Gaussian 09 GINC-KIMIK2111 CBGUSER 000009388 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 502.1206575999997 0 1 AuxInfo=1/0/N:24,22,26,23,28,25,29,27,6,7,2,3,10,11,4,5,14,15,8,9,17,18,19,12,13,16,20,21,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:27.1,28.1/rA:29SFFFFFFFFFFFFFFFFFFO1O1CCCCCCCC/rB:;;;;;;;;;;;;;;s1;;;;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s1s12s13s25;s14s15s26;s17s18s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30595.inp" -scrdir="/scratch/" chk=000009388.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009388 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 22 22 23 24 25 26 28 16 20 21 27 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 29 23 24 25 26 27 28 29 1.587 1.4484 1.449 1.7799 1.3657 1.3627 1.3655 1.3571 1.3638 1.3633 1.358 1.3566 1.3658 1.362 1.3586 1.3598 1.3562 1.3648 1.3495 1.3525 1.348 1.5235 1.5221 1.5238 1.5222 1.5217 1.5214 1.5087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 20 20 21 2 2 2 3 3 23 4 4 4 5 5 22 6 6 6 7 7 22 8 8 8 9 9 23 10 10 10 11 11 24 1 1 1 12 12 13 14 14 14 15 15 26 17 17 17 18 18 19 1 1 1 1 1 1 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 20 21 27 21 27 27 3 23 24 23 24 24 5 22 25 22 25 25 7 22 26 22 26 26 9 23 27 23 27 27 11 24 28 24 28 28 12 13 25 13 25 25 15 26 29 26 29 29 18 19 28 19 28 28 105.5003 105.241 105.9248 121.6138 109.1729 108.2729 105.3697 107.8477 107.3042 107.642 108.5507 119.299 105.7943 106.8002 108.147 109.6709 109.3003 116.5606 104.9266 107.6403 108.462 108.5392 107.7213 118.7189 106.8249 108.8697 109.23 109.6122 108.521 113.5653 105.4398 107.3015 107.7913 108.7199 107.7778 119.0183 109.3934 109.2344 112.8508 106.3965 109.6492 109.1093 105.8884 110.0783 108.8858 107.3536 107.5362 116.5414 107.6036 108.0106 111.3597 107.2484 110.26 112.1581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 20 20 20 21 21 21 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 23 23 23 4 4 4 5 5 5 22 22 22 6 6 6 7 7 7 22 22 22 8 8 8 9 9 9 23 23 23 10 10 10 11 11 11 24 24 24 14 14 14 15 15 15 26 26 26 1 1 1 1 1 1 1 1 1 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 12 13 25 12 13 25 12 13 25 4 5 25 4 5 25 4 5 25 6 7 26 6 7 26 6 7 26 8 9 27 8 9 27 8 9 27 10 11 28 10 11 28 10 11 28 1 12 13 1 12 13 1 12 13 14 15 29 14 15 29 14 15 29 17 18 19 17 18 19 17 18 19 -175.5244 68.3857 -53.1674 -62.3557 -178.4456 60.0013 72.0117 -44.0782 -165.6313 58.3559 172.5526 -62.619 -54.8844 59.3123 -175.8592 -179.0285 -64.8318 59.9967 -53.5283 59.5337 -177.1112 59.8859 172.9478 -63.6971 -176.4116 -63.3497 60.0054 -62.1832 -178.7033 59.7419 -176.9086 66.5713 -54.9835 58.0751 -58.445 -179.9997 59.4193 172.9958 -63.1805 -53.6454 59.9311 -176.2452 -177.4042 -63.8277 59.996 -60.4847 61.7288 177.8915 55.629 177.8425 -65.9948 177.7907 -59.9958 56.1669 173.0506 58.2412 -62.3527 59.6904 -55.1189 -175.7129 -64.5929 -179.4023 60.0038 -174.794 -55.42 64.0254 -60.4922 58.8818 178.3272 60.0046 179.3785 -61.1761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 15931 NPrTT= 85686 LenC2= 12495 LenP2D= 38883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.49D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00472 0.00505 0.00586 0.00624 0.00778 0.00966 0.02102 0.04424 0.04488 0.04831 0.05290 0.05429 0.05608 0.06157 0.06288 0.07003 0.07051 0.07155 0.07389 0.07604 0.07930 0.08658 0.09048 0.09134 0.09249 0.10609 0.13664 0.14261 0.14360 0.14672 0.15066 0.15439 0.15632 0.15984 0.16816 0.19895 0.20252 0.20485 0.20950 0.21139 0.21556 0.22841 0.24493 0.24860 0.25009 0.25033 0.25346 0.25626 0.25743 0.27461 0.28158 0.29579 0.29712 0.30128 0.30339 0.31039 0.31464 0.33031 0.36979 0.39376 0.45996 0.47939 0.51538 0.51868 0.51902 0.52197 0.52360 0.52549 0.52683 0.53077 0.53165 0.53293 0.53726 0.54014 0.54418 0.54976 0.55193 0.55633 0.66778 0.96423 RFO step: Lambda=-1.28059552D-07. 1 2 3 0.00127316 0.00000132 0.00000000 0.00000123 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D66 D67 D68 D69 D70 D71 D72 3.47634 3.01977 3.02003 4.03552 2.66868 2.67284 2.68274 2.66284 2.67296 2.67567 2.66370 2.66576 2.67101 2.67327 2.61647 2.60770 2.66820 2.67024 2.64145 2.63881 2.64378 2.99250 2.98655 2.98577 2.98829 2.94613 2.98773 2.97525 1.87639 1.88610 1.62881 2.14331 1.99198 1.86510 1.87469 1.87208 1.85365 1.85222 1.88628 2.11380 1.87657 1.84241 1.86256 1.90150 1.89512 2.07609 1.88023 1.85603 1.86675 1.86346 1.85367 2.13212 1.90220 1.92091 1.86980 1.89692 1.87585 1.99600 1.87894 1.84209 1.86978 1.87817 1.85625 2.12715 1.80219 1.85425 1.92227 1.92839 1.97366 1.97171 1.88139 1.90039 1.88772 1.84215 1.86530 2.07820 1.89514 1.89859 1.94080 1.88755 1.90105 1.93945 2.53590 0.50595 -1.63500 -1.81225 2.44100 0.30004 0.61586 -1.41409 2.72814 0.96616 2.97703 -1.12281 -1.03370 0.97716 -3.12267 3.09427 -1.17805 1.00530 -0.90635 1.09766 -3.05163 1.10083 3.10484 -1.04445 -3.04326 -1.03925 1.09465 -1.41097 2.79031 0.69454 2.85408 0.77217 -1.32360 0.66765 -1.41426 2.77316 1.04734 3.05002 -1.08561 -0.95708 1.04560 -3.09003 -3.09554 -1.09286 1.05469 -1.20667 0.79955 3.00623 0.83539 2.84161 -1.23489 2.94287 -1.33408 0.87260 2.98134 0.96555 -1.12815 0.97576 -1.04002 -3.13373 -1.18197 3.08543 0.99173 3.03210 -1.16324 0.91441 -1.22959 0.85825 2.93590 0.85228 2.94012 -1.26541 -0.00019 0.00005 0.00007 0.00006 0.00000 0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00031 0.00013 0.00015 0.00060 0.00001 0.00009 0.00013 0.00003 0.00002 -0.00007 0.00010 0.00001 -0.00002 0.00003 -0.00012 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00000 -0.00012 -0.00011 0.00004 -0.00005 0.00000 0.00019 -0.00025 0.00006 -0.00013 0.00009 0.00007 -0.00007 0.00007 -0.00005 0.00001 -0.00002 0.00004 -0.00014 0.00005 0.00001 0.00002 0.00008 -0.00005 0.00001 -0.00003 -0.00004 0.00002 0.00011 -0.00006 0.00007 0.00008 -0.00020 -0.00013 0.00008 0.00009 0.00002 0.00008 0.00004 0.00002 0.00000 -0.00014 -0.00005 -0.00004 0.00003 0.00015 -0.00011 0.00002 0.00007 -0.00004 -0.00004 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00000 0.00003 -0.00004 -0.00003 -0.00127 -0.00139 -0.00141 -0.00100 -0.00112 -0.00114 -0.00103 -0.00116 -0.00118 0.00005 -0.00007 0.00003 0.00010 -0.00002 0.00008 0.00008 -0.00004 0.00006 -0.00025 -0.00025 -0.00013 -0.00037 -0.00037 -0.00025 -0.00034 -0.00034 -0.00022 -0.00032 -0.00038 -0.00045 -0.00021 -0.00027 -0.00034 -0.00028 -0.00034 -0.00041 -0.00010 -0.00003 -0.00012 -0.00014 -0.00007 -0.00016 -0.00022 -0.00015 -0.00024 0.00031 0.00020 0.00033 0.00034 0.00023 0.00036 0.00029 0.00018 0.00031 0.00001 -0.00005 -0.00006 -0.00003 -0.00009 -0.00010 0.00005 -0.00001 -0.00002 0.00005 0.00007 0.00006 0.00009 0.00011 0.00011 0.00011 0.00014 0.00013 -0.00041 -0.00003 -0.00002 0.00032 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00000 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00007 0.00010 0.00003 0.00001 0.00004 0.00004 0.00005 0.00000 0.00010 -0.00010 -0.00001 0.00003 0.00005 -0.00007 0.00005 0.00001 0.00005 -0.00008 0.00001 -0.00012 0.00011 0.00005 0.00005 -0.00008 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00009 0.00003 0.00000 0.00001 -0.00002 0.00006 -0.00002 -0.00001 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-0.00017 -0.00017 -0.00007 -0.00009 -0.00010 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 3.47562 3.01986 3.02017 4.03644 2.66868 2.67292 2.68290 2.66282 2.67299 2.67559 2.66380 2.66573 2.67095 2.67330 2.61629 2.60767 2.66820 2.67025 2.64142 2.63878 2.64376 2.99250 2.98661 2.98575 2.98821 2.94618 2.98773 2.97529 1.87663 1.88585 1.62897 2.14307 1.99205 1.86520 1.87467 1.87208 1.85366 1.85224 1.88632 2.11376 1.87644 1.84233 1.86268 1.90157 1.89525 2.07596 1.88024 1.85597 1.86672 1.86347 1.85377 2.13209 1.90218 1.92102 1.86960 1.89680 1.87591 1.99615 1.87894 1.84216 1.86984 1.87819 1.85623 2.12703 1.80203 1.85430 1.92218 1.92859 1.97367 1.97167 1.88143 1.90034 1.88771 1.84215 1.86529 2.07825 1.89516 1.89860 1.94079 1.88756 1.90102 1.93946 2.53355 0.50343 -1.63746 -1.81422 2.43884 0.29795 0.61371 -1.41642 2.72588 0.96629 2.97700 -1.12269 -1.03356 0.97715 -3.12254 3.09437 -1.17811 1.00539 -0.90633 1.09766 -3.05150 1.10084 3.10483 -1.04432 -3.04321 -1.03922 1.09481 -1.41128 2.79002 0.69415 2.85379 0.77190 -1.32397 0.66724 -1.41464 2.77268 1.04709 3.04981 -1.08592 -0.95738 1.04535 -3.09039 -3.09593 -1.09321 1.05425 -1.20583 0.80016 3.00709 0.83615 2.84213 -1.23412 2.94363 -1.33357 0.87336 2.98121 0.96540 -1.12831 0.97562 -1.04019 -3.13390 -1.18204 3.08534 0.99163 3.03208 -1.16327 0.91438 -1.22957 0.85827 2.93591 0.85231 2.94015 -1.26539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000022 0.008863 0.001273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.502162e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 22 22 23 24 25 26 28 16 20 21 27 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 29 23 24 25 26 27 28 29 1.8396 1.598 1.5981 2.1355 1.4122 1.4144 1.4196 1.4091 1.4145 1.4159 1.4096 1.4107 1.4134 1.4146 1.3846 1.3799 1.412 1.413 1.3978 1.3964 1.399 1.5836 1.5804 1.58 1.5813 1.559 1.581 1.5744 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 16 16 16 20 20 21 2 2 2 3 3 23 4 4 4 5 5 22 6 6 6 7 7 22 8 8 8 9 9 23 10 10 10 11 11 24 1 1 1 12 12 13 14 14 14 15 15 26 17 17 17 18 18 19 1 1 1 1 1 1 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 20 21 27 21 27 27 3 23 24 23 24 24 5 22 25 22 25 25 7 22 26 22 26 26 9 23 27 23 27 27 11 24 28 24 28 28 12 13 25 13 25 25 15 26 29 26 29 29 18 19 28 19 28 28 107.5092 108.0655 93.3241 122.8025 114.1318 106.8624 107.412 107.2622 106.2064 106.1243 108.0758 121.1119 107.5195 105.5621 106.7167 108.9481 108.5822 118.9515 107.7292 106.3426 106.957 106.7682 106.2074 122.1613 108.9878 110.0599 107.1314 108.6854 107.4782 114.3622 107.6554 105.5442 107.1308 107.6109 106.3552 121.8766 103.2579 106.2405 110.1381 110.4885 113.0822 112.9707 107.7956 108.8841 108.1584 105.5476 106.874 119.0724 108.5835 108.7814 111.1999 108.1489 108.9222 111.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 16 16 20 20 20 21 21 21 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 23 23 23 4 4 4 5 5 5 22 22 22 6 6 6 7 7 7 22 22 22 8 8 8 9 9 9 23 23 23 10 10 10 11 11 11 24 24 24 14 14 14 15 15 15 26 26 1 1 1 1 1 1 1 1 1 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 27 27 27 27 27 27 27 27 27 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 12 13 25 12 13 25 12 13 25 4 5 25 4 5 25 4 5 25 6 7 26 6 7 26 6 7 26 8 9 27 8 9 27 8 9 27 10 11 28 10 11 28 10 11 28 1 12 13 1 12 13 1 12 13 14 15 29 14 15 29 14 15 29 17 18 19 17 18 19 17 18 145.2961 28.989 -93.6787 -103.834 139.8589 17.1912 35.2859 -81.0212 156.3111 55.357 170.571 -64.332 -59.2266 55.9874 -178.9157 177.2885 -67.4975 57.5994 -51.9298 62.8912 -174.8454 63.0731 177.8942 -59.8424 -174.3657 -59.5446 62.7187 -80.8425 159.873 39.7942 163.5267 44.2421 -75.8366 38.2534 -81.0312 158.8901 60.0084 174.7534 -62.2008 -54.8365 59.9085 -177.0457 -177.3614 -62.6164 60.4293 -69.1373 45.8111 172.2445 47.8641 162.8125 -70.7541 168.6143 -76.4374 49.9961 170.8181 55.3222 -64.6385 55.907 -59.5889 -179.5496 -67.7218 176.7823 56.8217 173.7265 -66.649 52.3916 -70.4502 49.1743 168.2148 48.8322 168.4567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 502.1206575999997 AuxInfo=1/0/N:24,22,26,23,28,25,29,27,6,7,2,3,10,11,4,5,14,15,8,9,17,18,19,12,13,16,20,21,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:27.1,28.1/rA:29SFFFFFFFFFFFFFFFFFFO1O1CCCCCCCC/rB:;;;;;;;;;;;;;;s1;;;;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s1s12s13s25;s14s15s26;s17s18s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.559261 0.000000 6.452367 2.169950 0.000000 4.552017 2.660080 2.622346 0.000000 4.514734 3.517391 2.711766 2.171389 0.000000 7.011650 2.618728 2.699121 4.642486 4.273758 0.000000 5.145918 2.690647 3.515936 4.226739 3.653417 2.162484 0.000000 3.055876 2.652184 4.137362 2.735438 3.520522 4.580306 3.168772 0.000000 2.992034 3.487872 4.202641 3.523240 2.804569 4.163752 2.263641 2.179617 0.000000 6.929582 4.647463 4.233467 5.753690 4.330499 2.688563 2.621136 5.544002 4.001245 0.000000 5.320303 4.238809 3.623353 4.305997 2.459796 3.516854 2.703515 4.459996 2.701416 2.170483 0.000000 2.572853 4.566127 5.049307 2.577193 3.342444 6.532695 5.302079 2.758865 3.519394 7.041861 5.243575 0.000000 2.571317 5.063869 5.039001 3.342453 2.501153 6.213299 4.807345 3.523543 2.776678 5.879269 3.825485 2.176624 0.000000 7.095110 4.322582 2.445827 4.106581 2.712448 3.644310 4.275302 5.625618 4.723244 3.518995 2.722331 5.997701 5.087884 0.000000 7.872616 5.751511 4.294800 5.921749 4.115128 4.220905 4.650525 6.798452 5.299640 2.665998 2.634895 7.401560 5.999320 2.171504 0.000000 1.587004 5.797255 6.671266 5.310432 4.754298 6.685299 4.617155 3.538792 2.587748 6.145431 4.770272 3.870462 3.102734 7.018238 7.367659 0.000000 9.206440 5.568576 4.466415 6.811399 5.650020 3.202210 4.629425 7.358474 6.275963 2.703737 4.176735 8.734624 7.796703 3.519741 2.734435 8.655192 0.000000 9.585264 5.875281 4.088520 6.449930 5.358493 4.218951 5.714545 7.785366 6.912103 4.160880 4.677672 8.585192 7.734578 2.691781 2.701958 9.327484 2.180494 0.000000 8.560138 4.040950 2.720224 5.313801 4.748411 2.323743 4.225747 6.279105 5.797467 3.535773 4.247858 7.594271 7.143102 2.799005 3.520898 8.367183 2.182487 2.174268 0.000000 1.448374 5.451687 6.769581 4.844675 5.318934 7.163728 5.332270 2.800271 3.535053 7.496035 6.153124 3.035293 3.786877 7.834100 8.735789 2.417629 9.719153 10.210007 8.916512 0.000000 1.448959 6.835338 7.484441 5.432810 5.245812 8.261337 6.430780 4.412877 4.192038 7.949958 6.159620 3.107599 2.863106 7.865424 8.589907 2.413929 10.220939 10.451097 9.637470 2.529317 0.000000 5.345605 1.365684 1.362736 2.321249 2.356854 2.331302 2.344082 2.940789 2.957202 3.746227 3.027686 4.337363 4.302046 3.047596 4.493050 5.460229 4.757434 4.915528 3.407387 5.596749 6.497856 0.000000 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5.536195 6.613419 2.690099 8.004032 8.105981 7.152180 2.638008 2.623877 3.939436 2.547858 4.656235 1.521679 5.087967 0.000000 7.360809 4.480968 3.005630 4.909220 3.425217 3.022908 3.749765 5.839854 4.658957 2.334493 2.331368 6.682037 5.621209 1.356239 1.364770 7.005239 2.362344 2.349181 2.372197 8.056477 8.233939 3.274969 3.957185 2.622713 4.978259 1.521414 5.998450 0.000000 8.611457 4.849372 3.367712 5.760493 4.675284 2.944181 4.421139 6.718600 5.806484 2.951464 3.716845 7.824105 6.998052 2.332428 2.319402 8.269000 1.349549 1.352496 1.347971 9.158644 9.579393 3.917384 4.964673 3.225738 6.072189 2.577260 7.236014 1.508713 0.000000 0.3748638 0.0977142 0.0954726 -24.37562 -24.37146 -24.37128 -24.37054 -24.36898 -24.36778 -24.36703 -24.36675 -24.36658 -24.36369 -24.36351 -24.36327 -24.36024 -24.35682 -18.83702 -18.83665 -10.21700 -10.18915 -10.18516 -10.17981 -10.17677 -10.17503 -10.17420 -10.17080 -8.02919 -6.04758 -6.04714 -6.04467 -1.30150 -1.29780 -1.28600 -1.27557 -1.27126 -1.26529 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11.1041 -10015.1223 -1410.8233 -1163.7962 -164.3777 -28.0027 -89.3889 -1.2533 -28.3733 1.6524 -1843.9488 -1822.7016 -434.2332 65.3779 0.7673 -25.1452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.1206575999997 AuxInfo=1/0/N:24,22,26,23,28,25,29,27,6,7,2,3,10,11,4,5,14,15,8,9,17,18,19,12,13,16,20,21,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:27.1,28.1/rA:29SFFFFFFFFFFFFFFFFFFO1O1CCCCCCCC/rB:;;;;;;;;;;;;;;s1;;;;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s1s12s13s25;s14s15s26;s17s18s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.952234 0.000000 6.896570 2.278220 0.000000 4.897494 2.696890 2.715077 0.000000 4.942618 3.632298 2.742363 2.281531 0.000000 7.497162 2.653367 2.800091 4.769633 4.461527 0.000000 5.515946 2.771336 3.630860 4.326705 3.782617 2.285884 0.000000 3.354377 2.739816 4.283307 3.023033 3.638910 4.485914 2.870155 0.000000 3.098006 3.995868 4.472914 3.605725 2.677237 4.759115 2.839752 2.295820 0.000000 7.512549 4.758553 4.396398 6.042753 4.670742 2.733568 2.667932 5.395242 4.478225 0.000000 5.921618 4.418381 3.738976 4.621316 2.743114 3.625915 2.758640 4.441845 2.870819 2.282949 0.000000 2.798858 4.423764 5.340720 2.791985 4.028696 6.666510 5.358192 2.716727 3.617425 7.570924 6.009400 0.000000 2.848317 5.146114 5.215048 3.048908 2.901210 6.769379 5.393855 3.624118 2.941821 6.965033 4.942337 2.271297 0.000000 7.759544 4.668459 2.730762 4.593594 3.024512 3.841701 4.455047 5.891532 4.925443 3.632613 2.744125 6.930966 5.893339 0.000000 8.602646 6.035803 4.597527 6.457494 4.606530 4.341940 4.760527 6.920151 5.574590 2.689092 2.717673 8.420788 7.250971 2.282493 0.000000 1.839599 6.808778 7.228569 5.480213 4.795852 7.954361 5.986404 4.497772 3.202620 7.417271 5.546667 3.976241 2.788972 7.441715 8.076085 0.000000 9.815141 5.563195 4.543108 7.039515 5.974340 3.109558 4.699689 7.261219 6.759893 2.810677 4.343181 9.232921 8.735131 3.650246 2.923669 9.790105 0.000000 10.382646 6.340804 4.560967 7.065879 5.829123 4.516803 6.009517 8.118467 7.382913 4.260823 4.805204 9.548374 8.723690 2.868362 2.679340 10.127268 2.268885 0.000000 9.275943 4.368671 2.842186 5.549712 4.947854 2.774635 4.691498 6.561942 6.420192 3.901018 4.461034 8.093384 7.758739 2.776600 3.630463 9.404169 2.273833 2.263679 0.000000 1.597991 5.900952 7.140134 5.573502 5.509191 7.121765 4.952356 3.191465 3.087628 7.008665 5.819284 3.812123 4.112800 8.003426 8.530415 2.776067 9.487895 10.386309 9.245376 0.000000 1.598133 6.990681 7.989703 5.657070 6.085578 8.832925 6.960586 4.483982 4.614080 9.056085 7.416897 3.049100 3.517415 9.037773 10.059782 2.785950 11.260462 11.732719 10.544553 2.806175 0.000000 5.766836 1.412203 1.414405 2.393600 2.437708 2.399261 2.406999 2.966620 3.310590 3.889971 3.174029 4.504597 4.559803 3.348512 4.784114 6.246547 4.829510 5.351361 3.680933 5.837850 6.953157 0.000000 4.519769 2.414379 2.398396 1.419644 1.409115 3.894161 3.113336 2.451758 2.431972 4.743881 3.263421 3.227461 2.982194 3.794973 5.343573 4.903691 6.090576 6.329690 4.973732 4.930794 5.630160 1.583565 0.000000 6.271501 2.395380 2.425982 3.890015 3.223878 1.414472 1.415903 3.543349 3.407687 2.386705 2.419801 5.634954 5.482052 3.237681 3.888201 6.592433 3.721119 4.757737 3.337653 6.002756 7.656424 1.580413 2.755307 0.000000 3.046866 3.126298 3.876641 2.408771 2.429191 4.650729 3.083225 1.409571 1.410660 5.146486 3.653183 2.457672 2.452336 5.046912 6.185063 3.685451 7.038789 7.565315 6.271983 3.354129 4.291272 2.725142 1.580003 3.428527 0.000000 6.833941 3.895984 3.158621 4.788264 3.346201 2.409578 2.399019 4.686909 3.745891 1.413435 1.414636 6.557544 5.862303 2.436865 2.386201 6.732539 3.057610 3.878920 3.260772 6.608204 8.308271 2.767481 3.530817 1.581335 4.210896 0.000000 2.135506 4.356043 5.006421 2.796933 3.164330 6.168197 4.624320 2.389997 2.396158 6.615090 4.888315 1.384575 1.379937 6.127671 7.399716 2.898291 8.500474 8.820272 7.595354 3.147108 3.015685 4.067779 2.638024 4.955784 1.559023 5.634604 0.000000 8.040871 4.736713 3.240411 5.334774 3.795973 3.152919 3.898915 5.966159 5.000193 2.411214 2.400101 7.499707 6.609382 1.411952 1.413029 7.781228 2.454455 2.419642 2.454305 8.005095 9.447606 3.525781 4.306459 2.764220 5.334807 1.581037 6.628676 0.000000 9.326197 5.110732 3.603229 6.145794 5.027831 3.133895 4.674555 6.884619 6.306163 3.123566 3.873441 8.527659 7.894923 2.420339 2.401462 9.229840 1.397796 1.396398 1.399026 9.224149 10.702319 4.181575 5.310383 3.434262 6.463418 2.719859 7.818216 1.574434 0.000000 0.3469623 0.0841294 0.0816392 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= 277 277 277 277 277 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 15931 NPrTT= 85686 LenC2= 11980 LenP2D= 36965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.13D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 277 277 277 277 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2647.08732383609 -2645.27051786560 1.816805970490 -2646.79121317103 -1.520695305435 -2647.79432659877 -1.003113427740 -2647.86162102419 -0.067294425420 -2647.91575226172 -0.054131237530 -2647.92583984774 -0.010087586019 -2647.92820472414 -0.002364876397 -2647.92877543839 -0.000570714249 -2647.92878555425 -0.000010115866 -2647.92903565233 -0.000250098072 -2647.92903605402 -0.000000401698 -2647.92903674742 -0.000000693391 -2647.92903696162 -0.000000214208 -2647.92903704438 -0.000000082761 -2647.92903705483 -0.000000010445 -2647.92903705543 -0.000000000600 -2647.92903705540 0.000000000034 -2647.92903705558 -0.000000000180 -2647.92903706 19 2.642625803600e+03 -1.460458258840e+04 5.151894921905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072568. IVT= 289192 IEndB= 289192 NGot= 2818572288 MDV= 1825865021 LenX= 1825865021 LenY= 1825775776 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10532888e-01 -1.51152080e-01 -2.49524038e-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 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 -0.006834979 -0.021338859 -0.024571067 0.014613033 -0.027972173 0.029519560 -0.026442714 -0.016667925 -0.028939566 0.012112259 -0.039248319 -0.015882754 -0.015846994 0.030193830 -0.032129196 -0.026807209 -0.020236278 0.022915101 0.020326982 0.012850011 0.033009851 0.015496252 -0.035247454 0.027171532 -0.002405858 0.044329169 0.011994590 -0.019424473 0.019863358 0.033109899 0.031882490 0.022901217 -0.019857154 0.023695658 -0.031251313 -0.012437159 -0.006209975 0.034722813 -0.023575727 0.016708106 -0.022917384 -0.037283813 -0.012098937 0.041516546 -0.008356913 -0.057945328 0.094865144 0.064596094 -0.018335315 0.025650389 0.034102572 -0.024290744 0.000831720 -0.036522593 0.002861237 -0.044343793 0.006126490 0.050339317 -0.113720621 0.107308149 0.098634295 0.070784593 -0.109751111 0.004081778 0.004225890 0.003648893 0.003821549 0.000158234 0.007179445 0.000271992 0.001090368 -0.004356306 -0.002082001 -0.007514833 -0.013518051 -0.004993364 -0.004990052 -0.000324010 -0.061526979 -0.018126701 -0.018871299 -0.001781084 0.000653900 0.006359224 -0.007818997 -0.001061475 -0.000664683 0.113720621 0.035461448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2648.08810256179 -2648.08812561398 -0.000023052192 -2648.08812453418 0.000001079802 -2648.08812576371 -0.000001229528 -2648.08812588057 -0.000000116865 -2648.08812599387 -0.000000113305 -2648.08812600233 -0.000000008458 -2648.08812600299 -0.000000000656 -2648.08812600292 0.000000000074 -2648.08812600 9 2.638117743050e+03 -1.411976901303e+04 4.913802151842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072568. IVT= 289192 IEndB= 289192 NGot= 2818572288 MDV= 1825865021 LenX= 1825865021 LenY= 1825775776 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= 44551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74115 1.22721 0.97903 1.00463 1.19643 0.50057 1.79689 1.79550 1.79591 0.20881 0.20982 0.20838 0.70120 0.66886 0.69332 0.36083 0.47798 0.29775 1.13105 0.86117 1.03428 0.92146 1.39607 1.17199 1.33231 0.47057 0.36293 0.42873 1.13105 0.86117 1.03354 0.92334 1.27184 1.37406 1.25523 0.40562 0.47456 0.38781 1.13105 0.86118 1.03330 0.92240 1.38813 1.21333 1.29936 0.46551 0.37793 0.43331 1.13105 0.86117 1.03396 0.92120 1.39559 1.24332 1.26286 0.46150 0.38694 0.40796 1.13105 0.86118 1.03344 0.92358 1.25244 1.31033 1.33831 0.39931 0.41389 0.45461 1.13105 0.86118 1.03339 0.92451 1.26796 1.40084 1.23220 0.40515 0.46337 0.39669 1.13105 0.86117 1.03451 0.92054 1.41945 1.30314 1.17819 0.47379 0.43337 0.35970 1.13106 0.86117 1.03408 0.92358 1.41479 1.10764 1.37704 0.47341 0.32469 0.47013 1.13105 0.86117 1.03437 0.92085 1.37811 1.35074 1.17115 0.46349 0.45516 0.34782 1.13105 0.86118 1.03327 0.92318 1.24997 1.27596 1.37558 0.39810 0.41511 0.45952 1.13107 0.86116 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0.04164 0.01011 0.07413 1.17468 0.81380 0.78967 0.41743 0.91478 0.69877 0.77467 0.00243 0.04910 0.06176 1.17471 0.81380 0.79063 0.45188 0.80884 0.80289 0.76413 0.04936 0.07051 0.01347 1.17484 0.81366 0.78369 0.58649 0.85449 0.70783 0.75263 0.08116 0.08007 0.10169 1.17469 0.81381 0.79267 0.45372 0.88788 0.73662 0.75654 0.06506 0.04215 0.06709 1.17481 0.81395 0.82237 0.27570 0.82603 0.76078 0.71770 0.08384 0.07959 0.07057 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 S F F F F F F F F F F F F F F F F F F O O C C C C C C C C 1.135731 -0.110557 -0.118222 -0.125507 -0.105558 -0.118146 -0.116336 -0.114897 -0.117574 -0.113923 -0.122914 -0.075838 -0.069289 -0.122039 -0.119867 -0.310852 -0.121406 -0.117761 -0.127172 -0.421944 -0.427369 0.252155 0.224328 0.254374 0.302925 0.259781 0.063449 0.209772 0.374656 0.00000 -6.82322693e-01 -6.27841737e-01 -2.79386853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7343 -1.5958 -0.7101 2.4614 -184.0939 -174.6954 -173.7945 -5.9932 -1.8276 -0.1434 -6.5660 2.8326 3.7334 -5.9932 -1.8276 -0.1434 -230.8081 -25.4681 -20.7690 -49.4523 -30.3234 -2.9272 -48.1664 -9.9613 -1.2358 -0.8591 -11773.0669 -1555.5036 -1247.4700 -160.9453 64.2724 -128.7257 -42.8668 3.4633 -58.6318 -2130.7062 -2090.4091 -466.2128 -11.8583 22.8970 -46.6776 0 -2648.088126 8.186E-9 4.074E-5 -4.8816646,2.1059431,2.7757215,-4.4557861,-1.3587818,-0.1066198 C01 [X(C8F18O2S1)] -0.6823227 -0.6278417 -0.2793869 @ -0.000079912 0.000212905 -0.000102903 -0.000000005 0.000001612 -0.000007713 -0.000015144 0.000002497 -0.000017199 -0.000000696 -0.000043389 -0.000043355 0.000007564 -0.000022233 0.000005077 -0.000000785 -0.000007621 -0.000001964 -0.000002025 -0.000012317 -0.000010046 0.000020811 -0.000003298 0.000016956 -0.000006145 -0.000032684 -0.000011137 0.000004921 -0.000009516 -0.000010779 -0.000003262 0.000003577 -0.000000638 -0.000012770 0.000026702 0.000013108 -0.000012521 0.000006991 0.000019465 0.000006902 -0.000011019 0.000007380 -0.000004298 0.000007304 0.000009488 0.000048859 -0.000167306 0.000072831 0.000009799 -0.000004695 -0.000009843 0.000002723 -0.000000705 0.000005039 0.000000697 0.000000230 0.000000117 0.000009103 -0.000018747 0.000054068 0.000074063 -0.000004074 -0.000006600 0.000016965 -0.000039209 0.000008538 -0.000028156 0.000095776 -0.000003499 0.000008083 0.000038346 0.000015295 -0.000033411 0.000037636 0.000026593 -0.000001721 0.000006228 0.000035789 0.000004050 -0.000057445 -0.000074065 0.000005329 0.000004554 -0.000005754 -0.000019016 -0.000010102 0.000015750 502.1206575999997 AuxInfo=1/0/N:24,22,26,23,28,25,29,27,6,7,2,3,10,11,4,5,14,15,8,9,17,18,19,12,13,16,20,21,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:27.1,28.1/rA:29SFFFFFFFFFFFFFFFFFFO1O1CCCCCCCC/rB:;;;;;;;;;;;;;;s1;;;;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s1s12s13s25;s14s15s26;s17s18s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000009388 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8F18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 502.1206575999997 0 1 AuxInfo=1/0/N:24,22,26,23,28,25,29,27,6,7,2,3,10,11,4,5,14,15,8,9,17,18,19,12,13,16,20,21,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:27.1,28.1/rA:29SFFFFFFFFFFFFFFFFFFO1O1CCCCCCCC/rB:;;;;;;;;;;;;;;s1;;;;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s1s12s13s25;s14s15s26;s17s18s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21345.inp" -scrdir="/scratch/" chk=000009388-Freq.chk nprocshared=8 mem=21GB #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 000009388 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000077 0.027978 0.010742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.634044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3919.7608970071 298 708 298 121 121 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 29 29 29 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 0 502.1206575999997 AuxInfo=1/0/N:24,22,26,23,28,25,29,27,6,7,2,3,10,11,4,5,14,15,8,9,17,18,19,12,13,16,20,21,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:27.1,28.1/rA:29SFFFFFFFFFFFFFFFFFFO1O1CCCCCCCC/rB:;;;;;;;;;;;;;;s1;;;;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s1s12s13s25;s14s15s26;s17s18s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.952233 0.000000 6.896570 2.278221 0.000000 4.897494 2.696890 2.715078 0.000000 4.942618 3.632298 2.742363 2.281531 0.000000 7.497163 2.653367 2.800091 4.769634 4.461527 0.000000 5.515945 2.771336 3.630861 4.326706 3.782617 2.285885 0.000000 3.354377 2.739815 4.283307 3.023032 3.638910 4.485914 2.870155 0.000000 3.098007 3.995867 4.472914 3.605725 2.677238 4.759116 2.839751 2.295820 0.000000 7.512549 4.758553 4.396398 6.042753 4.670742 2.733568 2.667932 5.395242 4.478224 0.000000 5.921618 4.418381 3.738975 4.621316 2.743114 3.625915 2.758640 4.441845 2.870819 2.282948 0.000000 2.798859 4.423764 5.340720 2.791985 4.028696 6.666511 5.358193 2.716728 3.617426 7.570924 6.009400 0.000000 2.848317 5.146113 5.215048 3.048907 2.901210 6.769379 5.393854 3.624119 2.941821 6.965033 4.942337 2.271297 0.000000 7.759545 4.668459 2.730762 4.593594 3.024512 3.841702 4.455048 5.891532 4.925443 3.632613 2.744125 6.930967 5.893339 0.000000 8.602646 6.035804 4.597527 6.457494 4.606529 4.341940 4.760527 6.920151 5.574590 2.689092 2.717673 8.420788 7.250970 2.282493 0.000000 1.839599 6.808778 7.228570 5.480213 4.795853 7.954362 5.986404 4.497772 3.202620 7.417271 5.546668 3.976241 2.788972 7.441716 8.076085 0.000000 9.815141 5.563195 4.543107 7.039515 5.974340 3.109558 4.699689 7.261219 6.759892 2.810677 4.343181 9.232921 8.735130 3.650245 2.923669 9.790105 0.000000 10.382647 6.340805 4.560967 7.065879 5.829122 4.516803 6.009518 8.118466 7.382913 4.260824 4.805204 9.548374 8.723690 2.868362 2.679341 10.127268 2.268884 0.000000 9.275943 4.368671 2.842185 5.549712 4.947854 2.774635 4.691499 6.561942 6.420191 3.901018 4.461033 8.093384 7.758738 2.776599 3.630463 9.404169 2.273833 2.263679 0.000000 1.597991 5.900952 7.140134 5.573501 5.509191 7.121765 4.952355 3.191465 3.087628 7.008664 5.819283 3.812124 4.112800 8.003426 8.530414 2.776068 9.487894 10.386309 9.245375 0.000000 1.598133 6.990680 7.989704 5.657070 6.085578 8.832926 6.960587 4.483983 4.614081 9.056086 7.416897 3.049101 3.517416 9.037773 10.059782 2.785950 11.260462 11.732719 10.544553 2.806176 0.000000 5.766836 1.412203 1.414406 2.393600 2.437707 2.399262 2.407000 2.966620 3.310589 3.889971 3.174028 4.504597 4.559802 3.348513 4.784114 6.246547 4.829510 5.351361 3.680933 5.837849 6.953157 0.000000 4.519769 2.414379 2.398397 1.419644 1.409114 3.894161 3.113337 2.451758 2.431972 4.743881 3.263421 3.227461 2.982193 3.794974 5.343573 4.903691 6.090576 6.329690 4.973732 4.930794 5.630160 1.583565 0.000000 6.271501 2.395379 2.425982 3.890015 3.223878 1.414472 1.415903 3.543348 3.407687 2.386705 2.419801 5.634954 5.482052 3.237681 3.888202 6.592434 3.721119 4.757737 3.337653 6.002756 7.656424 1.580413 2.755307 0.000000 3.046866 3.126297 3.876641 2.408770 2.429191 4.650730 3.083225 1.409571 1.410661 5.146486 3.653183 2.457673 2.452336 5.046912 6.185062 3.685452 7.038789 7.565315 6.271982 3.354130 4.291273 2.725142 1.580003 3.428527 0.000000 6.833941 3.895984 3.158620 4.788264 3.346200 2.409578 2.399019 4.686908 3.745890 1.413436 1.414635 6.557544 5.862302 2.436865 2.386202 6.732539 3.057610 3.878921 3.260772 6.608203 8.308271 2.767481 3.530816 1.581335 4.210895 0.000000 2.135505 4.356043 5.006422 2.796933 3.164330 6.168198 4.624320 2.389997 2.396158 6.615090 4.888315 1.384576 1.379938 6.127671 7.399716 2.898291 8.500473 8.820272 7.595354 3.147108 3.015685 4.067779 2.638024 4.955784 1.559022 5.634603 0.000000 8.040871 4.736713 3.240411 5.334773 3.795972 3.152919 3.898915 5.966158 5.000192 2.411214 2.400100 7.499707 6.609381 1.411952 1.413029 7.781228 2.454455 2.419642 2.454304 8.005094 9.447606 3.525781 4.306458 2.764220 5.334807 1.581037 6.628676 0.000000 9.326198 5.110732 3.603229 6.145794 5.027831 3.133895 4.674555 6.884618 6.306163 3.123567 3.873441 8.527659 7.894922 2.420339 2.401463 9.229840 1.397796 1.396398 1.399025 9.224149 10.702319 4.181575 5.310383 3.434262 6.463417 2.719859 7.818216 1.574434 0.000000 C8F18O2S 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 0 502.1206575999997 AuxInfo=1/0/N:24,22,26,23,28,25,29,27,6,7,2,3,10,11,4,5,14,15,8,9,17,18,19,12,13,16,20,21,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23)(24,25)(27,28)/CRV:27.1,28.1/rA:29SFFFFFFFFFFFFFFFFFFO1O1CCCCCCCC/rB:;;;;;;;;;;;;;;s1;;;;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s1s12s13s25;s14s15s26;s17s18s19s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3469622 0.0841294 0.0816392 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= 15931 NPrTT= 85686 LenC2= 11980 LenP2D= 36965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.13D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 272 273 274 274 274 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2647.10015569799 -2646.88509254051 0.215063157473 -2643.27856260996 3.606529930551 -2645.93794067944 -2.659378069475 -2647.79228088810 -1.854340208664 -2647.58707315242 0.205207735681 -2647.96188371571 -0.374810563293 -2648.07687485315 -0.114991137440 -2648.07267618200 0.004198671152 -2648.08200788462 -0.009331702623 -2648.08394425336 -0.001936368738 -2648.08744200474 -0.003497751381 -2648.08808271216 -0.000640707420 -2648.08810743596 -0.000024723795 -2648.08814575938 -0.000038323425 -2648.08813728007 0.000008479313 -2648.08814711976 -0.000009839689 -2648.08814732027 -0.000000200512 -2648.08814753082 -0.000000210548 -2648.08814771835 -0.000000187531 -2648.08814773350 -0.000000015150 -2648.08814773394 -0.000000000442 -2648.08814773399 -0.000000000052 -2648.08814773398 0.000000000009 -2648.08814773 24 2.638117563847e+03 -1.411976851275e+04 4.913801904160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073044. IVT= 289668 IEndB= 289668 NGot= 2818572288 MDV= 1825864545 LenX= 1825864545 LenY= 1825775300 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= 44551 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005792721. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.38D-14 1.11D-09 XBig12= 3.14D+02 9.97D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.38D-14 1.11D-09 XBig12= 4.05D+02 6.34D+00. 87 vectors produced by pass 2 Test12= 2.38D-14 1.11D-09 XBig12= 2.15D+00 3.57D-01. 87 vectors produced by pass 3 Test12= 2.38D-14 1.11D-09 XBig12= 4.76D-03 1.37D-02. 87 vectors produced by pass 4 Test12= 2.38D-14 1.11D-09 XBig12= 3.74D-06 3.10D-04. 36 vectors produced by pass 5 Test12= 2.38D-14 1.11D-09 XBig12= 1.14D-09 2.47D-06. 6 vectors produced by pass 6 Test12= 2.38D-14 1.11D-09 XBig12= 3.57D-13 7.58D-08. 2 vectors produced by pass 7 Test12= 2.38D-14 1.11D-09 XBig12= 4.68D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.29D-14 Solved reduced A of dimension 479 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.481 4.834 122.819 -4.772 -4.527 119.195 294.990 -11.508 276.785 -9.379 -23.335 295.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2939.300S 2017-04-16T20:19:11.000+02:00 -88.37759 -24.39718 -24.39572 -24.38024 -24.37863 -24.37840 -24.37640 -24.37291 -24.37227 -24.37189 -24.37091 -24.36897 -24.36862 -24.36717 -24.36706 -24.36663 -24.36469 -24.36434 -24.30711 -18.86073 -18.86066 -10.22476 -10.19784 -10.19496 -10.19213 -10.18933 -10.18738 -10.18432 -10.18122 -7.96843 -5.98852 -5.98719 -5.98498 -1.26846 -1.26324 -1.25525 -1.24552 -1.23889 -1.23359 -1.22434 -1.21520 -1.21023 -1.19258 -1.18498 -1.18388 -1.18336 -1.17911 -1.17881 -1.17627 -1.17195 -1.10814 -1.04313 -0.97736 -0.84167 -0.82511 -0.80120 -0.76746 -0.73269 -0.70813 -0.68266 -0.66455 -0.64422 -0.62875 -0.61571 -0.60653 -0.60278 -0.60086 -0.59803 -0.59391 -0.58870 -0.58367 -0.57408 -0.57161 -0.56612 -0.55712 -0.55320 -0.54977 -0.54788 -0.54400 -0.50982 -0.48081 -0.47634 -0.47325 -0.46968 -0.46728 -0.46618 -0.46282 -0.45874 -0.45576 -0.45118 -0.44964 -0.44715 -0.44476 -0.44147 -0.43847 -0.43680 -0.43272 -0.43230 -0.42986 -0.42823 -0.42644 -0.42568 -0.42503 -0.42202 -0.41918 -0.41728 -0.41434 -0.41316 -0.40985 -0.40533 -0.40373 -0.40031 -0.39238 -0.38381 -0.37229 -0.37165 -0.36557 -0.35389 -0.32807 -0.32466 -0.31886 -0.21592 -0.16755 -0.12750 -0.12152 -0.10650 -0.10013 -0.08988 -0.07433 -0.07309 -0.04888 -0.03927 -0.02442 -0.01401 -0.00771 -0.00363 0.00354 0.01572 0.01884 0.04108 0.04552 0.05326 0.07727 0.08184 0.09674 0.10753 0.11378 0.11611 0.15041 0.18840 0.18986 0.20342 0.20445 0.21386 0.23041 0.23501 0.24274 0.26007 0.26537 0.27440 0.28073 0.30137 0.31186 0.31818 0.33441 0.34658 0.35739 0.37432 0.39465 0.39627 0.41111 0.42817 0.43420 0.44777 0.46329 0.48429 0.52006 0.55800 0.56763 0.58375 0.59764 0.61758 0.62143 0.64633 0.65225 0.66154 0.66524 0.67709 0.68139 0.69214 0.71137 0.71940 0.72569 0.72820 0.74149 0.74744 0.75666 0.76616 0.77434 0.77924 0.79771 0.79981 0.81971 0.82644 0.82933 0.84678 0.85365 0.86331 0.86989 0.87529 0.88723 0.89337 0.90915 0.92774 0.93571 0.94876 0.95726 0.96150 0.96315 0.97623 0.98902 0.99439 1.00403 1.00975 1.01183 1.02185 1.03182 1.03789 1.04622 1.05477 1.06831 1.08134 1.10291 1.10692 1.12189 1.13512 1.15057 1.16538 1.17508 1.18866 1.20901 1.23055 1.25371 1.27744 1.31660 1.32558 1.35973 1.65608 1.71830 1.75153 1.79181 1.82260 1.85009 1.87781 1.89744 1.94603 1.95932 1.97468 2.00185 2.00295 2.02477 2.04649 2.05797 2.08011 2.10103 4.94704 4.99810 5.00810 7.11078 22.08106 22.17551 22.26094 22.32621 22.35703 22.38201 22.39738 22.41329 41.33463 41.34664 52.79384 52.82726 52.84302 52.85694 52.87123 52.87780 52.89981 52.90490 52.91512 52.92834 52.93663 52.94417 52.95032 52.95458 52.96203 52.96359 52.97287 52.99100 191.31915 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 S F F F F F F F F F F F F F F F F F F O O C C C C C C C C 1.135749 -0.110565 -0.118189 -0.125488 -0.105531 -0.118147 -0.116345 -0.114928 -0.117550 -0.113920 -0.122903 -0.075840 -0.069254 -0.122008 -0.119848 -0.310886 -0.121437 -0.117757 -0.127202 -0.421971 -0.427359 0.252173 0.224057 0.254260 0.303095 0.260033 0.063395 0.209484 0.374881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F F F F F F F F F F F F F F F F O O C C C C C C C C 1.135749 -0.110565 -0.118189 -0.125488 -0.105531 -0.118147 -0.116345 -0.114928 -0.117550 -0.113920 -0.122903 -0.075840 -0.069254 -0.122008 -0.119848 -0.310886 -0.121437 -0.117757 -0.127202 -0.421971 -0.427359 0.252173 0.224057 0.254260 0.303095 0.260033 0.063395 0.209484 0.374881 0.00000 6.89402955e-01 6.69862509e-01 -1.18505052e-01 1.61481349e+02 4.83386022e+00 1.22818760e+02 -4.77212680e+00 -4.52703251e+00 1.19194776e+02 0.0009 0.0015 0.0015 1.3492 3.0173 5.4694 15.0380 25.1989 28.0127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0325 25.1614 28.0045 30.4970 45.8641 55.0292 60.9682 76.1124 92.9949 110.1425 122.2285 127.8538 132.1747 143.5317 150.6900 163.1412 172.3731 190.7973 202.3039 207.1218 215.2658 219.0568 226.4882 237.7020 248.5694 256.5430 269.0236 273.1002 282.1800 286.7860 297.8584 301.4556 302.6344 315.2324 317.2234 327.6487 331.8082 337.7391 379.1867 404.2573 410.3045 423.3139 441.8378 462.8489 494.2639 508.3658 514.6934 542.0607 558.3618 560.7266 570.9618 584.1233 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