 108.5001 107.5441 107.5024 109.0425 101.9989 109.386 111.9728 112.0658 111.8563 109.308 101.9366 109.1757 111.7765 112.0844 112.0365 111.3377 109.4799 110.9588 108.4201 108.4978 108.0527 111.6401 111.6773 108.7736 108.7395 107.9824 107.8905 111.2693 109.2927 111.5628 107.8689 108.2832 108.4523 111.4977 109.2961 111.2736 108.5014 108.2833 107.8807 111.7574 111.6017 108.7464 108.7146 107.9095 107.973 110.9852 109.4841 111.3783 108.0054 108.4729 108.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 3 3 3 8 4 4 4 1 2 3 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 1 1 1 1 2 2 2 2 3 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 7 7 7 4 8 8 8 5 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 9 10 11 6 12 13 14 6 5 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 86.6117 59.3792 177.9358 -63.4925 -85.6281 63.3587 -178.2267 -59.5717 82.7614 -90.5514 89.871 58.9951 178.8637 -61.9609 -53.1167 66.7518 -174.0728 -179.7521 -59.8836 59.2918 61.7676 -60.2128 -179.1771 178.2188 56.2385 -62.7259 -55.0324 -177.0128 64.0229 64.8825 -176.097 -56.1688 -56.1721 62.8484 -177.2235 177.1295 -63.85 56.0781 55.6222 175.5727 -65.3874 -56.4615 63.489 -177.471 176.8036 -63.2458 55.7941 60.0863 -61.8916 179.1055 176.7259 54.748 -64.255 -56.5132 -178.4912 62.5059 61.9811 -178.8829 -58.9891 -59.2765 59.8595 179.7533 174.1291 -66.7349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.4755999999999 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32SSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.663322 0.000000 2.048551 4.130517 0.000000 5.721849 2.053524 4.209395 0.000000 3.265425 4.204554 2.051508 3.264927 0.000000 4.210101 3.261168 3.266021 2.051095 2.051353 0.000000 1.834944 7.082165 3.000193 6.958215 3.981679 5.489931 0.000000 6.595073 1.808835 5.463167 2.999691 5.473965 3.976488 8.228064 0.000000 2.741018 7.271738 3.258059 7.428588 4.663785 6.295603 1.531334 8.577502 0.000000 2.735561 8.352120 4.397752 8.232358 5.279819 6.586828 1.531396 9.326474 2.513669 0.000000 2.741119 7.214275 3.260913 6.677277 3.440139 5.201800 1.531401 8.463630 2.514995 2.513583 0.000000 6.017673 2.719030 5.300896 3.257673 5.189440 3.434660 7.749257 1.531405 8.340193 8.677284 8.004529 0.000000 7.137326 2.713505 6.119297 4.397335 6.562462 5.270528 8.803207 1.531391 8.986776 9.844610 9.261210 2.513566 0.000000 7.890972 2.719018 6.635753 3.260457 6.289771 4.666327 9.457928 1.531268 9.840269 10.600794 9.519828 2.514896 2.513476 0.000000 2.901055 7.360595 3.596301 7.791025 5.297375 6.711601 2.190578 8.560828 1.096530 2.813025 3.481476 8.334447 8.790261 9.912852 0.000000 3.723642 8.290571 4.264761 8.363846 5.475320 7.225004 2.166867 9.642745 1.097420 2.711263 2.818606 9.413727 10.065232 10.877949 1.760095 0.000000 3.047446 6.662064 2.811709 6.832551 4.222947 5.948815 2.211689 8.111810 1.094187 3.491335 2.743898 8.046260 8.548202 9.306282 1.776353 1.748346 0.000000 2.944078 8.498080 4.736747 8.207894 5.289038 6.398504 2.188205 9.337466 3.481175 1.096420 2.764337 8.535106 9.947991 10.563153 3.818009 3.734604 4.359877 0.000000 2.939546 8.528983 4.733333 8.648600 5.912264 7.054596 2.188531 9.405682 2.769194 1.096327 3.481254 8.753384 9.763537 10.763899 2.622278 3.036478 3.815433 1.774916 0.000000 3.728253 9.237883 5.177311 9.052511 5.970161 7.446371 2.177543 10.303309 2.774013 1.096442 2.778516 9.702077 10.838081 11.551260 3.188268 2.515754 3.758806 1.764614 1.764094 0.000000 3.107756 6.684165 2.885227 6.104987 2.920221 4.888548 2.208212 8.085753 2.693638 3.479915 1.093152 7.801351 8.921627 9.063867 3.716669 3.048695 2.465991 3.824913 4.350437 3.720832 0.000000 3.714504 8.264988 4.296555 7.680374 4.424028 6.230442 2.162882 9.549991 2.859040 2.665863 1.097981 9.098068 10.344724 10.586274 3.868003 2.726686 3.194484 2.958604 3.701371 2.476932 1.737363 0.000000 2.868907 7.181816 3.532446 6.427264 3.222213 4.751362 2.197240 8.286388 3.480150 2.860439 1.096004 7.674939 9.196767 9.277112 4.340533 3.855210 3.730273 2.673960 3.854047 3.257678 1.788977 1.755061 0.000000 5.065565 2.854976 4.561424 3.530592 4.734464 3.212505 6.844598 2.198530 7.443840 7.710147 7.234490 1.096137 2.860669 3.481113 7.379981 8.526054 7.234462 7.590997 7.726599 8.753929 7.119407 8.329168 6.945501 0.000000 6.791487 3.690515 6.269447 4.293194 6.218933 4.419598 8.574676 2.162383 9.198170 9.392584 8.908265 1.097999 2.665908 2.857429 9.119132 10.280157 8.970977 9.199928 9.392919 10.446700 8.777655 9.999198 8.541687 1.754459 0.000000 6.127168 3.089807 5.412968 2.882186 4.886435 2.921285 7.781889 2.209045 8.509849 8.706962 7.846168 1.093424 3.480554 2.694670 8.632972 9.548731 8.217749 8.467699 8.903284 9.704285 7.638167 8.918289 7.397453 1.789340 1.736809 0.000000 7.756785 2.924013 6.539706 4.736078 7.031029 5.905248 9.326681 2.189752 9.359582 10.452511 9.761560 3.482105 1.096566 2.769978 9.160153 10.411156 8.821958 10.641117 10.378458 11.403731 9.325481 10.823802 9.783266 3.855604 3.701520 4.352218 0.000000 6.467785 2.928236 5.619882 4.736533 6.369185 5.276741 8.143316 2.189112 8.273637 9.119123 8.753502 2.764939 1.096516 3.481616 7.979969 9.356074 7.905609 9.271261 8.949434 10.119086 8.486459 9.826934 8.752382 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1.096654 10.232469 11.171510 9.528507 11.192140 11.314474 12.056399 9.404448 11.002926 9.804451 4.343007 3.866379 3.718922 2.622527 3.818658 3.186171 1.776565 1.759486 0.000000 0.7965750 0.1559948 0.1453530 -88.10000 -9.94935 -9.94726 -9.89781 -9.89705 -9.88859 -9.88791 -9.88736 -9.88731 -7.73219 -7.73170 -7.73161 -7.73118 -7.70590 -7.70511 -5.75607 -5.75562 -5.75555 -5.75517 -5.75027 -5.74981 -5.74973 -5.74930 -5.73952 -5.73901 -5.73869 -5.73824 -5.73020 -5.72947 -5.72310 -5.72219 -5.71405 -5.71315 -0.82937 -0.80601 -0.78062 -0.75055 -0.70860 -0.65778 -0.63443 -0.63378 -0.63069 -0.63010 -0.60168 -0.54786 -0.49397 -0.48247 -0.43916 -0.42049 -0.41096 -0.41042 -0.40724 -0.40711 -0.39202 -0.37247 -0.36641 -0.35919 -0.35337 -0.35033 -0.34674 -0.33253 -0.33075 -0.32838 -0.32481 -0.30911 -0.30817 -0.30622 -0.30598 -0.29794 -0.29415 -0.25302 -0.24193 -0.23471 -0.21853 -0.21029 -0.20762 -0.09204 -0.07498 -0.06055 -0.04362 -0.03490 0.02443 0.03372 0.09045 0.09200 0.10539 0.10644 0.11202 0.11333 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-0.02044 0.02267 0.01471 -0.03032 0.00685 0.01826 0.01608 -0.00299 -0.07392 -0.00061 0.01815 0.00913 0.11918 0.00634 0.07499 0.00360 0.00213 -0.00564 0.00075 0.00433 0.00387 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74112 1.22723 0.97892 1.00726 1.07823 0.93271 1.79061 1.80638 1.79852 0.21191 0.21001 0.21071 0.60208 0.79624 0.70082 0.33701 0.83212 0.65742 0.74112 1.22723 0.97889 1.00717 1.07868 0.93192 1.80319 1.79107 1.80151 0.21034 0.21129 0.21076 0.75868 0.61195 0.73442 0.68345 0.44746 0.67469 0.74120 1.22709 0.98022 1.00592 1.10427 0.92180 1.80416 1.79232 1.79750 0.20956 0.21065 0.21074 0.77645 0.63279 0.68626 0.78666 0.48758 0.67050 0.74120 1.22710 0.98022 1.00596 1.10328 0.92304 1.79922 1.79288 1.80187 0.21022 0.21127 0.20956 0.71327 0.62905 0.75155 0.66158 0.57449 0.70911 0.74122 1.22708 0.98021 1.00605 1.10972 0.90549 1.79589 1.79329 1.80481 0.21064 0.21106 0.20935 0.67125 0.63591 0.78656 0.59157 0.55375 0.80094 0.74121 1.22708 0.98020 1.00607 1.10842 0.90946 1.78819 1.81125 1.79457 0.21093 0.20894 0.21117 0.58414 0.86209 0.64780 0.36400 0.96422 0.61528 1.17442 0.81403 0.71660 0.62221 0.79420 0.88439 0.88167 0.06807 0.08120 0.09154 1.17439 0.81403 0.71667 0.62024 0.84415 0.87708 0.85284 0.06330 0.10861 0.07100 1.17423 0.81427 0.72519 0.66653 0.92695 0.92153 0.87003 0.21137 0.21514 0.12260 1.17423 0.81428 0.72596 0.68351 0.88388 0.92947 0.90598 0.15914 0.21264 0.17984 1.17423 0.81428 0.72448 0.67172 0.92940 0.85340 0.93728 0.23091 0.09117 0.23123 1.17423 0.81428 0.72425 0.67146 0.92687 0.93333 0.85949 0.22349 0.21992 0.11173 1.17423 0.81428 0.72584 0.68320 0.92675 0.85929 0.93295 0.21184 0.11584 0.22290 1.17424 0.81427 0.72510 0.66612 0.87348 0.91114 0.93336 0.12877 0.18540 0.23590 0.51195 0.25003 0.51303 0.27094 0.51179 0.24161 0.51203 0.25274 0.51217 0.25380 0.51097 0.26370 0.51313 0.25059 0.51293 0.26497 0.51087 0.24178 0.51064 0.23968 0.51317 0.26545 0.51313 0.25204 0.51201 0.25391 0.51178 0.25092 0.51095 0.26377 0.51187 0.24301 0.51327 0.27061 0.51189 0.24986 0.6850 -1.6052 -0.7898 1.9157 -104.0080 -135.1729 -135.4507 4.8330 3.5646 -0.2006 20.8692 -10.2957 -10.5735 4.8330 3.5646 -0.2006 52.0124 -94.7443 -18.8365 3.4904 -53.1443 -16.7999 10.2397 -29.7526 -6.1867 -0.1433 -7717.9582 -1377.8466 -718.6493 181.0970 75.5715 122.2089 -5.4801 57.6538 0.7565 -1619.4144 -1522.3316 -351.9877 4.1795 22.9592 47.0969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4755999999999 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32SSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350360 0.000000 2.240802 4.835200 0.000000 6.358368 2.239073 4.804415 0.000000 3.694346 4.792652 2.317048 3.689183 0.000000 4.657639 3.698756 3.689332 2.318078 2.256255 0.000000 1.957079 7.994308 3.311790 7.750799 4.448347 5.976619 0.000000 7.191992 1.956420 6.165163 3.314461 6.098418 4.440920 9.018399 0.000000 2.856951 8.328272 3.552615 8.303277 5.088801 6.841227 1.538559 9.544034 0.000000 2.735007 9.074994 4.641177 8.895095 5.732316 6.966246 1.546505 9.869699 2.557228 0.000000 2.862709 8.171232 3.615031 7.506410 3.909020 5.635222 1.538292 9.278395 2.551812 2.555251 0.000000 6.450072 2.860861 5.854748 3.615732 5.748923 3.893152 8.322846 1.538388 9.050694 9.001189 8.591865 0.000000 7.688538 2.733344 6.736364 4.641843 7.127294 5.725438 9.558962 1.546593 9.929714 10.355798 10.030984 2.554200 0.000000 8.494142 2.858685 7.364100 3.562104 6.915927 5.081862 10.260925 1.538542 10.833053 11.149001 10.363503 2.552158 2.558247 0.000000 3.028179 8.455675 3.911970 8.706084 5.771030 7.333654 2.195793 9.582363 1.103830 2.772825 3.515937 9.097162 9.804228 10.953585 0.000000 3.854797 9.346613 4.535918 9.208489 5.835827 7.709835 2.174921 10.605741 1.107533 2.854439 2.794273 10.109101 11.019974 11.865956 1.793784 0.000000 3.050946 7.692162 2.970903 7.659722 4.526345 6.419362 2.191475 9.069308 1.104435 3.517740 2.811058 8.731342 9.469921 10.312454 1.792146 1.790118 0.000000 2.903798 9.067337 4.937841 8.754395 5.705687 6.674858 2.207132 9.700506 3.523690 1.104505 2.792036 8.699482 10.279766 10.922478 3.795732 3.860916 4.370834 0.000000 2.888335 9.156792 4.900122 9.238622 6.322762 7.417297 2.207844 9.866912 2.804282 1.104828 3.522401 9.006363 10.196195 11.225881 2.564428 3.216230 3.799255 1.795732 0.000000 3.756125 10.054261 5.470145 9.788356 6.451973 7.849684 2.172186 10.920225 2.811750 1.106792 2.820170 10.071954 11.422596 12.180106 3.115596 2.660144 3.839171 1.788777 1.787996 0.000000 3.091049 7.559043 3.079746 6.807579 3.141324 5.127924 2.195039 8.829349 2.791589 3.520345 1.104281 8.293407 9.623146 9.852840 3.814574 3.120556 2.597857 3.805729 4.375316 3.835324 0.000000 3.856780 9.222281 4.606789 8.504510 4.847923 6.656529 2.172389 10.373123 2.815522 2.825053 1.107691 9.696919 11.121895 11.442995 3.819714 2.602829 3.190692 3.160259 3.843147 2.638170 1.788036 0.000000 3.012957 8.138043 3.964996 7.310678 3.836762 5.242544 2.198174 9.076369 3.517040 2.796025 1.103553 8.255552 9.932873 10.096093 4.368825 3.818321 3.814766 2.578172 3.808295 3.167638 1.789378 1.794052 0.000000 5.545962 3.004756 5.132649 3.954312 5.385284 3.814180 7.464665 2.197302 8.164162 8.089951 7.876187 1.103368 2.796460 3.516452 8.138468 9.239299 7.904928 7.833301 8.022832 9.175802 7.649556 8.983168 7.594389 0.000000 7.225068 3.854857 6.843839 4.612101 6.764046 4.831139 9.124889 2.172465 9.909499 9.673453 9.440187 1.107621 2.820733 2.819235 9.903630 10.972076 9.661867 9.302919 9.624570 10.758195 9.219473 10.542724 9.042440 1.794399 0.000000 6.326238 3.093937 5.716996 3.085519 5.203635 3.127808 8.102113 2.195181 8.943271 8.807157 8.184507 1.104285 3.519783 2.789220 9.117007 9.957051 8.622987 8.430064 8.942526 9.844489 7.864780 9.273597 7.756027 1.789232 1.788116 0.000000 8.358285 2.886343 7.180815 4.901959 7.575445 6.319526 10.164182 2.208908 10.408390 11.057634 10.616573 3.522173 1.104802 2.808906 10.284742 11.482999 9.857370 11.056832 10.903528 12.099941 10.123891 11.688050 10.595015 3.807041 3.841265 4.376059 0.000000 6.966500 2.902740 6.142729 4.935320 6.865583 5.698149 8.842791 2.206791 9.149074 9.592515 9.449708 2.787910 1.104587 3.524258 8.938712 10.248762 8.735399 9.576032 9.353788 10.659737 9.100294 10.530193 9.415099 2.575343 3.150234 3.803893 1.795497 0.000000 8.390771 3.754560 7.640042 5.472150 8.004641 6.442333 10.306761 2.171977 10.751235 10.992286 10.811519 2.820401 1.106884 2.810811 10.586606 11.850485 10.361924 10.847942 10.790461 12.079289 10.472342 11.911812 10.646566 3.172559 2.634774 3.833899 1.788264 1.788812 0.000000 8.406019 3.054053 7.242433 2.984065 6.454889 4.520098 10.084259 2.191872 10.737186 11.003064 10.027390 2.811786 3.518845 1.104538 10.965681 11.729501 10.207839 10.725100 11.186475 12.001225 9.486838 11.084536 9.696927 3.813075 3.196230 2.595790 3.803697 4.371384 3.838521 0.000000 9.128910 3.855981 8.196234 4.545543 7.783245 5.824731 10.951356 2.174999 11.593208 11.732458 11.097239 2.794563 2.855585 1.107584 11.671075 12.641085 11.141202 11.440268 11.767565 12.786501 10.660245 12.188017 10.766090 3.819712 2.607034 3.116189 3.221639 3.860658 2.659334 1.789706 0.000000 9.136309 3.031299 7.809533 3.921982 7.412657 5.768758 10.862215 2.196333 11.311664 11.835967 10.967601 3.516590 2.775103 1.103888 11.422543 12.336582 10.709398 11.686228 11.902880 12.851191 10.380683 12.031464 10.781647 4.368476 3.822764 3.813189 2.570997 3.798856 3.114991 1.791996 1.793844 0.000000 0.6548732 0.1306037 0.1209968 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 46702 LenC2= 8003 LenP2D= 21989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.65D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2702.61988975873 -2702.58430251866 0.035587240067 -2702.91618079512 -0.331878276451 -2702.96002495257 -0.043844157453 -2703.02715975227 -0.067134799704 -2703.03162919223 -0.004469439952 -2703.03220699129 -0.000577799063 -2703.03229247098 -0.000085479694 -2703.03229566055 -0.000003189564 -2703.03244438814 -0.000148727597 -2703.03244437815 0.000000009992 -2703.03244424636 0.000000131786 -2703.03244478155 -0.000000535184 -2703.03244478838 -0.000000006829 -2703.03244478899 -0.000000000615 -2703.03244478906 -0.000000000064 -2703.03244478907 -0.000000000013 -2703.03244479 17 2.696808549419e+03 -9.905714581767e+03 2.756183179094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.69488555e-01 -6.31547789e-01 -3.10730988e-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 16 16 16 16 16 16 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 0.011690269 -0.043313219 -0.060355338 0.012267643 -0.050354264 0.058879300 -0.021602761 -0.045212389 0.069629717 -0.042527486 0.066852148 0.028313667 0.041108360 0.078420270 0.015250058 -0.002233597 -0.004593981 -0.090147282 0.023761039 0.013421100 0.017624786 -0.025117886 -0.002017659 -0.030086724 0.009377680 -0.004143873 0.005923938 -0.003030212 -0.004708395 -0.007581233 0.012166542 0.007308906 -0.001525447 -0.005472908 -0.009458507 -0.011852882 0.003525503 -0.004688308 0.006967442 -0.013200056 -0.001628803 -0.002173549 -0.001680692 -0.005244498 -0.001332375 0.006982794 0.002331862 0.000426966 -0.007196874 0.002737193 0.001379409 -0.001628277 0.002086852 -0.005575532 -0.001124238 -0.006127186 -0.000645854 0.003575967 0.002943708 0.004469169 -0.007513538 0.000541441 0.003699594 0.007301140 0.000102068 0.001062624 -0.003854352 0.001381600 -0.003841977 0.005371504 -0.000492160 0.001445056 -0.005647405 -0.003712778 -0.003020710 0.003416279 0.007467813 0.001228732 -0.001419562 0.000368734 0.006001665 0.005234995 -0.003151158 0.000319907 -0.003668129 0.001328074 -0.005156280 0.005659017 0.005449747 -0.000320225 -0.004330393 -0.003888257 -0.004641691 -0.000190365 -0.000006081 0.005635070 0.090147282 0.022095609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2703.12347273232 -2703.12348993079 -0.000017198463 -2703.12348803298 0.000001897803 -2703.12349016107 -0.000002128081 -2703.12349018795 -0.000000026881 -2703.12349020521 -0.000000017268 -2703.12349020740 -0.000000002188 -2703.12349020736 0.000000000047 -2703.12349020748 -0.000000000122 -2703.12349020745 0.000000000024 -2703.12349021 10 2.694526118550e+03 -9.634417411877e+03 2.622290764244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.129736 -88.129488 -88.129163 -88.128856 -88.108548 -88.108006 -9.959862 -9.958758 -9.903433 -9.902134 -9.894921 -9.894626 -9.894188 -9.893245 -7.726925 -7.726674 -7.726279 -7.725996 -7.707535 -7.706978 -5.750984 -5.750756 -5.750440 -5.750134 -5.746831 -5.746547 -5.746458 -5.746163 -5.735726 -5.735485 -5.734563 -5.734312 -5.732174 -5.731666 -5.725473 -5.724884 -5.716945 -5.716365 -0.765841 -0.764713 -0.730261 -0.703479 -0.673888 -0.634685 -0.633513 -0.629160 -0.628063 -0.625130 -0.588297 -0.552695 -0.486779 -0.484892 -0.419501 -0.415903 -0.403512 -0.403136 -0.402350 -0.401977 -0.372752 -0.362125 -0.359534 -0.354473 -0.350371 -0.338906 -0.331212 -0.329867 -0.323134 -0.316719 -0.314637 -0.308864 -0.307727 -0.303108 -0.302948 -0.287303 -0.285299 -0.241651 -0.237506 -0.231743 -0.219759 -0.212494 -0.210821 -0.135328 -0.124668 -0.104467 -0.087258 -0.079782 -0.008878 -0.007532 0.083091 0.084371 0.105375 0.106695 0.110431 0.111572 0.116159 0.117498 0.153458 0.154793 0.155790 0.156893 0.159799 0.160956 0.165084 0.166867 0.167624 0.168897 0.190117 0.191481 0.196526 0.197521 0.227764 0.229974 0.231293 0.232405 0.272681 0.273658 0.274063 0.275483 0.303914 0.306850 0.308238 0.308914 0.339169 0.340048 0.351483 0.352699 0.370065 0.370833 0.383124 0.384193 0.399183 0.418195 0.431327 0.452898 0.466745 0.471213 0.478177 0.481075 0.485630 0.486830 0.502440 0.521587 0.534264 0.538712 0.553904 0.560781 0.563999 0.581922 0.598901 0.602510 0.608898 0.615094 0.619686 0.655543 0.661048 0.679405 0.710115 0.734674 0.760224 0.771956 0.864850 0.865801 0.919442 0.923752 0.946363 0.947438 0.950586 0.951958 1.045767 1.046965 1.055236 1.056874 1.081325 1.082213 1.124939 1.126213 1.136369 1.137188 1.148201 1.152947 1.207001 1.208604 1.242798 1.243773 1.244563 1.246841 4.999259 5.017097 5.033470 5.051317 5.059732 5.078714 5.085202 5.105208 5.115404 5.125257 5.133256 5.141459 5.148349 5.158323 5.179394 5.191915 5.231651 5.243131 7.130637 7.226431 7.234852 7.275736 7.341517 7.350123 22.466209 22.467363 22.619247 22.619293 22.620333 22.620559 22.633613 22.634738 191.317767 191.428703 191.444694 191.487168 191.563227 191.571454 121.096675 121.096678 121.096667 121.096669 121.096351 121.096343 15.961811 15.961792 15.956600 15.956600 15.956532 15.956581 15.956561 15.956547 18.397608 18.397616 18.397760 18.397733 18.395316 18.395335 17.457199 17.457256 17.457385 17.457371 17.464207 17.464264 17.464081 17.464074 17.478804 17.478793 17.479369 17.479309 17.453959 17.453910 17.464059 17.464122 17.475488 17.475535 1.545233 1.531730 2.175682 2.201526 2.318130 1.390189 1.385055 1.407893 1.402479 2.268570 2.535772 2.788657 1.605871 1.659929 1.179583 1.199180 0.991185 1.031151 0.994057 1.028598 1.665204 1.155769 1.103610 1.055436 1.145690 1.688241 1.111199 1.082059 1.730384 1.516362 1.578047 1.248655 1.244021 1.490685 1.550207 1.683298 1.701616 1.918786 1.952629 1.940459 1.994154 2.018590 2.034530 2.503413 2.555195 2.565555 2.609018 2.605422 2.083816 2.088312 1.058583 1.059699 1.119075 1.120917 1.102851 1.108685 1.171616 1.174474 0.855056 0.850566 0.821347 0.821728 0.906509 0.919686 1.262581 1.283629 1.208020 1.204280 1.271077 1.269674 1.184620 1.189079 1.555970 1.513501 1.556034 1.617733 1.279658 1.282089 1.191082 1.192396 1.299663 1.260014 1.211942 1.208650 2.099190 2.094177 2.105966 2.115785 1.038853 1.057425 2.489472 2.460595 2.759239 2.538848 2.602274 2.703924 2.501799 2.458556 2.355219 2.342637 2.485167 2.348933 2.603312 2.561699 2.604722 2.471710 2.610576 2.710207 2.643698 2.547238 2.642125 2.600427 2.543379 2.495253 2.494919 2.616525 2.672596 2.771503 3.009267 3.071364 3.018983 2.979880 3.236757 3.235470 2.919721 2.935048 3.183153 3.184237 3.170460 3.172052 2.715197 2.714404 2.608969 2.611071 2.662552 2.653245 2.585146 2.587684 2.638604 2.636990 2.663862 2.641031 3.095303 3.094669 2.578454 2.584915 2.591121 2.599942 13.832004 13.827335 13.825459 13.819920 13.829572 13.841204 13.841395 13.866937 13.877880 13.840706 13.837031 13.881038 13.880000 13.839040 13.869438 13.865582 13.899919 13.903628 29.514268 29.631529 29.605989 29.646129 29.661534 29.665724 57.416559 57.416571 57.397222 57.398055 57.397543 57.397744 57.368342 57.368352 494.871542 494.992362 495.010372 495.057406 495.119474 495.129697 2.694526118550D+03 PT3667.500S 2017-06-13T05:46:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S S S S 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 0.080705 0.096171 -0.045688 -0.044861 -0.034780 -0.035043 -0.128344 -0.142334 -0.647832 -0.668931 -0.658100 -0.659050 -0.667119 -0.647784 0.238019 0.216035 0.246596 0.235231 0.234030 0.225331 0.236275 0.222104 0.247349 0.249685 0.221377 0.234827 0.234075 0.237298 0.225279 0.245115 0.216115 0.238248 0.00000 -88.10801 -9.95986 -9.95876 -9.90343 -9.90213 -9.89492 -9.89463 -9.89419 -9.89324 -7.72693 -7.72667 -7.72628 -7.72600 -7.70754 -7.70698 -5.75098 -5.75076 -5.75044 -5.75013 -5.74683 -5.74655 -5.74646 -5.74616 -5.73573 -5.73549 -5.73456 -5.73431 -5.73217 -5.73167 -5.72547 -5.72488 -5.71695 -5.71636 -0.76584 -0.76471 -0.73026 -0.70348 -0.67389 -0.63469 -0.63351 -0.62916 -0.62806 -0.62513 -0.58830 -0.55269 -0.48678 -0.48489 -0.41950 -0.41590 -0.40351 -0.40314 -0.40235 -0.40198 -0.37275 -0.36213 -0.35953 -0.35447 -0.35037 -0.33891 -0.33121 -0.32987 -0.32313 -0.31672 -0.31464 -0.30886 -0.30773 -0.30311 -0.30295 -0.28730 -0.28530 -0.24165 -0.23751 -0.23174 -0.21976 -0.21249 -0.21082 -0.13533 -0.12467 -0.10447 -0.08726 -0.07978 -0.00888 -0.00753 0.08309 0.08437 0.10538 0.10669 0.11043 0.11157 0.11616 0.11750 0.15346 0.15479 0.15579 0.15689 0.15980 0.16096 0.16508 0.16687 0.16762 0.16890 0.19012 0.19148 0.19653 0.19752 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74118 1.22714 0.98021 1.00695 1.09193 0.92060 1.79042 1.80371 1.79696 0.21280 0.21112 0.21194 0.58570 0.75108 0.66304 0.42619 0.82857 0.70776 0.74118 1.22713 0.98027 1.00687 1.09348 0.91923 1.80330 1.78951 1.79821 0.21097 0.21289 0.21190 0.75026 0.56758 0.68233 0.76764 0.52955 0.65517 0.74126 1.22702 0.98145 1.00632 1.11858 0.90498 1.80335 1.79087 1.79412 0.21094 0.21300 0.21262 0.74767 0.57958 0.62060 0.83822 0.58953 0.66779 0.74126 1.22702 0.98141 1.00637 1.11794 0.90482 1.79502 1.78943 1.80395 0.21252 0.21316 0.21089 0.63308 0.56062 0.75473 0.68244 0.57180 0.84490 0.74127 1.22702 0.98140 1.00653 1.12026 0.90195 1.79411 1.79032 1.80386 0.21246 0.21347 0.21090 0.62362 0.56624 0.75372 0.64947 0.60474 0.84379 0.74127 1.22701 0.98140 1.00655 1.12014 0.90252 1.78620 1.81056 1.79150 0.21347 0.21011 0.21328 0.52129 0.84037 0.58140 0.47365 0.98588 0.64048 1.17458 0.81402 0.72141 0.63797 0.73030 0.87797 0.87988 0.11277 0.07288 0.06960 1.17458 0.81402 0.72138 0.63844 0.83003 0.85372 0.80478 0.08869 0.07958 0.08784 1.17426 0.81430 0.72546 0.67716 0.91536 0.92143 0.86727 0.20075 0.21001 0.12528 1.17426 0.81431 0.72500 0.69065 0.89481 0.91940 0.88928 0.18513 0.20336 0.15955 1.17426 0.81431 0.72551 0.67736 0.92248 0.84678 0.93495 0.21232 0.09405 0.22687 1.17426 0.81430 0.72548 0.67772 0.91159 0.93263 0.86016 0.19272 0.22326 0.11618 1.17426 0.81431 0.72494 0.69103 0.92396 0.85550 0.92415 0.21446 0.11486 0.21850 1.17426 0.81430 0.72545 0.67708 0.86968 0.90810 0.92617 0.13191 0.18818 0.21665 0.50909 0.26083 0.50804 0.28182 0.50710 0.25156 0.50835 0.25505 0.50839 0.25733 0.50649 0.27032 0.50763 0.25824 0.50787 0.28169 0.50846 0.25627 0.50823 0.25303 0.50794 0.28239 0.50782 0.25954 0.50840 0.25734 0.50815 0.25344 0.50647 0.27085 0.50716 0.25237 0.50802 0.28193 0.50906 0.26060 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 S S S S S S 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 0.042699 0.052534 -0.047910 -0.051359 -0.045124 -0.047091 -0.091383 -0.093071 -0.631280 -0.655744 -0.628896 -0.628327 -0.655971 -0.631793 0.230086 0.210134 0.241338 0.236600 0.234272 0.223194 0.234126 0.210437 0.235270 0.238739 0.209664 0.232635 0.234265 0.238408 0.222685 0.240473 0.210049 0.230341 0.00000 3.63429236e-01 -8.22312092e-01 -6.03621002e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9237 -2.0901 -1.5343 2.7524 -97.8123 -134.9317 -134.9010 5.7422 3.9775 -0.4508 24.7360 -12.3834 -12.3527 5.7422 3.9775 -0.4508 77.3401 -124.2383 -93.3298 9.9986 -70.9760 -48.4555 16.3244 -40.9612 -30.3660 1.0153 -9012.5208 -1659.3999 -856.6840 237.4007 84.3507 144.6786 -85.0314 48.3717 -88.9290 -1927.1532 -1811.9907 -422.2933 -19.2493 16.7781 58.8366 0 -2703.1234902 4.152E-9 1.018E-5 18.3906389,-9.2067302,-9.1839086,4.2692002,2.9571947,-0.3351842 C01 [X(C8H18S6)] 0.3634292 -0.8223121 -0.603621 @ 0.000025908 0.000009557 -0.000009084 -0.000011257 -0.000027075 -0.000021130 -0.000027919 0.000005878 0.000013663 0.000009065 0.000040086 -0.000002274 -0.000025174 0.000003008 -0.000026965 0.000022742 -0.000015577 0.000019262 0.000004900 -0.000021086 0.000010829 0.000005918 0.000017500 0.000013401 0.000005653 0.000001589 -0.000005904 -0.000013746 -0.000010519 -0.000001912 -0.000003349 0.000007720 -0.000005096 0.000002828 -0.000009095 0.000002066 0.000006593 -0.000001801 0.000012389 -0.000001582 -0.000008280 0.000001990 -0.000003717 0.000004082 0.000005622 -0.000001848 0.000005297 -0.000002333 -0.000001190 0.000004537 0.000000750 -0.000000552 -0.000005863 0.000003309 0.000002624 -0.000002141 0.000003536 0.000003500 -0.000002216 0.000000620 -0.000000423 0.000001364 -0.000003135 0.000000776 0.000001525 0.000001165 0.000000769 -0.000006849 -0.000001967 -0.000001006 -0.000001602 0.000003296 -0.000006498 0.000001477 -0.000002640 -0.000001345 -0.000004214 -0.000003241 -0.000000280 0.000004119 -0.000000008 -0.000002414 0.000001826 0.000007380 0.000001340 -0.000000608 0.000002147 0.000002285 0.000003561 -0.000009744 0.000002896 -0.000001565 -0.000001600 0.000004504 0.000005366 -0.000004393 288.4755999999999 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32SSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000081774 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H18S6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.4755999999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32SSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26202.inp" -scrdir="/scratch/" chk=000081774-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 000081774 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 32 32 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000054 0.064160 0.029096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.138177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.4770477057 224 480 224 81 81 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 32 32 32 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 0 288.4755999999999 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32SSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350360 0.000000 2.240801 4.835200 0.000000 6.358368 2.239074 4.804416 0.000000 3.694346 4.792653 2.317048 3.689183 0.000000 4.657639 3.698757 3.689332 2.318078 2.256255 0.000000 1.957079 7.994308 3.311789 7.750799 4.448347 5.976619 0.000000 7.191992 1.956420 6.165163 3.314461 6.098418 4.440920 9.018398 0.000000 2.856951 8.328272 3.552614 8.303277 5.088800 6.841227 1.538559 9.544034 0.000000 2.735007 9.074994 4.641177 8.895096 5.732316 6.966246 1.546504 9.869699 2.557228 0.000000 2.862709 8.171232 3.615031 7.506410 3.909020 5.635222 1.538292 9.278395 2.551812 2.555251 0.000000 6.450072 2.860861 5.854748 3.615732 5.748923 3.893152 8.322846 1.538387 9.050694 9.001190 8.591865 0.000000 7.688538 2.733344 6.736364 4.641843 7.127294 5.725438 9.558961 1.546594 9.929714 10.355798 10.030984 2.554200 0.000000 8.494142 2.858685 7.364100 3.562104 6.915928 5.081863 10.260925 1.538542 10.833053 11.149001 10.363503 2.552158 2.558247 0.000000 3.028179 8.455674 3.911969 8.706084 5.771029 7.333653 2.195792 9.582362 1.103830 2.772824 3.515936 9.097161 9.804227 10.953584 0.000000 3.854797 9.346612 4.535917 9.208489 5.835827 7.709834 2.174921 10.605740 1.107533 2.854438 2.794273 10.109101 11.019974 11.865955 1.793784 0.000000 3.050946 7.692163 2.970903 7.659723 4.526345 6.419362 2.191475 9.069308 1.104435 3.517739 2.811058 8.731342 9.469921 10.312454 1.792145 1.790117 0.000000 2.903797 9.067336 4.937840 8.754395 5.705687 6.674858 2.207132 9.700506 3.523690 1.104506 2.792035 8.699482 10.279766 10.922477 3.795732 3.860916 4.370834 0.000000 2.888335 9.156792 4.900121 9.238622 6.322762 7.417297 2.207845 9.866912 2.804283 1.104829 3.522401 9.006362 10.196194 11.225881 2.564428 3.216231 3.799255 1.795732 0.000000 3.756125 10.054261 5.470145 9.788356 6.451972 7.849683 2.172186 10.920225 2.811750 1.106791 2.820170 10.071954 11.422595 12.180106 3.115595 2.660144 3.839170 1.788778 1.787996 0.000000 3.091049 7.559044 3.079747 6.807580 3.141323 5.127924 2.195040 8.829349 2.791588 3.520345 1.104282 8.293407 9.623146 9.852841 3.814574 3.120556 2.597857 3.805728 4.375316 3.835324 0.000000 3.856780 9.222281 4.606790 8.504511 4.847923 6.656529 2.172390 10.373123 2.815522 2.825053 1.107691 9.696920 11.121896 11.442995 3.819714 2.602829 3.190692 3.160258 3.843147 2.638170 1.788036 0.000000 3.012957 8.138042 3.964996 7.310678 3.836761 5.242544 2.198174 9.076369 3.517039 2.796025 1.103554 8.255551 9.932872 10.096092 4.368824 3.818321 3.814766 2.578171 3.808295 3.167638 1.789378 1.794052 0.000000 5.545962 3.004756 5.132648 3.954312 5.385284 3.814181 7.464664 2.197302 8.164162 8.089951 7.876188 1.103368 2.796460 3.516452 8.138468 9.239299 7.904928 7.833301 8.022832 9.175802 7.649556 8.983169 7.594388 0.000000 7.225068 3.854856 6.843838 4.612101 6.764046 4.831139 9.124889 2.172464 9.909499 9.673453 9.440187 1.107621 2.820733 2.819235 9.903630 10.972076 9.661867 9.302918 9.624569 10.758195 9.219473 10.542724 9.042439 1.794398 0.000000 6.326238 3.093936 5.716996 3.085519 5.203636 3.127808 8.102113 2.195180 8.943271 8.807157 8.184508 1.104285 3.519782 2.789220 9.117006 9.957051 8.622987 8.430063 8.942526 9.844489 7.864780 9.273597 7.756026 1.789231 1.788116 0.000000 8.358285 2.886343 7.180815 4.901959 7.575445 6.319526 10.164182 2.208908 10.408390 11.057634 10.616573 3.522173 1.104802 2.808905 10.284741 11.482998 9.857370 11.056831 10.903527 12.099941 10.123891 11.688050 10.595015 3.807041 3.841264 4.376058 0.000000 6.966499 2.902740 6.142729 4.935320 6.865583 5.698150 8.842791 2.206791 9.149074 9.592515 9.449709 2.787910 1.104587 3.524259 8.938711 10.248761 8.735399 9.576032 9.353787 10.659736 9.100294 10.530194 9.415099 2.575343 3.150234 3.803892 1.795497 0.000000 8.390770 3.754559 7.640042 5.472150 8.004641 6.442333 10.306761 2.171977 10.751235 10.992286 10.811519 2.820400 1.106884 2.810810 10.586605 11.850485 10.361924 10.847942 10.790461 12.079289 10.472343 11.911812 10.646565 3.172559 2.634774 3.833898 1.788264 1.788812 0.000000 8.406019 3.054053 7.242434 2.984066 6.454890 4.520098 10.084260 2.191872 10.737187 11.003065 10.027391 2.811787 3.518845 1.104537 10.965681 11.729501 10.207840 10.725100 11.186476 12.001225 9.486839 11.084537 9.696927 3.813075 3.196230 2.595790 3.803697 4.371384 3.838521 0.000000 9.128910 3.855981 8.196233 4.545543 7.783245 5.824731 10.951356 2.174999 11.593207 11.732458 11.097239 2.794563 2.855584 1.107584 11.671074 12.641085 11.141202 11.440267 11.767564 12.786500 10.660245 12.188017 10.766090 3.819712 2.607034 3.116189 3.221638 3.860658 2.659333 1.789706 0.000000 9.136308 3.031299 7.809533 3.921982 7.412657 5.768758 10.862214 2.196334 11.311663 11.835967 10.967601 3.516590 2.775103 1.103888 11.422542 12.336582 10.709398 11.686227 11.902880 12.851191 10.380683 12.031464 10.781646 4.368476 3.822764 3.813189 2.570997 3.798856 3.114990 1.791996 1.793844 0.000000 C8H18S6 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 0 288.4755999999999 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:32SSSSSSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6548733 0.1306037 0.1209968 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= 10440 NPrTT= 46702 LenC2= 8003 LenP2D= 21989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.65D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 199 199 199 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2702.73492847930 -2702.68425954191 0.050668937386 -2702.58273491820 0.101524623709 -2702.28080756764 0.301927350567 -2703.04152248908 -0.760714921440 -2703.06472246870 -0.023199979618 -2703.11471561675 -0.049993148054 -2703.12221335708 -0.007497740335 -2703.12294746844 -0.000734111361 -2703.12298961126 -0.000042142812 -2703.12303374685 -0.000044135594 -2703.12303541650 -0.000001669653 -2703.12343170004 -0.000396283532 -2703.12343075026 0.000000949777 -2703.12343091648 -0.000000166223 -2703.12343198694 -0.000001070454 -2703.12343216083 -0.000000173898 -2703.12343216903 -0.000000008201 -2703.12343216938 -0.000000000348 -2703.12343216947 -0.000000000091 -2703.12343216952 -0.000000000044 -2703.12343217 21 2.694526684844e+03 -9.634418651237e+03 2.622291486518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-14 1.01D-09 XBig12= 1.29D+03 2.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-14 1.01D-09 XBig12= 5.38D+02 3.80D+00. 96 vectors produced by pass 2 Test12= 1.17D-14 1.01D-09 XBig12= 7.88D+00 5.70D-01. 96 vectors produced by pass 3 Test12= 1.17D-14 1.01D-09 XBig12= 7.12D-03 9.91D-03. 54 vectors produced by pass 4 Test12= 1.17D-14 1.01D-09 XBig12= 1.03D-06 8.64D-05. 5 vectors produced by pass 5 Test12= 1.17D-14 1.01D-09 XBig12= 8.13D-11 9.20D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.01D-09 XBig12= 1.33D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.121 5.777 196.991 6.146 -3.188 158.508 713.170 39.424 507.196 39.230 -40.439 393.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350S 2017-06-13T05:52:37.000+02:00 -88.12974 -88.12948 -88.12915 -88.12885 -88.10853 -88.10799 -9.95986 -9.95874 -9.90343 -9.90213 -9.89493 -9.89462 -9.89418 -9.89324 -7.72693 -7.72666 -7.72627 -7.72599 -7.70752 -7.70697 -5.75098 -5.75075 -5.75043 -5.75013 -5.74683 -5.74654 -5.74645 -5.74616 -5.73573 -5.73548 -5.73455 -5.73431 -5.73216 -5.73166 -5.72546 -5.72487 -5.71693 -5.71636 -0.76584 -0.76471 -0.73026 -0.70348 -0.67388 -0.63469 -0.63351 -0.62916 -0.62806 -0.62513 -0.58829 -0.55269 -0.48678 -0.48489 -0.41950 -0.41590 -0.40351 -0.40314 -0.40234 -0.40197 -0.37275 -0.36212 -0.35953 -0.35448 -0.35037 -0.33890 -0.33121 -0.32987 -0.32313 -0.31672 -0.31464 -0.30887 -0.30773 -0.30311 -0.30295 -0.28730 -0.28529 -0.24165 -0.23750 -0.23174 -0.21976 -0.21249 -0.21082 -0.13533 -0.12466 -0.10446 -0.08725 -0.07978 -0.00887 -0.00752 0.08310 0.08438 0.10538 0.10671 0.11044 0.11158 0.11616 0.11750 0.15347 0.15478 0.15579 0.15690 0.15980 0.16096 0.16508 0.16686 0.16762 0.16890 0.19012 0.19148 0.19652 0.19752 0.22776 0.22997 0.23129 0.23240 0.27268 0.27366 0.27407 0.27548 0.30391 0.30685 0.30823 0.30892 0.33920 0.34008 0.35150 0.35272 0.37007 0.37084 0.38314 0.38423 0.39920 0.41823 0.43134 0.45291 0.46676 0.47125 0.47820 0.48110 0.48566 0.48685 0.50243 0.52161 0.53429 0.53873 0.55391 0.56081 0.56402 0.58193 0.59892 0.60254 0.60892 0.61511 0.61971 0.65554 0.66107 0.67943 0.71012 0.73468 0.76024 0.77197 0.86486 0.86582 0.91946 0.92379 0.94636 0.94745 0.95058 0.95194 1.04577 1.04696 1.05523 1.05688 1.08132 1.08222 1.12494 1.12621 1.13636 1.13719 1.14820 1.15295 1.20702 1.20863 1.24280 1.24377 1.24457 1.24684 4.99925 5.01710 5.03346 5.05131 5.05973 5.07873 5.08520 5.10521 5.11540 5.12528 5.13329 5.14147 5.14837 5.15832 5.17939 5.19192 5.23165 5.24313 7.13063 7.22643 7.23485 7.27574 7.34153 7.35014 22.46621 22.46738 22.61925 22.61929 22.62035 22.62057 22.63362 22.63475 191.31777 191.42871 191.44470 191.48718 191.56324 191.57147 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 S S S S S S 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 0.042619 0.052548 -0.047913 -0.051432 -0.045164 -0.047064 -0.090960 -0.092544 -0.631425 -0.655692 -0.628998 -0.628591 -0.656060 -0.631938 0.230074 0.210139 0.241338 0.236579 0.234236 0.223161 0.234130 0.210432 0.235265 0.238762 0.209669 0.232648 0.234255 0.238384 0.222688 0.240460 0.210042 0.230353 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 S S S S S S C C C C C C C C 0.042619 0.052548 -0.047913 -0.051432 -0.045164 -0.047064 -0.090960 -0.092544 0.050127 0.038283 0.050829 0.052488 0.039267 0.048917 0.00000 3.91905309e-01 8.91357546e-01 4.74294796e-01 3.95121135e+02 5.77691920e+00 1.96991298e+02 6.14580070e+00 -3.18763685e+00 1.58507860e+02 -22.8944 -16.7425 -8.0499 -0.0026 0.0014 0.0024 4.6500 10.2899 11.1649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5982 -12.0423 9.5835 32.5820 35.1755 48.7884 57.4282 85.6930 112.0230 147.5260 155.2548 175.5888 183.1270 186.4331 193.6557 237.0957 241.5321 260.3301 262.4031 268.8899 271.5290 281.7641 283.7085 288.6222 340.5270 342.2339 344.2527 377.5604 379.6621 381.7694 390.0491 390.8315 432.9999 435.4190 500.9536 501.7981 785.1395 786.1495 926.3597 928.0033 929.0212 929.1084 951.0903 952.0890 1013.5361 1014.2282 1017.6252 1019.1125 1153.8904 1156.7757 1232.9952 1234.4260 1239.2462 1241.2632 1376.3343 1376.4126 1377.8615 1378.8049 1402.5455 1402.8785 1445.6928 1445.7637 1457.3404 1457.6121 1459.5581 1459.6249 1471.1445 1471.4087 1472.0327 1472.2671 1487.0082 1487.0911 2972.7031 2972.7794 2974.5338 2975.1040 2979.1787 2979.4219 3066.2663 3066.3032 3068.6968 3068.9378 3074.3811 3074.5555 3085.3323 3086.1915 3092.6027 3093.7835 3097.2832 3098.0348 3.2560 4.1489 4.9899 5.2358 4.7282 5.8236 6.8884 8.6797 8.6231 7.9566 6.9564 1.0291 5.3121 1.1294 10.2737 1.0722 1.0548 1.1790 1.1521 2.6524 2.5818 3.3072 3.1193 8.8469 8.3724 3.6873 3.7246 4.2149 2.9527 3.4485 3.1701 3.3755 8.8631 9.7182 3.1786 3.1547 3.2934 3.2877 1.5528 1.5596 1.5286 1.5305 1.2085 1.2062 1.4685 1.4715 1.4348 1.4371 1.8775 1.8783 3.0351 3.0688 3.0154 3.0228 1.1972 1.1941 1.2162 1.2151 1.1990 1.1988 1.0468 1.0473 1.0477 1.0480 1.0488 1.0484 1.0533 1.0528 1.0513 1.0508 1.0518 1.0514 1.0371 1.0365 1.0361 1.0358 1.0368 1.0367 1.0976 1.0971 1.0980 1.0980 1.0972 1.0971 1.1013 1.1011 1.1004 1.1004 1.1002 1.1002 0.0007 0.0004 0.0003 0.0033 0.0034 0.0082 0.0134 0.0376 0.0638 0.1020 0.0988 0.0187 0.1050 0.0231 0.2270 0.0355 0.0363 0.0471 0.0467 0.1130 0.1122 0.1547 0.1479 0.4342 0.5720 0.2545 0.2601 0.3540 0.2508 0.2961 0.2842 0.3038 0.9791 1.0856 0.4700 0.4680 1.1962 1.1971 0.7851 0.7914 0.7773 0.7784 0.6441 0.6442 0.8888 0.8918 0.8754 0.8794 1.4728 1.4809 2.7186 2.7552 2.7284 2.7441 1.3361 1.3329 1.3604 1.3611 1.3897 1.3900 1.2891 1.2897 1.3111 1.3118 1.3164 1.3160 1.3431 1.3430 1.3421 1.3420 1.3703 1.3699 5.3999 5.3969 5.4011 5.4019 5.4219 5.4221 6.0803 6.0776 6.0920 6.0930 6.1100 6.1102 6.1769 6.1791 6.2006 6.2058 6.2184 6.2217 0.1636 0.9886 0.7196 0.1225 0.0828 0.6540 0.2639 0.2480 0.6873 1.1508 0.1335 0.0438 1.2236 0.0526 0.7931 0.0926 0.1602 0.6817 1.2048 0.7091 1.5885 0.3124 0.8148 1.8957 6.4311 1.0397 0.2753 1.3351 0.5937 0.5779 7.3842 3.2266 21.7900 5.3390 10.2418 7.1174 0.4397 0.3779 1.0098 1.1351 0.9027 1.0254 0.0125 0.0210 3.2242 4.4642 1.2023 0.6625 356.4625 34.4693 7.5865 6.6962 8.5593 8.4729 32.1577 32.1978 29.4913 27.0577 21.2016 5.8433 0.3303 0.4373 0.8722 1.3590 1.9564 1.7620 17.0541 17.5168 11.7792 14.6829 40.0779 10.3131 18.4207 22.1378 16.6357 17.6847 99.5736 15.8635 3.4457 4.4954 8.1407 7.9389 126.1028 14.4775 6.0456 8.0239 27.5528 25.5055 21.8677 21.1250 16 16 16 16 16 16 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 0.00 -0.02 0.06 -0.06 -0.06 -0.04 -0.01 0.04 0.02 -0.02 -0.03 0.02 -0.01 0.02 -0.05 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.04 0.02 -0.01 -0.01 0.07 0.04 0.00 -0.06 0.06 0.00 -0.02 -0.06 0.16 0.17 -0.11 -0.08 -0.05 -0.10 0.09 0.00 0.19 0.00 0.08 0.09 -0.01 0.08 0.01 -0.01 0.11 0.01 0.01 -0.12 0.05 -0.01 -0.05 0.12 0.00 -0.05 0.04 0.00 0.02 -0.09 0.00 -0.01 -0.07 0.00 -0.07 -0.07 0.11 0.21 -0.25 0.20 0.19 -0.09 0.26 0.22 -0.06 -0.20 -0.16 -0.02 -0.11 -0.05 -0.28 0.00 0.00 -0.07 0.16 0.05 0.27 0.15 0.06 0.20 0.01 -0.11 0.26 0.01 -0.04 0.09 0.06 -0.03 -0.01 -0.06 0.03 0.10 -0.01 -0.03 0.03 -0.02 -0.01 0.06 -0.03 -0.04 0.06 0.00 0.03 -0.08 0.03 0.02 -0.06 -0.10 0.18 -0.08 0.05 -0.05 -0.06 0.06 0.00 -0.23 -0.02 -0.02 -0.02 0.13 0.03 -0.07 -0.02 0.07 -0.12 -0.13 0.20 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