Gaussian 09 GINC-KIMIK2077 CBGUSER 000232615 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,5,6,7,10,9,8,3,2,4,1/E:(2,3)/CRV:1.3,5.3,6.2,7.2/rA:27OCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s4;s8;s9;s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4840.inp" -scrdir="/scratch/" chk=000232615.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232615 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 4 24 3 5 6 12 4 13 14 7 8 15 16 17 18 19 20 21 22 23 9 10 11 25 26 27 1.4492 0.9759 1.5435 1.5314 1.5363 1.1181 1.542 1.1074 1.111 1.5328 1.4656 1.0926 1.1016 1.095 1.0954 1.0942 1.0954 1.0955 1.0981 1.095 1.2076 1.4162 1.336 1.0974 1.081 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 2 2 2 4 4 13 1 1 1 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 21 21 22 9 9 11 10 10 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 24 5 6 12 6 12 12 4 13 14 13 14 14 3 7 8 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 25 25 26 27 27 111.0998 111.2684 109.5777 108.9176 110.5185 108.5286 107.9488 115.4225 109.595 109.0566 108.5557 107.7486 106.0433 104.6726 108.7309 108.2532 115.1129 109.9518 109.8084 111.7557 110.6866 111.83 108.2057 107.8159 106.3126 111.668 111.7552 110.9453 107.6286 107.1149 107.4982 111.4369 110.426 112.0379 107.9332 107.4219 107.39 123.1219 114.7766 122.1015 123.0425 123.4999 113.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 4 8 4 8 8 9 8 9 9 10 9 10 13 27 13 27 -1 -1 -2 -2 180.1996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6243 179.4246 179.9622 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 24 24 24 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 3 3 3 8 8 8 1 1 3 3 7 7 9 9 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 3 7 8 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 7 8 1 7 8 1 7 8 21 22 23 21 22 23 21 22 23 11 25 11 25 11 25 26 27 26 27 -172.454 64.0397 -55.2102 71.4246 -165.6729 -49.9938 -166.0522 -43.1497 72.5294 -48.1711 74.7314 -169.5895 -170.8447 -50.1633 68.1757 67.1762 -172.1423 -53.8033 -51.018 69.6635 -171.9975 -59.1584 61.4662 -178.5743 63.8099 -175.5655 -55.606 -177.6421 -57.0175 62.942 -74.37 44.9263 169.558 162.1778 -78.5259 46.1058 47.7512 167.0475 -68.3208 169.0512 49.1035 -70.5543 52.0304 -67.9173 172.4249 -72.6763 167.376 47.7182 -9.2482 170.8365 104.478 -75.4373 -127.8235 52.2613 -179.9871 -0.1146 -0.054 179.8185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4544 LenP2D= 15518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.46D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00143 0.00228 0.00297 0.00308 0.00372 0.00500 0.01236 0.02936 0.03298 0.03504 0.03580 0.03667 0.03843 0.04436 0.04610 0.04836 0.05084 0.05320 0.05400 0.05458 0.05523 0.05547 0.05588 0.05721 0.06697 0.08455 0.09030 0.09308 0.12453 0.13827 0.15579 0.15632 0.15854 0.15992 0.16001 0.16006 0.16020 0.16037 0.16067 0.16094 0.16191 0.16366 0.16556 0.17075 0.17568 0.19176 0.22356 0.25798 0.28040 0.29056 0.29381 0.29469 0.31195 0.31847 0.32626 0.33043 0.33556 0.33930 0.34050 0.34182 0.34196 0.34211 0.34243 0.34325 0.34501 0.34614 0.35771 0.35925 0.36792 0.38018 0.43167 0.52006 0.58351 1.00894 RFO step: Lambda=-4.39070324D-09. 1 2 0.00062112 0.00000017 0.00000074 0.00000074 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 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 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 2.82877 1.87604 2.93451 2.92440 2.92783 2.09739 2.94615 2.09371 2.09228 2.92809 2.80366 2.09146 2.08187 2.09203 2.09262 2.09112 2.08972 2.08755 2.08366 2.08796 2.34164 2.70671 2.58100 2.07919 2.06940 2.06937 1.88231 1.97611 1.90080 1.89438 1.92452 1.89082 1.87428 2.05691 1.89327 1.90961 1.86136 1.86764 1.86623 1.85467 1.90585 1.89835 1.97712 1.90612 1.91940 1.92897 1.94767 1.92482 1.90610 1.88396 1.87030 1.93127 1.94957 1.93448 1.88224 1.87826 1.88547 1.93711 1.91587 1.92935 1.90181 1.88527 1.89352 2.18306 2.02605 2.07408 2.10911 2.12140 2.05267 3.14978 3.18063 3.12001 3.13894 -2.94497 1.19990 -0.89486 1.20466 -2.96298 -0.93298 -2.93085 -0.81531 1.21469 -0.89547 1.22008 -3.03311 -3.13348 -1.00876 1.06792 1.01519 3.13991 -1.06659 -1.03133 1.09339 -3.11311 -1.06389 1.03338 3.13694 1.11438 -3.07154 -0.96798 -3.11207 -1.01481 1.08875 -1.25492 0.83764 2.98332 2.89635 -1.29426 0.85141 0.90392 2.99649 -1.14102 3.02307 0.91965 -1.16853 0.95997 -1.14345 3.05155 -1.17835 3.00141 0.91322 -0.95001 2.18362 1.06890 -2.08065 -3.03158 0.10206 3.13826 -0.00167 -0.00135 -3.14127 0.00002 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00002 0.00007 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00009 0.00001 0.00017 -0.00004 -0.00031 -0.00030 -0.00025 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00005 0.00003 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00007 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00022 -0.00024 -0.00022 -0.00025 -0.00027 -0.00026 -0.00024 -0.00026 -0.00024 -0.00014 -0.00014 -0.00015 -0.00009 -0.00009 -0.00010 -0.00017 -0.00017 -0.00018 0.00205 0.00200 0.00209 0.00204 0.00212 0.00206 -0.00002 0.00000 0.00001 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00006 0.00000 -0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00009 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00003 -0.00009 -0.00039 -0.00047 -0.00041 -0.00038 -0.00031 -0.00035 -0.00039 -0.00032 -0.00036 -0.00040 -0.00033 -0.00038 -0.00021 -0.00020 -0.00022 -0.00021 -0.00020 -0.00021 -0.00018 -0.00017 -0.00019 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00020 -0.00018 -0.00015 -0.00026 -0.00024 -0.00021 -0.00022 -0.00020 -0.00017 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00007 -0.00008 -0.00010 -0.00144 -0.00155 -0.00149 -0.00159 -0.00138 -0.00148 -0.00006 -0.00004 -0.00001 0.00001 0.00009 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00006 -0.00004 -0.00005 -0.00008 -0.00001 -0.00003 0.00010 0.00009 -0.00007 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00007 -0.00003 0.00019 -0.00013 -0.00070 -0.00077 -0.00066 -0.00041 -0.00029 -0.00036 -0.00041 -0.00030 -0.00036 -0.00040 -0.00028 -0.00035 -0.00020 -0.00019 -0.00025 -0.00023 -0.00022 -0.00027 -0.00021 -0.00020 -0.00026 -0.00018 -0.00018 -0.00018 -0.00019 -0.00019 -0.00019 -0.00020 -0.00021 -0.00021 -0.00042 -0.00042 -0.00038 -0.00051 -0.00051 -0.00047 -0.00046 -0.00046 -0.00042 -0.00015 -0.00016 -0.00018 -0.00011 -0.00012 -0.00014 -0.00025 -0.00025 -0.00027 0.00061 0.00045 0.00061 0.00044 0.00074 0.00058 -0.00008 -0.00004 0.00000 0.00004 2.82885 1.87604 2.93452 2.92440 2.92782 2.09738 2.94611 2.09371 2.09228 2.92809 2.80364 2.09145 2.08188 2.09202 2.09262 2.09112 2.08972 2.08755 2.08366 2.08797 2.34163 2.70671 2.58101 2.07918 2.06940 2.06936 1.88230 1.97609 1.90084 1.89438 1.92451 1.89081 1.87427 2.05695 1.89328 1.90958 1.86142 1.86759 1.86618 1.85459 1.90584 1.89832 1.97723 1.90621 1.91932 1.92900 1.94769 1.92482 1.90608 1.88398 1.87025 1.93128 1.94957 1.93448 1.88223 1.87826 1.88547 1.93711 1.91591 1.92936 1.90179 1.88524 1.89351 2.18312 2.02600 2.07406 2.10911 2.12143 2.05265 3.14985 3.18060 3.12020 3.13881 -2.94567 1.19913 -0.89551 1.20425 -2.96327 -0.93334 -2.93127 -0.81560 1.21432 -0.89586 1.21980 -3.03346 -3.13369 -1.00895 1.06767 1.01497 3.13970 -1.06687 -1.03154 1.09319 -3.11337 -1.06407 1.03319 3.13675 1.11419 -3.07173 -0.96817 -3.11228 -1.01501 1.08855 -1.25534 0.83722 2.98294 2.89584 -1.29478 0.85094 0.90346 2.99603 -1.14144 3.02292 0.91949 -1.16871 0.95986 -1.14357 3.05141 -1.17860 3.00116 0.91295 -0.94940 2.18407 1.06951 -2.08021 -3.03083 0.10263 3.13818 -0.00170 -0.00135 -3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002238 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.075394e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 4 24 3 5 6 12 4 13 14 7 8 15 16 17 18 19 20 21 22 23 9 10 11 25 26 27 1.4969 0.9928 1.5529 1.5475 1.5493 1.1099 1.559 1.1079 1.1072 1.5495 1.4836 1.1068 1.1017 1.1071 1.1074 1.1066 1.1058 1.1047 1.1026 1.1049 1.2391 1.4323 1.3658 1.1003 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 5 5 6 2 2 2 4 4 13 1 1 1 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 4 4 4 21 21 22 9 9 11 10 10 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 24 5 6 12 6 12 12 4 13 14 13 14 14 3 7 8 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 25 25 26 27 27 107.8487 113.223 108.908 108.5398 110.267 108.3357 107.3883 117.8524 108.4763 109.4125 106.6482 107.0076 106.927 106.2646 109.1969 108.7674 113.2808 109.2125 109.9734 110.522 111.5935 110.2841 109.2115 107.9429 107.1604 110.6539 111.7024 110.8373 107.8442 107.6166 108.0297 110.9882 109.7712 110.5437 108.9656 108.0178 108.4907 125.08 116.0839 118.836 120.8432 121.5474 117.6093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 4 8 4 8 9 8 9 10 9 13 27 13 -1 -1 -2 180.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.2368 178.7635 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 24 24 24 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 3 3 3 8 8 8 1 1 3 3 7 7 9 9 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 3 7 8 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 7 8 1 7 8 1 7 8 21 22 23 21 22 23 21 22 23 11 25 11 25 11 25 26 27 26 -168.7344 68.7494 -51.2715 69.022 -169.7662 -53.4561 -167.9256 -46.7137 69.5964 -51.3065 69.9054 -173.7846 -179.5353 -57.7977 61.1873 58.1663 179.9038 -61.1112 -59.0908 62.6468 -178.3682 -60.9563 59.2082 179.7334 63.849 -175.9864 -55.4613 -178.3087 -58.1441 62.381 -71.9018 47.9935 170.9318 165.9488 -74.1559 48.7824 51.7907 171.686 -65.3757 173.2094 52.6921 -66.9521 55.0021 -65.5151 174.8407 -67.5147 171.968 52.3239 -54.4317 125.1122 61.2435 -119.2127 -173.6965 5.8473 179.8088 -0.0955 -0.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,5,6,7,10,9,8,3,2,4,1/E:(2,3)/CRV:1.3,5.3,6.2,7.2/rA:27OCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s4;s8;s9;s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077234 0.000000 2.368573 1.543482 0.000000 1.449186 2.608404 1.542048 0.000000 2.948401 1.531396 2.538169 3.214485 0.000000 4.489296 1.536339 2.516318 3.917651 2.520879 0.000000 2.424069 3.046604 2.594903 1.532766 3.724136 4.399070 0.000000 2.361899 3.864461 2.463374 1.465585 4.566704 4.941647 2.453530 0.000000 3.412396 4.986752 3.512546 2.673135 5.721200 5.927695 3.506589 1.207577 0.000000 4.745057 6.341572 4.837091 4.089307 7.099224 7.168405 4.831519 2.623728 1.416189 0.000000 5.285515 7.241524 5.724488 4.951158 7.806717 8.098740 5.820201 3.539634 2.420372 1.336005 0.000000 3.413530 1.118100 2.179793 2.772729 2.164152 2.160836 2.599263 4.080541 5.223915 6.590960 7.593503 0.000000 3.314226 2.180595 1.107357 2.165861 3.480303 2.623633 2.987536 2.593899 3.413686 4.594450 5.622835 2.610026 0.000000 2.478479 2.176330 1.110993 2.157944 2.696770 2.854247 3.509315 2.758407 3.639948 4.857722 5.543079 3.090858 1.772159 0.000000 3.873713 2.186181 3.494583 4.134561 1.092629 2.844718 4.350130 5.544964 6.723682 8.117795 8.858528 2.460079 4.335496 3.750622 0.000000 2.183385 2.179607 2.717414 2.832578 1.101634 3.481013 3.295390 4.193511 5.353897 6.738720 7.364015 2.570250 3.785271 2.886309 1.777517 0.000000 3.306444 2.188891 2.873543 3.729656 1.094982 2.740799 4.551678 4.903979 5.965922 7.272501 7.857043 3.090821 3.785839 2.593033 1.767746 1.757901 0.000000 4.696579 2.191562 2.770363 4.278922 2.818307 1.095385 5.065657 5.149579 6.042147 7.205720 8.018359 3.091007 2.891863 2.670182 3.277357 3.784954 2.594291 0.000000 5.017381 2.191731 2.789767 4.152897 3.484238 1.094179 4.507594 4.981360 5.857656 7.007201 8.043619 2.493013 2.447935 3.287788 3.820315 4.338695 3.779530 1.767214 0.000000 5.201336 2.182554 3.480622 4.761138 2.742395 1.095432 5.043837 5.906831 6.943168 8.215760 9.148666 2.520366 3.670949 3.828359 2.627485 3.790681 3.008380 1.762409 1.765779 0.000000 3.380017 3.208638 2.816589 2.185632 4.234606 4.293962 1.095537 2.829796 3.734111 4.955719 6.102947 2.590443 2.815607 3.863085 4.786285 4.049912 5.079832 5.061529 4.142825 4.940220 0.000000 2.600793 2.819300 2.921532 2.174840 3.210549 4.238463 1.098074 3.398561 4.518737 5.874661 6.800571 2.189459 3.513329 3.819944 3.620026 2.746409 4.180485 4.996098 4.514803 4.672798 1.773918 0.000000 2.790987 4.110755 3.541137 2.192709 4.631336 5.488768 1.095015 2.646382 3.473352 4.657387 5.568551 3.661627 3.904373 4.336671 5.241761 4.022477 5.430829 6.122311 5.584199 6.128588 1.765677 1.767361 0.000000 0.975867 3.989933 3.247753 2.017591 3.814947 5.435475 2.652439 2.534876 3.400248 4.620883 5.038660 4.183648 4.092119 3.374424 4.655495 2.916578 4.193795 5.670038 5.920276 6.129014 3.689373 2.893672 2.617863 0.000000 5.529479 6.761805 5.299292 4.653612 7.695323 7.472134 5.195451 3.236582 2.124293 1.097439 2.132510 6.913832 4.850305 5.451781 8.676464 7.419434 7.932986 7.572666 7.152668 8.517793 5.094084 6.282909 5.030900 5.459036 0.000000 6.364964 8.272005 6.744169 6.008159 8.871596 9.069777 6.824886 4.576522 3.415151 2.127975 1.080960 8.617384 6.565320 6.549744 9.926802 8.443244 8.900165 8.962734 8.958458 10.133666 7.043961 7.827965 6.529165 6.094350 2.508722 0.000000 4.912753 7.160011 5.685707 4.878652 7.517761 8.092158 5.871928 3.615135 2.722022 2.133662 1.082323 7.592850 5.779320 5.369314 8.575919 6.997903 7.488135 7.949356 8.181843 9.113063 6.331866 6.753200 5.623184 4.602317 3.112886 1.808684 0.000000 2.1589788 0.4589296 0.4356223 -9.89947 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1.30455 1.34008 1.35008 1.46266 1.75399 22.34703 22.51445 22.54258 22.59686 22.64772 22.65789 22.67899 22.70092 22.70381 22.86459 41.55409 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75565 -9.97767 -9.92675 -9.90545 -9.90203 -9.89947 -9.89222 -9.88798 -9.88774 -9.86986 -9.85528 -0.94324 -0.74419 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3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13231 0.85944 0.94176 0.92241 1.22234 1.10454 1.13118 0.43507 0.31330 0.39226 1.17432 0.81417 0.72502 0.53990 0.85003 0.87181 0.89265 0.03172 0.01418 0.10613 1.17431 0.81410 0.72639 0.64829 0.86554 0.86469 0.93140 0.05422 0.12335 0.25235 1.17443 0.81387 0.75194 0.48933 0.88721 0.86040 0.79118 0.05340 0.01455 -0.06449 1.17422 0.81431 0.72557 0.68392 0.92217 0.92090 0.88195 0.20762 0.23617 0.16354 1.17424 0.81427 0.72644 0.69273 0.91129 0.88482 0.92122 0.21020 0.16194 0.23792 1.17422 0.81426 0.72704 0.70579 0.93244 0.90546 0.89237 0.22707 0.23068 0.18073 1.17448 0.81366 0.75355 0.25026 0.95055 0.81189 0.81276 -0.02327 0.16325 0.23073 1.17446 0.81370 0.74996 0.36791 0.95694 0.82501 0.80785 0.01244 0.18176 0.19764 1.17436 0.81411 0.75880 0.45939 0.89103 0.81178 0.93477 0.04489 0.20320 0.06793 1.17442 0.81417 0.75780 0.58447 0.93170 0.78088 0.91224 0.18828 0.25765 0.16090 0.51641 0.27888 0.51307 0.27078 0.50822 0.26305 0.51776 0.28058 0.50682 0.21946 0.51479 0.27986 0.51485 0.27095 0.51684 0.26993 0.51523 0.26714 0.51250 0.25704 0.51113 0.24406 0.51406 0.25994 0.49393 0.16787 0.51120 0.25687 0.51892 0.25879 0.51686 0.24739 -1.0580 -0.5255 1.2116 1.6922 -63.7671 -65.9171 -68.1904 0.0735 2.5059 0.5455 2.1911 0.0411 -2.2322 0.0735 2.5059 0.5455 -68.6559 -13.4158 0.5031 -11.5017 11.4358 -1.6372 -16.5784 2.5836 -1.3639 -9.4253 -2732.0209 -469.5577 -329.5286 -77.6707 52.7840 14.2132 12.6721 22.5116 2.3844 -595.2568 -529.4900 -130.5261 13.2177 2.4307 5.5712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,5,6,7,10,9,8,3,2,4,1/E:(2,3)/CRV:1.3,5.3,6.2,7.2/rA:27OCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s4;s8;s9;s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.167759 0.000000 2.445119 1.552874 0.000000 1.496920 2.665363 1.559036 0.000000 3.057771 1.547524 2.588705 3.298397 0.000000 4.579919 1.549340 2.524114 3.968212 2.540935 0.000000 2.483344 3.112500 2.596348 1.549478 3.819503 4.466673 0.000000 2.423007 3.915999 2.480739 1.483631 4.656882 4.968303 2.484461 0.000000 3.494564 5.059344 3.555403 2.722642 5.834429 5.962631 3.570925 1.239141 0.000000 4.842514 6.431304 4.903979 4.154521 7.232430 7.216852 4.900637 2.670962 1.432328 0.000000 5.564667 7.200575 5.648640 5.082193 7.899401 7.867263 6.051873 3.646926 2.483068 1.365808 0.000000 3.521984 1.109890 2.176995 2.851765 2.169639 2.158726 2.699709 4.160236 5.329221 6.708713 7.638380 0.000000 3.379577 2.174731 1.107945 2.155893 3.519839 2.632420 2.919264 2.592575 3.445409 4.657106 5.443927 2.558386 0.000000 2.569757 2.186359 1.107185 2.160148 2.784011 2.835876 3.515049 2.733099 3.625310 4.871206 5.361945 3.090721 1.779808 0.000000 4.069829 2.195582 3.544082 4.287050 1.106752 2.776569 4.557473 5.689224 6.883917 8.290332 8.986744 2.506418 4.349714 3.808204 0.000000 2.398018 2.205307 2.847528 2.996187 1.101679 3.512511 3.399859 4.397204 5.594779 7.005514 7.722928 2.543083 3.885320 3.103151 1.800284 0.000000 3.277285 2.192769 2.855948 3.699209 1.107053 2.797043 4.560637 4.866828 5.943426 7.272191 7.757524 3.094486 3.798088 2.601547 1.790357 1.777344 0.000000 4.756309 2.199327 2.778993 4.306681 2.825902 1.107368 5.116629 5.148581 6.043222 7.223508 7.690668 3.090283 2.941854 2.641165 3.174237 3.835022 2.628722 0.000000 5.102593 2.211995 2.780111 4.191235 3.516435 1.106573 4.562343 4.985540 5.864518 7.022760 7.719243 2.504901 2.424077 3.233259 3.783765 4.381795 3.831694 1.789345 0.000000 5.309722 2.200504 3.499339 4.829960 2.760172 1.105831 5.132965 5.954250 6.999432 8.282784 8.958591 2.519497 3.676813 3.835638 2.534939 3.785974 3.105234 1.786153 1.790210 0.000000 3.449443 3.315466 2.825034 2.201676 4.365309 4.401312 1.104683 2.814256 3.736764 4.954481 6.173968 2.745991 2.728456 3.854195 5.016971 4.172391 5.134413 5.148926 4.232939 5.075124 0.000000 2.669768 2.838865 2.888005 2.184610 3.278839 4.266676 1.102627 3.433302 4.590263 5.954938 7.057158 2.232623 3.405285 3.818324 3.829684 2.786213 4.187234 5.015265 4.529250 4.725314 1.796621 0.000000 2.797464 4.173583 3.548607 2.196191 4.709757 5.560948 1.104900 2.687821 3.557600 4.747184 5.955032 3.767092 3.861540 4.340611 5.451541 4.106747 5.409814 6.170928 5.653723 6.222766 1.787792 1.791467 0.000000 0.992760 4.103623 3.303781 2.034041 3.981932 5.539714 2.714999 2.529230 3.403776 4.631534 5.376987 4.329741 4.116878 3.438267 4.942239 3.194123 4.213210 5.735225 6.004049 6.268463 3.736335 3.019252 2.618353 0.000000 5.530662 7.043146 5.570789 4.725271 7.934409 7.845981 5.165000 3.291330 2.155915 1.100259 2.127337 7.170902 5.223956 5.704782 8.954896 7.674416 8.088524 7.965768 7.554884 8.887570 5.079420 6.257772 4.875780 5.244619 0.000000 6.628858 8.261819 6.708978 6.133554 8.991086 8.886789 7.018584 4.675246 3.467982 2.144356 1.095080 8.673093 6.439166 6.434203 10.076081 8.811778 8.846127 8.702591 8.680634 9.983904 7.081157 8.051077 6.852589 6.386403 2.458018 0.000000 5.313586 6.940922 5.416717 5.014784 7.508976 7.549864 6.200813 3.720385 2.772252 2.151663 1.095064 7.521139 5.330486 4.928311 8.604764 7.378943 7.225629 7.238033 7.508549 8.635030 6.430213 7.120312 6.219234 5.217929 3.113968 1.873463 0.000000 1.9290971 0.4565279 0.4246119 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4528 LenP2D= 15424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.49D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.847211405971 -464.939481861819 -0.092270455849 -465.135432914458 -0.195951052639 -465.145743598191 -0.010310683733 -465.150022357642 -0.004278759451 -465.150771725686 -0.000749368044 -465.150852858915 -0.000081133230 -465.150858228522 -0.000005369607 -465.150860192966 -0.000001964444 -465.150918445299 -0.000058252334 -465.150918637078 -0.000000191779 -465.150918632425 0.000000004653 -465.150918651658 -0.000000019234 -465.150918655562 -0.000000003904 -465.150918655795 -0.000000000232 -465.150918655839 -0.000000000044 -465.150918655842 -0.000000000003 -465.150918656 17 4.632221538120e+02 -2.269118596132e+03 7.472210383269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16254044e-01 -2.06740318e-01 4.76666822e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011414366 -0.006852494 -0.024525753 0.000072265 0.000064601 0.004161597 0.002738706 0.008638729 0.002575999 -0.005080771 0.002618113 0.004392676 -0.002029819 -0.011519509 -0.001721721 0.001825926 -0.001181498 0.002334055 0.006616954 -0.000467265 0.008042196 0.045271718 -0.010905941 0.002118256 -0.041335700 0.013258279 0.002431280 0.012916631 0.004376264 0.019575331 -0.023030723 -0.000931120 -0.018749057 -0.000687499 0.003697851 -0.004350376 0.000055960 -0.001354548 0.001788106 -0.000722500 -0.002169604 0.002105305 0.009444171 -0.000915987 0.002076464 0.000941652 -0.000008516 0.000146601 -0.000460581 0.006183427 -0.005389200 -0.002328336 0.003184469 -0.006666074 -0.002734865 0.004343953 0.006603412 0.007028492 -0.001538375 0.000473884 -0.000149484 0.003614393 0.005263340 0.003389895 -0.000748268 -0.001636878 -0.006195000 -0.003314089 -0.000969446 -0.010095861 -0.009388530 0.001590308 -0.004582931 0.001172788 -0.000280036 -0.009438957 0.004881570 0.004975902 0.007156291 -0.004738696 -0.006366171 0.045271718 0.009734720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.159526112738 -465.159683565448 -0.000157452710 -465.159683827808 -0.000000262360 -465.159764197084 -0.000080369276 -465.159761638457 0.000002558627 -465.159764533324 -0.000002894867 -465.159764547700 -0.000000014377 -465.159764589099 -0.000000041399 -465.159764590214 -0.000000001114 -465.159764590273 -0.000000000060 -465.159764590296 -0.000000000022 -465.159764590 11 4.625875604090e+02 -2.250554919183e+03 7.383144126708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O 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 -18.758996 -9.982704 -9.932699 -9.915010 -9.910089 -9.909372 -9.896185 -9.891914 -9.891497 -9.875737 -9.863313 -0.926175 -0.740150 -0.726025 -0.698726 -0.655789 -0.619597 -0.600223 -0.569755 -0.539798 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1.869764 1.962889 1.912855 2.042504 2.227096 2.095902 2.207687 2.298117 2.758880 2.678459 2.911447 3.040714 3.420812 3.418349 2.979272 3.052510 3.054360 2.924708 2.678193 2.664136 2.647511 2.617580 2.739701 2.698436 2.633408 2.810773 2.801148 2.800832 2.661809 2.950478 2.980688 2.625405 2.862371 2.869936 2.898854 2.962853 5.060025 57.388316 57.405169 57.398821 57.399346 57.391976 57.397825 57.393561 57.382023 57.374011 57.444768 105.847168 4.625875604090D+02 PT2522.800S 2017-12-20T01:38:53.000+01:00 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.454623 -0.019919 -0.454641 0.228184 -0.730380 -0.735077 -0.790062 0.062140 -0.087666 -0.160259 -0.562507 0.204710 0.216149 0.228726 0.201659 0.273717 0.205348 0.214198 0.213228 0.217633 0.230461 0.244803 0.226004 0.338203 0.231937 0.222288 0.235746 0.00000 -9.90937 -9.89618 -9.89191 -9.89150 -9.87574 -9.86331 -0.92618 -0.74015 -0.72603 -0.69873 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13241 0.85936 0.94766 0.93676 1.19821 1.08120 1.14081 0.42708 0.31299 0.41738 1.17435 0.81417 0.72484 0.55036 0.84457 0.86352 0.89479 0.04531 0.01378 0.11722 1.17433 0.81412 0.72689 0.64651 0.86334 0.85789 0.93070 0.05960 0.10856 0.23736 1.17451 0.81387 0.74684 0.53265 0.86750 0.83920 0.79381 0.04233 0.03060 -0.03333 1.17426 0.81433 0.72552 0.68959 0.90609 0.91685 0.88066 0.18845 0.22803 0.17051 1.17428 0.81429 0.72501 0.70006 0.90788 0.87396 0.91490 0.21604 0.15268 0.23419 1.17425 0.81429 0.72648 0.70705 0.92892 0.90607 0.87596 0.22219 0.22765 0.16485 1.17452 0.81376 0.75319 0.30329 0.93748 0.79934 0.80362 -0.04730 0.17868 0.23209 1.17449 0.81377 0.75061 0.39514 0.94143 0.81443 0.80103 -0.00596 0.19656 0.20853 1.17440 0.81415 0.75832 0.47731 0.87815 0.80226 0.93172 0.05646 0.20112 0.06714 1.17448 0.81420 0.75869 0.59922 0.92501 0.75810 0.90890 0.20373 0.23680 0.16508 0.51893 0.27850 0.51224 0.28038 0.51000 0.26280 0.51190 0.29391 0.50899 0.23556 0.50989 0.28845 0.51009 0.28061 0.51189 0.27886 0.51114 0.27490 0.50863 0.26771 0.50947 0.24806 0.51032 0.27202 0.48785 0.17485 0.51049 0.26202 0.51240 0.26936 0.51079 0.25378 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453870 -0.042910 -0.419292 0.192017 -0.694282 -0.713295 -0.747691 0.051327 -0.090037 -0.161015 -0.544190 0.202571 0.207383 0.227199 0.194192 0.255450 0.201659 0.209304 0.209252 0.213966 0.223664 0.242472 0.217656 0.337297 0.227493 0.218246 0.235434 0.00000 -4.40198992e-01 -8.63356307e-02 5.27060200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1189 -0.2194 1.3397 1.7592 -62.4711 -66.8164 -68.3984 0.4117 1.7689 -2.4023 3.4242 -0.9211 -2.5031 0.4117 1.7689 -2.4023 -71.6618 -8.4581 0.3405 -12.4106 15.8191 5.5923 -15.8834 7.2738 -2.8378 0.4382 -2691.4636 -535.5793 -339.3987 -56.6882 18.9322 44.1594 33.0723 30.5357 18.3731 -612.1224 -537.3699 -145.9620 -16.4920 20.8557 9.5739 0 -465.1597646 6.104E-9 6.605E-6 2.5458104,-0.6847858,-1.8610246,0.3060855,1.3151084,-1.786066 C01 [X(C10H16O1)] -0.440199 -0.0863356 0.5270602 @ 0.000002222 -0.000009235 -0.000024547 0.000001968 0.000003099 0.000001854 -0.000003849 -0.000015885 0.000002542 0.000001223 0.000036577 0.000019722 0.000001238 0.000004784 0.000001800 0.000001671 -0.000002472 0.000000893 -0.000008636 -0.000008681 -0.000005772 0.000001603 -0.000004832 -0.000006576 0.000004090 -0.000005533 0.000009460 -0.000002977 0.000004287 -0.000004977 0.000001020 -0.000000855 0.000002339 0.000001109 0.000001910 -0.000001796 -0.000001277 0.000000549 0.000000483 0.000000634 0.000002286 0.000002371 0.000000000 0.000000277 -0.000001181 0.000000211 0.000002218 -0.000003193 0.000000197 0.000002732 0.000002147 0.000000935 0.000000951 0.000006298 -0.000000313 -0.000001735 0.000004990 0.000001177 0.000001237 0.000004322 -0.000000182 -0.000004933 -0.000001608 -0.000002846 -0.000005177 -0.000002072 -0.000000941 -0.000004285 -0.000001564 0.000001551 0.000000253 -0.000002252 0.000003705 -0.000003212 -0.000004684 0.000001316 0.000002080 -0.000001816 -0.000004849 0.000003597 0.000002819 136.1064 AuxInfo=1/0/N:11,5,6,7,10,9,8,3,2,4,1/E:(2,3)/CRV:1.3,5.3,6.2,7.2/rA:27OCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s4;s8;s9;s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000232615 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,5,6,7,10,9,8,3,2,4,1/E:(2,3)/CRV:1.3,5.3,6.2,7.2/rA:27OCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s4;s8;s9;s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27533.inp" -scrdir="/scratch/" chk=000232615-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232615 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000258 0.000055 0.095506 0.033221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.239174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.4932080281 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:11,5,6,7,10,9,8,3,2,4,1/E:(2,3)/CRV:1.3,5.3,6.2,7.2/rA:27OCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s4;s8;s9;s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.167760 0.000000 2.445119 1.552874 0.000000 1.496920 2.665363 1.559036 0.000000 3.057772 1.547525 2.588705 3.298398 0.000000 4.579919 1.549340 2.524115 3.968212 2.540934 0.000000 2.483344 3.112500 2.596348 1.549479 3.819503 4.466673 0.000000 2.423006 3.915999 2.480739 1.483631 4.656882 4.968303 2.484461 0.000000 3.494563 5.059343 3.555402 2.722641 5.834429 5.962630 3.570924 1.239141 0.000000 4.842513 6.431304 4.903979 4.154521 7.232430 7.216852 4.900637 2.670962 1.432329 0.000000 5.564666 7.200574 5.648639 5.082192 7.899400 7.867263 6.051872 3.646926 2.483068 1.365808 0.000000 3.521985 1.109890 2.176995 2.851766 2.169639 2.158726 2.699710 4.160237 5.329221 6.708713 7.638380 0.000000 3.379577 2.174731 1.107945 2.155893 3.519839 2.632420 2.919264 2.592575 3.445409 4.657106 5.443926 2.558386 0.000000 2.569757 2.186359 1.107185 2.160148 2.784011 2.835876 3.515049 2.733099 3.625310 4.871206 5.361945 3.090722 1.779808 0.000000 4.069829 2.195582 3.544082 4.287050 1.106751 2.776569 4.557473 5.689224 6.883916 8.290332 8.986743 2.506418 4.349714 3.808203 0.000000 2.398018 2.205308 2.847528 2.996188 1.101679 3.512510 3.399860 4.397204 5.594779 7.005514 7.722928 2.543083 3.885320 3.103150 1.800284 0.000000 3.277285 2.192769 2.855948 3.699209 1.107052 2.797042 4.560637 4.866828 5.943426 7.272192 7.757524 3.094486 3.798087 2.601547 1.790356 1.777344 0.000000 4.756309 2.199327 2.778993 4.306682 2.825902 1.107367 5.116630 5.148582 6.043222 7.223508 7.690668 3.090283 2.941855 2.641165 3.174237 3.835022 2.628722 0.000000 5.102593 2.211994 2.780110 4.191235 3.516435 1.106573 4.562343 4.985541 5.864518 7.022760 7.719243 2.504901 2.424077 3.233259 3.783764 4.381794 3.831693 1.789345 0.000000 5.309722 2.200504 3.499339 4.829961 2.760172 1.105831 5.132965 5.954250 6.999432 8.282784 8.958591 2.519498 3.676813 3.835637 2.534939 3.785974 3.105233 1.786152 1.790209 0.000000 3.449443 3.315465 2.825033 2.201675 4.365308 4.401312 1.104682 2.814256 3.736764 4.954481 6.173967 2.745991 2.728455 3.854194 5.016971 4.172391 5.134412 5.148926 4.232939 5.075124 0.000000 2.669768 2.838865 2.888005 2.184610 3.278840 4.266676 1.102627 3.433302 4.590262 5.954938 7.057157 2.232623 3.405285 3.818324 3.829684 2.786214 4.187234 5.015266 4.529250 4.725314 1.796621 0.000000 2.797464 4.173582 3.548607 2.196190 4.709757 5.560948 1.104899 2.687820 3.557599 4.747184 5.955031 3.767091 3.861539 4.340610 5.451540 4.106747 5.409813 6.170928 5.653723 6.222766 1.787791 1.791467 0.000000 0.992760 4.103623 3.303781 2.034040 3.981932 5.539714 2.714999 2.529229 3.403775 4.631534 5.376986 4.329741 4.116878 3.438266 4.942239 3.194123 4.213210 5.735225 6.004048 6.268463 3.736335 3.019252 2.618353 0.000000 5.530661 7.043146 5.570789 4.725271 7.934409 7.845981 5.165000 3.291330 2.155916 1.100259 2.127336 7.170902 5.223956 5.704782 8.954896 7.674416 8.088524 7.965769 7.554884 8.887570 5.079420 6.257772 4.875780 5.244618 0.000000 6.628857 8.261818 6.708978 6.133554 8.991086 8.886789 7.018584 4.675245 3.467982 2.144355 1.095080 8.673093 6.439166 6.434202 10.076081 8.811778 8.846126 8.702592 8.680634 9.983904 7.081156 8.051077 6.852589 6.386403 2.458018 0.000000 5.313586 6.940922 5.416717 5.014784 7.508976 7.549865 6.200814 3.720386 2.772253 2.151664 1.095065 7.521140 5.330487 4.928311 8.604764 7.378943 7.225629 7.238034 7.508550 8.635030 6.430214 7.120313 6.219234 5.217930 3.113968 1.873463 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,5,6,7,10,9,8,3,2,4,1/E:(2,3)/CRV:1.3,5.3,6.2,7.2/rA:27OCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s4;s8;s9;s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s1;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9290973 0.4565279 0.4246120 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= 4851 NPrTT= 24150 LenC2= 4528 LenP2D= 15424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.49D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.873032463551 -464.952351696208 -0.079319232658 -465.138869656383 -0.186517960175 -465.153539610934 -0.014669954551 -465.158137955790 -0.004598344855 -465.159471588940 -0.001333633150 -465.159634063541 -0.000162474601 -465.159640197447 -0.000006133906 -465.159642914816 -0.000002717369 -465.159718742709 -0.000075827892 -465.159718956786 -0.000000214077 -465.159718913978 0.000000042808 -465.159718967583 -0.000000053605 -465.159718975291 -0.000000007708 -465.159718975473 -0.000000000182 -465.159718975540 -0.000000000066 -465.159718975549 -0.000000000010 -465.159718976 17 4.625877894829e+02 -2.250555326757e+03 7.383146102707e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016725. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 3.09D+02 1.31D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 1.73D+02 3.30D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 1.09D+00 1.64D-01. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.94D-04 2.35D-03. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.47D-08 1.39D-05. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 7.61D-13 1.09D-07. 1 vectors produced by pass 6 Test12= 5.00D-15 1.19D-09 XBig12= 2.46D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.976 17.029 97.059 5.724 5.485 91.527 288.938 54.045 157.810 17.069 15.487 156.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.400S 2017-12-20T01:43:11.000+01:00 -18.75900 -9.98270 -9.93270 -9.91500 -9.91009 -9.90937 -9.89617 -9.89191 -9.89148 -9.87573 -9.86330 -0.92618 -0.74014 -0.72602 -0.69872 -0.65579 -0.61960 -0.60022 -0.56975 -0.53980 -0.48835 -0.47910 -0.44605 -0.42118 -0.40159 -0.39377 -0.37975 -0.36632 -0.35716 -0.34671 -0.33783 -0.32470 -0.31933 -0.31026 -0.30573 -0.29233 -0.27764 -0.26978 -0.26901 -0.23260 -0.22741 -0.20930 -0.06789 0.00478 0.03831 0.07025 0.09139 0.10489 0.11189 0.11604 0.11918 0.12308 0.12783 0.13718 0.14432 0.15002 0.15687 0.16369 0.17349 0.17890 0.18726 0.19632 0.20469 0.20641 0.21843 0.21935 0.23047 0.23601 0.24895 0.25219 0.26215 0.26948 0.27249 0.28111 0.29104 0.31532 0.31745 0.32409 0.33035 0.34347 0.34800 0.36024 0.37540 0.38469 0.39651 0.40190 0.42865 0.44644 0.45009 0.47484 0.48655 0.50174 0.51305 0.52809 0.56249 0.56556 0.58963 0.60825 0.67751 0.71079 0.74851 0.78915 0.82957 0.84211 0.86777 0.88477 0.90424 0.91503 0.95180 0.96996 0.97893 0.99037 1.03369 1.05309 1.06625 1.07664 1.09302 1.10066 1.12045 1.15577 1.15863 1.16369 1.17487 1.20676 1.21859 1.27640 1.29617 1.32969 1.34535 1.45494 1.73026 22.34041 22.51014 22.53558 22.58970 22.63724 22.64835 22.66387 22.68543 22.69134 22.83685 41.54015 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453890 -0.042919 -0.418863 0.191938 -0.694220 -0.713331 -0.747857 0.051408 -0.090119 -0.161003 -0.544198 0.202560 0.207272 0.227093 0.194151 0.255437 0.201634 0.209285 0.209258 0.213953 0.223702 0.242511 0.217699 0.337313 0.227502 0.218244 0.235438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.116577 0.159641 0.015502 0.191938 -0.042998 -0.080834 -0.063945 0.051408 -0.090119 0.066499 -0.090515 0.00000 4.48888121e-01 -1.78488194e-01 -4.95576023e-01 1.70975680e+02 1.70290153e+01 9.70592632e+01 5.72438008e+00 5.48475120e+00 9.15274576e+01 -21.0305 -6.6579 -3.5365 0.0005 0.0009 0.0010 12.2908 31.7872 61.0505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3923 31.4935 61.0471 70.4311 120.6324 183.3037 196.6213 205.7672 235.7761 258.0767 261.1697 280.1874 302.0996 323.9941 348.4889 374.6789 415.6556 421.9543 504.8058 540.5985 561.0533 683.4574 685.3623 780.9430 837.3958 855.9584 903.1483 922.5843 953.3662 959.3336 961.2614 982.5127 987.9536 1020.4943 1079.3876 1101.7104 1130.5439 1157.6040 1179.0443 1210.2145 1257.4617 1282.1539 1285.5466 1306.4410 1335.3447 1350.8987 1379.1088 1382.3288 1398.1584 1421.3154 1441.9816 1463.8650 1464.1146 1471.1992 1474.6900 1480.8122 1489.1537 1615.1538 2239.8833 2965.5216 2968.8775 2973.9886 2984.0818 2989.0465 3045.5952 3056.8177 3064.7307 3069.0230 3083.2546 3087.9569 3101.7314 3103.1155 3109.2306 3220.2035 3538.7535 2.4224 2.8752 3.0809 3.2939 2.4929 2.9828 2.6096 1.1940 1.1248 1.5558 1.7940 1.5176 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