Gaussian 09 GINC-KIMIK2030 CBGUSER 000231400 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,12,6,5,7,4,9,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s2s3s4;s6;s6;s7;s8;s10;s11;s12s13;s14s15;s4;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17303.inp" -scrdir="/scratch/" chk=000231400.chk nprocshared=4 mem=7GB #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 000231400 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 28 9 29 9 5 6 9 18 7 8 10 11 12 13 19 14 20 15 21 16 22 16 23 17 24 17 25 26 27 1.3779 0.9887 1.3744 0.995 1.2089 1.5081 1.5162 1.5174 1.1359 1.4125 1.3991 1.4034 1.4014 1.4005 1.3993 1.0956 1.3969 1.0902 1.3975 1.0927 1.3977 1.0849 1.3976 1.0883 1.3988 1.0887 1.3983 1.0891 1.0902 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 5 6 6 9 4 4 7 4 4 10 1 1 5 5 5 13 2 2 3 6 6 14 6 6 15 7 7 16 8 8 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 29 6 9 18 9 18 18 7 8 8 10 11 11 5 12 12 13 19 19 3 4 4 14 20 20 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 111.9207 112.926 110.429 110.6428 108.3856 111.4681 108.6206 107.1685 119.6049 122.6707 117.7076 118.3689 121.7276 119.8909 115.733 121.9445 122.3225 120.768 119.3057 119.9241 119.7064 109.1992 131.0944 119.9258 120.0079 120.0636 119.8794 120.2866 119.8339 118.4272 120.9592 120.6134 120.3545 119.5934 120.0521 120.1921 119.8203 119.9876 120.2712 119.7039 120.0248 120.4179 119.5635 120.0186 119.8376 120.0698 120.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 29 29 6 6 9 9 18 18 5 5 9 9 18 18 5 5 6 6 18 18 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 1 1 5 5 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 24 11 11 25 25 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 12 3 4 7 8 7 8 7 8 10 11 10 11 10 11 2 3 2 3 2 3 1 12 1 12 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 13 26 13 26 12 26 12 26 15 27 15 27 14 27 14 27 177.9693 -2.0548 -0.2193 179.7881 100.2969 -78.1734 -135.8089 45.7208 -18.5754 162.9542 -93.0765 85.6327 143.5065 -37.7843 25.6528 -155.638 121.7406 -58.2509 -114.964 65.0445 3.7609 -176.2306 0.8574 -179.1184 179.403 -0.5728 179.0447 -1.5029 0.547 179.9994 179.2697 -0.134 0.5361 -178.8677 -179.3333 0.7406 -0.6434 179.4305 -179.6489 0.1699 0.3255 -179.8558 -0.2907 179.7694 -179.7398 0.3203 -0.0891 179.9488 179.3144 -0.6477 0.3051 -179.7727 -179.7685 0.1538 -0.0449 179.9237 -179.8643 0.1044 0.0295 -179.939 179.9691 0.0006 -0.2501 179.8539 179.7119 -0.184 0.142 -179.9621 -179.78 0.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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= 8001 NPrTT= 41434 LenC2= 7400 LenP2D= 24947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.01D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00206 0.00691 0.01459 0.01530 0.01689 0.01979 0.02003 0.02023 0.02057 0.02090 0.02093 0.02099 0.02104 0.02108 0.02109 0.02111 0.02116 0.02118 0.02120 0.02124 0.02203 0.02509 0.04690 0.06103 0.06480 0.06858 0.15109 0.15537 0.15885 0.15996 0.16000 0.16000 0.16005 0.16008 0.16028 0.16107 0.16402 0.17093 0.18849 0.21971 0.21996 0.22029 0.22596 0.23166 0.23593 0.24534 0.24729 0.25171 0.26061 0.28855 0.30820 0.31087 0.32069 0.34211 0.34574 0.34808 0.34869 0.34939 0.34989 0.35019 0.35169 0.35535 0.38284 0.41561 0.41767 0.42326 0.43015 0.44723 0.45573 0.45659 0.45787 0.45882 0.46078 0.46256 0.47780 0.48274 0.49342 0.49858 0.54169 0.89475 RFO step: Lambda=-4.34602803D-08. 1 2 3 0.00231090 0.00000259 0.00000000 0.00000155 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.66604 1.86841 2.64762 1.88359 2.36614 2.90048 2.92027 2.88289 2.08002 2.68709 2.67377 2.67569 2.67880 2.67060 2.67212 2.06839 2.67135 2.07081 2.66798 2.06973 2.66811 2.07531 2.66843 2.06894 2.67103 2.07099 2.67373 2.07099 2.06997 2.07097 1.93265 1.90325 1.95344 1.96878 1.88353 1.91017 1.87773 1.86567 2.05878 2.16663 2.05710 2.08524 2.11569 2.08220 2.03755 2.12627 2.11936 2.11639 2.07295 2.09376 2.11852 1.93130 2.23307 2.10197 2.08426 2.09689 2.09855 2.09098 2.09362 2.08841 2.09628 2.09849 2.09361 2.09112 2.09845 2.09626 2.09092 2.09600 2.09987 2.08946 2.09385 2.09149 2.08844 2.10325 2.08751 2.09784 2.09784 3.13838 -0.00149 -0.01512 3.10260 1.53918 -1.56208 -2.58065 0.60127 -0.52366 2.65826 -2.00676 1.12378 2.08059 -1.07206 0.05953 -3.09312 2.18915 -0.97829 -1.90703 1.20872 0.12170 -3.04574 0.03663 -3.10667 3.14047 -0.00283 3.10428 -0.05067 0.00298 3.13121 3.12866 -0.00030 -0.00210 -3.13105 -3.13131 0.01955 -0.00075 -3.13308 -3.14047 -0.00039 0.00292 -3.14019 -0.00324 3.13817 -3.13131 0.01010 0.00291 -3.13863 3.13178 -0.00977 0.00279 -3.13849 3.13510 -0.00617 -0.00307 3.14015 3.14004 0.00007 0.00323 -3.14000 -3.13818 0.00178 -0.00087 3.14009 3.14067 -0.00155 -0.00197 3.14025 3.13930 -0.00166 0.00004 0.00002 -0.00009 -0.00003 0.00004 -0.00002 0.00002 -0.00006 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00011 -0.00004 0.00000 0.00015 0.00003 -0.00003 0.00007 -0.00010 0.00002 -0.00015 0.00015 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00019 -0.00026 -0.00002 0.00009 0.00114 0.00110 0.00123 0.00119 0.00117 0.00113 0.00188 0.00182 0.00189 0.00183 0.00184 0.00178 0.00003 0.00016 -0.00002 0.00010 0.00007 0.00019 -0.00015 -0.00008 -0.00012 -0.00005 0.00008 0.00009 0.00004 0.00005 -0.00007 -0.00009 -0.00001 -0.00003 0.00009 0.00001 0.00003 -0.00006 0.00009 0.00008 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00009 0.00007 0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00008 0.00002 0.00003 -0.00003 -0.00006 0.00000 -0.00003 0.00002 0.00010 0.00002 -0.00018 -0.00004 0.00007 -0.00001 0.00010 -0.00020 0.00006 -0.00003 0.00007 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00005 0.00003 0.00006 0.00007 -0.00017 0.00009 -0.00014 0.00007 0.00010 -0.00006 -0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00008 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00005 -0.00007 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00105 -0.00140 0.00001 -0.00011 0.00004 0.00001 0.00026 0.00023 0.00029 0.00025 0.00115 0.00094 0.00094 0.00074 0.00089 0.00068 0.00024 0.00010 0.00043 0.00030 0.00035 0.00021 -0.00019 0.00016 -0.00016 0.00019 0.00003 -0.00027 -0.00001 -0.00031 -0.00010 -0.00010 0.00010 0.00010 0.00012 0.00025 -0.00008 0.00005 0.00015 0.00011 -0.00021 -0.00025 -0.00015 -0.00009 0.00016 0.00021 -0.00013 -0.00001 -0.00012 0.00000 0.00009 -0.00001 -0.00004 -0.00014 0.00005 0.00006 0.00009 0.00010 0.00013 0.00012 0.00007 0.00007 0.00013 0.00013 0.00001 0.00001 -0.00011 -0.00011 -0.00002 -0.00002 0.00013 0.00002 -0.00017 -0.00005 0.00008 0.00000 0.00011 -0.00023 0.00006 -0.00005 0.00006 0.00003 -0.00001 0.00002 -0.00006 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00005 0.00004 -0.00016 0.00024 -0.00012 0.00004 0.00017 -0.00016 -0.00001 -0.00017 0.00018 -0.00001 0.00005 -0.00009 0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00005 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00007 -0.00001 0.00000 0.00001 -0.00123 -0.00166 -0.00001 -0.00002 0.00118 0.00111 0.00149 0.00142 0.00146 0.00139 0.00303 0.00276 0.00283 0.00257 0.00272 0.00246 0.00027 0.00026 0.00041 0.00040 0.00042 0.00041 -0.00034 0.00008 -0.00028 0.00014 0.00011 -0.00018 0.00003 -0.00026 -0.00017 -0.00020 0.00009 0.00006 0.00022 0.00026 -0.00005 -0.00001 0.00024 0.00019 -0.00020 -0.00024 -0.00015 -0.00011 0.00014 0.00018 -0.00018 0.00000 -0.00015 0.00003 0.00009 -0.00003 0.00004 -0.00007 0.00008 0.00007 0.00012 0.00012 0.00010 0.00010 0.00006 0.00006 0.00021 0.00015 0.00004 -0.00002 -0.00017 -0.00011 -0.00005 0.00001 2.66617 1.86843 2.64744 1.88354 2.36622 2.90048 2.92038 2.88266 2.08008 2.68704 2.67383 2.67572 2.67879 2.67061 2.67206 2.06838 2.67133 2.07079 2.66801 2.06972 2.66810 2.07526 2.66843 2.06893 2.67103 2.07098 2.67368 2.07098 2.06996 2.07095 1.93269 1.90324 1.95339 1.96881 1.88336 1.91041 1.87761 1.86571 2.05895 2.16647 2.05709 2.08507 2.11587 2.08219 2.03759 2.12618 2.11941 2.11638 2.07293 2.09380 2.11852 1.93132 2.23306 2.10197 2.08427 2.09688 2.09854 2.09099 2.09362 2.08835 2.09633 2.09851 2.09361 2.09116 2.09841 2.09627 2.09095 2.09597 2.09989 2.08946 2.09384 2.09153 2.08848 2.10318 2.08751 2.09784 2.09784 3.13715 -0.00315 -0.01513 3.10258 1.54036 -1.56097 -2.57916 0.60268 -0.52220 2.65964 -2.00374 1.12654 2.08342 -1.06949 0.06225 -3.09066 2.18941 -0.97803 -1.90662 1.20912 0.12211 -3.04533 0.03629 -3.10659 3.14019 -0.00269 3.10439 -0.05085 0.00301 3.13096 3.12849 -0.00049 -0.00200 -3.13099 -3.13109 0.01981 -0.00080 -3.13308 -3.14023 -0.00020 0.00272 -3.14043 -0.00339 3.13806 -3.13117 0.01028 0.00274 -3.13863 3.13163 -0.00974 0.00287 -3.13852 3.13515 -0.00624 -0.00300 3.14022 3.14016 0.00019 0.00333 -3.13990 -3.13812 0.00184 -0.00066 3.14025 3.14071 -0.00157 -0.00214 3.14014 3.13925 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.008827 0.002311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.850095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 28 9 29 9 5 6 9 18 7 8 10 11 12 13 19 14 20 15 21 16 22 16 23 17 24 17 25 26 27 1.4108 0.9887 1.4011 0.9968 1.2521 1.5349 1.5453 1.5256 1.1007 1.4219 1.4149 1.4159 1.4176 1.4132 1.414 1.0945 1.4136 1.0958 1.4118 1.0953 1.4119 1.0982 1.4121 1.0948 1.4134 1.0959 1.4149 1.0959 1.0954 1.0959 -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 = -0.0001|-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 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 7 9 5 5 5 6 6 9 4 4 7 4 4 10 1 1 5 5 5 13 2 2 3 6 6 14 6 6 15 7 7 16 8 8 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 28 29 6 9 18 9 18 18 7 8 8 10 11 11 5 12 12 13 19 19 3 4 4 14 20 20 15 21 21 16 22 22 16 23 23 17 24 24 17 25 25 13 26 26 15 27 27 110.7324 109.048 111.9237 112.8026 107.9181 109.4448 107.5861 106.895 117.9595 124.1388 117.8631 119.4757 121.2201 119.3013 116.7429 121.8266 121.4305 121.2605 118.7712 119.9639 121.3823 110.6556 127.9456 120.4339 119.4191 120.1431 120.238 119.8041 119.9558 119.657 120.108 120.2349 119.9549 119.8126 120.2325 120.107 119.8009 120.0921 120.3139 119.7173 119.9688 119.8336 119.659 120.5073 119.6056 120.1971 120.1973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 29 29 6 6 9 9 18 18 5 5 9 9 18 18 5 5 6 6 18 18 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 1 1 5 5 5 5 19 19 6 6 20 20 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 24 11 11 25 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 5 12 3 4 7 8 7 8 7 8 10 11 10 11 10 11 2 3 2 3 2 3 1 12 1 12 13 19 13 19 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 17 24 17 24 17 25 17 25 13 26 13 26 12 26 12 26 15 27 15 27 14 27 14 179.816 -0.0856 -0.8662 177.766 88.1888 -89.5009 -147.8604 34.45 -30.0035 152.3069 -114.9791 64.3877 119.2088 -61.4244 3.4106 -177.2226 125.4289 -56.0519 -109.2649 69.2543 6.9727 -174.5081 2.0987 -177.9992 179.9358 -0.1621 177.8623 -2.9031 0.1706 179.4052 179.259 -0.017 -0.1201 -179.3961 -179.4107 1.12 -0.0428 -179.5121 -179.9356 -0.0224 0.1673 -179.9195 -0.1854 179.804 -179.4109 0.5785 0.167 -179.8303 179.4377 -0.5596 0.1596 -179.8219 179.628 -0.3535 -0.176 179.9171 179.911 0.0041 0.1851 -179.9088 -179.8043 0.1018 -0.05 179.9141 179.9474 -0.0885 -0.1128 179.9232 179.8687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,12,6,5,7,4,9,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s2s3s4;s6;s6;s7;s8;s10;s11;s12s13;s14s15;s4;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.321524 0.000000 5.022548 2.235446 0.000000 2.756669 2.358619 2.484996 0.000000 2.362976 3.443631 3.091063 1.508054 0.000000 3.557373 3.404923 3.155183 1.516205 2.483809 0.000000 1.377895 4.330196 4.427174 2.524647 1.412460 3.410466 0.000000 3.637569 4.163480 3.033349 2.551384 1.399088 3.243163 2.406274 0.000000 4.024277 1.374425 1.208889 1.517363 2.487977 2.507041 3.679243 2.983001 0.000000 3.506248 4.328823 4.512511 2.508101 3.324204 1.403420 3.769365 4.289159 3.717696 0.000000 4.847087 4.031063 3.057541 2.549041 3.299597 1.401403 4.447342 3.522420 2.939728 2.427712 0.000000 2.429410 5.558433 5.408683 3.830083 2.464103 4.624975 1.400498 2.812370 4.847726 4.961406 5.493098 0.000000 4.148735 5.417501 4.318841 3.832515 2.432782 4.488661 2.772088 1.399282 4.325004 5.358850 4.756257 2.425849 0.000000 4.771061 5.515684 5.483389 3.798999 4.541408 2.424280 4.992763 5.305059 4.860673 1.396943 2.798740 6.053298 6.305687 0.000000 5.825417 5.285138 4.368397 3.825914 4.524130 2.422485 5.521858 4.709727 4.296303 2.797058 1.397543 6.496159 5.805222 2.420367 0.000000 3.682855 6.006782 5.349161 4.328627 2.821291 5.054032 2.403841 2.426493 5.094757 5.638938 5.607500 1.397654 1.397609 6.631265 6.606078 0.000000 5.797782 5.919583 5.427337 4.316261 5.036618 2.800560 5.753818 5.484266 5.096058 2.423550 2.424539 6.743986 6.504146 1.398830 1.398261 7.067410 0.000000 2.251748 2.315755 3.315001 1.135925 2.155265 2.165425 2.595215 3.442267 2.147155 2.601523 3.429304 3.988713 4.576782 3.982875 4.564816 4.791350 4.787423 0.000000 4.518063 4.047334 2.386354 2.767447 2.158328 3.260257 3.403660 1.095611 2.743887 4.510261 3.135066 3.907947 2.165156 5.405396 4.329311 3.417622 5.334576 3.821913 0.000000 2.839375 4.409743 5.012002 2.697415 3.403099 2.165278 3.470665 4.593918 4.034330 1.090182 3.415808 4.680875 5.560781 2.160045 3.887180 5.595759 3.411411 2.352682 5.016083 0.000000 5.298064 3.876393 2.353891 2.771533 3.370181 2.168484 4.695241 3.243862 2.661155 3.420365 1.092654 5.649511 4.492286 3.891375 2.160181 5.550423 3.412794 3.801771 2.552216 4.321828 0.000000 2.698252 6.350806 6.419215 4.692800 3.446176 5.457085 2.168353 3.897291 5.774367 5.585574 6.420678 1.084930 3.411568 6.640480 7.355990 2.162150 7.456588 4.655697 4.992875 5.138522 6.661535 0.000000 5.236897 6.139121 4.738822 4.704958 3.413470 5.260191 3.860427 2.155602 4.991407 6.212265 5.282943 3.410997 1.088343 7.053968 6.255102 2.158999 7.076810 5.541923 2.483306 6.520518 4.859961 4.310284 0.000000 5.167042 6.338772 6.508739 4.663659 5.350923 3.410436 5.580811 6.203276 5.804465 2.156261 3.887481 6.585114 7.115822 1.088745 3.407433 7.283434 2.159743 4.657548 6.401603 2.484517 4.980110 7.029501 7.903171 0.000000 6.825252 5.978266 4.775692 4.702420 5.324831 3.408127 6.406928 5.279232 4.948574 3.886130 2.155828 7.297905 6.312745 3.408084 1.089074 7.242921 2.159900 5.526557 4.726125 4.976244 2.480784 8.200199 6.598554 4.308063 0.000000 4.576914 7.049541 6.340768 5.418775 3.911437 6.106882 3.394612 3.413453 6.151502 6.640687 6.605503 2.155325 2.160152 7.568395 7.539241 1.090167 7.981973 5.857741 4.315489 6.575410 6.523224 2.488065 2.488028 8.172074 8.124383 0.000000 6.782286 6.954884 6.423173 5.404308 6.088239 3.888647 6.759843 6.474555 6.151644 3.409220 3.410178 7.687327 7.427232 2.160076 2.159807 7.980418 1.088091 5.850797 6.294763 4.309418 4.309825 8.360047 7.939959 2.488193 2.488775 8.845291 0.000000 0.988728 5.201463 5.969026 3.744544 3.219298 4.490058 1.973166 4.374196 4.981628 4.283464 5.775865 2.503024 4.638405 5.453488 6.687018 3.887676 6.554202 3.189969 5.335761 3.501549 6.250322 2.346907 5.713160 5.705083 7.694401 4.611231 7.487360 0.000000 5.266913 0.995032 2.364882 3.260658 4.252922 4.222869 5.199845 4.767322 1.986103 5.217411 4.628273 6.353497 5.991766 6.328880 5.853308 6.682830 6.602786 3.310255 4.492209 5.365101 4.296817 7.167946 6.599695 7.179932 6.421007 7.692308 7.604028 6.125232 0.000000 0.6268462 0.3747400 0.3245621 -9.92406 -9.91545 -9.91309 -9.90779 -9.90642 -9.89949 -9.89834 -9.89774 -9.89715 -9.89643 -9.89609 -9.89395 -1.03622 -0.98893 -0.94783 -0.79473 -0.77842 -0.73642 -0.67995 -0.67549 -0.67348 -0.64638 -0.58092 -0.57431 -0.54512 -0.54428 -0.51781 -0.49556 -0.46631 -0.45517 -0.44231 -0.42009 -0.41498 -0.41215 -0.39809 -0.39148 -0.38760 -0.37313 -0.37125 -0.36050 -0.34901 -0.34263 -0.33648 -0.32044 -0.31528 -0.30219 -0.30049 -0.29423 -0.29275 -0.27757 -0.23745 -0.22776 -0.22302 -0.21457 -0.19730 -0.04868 -0.04209 -0.03210 -0.02429 -0.01250 0.02528 0.04256 0.09315 0.09658 0.10386 0.11667 0.12339 0.13233 0.13834 0.14244 0.14632 0.15118 0.16102 0.16993 0.17861 0.19247 0.19695 0.20761 0.21541 0.22538 0.22984 0.24384 0.24664 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13224 0.85950 0.94260 0.89533 1.20757 1.26721 1.00283 0.43187 0.48104 0.23121 1.13232 0.85940 0.95305 0.87379 1.25772 1.00016 1.20539 0.50715 0.20603 0.41145 1.13244 0.85923 0.97084 0.83816 1.02950 1.28830 1.09919 0.36623 0.41987 0.21482 1.17416 0.81394 0.71355 0.75391 0.88394 0.85761 0.94848 0.03653 0.06020 0.22888 1.17430 0.81388 0.75083 0.37475 0.85904 0.83571 0.92492 -0.03706 0.12267 -0.15928 1.17438 0.81390 0.75687 0.37302 0.84669 0.83351 0.91596 -0.04568 0.05466 -0.20974 1.17440 0.81384 0.77374 0.33272 0.91426 0.86889 0.76971 0.05870 0.12987 0.02207 1.17436 0.81398 0.75320 0.54600 0.88568 0.81447 0.92795 0.12148 0.19066 0.09730 1.17460 0.81381 0.80708 0.25116 0.71835 0.89401 0.84528 0.17519 0.11557 0.06579 1.17436 0.81401 0.75346 0.54012 0.87813 0.83478 0.91765 0.13478 0.15697 0.21447 1.17434 0.81400 0.75080 0.55125 0.87307 0.84819 0.91543 0.10078 0.19534 0.16659 1.17428 0.81411 0.74488 0.52111 0.87949 0.84554 0.93292 0.14382 0.22222 0.13214 1.17434 0.81413 0.75088 0.51714 0.87499 0.81990 0.93887 0.07425 0.16305 0.14629 1.17438 0.81411 0.75547 0.51197 0.87003 0.83865 0.91336 0.07822 0.19169 0.08164 1.17438 0.81409 0.75524 0.51554 0.87443 0.82871 0.91865 0.11367 0.11715 0.13106 1.17439 0.81413 0.75630 0.51585 0.88838 0.81548 0.91397 0.15895 0.19536 -0.02501 1.17439 0.81414 0.75525 0.52272 0.88332 0.83909 0.89951 0.17757 0.18109 0.00037 0.49335 0.21245 0.51162 0.22499 0.51742 0.22944 0.51397 0.21865 0.51848 0.25603 0.51885 0.25050 0.51979 0.25307 0.51952 0.25193 0.51856 0.25235 0.51978 0.24927 0.48199 0.15662 0.47234 0.15339 1.5301 -1.1348 -1.7530 2.5888 -88.1626 -91.4856 -91.2019 -3.0677 -5.4697 2.6338 2.1208 -1.2023 -0.9185 -3.0677 -5.4697 2.6338 27.7918 60.4563 -20.8424 1.0666 -41.8833 -6.4702 22.9262 -26.4833 -21.8363 4.6889 -2787.1390 -1019.1225 -780.7818 -20.0029 -111.0819 -21.9288 -69.3676 -83.0434 -19.3133 -635.6584 -534.1025 -390.3359 3.4946 -7.8092 -24.2359 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 0 216.1479999999999 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,12,6,5,7,4,9,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s2s3s4;s6;s6;s7;s8;s10;s11;s12s13;s14s15;s4;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596330 0.000000 5.154257 2.314691 0.000000 2.778476 2.407949 2.498851 0.000000 2.412001 3.564765 3.125801 1.534866 0.000000 3.409219 3.394853 3.158291 1.545342 2.552468 0.000000 1.410810 4.545345 4.516366 2.534612 1.421946 3.352469 0.000000 3.700243 4.229747 3.038195 2.606768 1.414897 3.441158 2.429905 0.000000 4.165462 1.401058 1.252106 1.525558 2.549136 2.506996 3.787629 3.026595 0.000000 3.526405 4.079630 4.412397 2.558552 3.599176 1.415914 3.978383 4.697680 3.589070 0.000000 4.530570 4.241011 3.206575 2.582337 3.185167 1.417559 4.154728 3.543622 3.105387 2.445176 0.000000 2.467876 5.791472 5.509434 3.852984 2.472832 4.599882 1.413219 2.820517 4.970133 5.254834 5.166291 0.000000 4.223833 5.544715 4.371548 3.899259 2.465329 4.663896 2.813657 1.414025 4.412903 5.820436 4.684732 2.443578 0.000000 4.697720 5.305482 5.406547 3.865284 4.791241 2.455785 5.133509 5.739420 4.773263 1.413618 2.825783 6.284360 6.790286 0.000000 5.490735 5.426732 4.473387 3.878168 4.486917 2.453260 5.270507 4.839122 4.417448 2.821539 1.411832 6.210400 5.845666 2.444521 0.000000 3.746929 6.212048 5.449055 4.386178 2.853365 5.139525 2.442388 2.446914 5.221272 6.053882 5.386772 1.411902 1.412070 7.027005 6.461191 0.000000 5.565407 5.882170 5.435387 4.385015 5.156743 2.839851 5.690239 5.802051 5.113114 2.449630 2.451866 6.710199 6.805050 1.413448 1.414878 7.210044 0.000000 2.335891 2.358159 3.315824 1.100699 2.146364 2.151155 2.616981 3.428713 2.124822 2.582022 3.455075 4.014103 4.586298 3.994178 4.604211 4.818834 4.823296 0.000000 4.574514 4.008092 2.303620 2.820834 2.165816 3.541809 3.421332 1.094547 2.719941 4.923927 3.378071 3.915022 2.177964 5.895496 4.680360 3.438383 5.799387 3.786792 0.000000 3.129061 3.997455 4.853166 2.742554 3.796008 2.174834 3.925572 5.077168 3.820790 1.095823 3.436660 5.249146 6.161800 2.180577 3.917327 6.233400 3.443102 2.302216 5.422332 0.000000 4.927084 4.281728 2.687477 2.787837 3.083703 2.180008 4.252830 2.997674 2.973693 3.438490 1.095253 5.108374 4.114595 3.921017 2.176487 5.048977 3.443061 3.833348 2.584092 4.341945 0.000000 2.719496 6.624295 6.546183 4.716201 3.464154 5.389028 2.181814 3.918702 5.917440 5.831727 6.038157 1.098205 3.440943 6.802492 6.980489 2.181989 7.327449 4.696880 5.013201 5.698540 6.085808 0.000000 5.318487 6.234260 4.776281 4.780686 3.451523 5.484017 3.908466 2.176575 5.067556 6.718213 5.291295 3.437745 1.094836 7.617506 6.394194 2.179323 7.480425 5.548878 2.505033 7.140150 4.550440 4.348841 0.000000 5.188058 6.029535 6.392247 4.734816 5.673406 3.446021 5.842218 6.716648 5.670410 2.176978 3.921693 6.978884 7.729113 1.095920 3.439641 7.843853 2.179957 4.666101 6.934399 2.508576 5.016930 7.370120 8.598620 0.000000 6.427682 6.219141 4.947177 4.755156 5.214681 3.443903 6.058081 5.310971 5.133126 3.917453 2.174472 6.863362 6.209062 3.438582 1.095921 6.928291 2.179921 5.578268 5.025562 5.013240 2.502006 7.663648 6.595172 4.347049 0.000000 4.636372 7.270243 6.456698 5.481247 3.948736 6.194984 3.433909 3.443152 6.290379 7.075143 6.371600 2.173459 2.182708 7.989568 7.374213 1.095380 8.127425 5.889115 4.348336 7.248628 5.997707 2.506936 2.519401 8.780107 7.767405 0.000000 6.538963 6.915069 6.434629 5.480909 6.217072 3.935760 6.697072 6.811362 6.174090 3.443591 3.444844 7.651841 7.752031 2.181074 2.182364 8.134055 1.095909 5.896735 6.788166 4.349941 4.347924 8.216972 8.381618 2.514149 2.513542 9.002538 0.000000 0.988719 5.519982 6.115213 3.765291 3.252576 4.317540 1.988855 4.415284 5.139642 4.291781 5.390289 2.521239 4.686721 5.339927 6.256528 3.923291 6.239306 3.286576 5.373787 3.819676 5.798848 2.346917 5.767777 5.705005 7.175392 4.640249 7.146736 0.000000 5.564696 0.996751 2.381811 3.277380 4.344461 4.167108 5.418306 4.782274 1.966724 4.905583 4.807979 6.598314 6.082898 6.036414 5.953362 6.881928 6.494410 3.347873 4.368882 4.895728 4.714606 7.472031 6.645224 6.772998 6.641360 7.914268 7.487669 6.485091 0.000000 0.6176636 0.3644412 0.3154188 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= 190 190 190 191 191 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 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= 8001 NPrTT= 41434 LenC2= 7374 LenP2D= 24804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.38D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.066477783924 -765.096802706493 -0.030324922570 -765.280609563489 -0.183806856996 -764.536192840939 0.744416722550 -765.301187340001 -0.764994499062 -765.378319391622 -0.077132051622 -765.379000879294 -0.000681487671 -765.379088368572 -0.000087489278 -765.379103642051 -0.000015273479 -765.379105736020 -0.000002093970 -765.379115590961 -0.000009854940 -765.379115882171 -0.000000291211 -765.379115798603 0.000000083569 -765.379115979598 -0.000000180996 -765.379115988390 -0.000000008791 -765.379115988855 -0.000000000466 -765.379115988963 -0.000000000108 -765.379115988956 0.000000000007 -765.379115989 18 7.624465201116e+02 -4.085978548715e+03 1.408577126482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.01971077e-01 -4.46461697e-01 -6.89684030e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004527252 -0.000615761 -0.026497001 0.000567633 0.014887501 -0.027221449 -0.004209219 0.007049900 0.069023335 0.002311012 0.008269677 -0.021367987 0.008026215 -0.002289330 0.000574924 0.001393667 0.003878157 -0.003285598 -0.000963406 0.002014129 0.006744908 -0.005691171 0.003848964 0.008824709 0.003562564 -0.007837821 -0.050893889 0.002218858 -0.000680039 -0.006122394 0.001770958 0.004152747 0.008907906 -0.000939586 0.000590644 0.001471061 0.001656765 -0.000101905 0.010780685 -0.002791310 -0.006422655 -0.007096089 -0.004573305 -0.000165558 0.008320897 0.010259230 -0.006283416 0.003585123 -0.008763830 -0.006074982 0.001465591 -0.002116678 -0.002375572 0.021051724 0.000902620 -0.000133135 -0.000665968 0.002300018 0.001099714 -0.002871895 0.000065890 0.001286306 0.000522641 0.004509378 -0.003757962 -0.006155545 0.001293042 -0.000413632 0.004327839 -0.001696569 -0.002947791 -0.003674129 -0.002444606 0.000015030 0.004006618 0.003086997 -0.001919413 0.001142937 -0.004424045 -0.003028587 0.000602103 -0.000607904 0.000489789 0.000358575 -0.000175966 -0.002534998 0.004140366 0.069023335 0.011443396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.388936122884 -765.389323296608 -0.000387173724 -765.389322326622 0.000000969987 -765.389324871671 -0.000002545049 -765.389321982362 0.000002889309 -765.389321212881 0.000000769481 -765.389322326081 -0.000001113200 -765.389322333803 -0.000000007722 -765.389322363960 -0.000000030157 -765.389322365030 -0.000000001070 -765.389322365069 -0.000000000038 -765.389322365085 -0.000000000016 -765.389322365 12 7.616229973792e+02 -4.056283410678e+03 1.394226903969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85946 0.94525 0.90549 1.21734 1.22195 1.01809 0.44461 0.43672 0.27117 1.13239 0.85933 0.95752 0.88717 1.25266 1.00581 1.18048 0.50153 0.22241 0.40621 1.13253 0.85917 0.97457 0.85917 1.02895 1.28400 1.06566 0.37861 0.43376 0.22882 1.17419 0.81394 0.71550 0.74898 0.87034 0.84789 0.95793 0.05000 0.05473 0.20992 1.17435 0.81394 0.74951 0.40728 0.84893 0.83692 0.90910 -0.01446 0.08215 -0.13523 1.17442 0.81391 0.75504 0.39855 0.83825 0.80726 0.92600 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0.25614 0.51624 0.25928 0.51604 0.25940 0.51573 0.25640 0.51603 0.25672 0.48332 0.15693 0.47310 0.15099 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.452367 -0.405519 -0.245236 -0.443423 0.327505 0.479056 0.126659 -0.346731 0.161346 -0.416813 -0.352324 -0.389608 -0.265019 -0.225571 -0.231732 -0.212290 -0.244160 0.286298 0.279209 0.238188 0.248404 0.216085 0.228206 0.224481 0.224563 0.227876 0.227249 0.359759 0.375908 0.00000 5.11053716e-01 -5.65564985e-01 -6.08775739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2990 -1.4375 -1.5474 2.4795 -88.7148 -91.0849 -91.7247 -3.8424 -1.6632 1.9046 1.7933 -0.5768 -1.2165 -3.8424 -1.6632 1.9046 21.2989 55.4942 -15.7556 3.9855 -46.7397 -5.9410 17.0377 -26.8225 -22.7726 12.1639 -2872.8658 -1053.9237 -825.2770 -2.6983 -137.5964 -59.1794 -62.2397 -145.1027 -7.2441 -638.4368 -553.8337 -395.4741 4.1737 -60.7088 -9.1707 0 -765.3893224 7.536E-9 2.701E-5 1.3333103,-0.4288458,-0.9044645,-2.8567581,-1.2365333,1.4160332 C01 [X(C14H12O3)] 0.5110537 -0.565565 -0.6087757 @ -0.000027511 -0.000031199 -0.000018833 -0.000003117 -0.000042042 0.000069134 -0.000004165 -0.000007507 0.000041683 0.000018498 0.000063365 0.000097283 -0.000016051 0.000000391 -0.000069763 -0.000028978 -0.000001896 -0.000008292 0.000024907 0.000054748 0.000059632 0.000002609 -0.000019572 0.000043963 0.000003927 0.000024459 -0.000124337 0.000016346 0.000001793 0.000006948 0.000012761 -0.000001148 -0.000008856 0.000011654 -0.000032695 -0.000034175 -0.000008542 0.000009903 -0.000006052 -0.000013899 0.000012909 -0.000006473 -0.000016688 -0.000000324 -0.000000669 -0.000010781 0.000006547 -0.000002823 0.000014606 -0.000006755 0.000006626 0.000003758 -0.000009043 -0.000022104 0.000012031 0.000003036 -0.000005722 -0.000005366 -0.000006068 0.000004944 -0.000005907 -0.000008726 0.000000340 -0.000008489 0.000010284 0.000011356 0.000005937 -0.000005366 -0.000005199 -0.000001128 -0.000001872 0.000006678 0.000000311 -0.000004792 -0.000006113 -0.000001412 0.000004833 0.000003720 0.000006962 -0.000001538 -0.000001874 0.000016302 0.000012316 -0.000026370 0.000001426 -0.000024039 -0.000004653 216.1479999999999 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,12,6,5,7,4,9,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s2s3s4;s6;s6;s7;s8;s10;s11;s12s13;s14s15;s4;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231400 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,12,6,5,7,4,9,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s2s3s4;s6;s6;s7;s8;s10;s11;s12s13;s14s15;s4;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-636.inp" -scrdir="/scratch/" chk=000231400-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 000231400 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000045 0.105799 0.032145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.824276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.0441587411 194 456 194 60 60 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 0 216.1479999999999 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,12,6,5,7,4,9,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s2s3s4;s6;s6;s7;s8;s10;s11;s12s13;s14s15;s4;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596330 0.000000 5.154257 2.314691 0.000000 2.778476 2.407950 2.498852 0.000000 2.412001 3.564765 3.125801 1.534867 0.000000 3.409219 3.394853 3.158291 1.545342 2.552468 0.000000 1.410810 4.545346 4.516367 2.534613 1.421946 3.352469 0.000000 3.700243 4.229747 3.038195 2.606768 1.414897 3.441158 2.429905 0.000000 4.165462 1.401058 1.252106 1.525558 2.549136 2.506996 3.787630 3.026595 0.000000 3.526405 4.079631 4.412398 2.558552 3.599176 1.415914 3.978383 4.697680 3.589070 0.000000 4.530570 4.241011 3.206575 2.582336 3.185167 1.417559 4.154727 3.543622 3.105387 2.445176 0.000000 2.467876 5.791472 5.509434 3.852983 2.472832 4.599882 1.413218 2.820517 4.970133 5.254834 5.166291 0.000000 4.223832 5.544715 4.371548 3.899258 2.465328 4.663896 2.813657 1.414025 4.412903 5.820436 4.684731 2.443579 0.000000 4.697720 5.305482 5.406547 3.865283 4.791241 2.455785 5.133509 5.739420 4.773263 1.413618 2.825783 6.284360 6.790286 0.000000 5.490734 5.426733 4.473388 3.878168 4.486917 2.453260 5.270507 4.839122 4.417449 2.821539 1.411833 6.210400 5.845667 2.444521 0.000000 3.746929 6.212049 5.449056 4.386178 2.853365 5.139525 2.442387 2.446914 5.221273 6.053881 5.386772 1.411903 1.412070 7.027005 6.461192 0.000000 5.565407 5.882170 5.435387 4.385014 5.156743 2.839851 5.690239 5.802051 5.113114 2.449629 2.451867 6.710199 6.805050 1.413448 1.414878 7.210044 0.000000 2.335891 2.358160 3.315824 1.100699 2.146365 2.151156 2.616982 3.428714 2.124822 2.582022 3.455075 4.014103 4.586298 3.994178 4.604212 4.818834 4.823296 0.000000 4.574514 4.008092 2.303620 2.820834 2.165816 3.541809 3.421333 1.094547 2.719941 4.923927 3.378070 3.915022 2.177964 5.895496 4.680360 3.438383 5.799387 3.786792 0.000000 3.129062 3.997455 4.853166 2.742553 3.796009 2.174835 3.925572 5.077168 3.820790 1.095824 3.436660 5.249146 6.161800 2.180577 3.917328 6.233401 3.443102 2.302216 5.422332 0.000000 4.927084 4.281728 2.687477 2.787836 3.083703 2.180008 4.252830 2.997674 2.973693 3.438489 1.095253 5.108375 4.114595 3.921017 2.176487 5.048977 3.443060 3.833348 2.584092 4.341945 0.000000 2.719495 6.624295 6.546183 4.716201 3.464155 5.389029 2.181814 3.918702 5.917440 5.831727 6.038157 1.098205 3.440944 6.802491 6.980489 2.181990 7.327448 4.696880 5.013202 5.698540 6.085808 0.000000 5.318486 6.234260 4.776281 4.780686 3.451523 5.484016 3.908465 2.176575 5.067556 6.718213 5.291294 3.437745 1.094835 7.617506 6.394194 2.179322 7.480425 5.548878 2.505034 7.140149 4.550440 4.348841 0.000000 5.188058 6.029535 6.392247 4.734816 5.673407 3.446021 5.842218 6.716649 5.670410 2.176978 3.921693 6.978885 7.729113 1.095920 3.439641 7.843853 2.179956 4.666102 6.934399 2.508576 5.016930 7.370120 8.598620 0.000000 6.427682 6.219141 4.947177 4.755155 5.214681 3.443903 6.058081 5.310971 5.133126 3.917453 2.174472 6.863362 6.209061 3.438582 1.095921 6.928292 2.179922 5.578268 5.025562 5.013240 2.502006 7.663647 6.595171 4.347049 0.000000 4.636372 7.270243 6.456699 5.481247 3.948736 6.194984 3.433909 3.443153 6.290380 7.075143 6.371600 2.173459 2.182708 7.989568 7.374213 1.095380 8.127425 5.889115 4.348337 7.248628 5.997708 2.506936 2.519401 8.780108 7.767405 0.000000 6.538963 6.915069 6.434630 5.480908 6.217072 3.935760 6.697071 6.811362 6.174089 3.443591 3.444844 7.651841 7.752031 2.181074 2.182363 8.134055 1.095909 5.896735 6.788166 4.349941 4.347923 8.216971 8.381617 2.514149 2.513542 9.002538 0.000000 0.988719 5.519982 6.115213 3.765290 3.252576 4.317540 1.988855 4.415284 5.139642 4.291781 5.390288 2.521238 4.686721 5.339927 6.256528 3.923291 6.239306 3.286575 5.373787 3.819676 5.798848 2.346917 5.767776 5.705006 7.175391 4.640249 7.146736 0.000000 5.564696 0.996751 2.381811 3.277381 4.344462 4.167108 5.418306 4.782275 1.966724 4.905583 4.807979 6.598314 6.082898 6.036415 5.953363 6.881928 6.494410 3.347874 4.368882 4.895728 4.714606 7.472031 6.645224 6.772998 6.641360 7.914269 7.487669 6.485091 0.000000 C14H12O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,14,15,13,16,10,11,8,12,6,5,7,4,9,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s2s3s4;s6;s6;s7;s8;s10;s11;s12s13;s14s15;s4;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6176636 0.3644412 0.3154187 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= 8001 NPrTT= 41434 LenC2= 7374 LenP2D= 24804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.38D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.086552716367 -765.072891371289 0.013661345078 -765.258687548286 -0.185796176998 -764.695996588658 0.562690959629 -765.341145726491 -0.645149137833 -765.387602843656 -0.046457117164 -765.389280668208 -0.001677824553 -765.389329268319 -0.000048600110 -765.389339533397 -0.000010265078 -765.389342644845 -0.000003111448 -765.389310608786 0.000032036059 -765.389310707396 -0.000000098609 -765.389310762537 -0.000000055142 -765.389310886384 -0.000000123846 -765.389310907375 -0.000000020992 -765.389310907993 -0.000000000618 -765.389310908046 -0.000000000053 -765.389310908055 -0.000000000009 -765.389310908 18 7.616230586687e+02 -4.056283461560e+03 1.394226933242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 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= 8.93D-15 1.11D-09 XBig12= 3.14D+02 7.56D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.06D+02 2.66D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 5.79D-01 7.93D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 2.95D-04 1.15D-03. 68 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 4.69D-08 1.96D-05. 10 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 3.82D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.18D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.836 -4.895 132.119 10.735 -13.909 152.002 286.880 -12.951 234.534 34.008 -53.397 349.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.700S Wed Jan 3 13:02:05 2018 -18.81321 -18.79978 -18.76982 -10.04064 -9.97233 -9.92991 -9.92268 -9.91882 -9.91324 -9.91179 -9.90419 -9.90356 -9.90326 -9.90275 -9.90271 -9.90223 -9.90004 -1.01954 -0.97666 -0.93872 -0.78801 -0.77301 -0.73114 -0.67734 -0.67338 -0.67063 -0.64501 -0.57693 -0.56670 -0.54438 -0.54115 -0.51545 -0.49214 -0.46200 -0.45323 -0.44113 -0.42175 -0.41247 -0.40420 -0.40087 -0.38999 -0.38630 -0.37174 -0.36715 -0.35902 -0.34797 -0.34172 -0.33808 -0.31879 -0.31607 -0.30426 -0.30020 -0.29329 -0.29147 -0.27779 -0.23901 -0.22817 -0.22112 -0.21582 -0.19987 -0.06045 -0.04656 -0.03482 -0.02913 -0.02040 0.02627 0.03886 0.08514 0.09199 0.10084 0.10709 0.11732 0.12787 0.13383 0.13582 0.14024 0.14403 0.15324 0.16545 0.16903 0.18737 0.18979 0.19907 0.21274 0.21752 0.23025 0.23644 0.24198 0.25279 0.26465 0.26959 0.27589 0.27985 0.28859 0.29110 0.30283 0.31899 0.32551 0.33585 0.33982 0.35033 0.35216 0.35667 0.36434 0.37241 0.37801 0.38063 0.38465 0.38917 0.39597 0.40801 0.41375 0.41832 0.42700 0.42774 0.43479 0.44323 0.44930 0.46743 0.47441 0.48466 0.49229 0.49783 0.51959 0.52781 0.53858 0.55809 0.56264 0.58438 0.61307 0.61740 0.62465 0.62766 0.63214 0.65216 0.66566 0.68242 0.69106 0.70039 0.71673 0.72640 0.73297 0.75878 0.76397 0.80833 0.81460 0.83946 0.85147 0.87351 0.90154 0.91313 0.91872 0.93537 0.93963 0.95858 0.98213 0.99179 1.02151 1.03944 1.04592 1.07851 1.10220 1.13006 1.13708 1.16589 1.19505 1.20563 1.22194 1.28893 1.31631 1.35719 1.40126 1.47447 1.51212 1.63195 1.71900 1.74709 22.25726 22.37557 22.45461 22.54311 22.56205 22.56358 22.57895 22.64936 22.65985 22.68694 22.69189 22.70158 22.77304 22.79426 41.45088 41.52113 41.54077 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 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.452376 -0.405521 -0.245216 -0.443612 0.327552 0.479068 0.126646 -0.346584 0.161342 -0.416748 -0.352322 -0.389536 -0.265042 -0.225535 -0.231744 -0.212340 -0.244166 0.286371 0.279124 0.238186 0.248371 0.216055 0.228201 0.224465 0.224564 0.227878 0.227253 0.359761 0.375903 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 O O O C C C C C C C C C C C C C C -0.092614 -0.029619 -0.245216 -0.157241 0.327552 0.479068 0.126646 -0.067460 0.161342 -0.178562 -0.103950 -0.173481 -0.036841 -0.001070 -0.007180 0.015538 -0.016913 0.00000 -4.38132752e-01 -6.88099979e-01 5.34822132e-01 1.73835900e+02 -4.89483006e+00 1.32119345e+02 1.07346721e+01 -1.39092108e+01 1.52002051e+02 -11.1696 -6.0586 0.0003 0.0005 0.0005 6.2421 18.2264 36.2449 42.2311 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 16.3956 36.2406 42.1724 55.3312 109.9618 143.0879 171.9365 210.8275 237.0753 283.9144 291.9088 332.0830 346.3172 401.6934 434.6680 454.5448 491.7131 512.2598 533.1758 551.5567 594.8697 613.6362 631.5060 656.3864 698.9737 709.4805 730.6123 757.1095 761.4467 800.9801 820.6500 847.0929 850.6648 859.8431 905.1507 935.5665 949.4837 972.2199 987.9069 991.3067 993.6424 1027.3871 1042.5235 1053.3951 1069.3212 1084.2732 1155.2190 1170.2413 1171.5867 1178.7560 1188.3326 1191.9423 1235.5062 1243.7765 1260.7653 1312.2927 1340.7243 1362.6941 1386.6644 1394.0870 1438.9756 1443.5578 1479.5530 1492.2974 1594.5757 1600.8439 1607.2832 1613.3903 1654.1018 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