Gaussian 09 GINC-KIMIK2070 CBGUSER 000251260 EM64L-G09RevD.01 9-Feb-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 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/E:(1,2,3)(4,5)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14932.inp" -scrdir="/scratch/" chk=000251260.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 000251260 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 16 16 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 15.9949146 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 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 (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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 3 26 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4488 1.4907 1.4017 0.9866 1.5307 1.5428 1.5054 1.4997 1.5349 1.5368 1.536 1.1 1.0968 1.0999 1.1054 1.0969 1.0994 1.0992 1.094 1.1003 1.0992 1.0961 1.0934 1.0943 1.0953 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 2 2 4 1 1 3 3 6 3 3 3 8 8 9 4 4 4 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 2 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.7586 111.031 121.506 115.8697 109.9571 128.9532 113.5742 114.4301 118.8519 122.2802 115.6963 109.5867 109.1441 107.5301 109.271 111.0592 110.2134 110.7477 112.4625 111.5343 107.0111 107.8137 107.0208 111.9593 111.3696 110.9764 107.8642 106.4444 108.0002 110.9095 111.3219 112.0098 107.9258 106.67 107.7835 111.1324 111.3289 111.5014 106.6723 107.9895 108.01 112.1223 111.0749 111.0357 107.4991 107.5491 107.3384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 2 2 5 5 1 1 1 2 2 2 4 4 4 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 4 5 6 7 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11.8586 -53.9689 149.1886 -0.4937 -159.4919 151.1255 -7.8727 -18.3034 101.3226 -139.1255 -150.4005 -30.7745 88.7774 56.6657 176.2917 -64.1564 23.6898 143.3695 -96.3876 88.0443 -152.2759 -32.0331 -111.6048 8.0749 128.3178 40.3584 161.2185 -78.4235 -25.1137 95.7464 -143.8956 175.2733 -63.8666 56.4914 54.8391 175.0256 -64.2164 -64.7091 55.4775 176.2355 173.4982 -66.3153 54.4427 57.286 -61.4726 177.8261 177.1071 58.3484 -62.3529 -60.5913 -179.3499 59.9487 61.4758 -178.2254 -58.8596 -58.4151 61.8837 -178.7504 -179.6563 -59.3575 60.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4190 LenP2D= 14918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00206 0.00290 0.00421 0.00668 0.00718 0.01305 0.02084 0.03303 0.04246 0.04533 0.05117 0.05337 0.05471 0.05501 0.05575 0.05615 0.05662 0.05708 0.05748 0.05868 0.05922 0.05979 0.12496 0.13979 0.14294 0.15271 0.15698 0.15883 0.15968 0.15996 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16031 0.16059 0.16149 0.16186 0.16369 0.16909 0.19683 0.22143 0.25937 0.26803 0.28729 0.29435 0.30040 0.30912 0.31478 0.32491 0.32776 0.33380 0.33564 0.33677 0.33734 0.33787 0.33929 0.33972 0.34034 0.34041 0.34118 0.34193 0.34316 0.34368 0.34424 0.34891 0.43667 0.49796 0.50735 RFO step: Lambda=-2.40360273D-07. 1 2 3 0.00217433 0.00000209 0.00000000 0.00000154 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 2.82193 2.94242 2.73240 1.87264 2.87689 2.92204 2.89775 2.87299 2.92644 2.94136 2.93716 2.08897 2.08427 2.08713 2.07266 2.09093 2.09000 2.08722 2.08926 2.08548 2.08218 2.08919 2.08953 2.09104 2.08953 2.08330 1.88109 1.96193 2.09391 2.01978 1.88112 2.28635 1.99414 1.98835 2.03902 2.20388 1.98814 1.98664 1.87468 1.88719 1.88494 1.91000 1.91983 1.92226 1.93244 1.94427 1.87874 1.89311 1.89123 1.96406 1.92943 1.90640 1.89925 1.88385 1.87839 1.94349 1.89510 1.96165 1.88429 1.90482 1.87151 1.93735 1.93155 1.91399 1.89357 1.89730 1.88905 1.94108 1.91447 1.93535 1.88419 1.89026 1.89717 0.28171 -0.91868 2.62754 -0.00278 -2.78053 2.61902 -0.15873 -0.84289 1.24285 -2.96911 -3.11748 -1.03174 1.03949 0.51332 2.59906 -1.61290 0.35851 2.43437 -1.74290 1.49209 -2.71523 -0.60932 -1.96874 0.10713 2.21303 0.57431 2.70191 -1.51758 -0.59208 1.53552 -2.68397 2.90429 -1.25129 0.81241 0.90018 2.97249 -1.24323 -1.17973 0.89258 2.96005 3.01372 -1.19715 0.87032 1.01688 -1.08674 3.11360 -3.11670 1.06286 -1.01997 -1.03318 -3.13681 1.06354 1.09186 -3.10825 -1.01264 -1.08090 1.00218 3.09779 3.13413 -1.06597 1.02963 0.00000 0.00008 0.00004 -0.00001 0.00000 0.00007 -0.00004 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00007 0.00012 -0.00005 -0.00002 0.00000 0.00004 -0.00010 0.00006 -0.00006 0.00006 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00006 -0.00005 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00008 -0.00013 0.00002 0.00001 -0.00007 0.00003 0.00003 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00011 0.00000 0.00008 -0.00010 0.00016 -0.00013 0.00000 0.00008 -0.00001 -0.00004 -0.00001 0.00003 0.00011 -0.00004 -0.00007 0.00003 -0.00006 -0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00011 0.00008 -0.00012 -0.00004 0.00004 0.00001 0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00060 -0.00051 -0.00034 0.00000 0.00020 -0.00014 0.00006 0.00143 0.00143 0.00140 0.00119 0.00119 0.00116 0.00136 0.00137 0.00134 -0.00001 0.00000 0.00005 0.00006 0.00008 0.00013 -0.00012 -0.00010 -0.00006 -0.00010 -0.00011 -0.00008 -0.00023 -0.00024 -0.00021 -0.00003 -0.00004 -0.00001 0.00041 0.00049 0.00048 0.00030 0.00038 0.00037 0.00040 0.00048 0.00047 0.00086 0.00090 0.00090 0.00092 0.00096 0.00096 0.00088 0.00091 0.00092 0.00060 0.00063 0.00059 0.00057 0.00060 0.00057 0.00067 0.00071 0.00067 0.00003 0.00021 0.00012 0.00000 0.00000 0.00006 -0.00011 0.00005 -0.00005 0.00013 0.00005 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00004 -0.00002 -0.00005 0.00007 -0.00005 -0.00002 0.00003 -0.00003 -0.00011 0.00001 0.00004 -0.00038 0.00030 -0.00007 -0.00013 0.00022 0.00010 -0.00047 0.00026 -0.00031 0.00017 0.00001 -0.00018 0.00028 0.00002 -0.00002 -0.00002 -0.00013 0.00008 -0.00009 0.00018 -0.00011 -0.00013 0.00027 -0.00010 0.00007 0.00001 -0.00022 0.00026 -0.00017 -0.00014 0.00011 0.00018 -0.00007 -0.00004 -0.00002 0.00004 0.00016 -0.00007 0.00003 0.00009 -0.00016 -0.00005 0.00018 -0.00009 -0.00261 -0.00261 -0.00229 0.00043 0.00074 0.00009 0.00041 0.00111 0.00082 0.00095 0.00076 0.00047 0.00060 0.00122 0.00093 0.00106 0.00092 0.00100 0.00113 0.00087 0.00094 0.00108 0.00044 0.00052 0.00065 -0.00196 -0.00226 -0.00216 -0.00198 -0.00228 -0.00218 -0.00165 -0.00195 -0.00184 -0.00159 -0.00174 -0.00145 -0.00150 -0.00165 -0.00135 -0.00159 -0.00173 -0.00144 -0.00067 -0.00065 -0.00052 -0.00104 -0.00102 -0.00089 -0.00079 -0.00077 -0.00064 -0.00044 -0.00043 -0.00058 -0.00025 -0.00024 -0.00039 -0.00022 -0.00021 -0.00036 0.00011 0.00008 0.00014 0.00002 -0.00006 0.00008 -0.00007 0.00008 -0.00004 0.00010 0.00005 0.00000 -0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00005 0.00007 -0.00005 -0.00003 0.00002 0.00000 -0.00021 0.00001 0.00012 -0.00048 0.00045 -0.00020 -0.00013 0.00030 0.00009 -0.00052 0.00026 -0.00028 0.00029 -0.00004 -0.00025 0.00031 -0.00003 -0.00004 0.00000 -0.00017 0.00009 -0.00010 0.00023 -0.00014 -0.00013 0.00028 -0.00010 0.00006 0.00003 -0.00021 0.00021 -0.00006 -0.00006 -0.00001 0.00014 -0.00003 -0.00003 -0.00002 -0.00001 0.00018 -0.00008 0.00002 0.00010 -0.00015 -0.00003 0.00018 -0.00013 -0.00322 -0.00312 -0.00264 0.00042 0.00094 -0.00004 0.00047 0.00254 0.00226 0.00235 0.00195 0.00166 0.00176 0.00259 0.00230 0.00240 0.00091 0.00100 0.00118 0.00093 0.00102 0.00120 0.00032 0.00041 0.00059 -0.00206 -0.00237 -0.00224 -0.00220 -0.00252 -0.00238 -0.00168 -0.00199 -0.00185 -0.00118 -0.00125 -0.00097 -0.00120 -0.00126 -0.00098 -0.00119 -0.00125 -0.00098 0.00019 0.00025 0.00038 -0.00012 -0.00006 0.00007 0.00009 0.00015 0.00028 0.00015 0.00020 0.00001 0.00032 0.00037 0.00018 0.00046 0.00050 0.00031 2.82204 2.94250 2.73254 1.87266 2.87683 2.92212 2.89768 2.87306 2.92640 2.94146 2.93721 2.08897 2.08425 2.08710 2.07270 2.09092 2.08995 2.08722 2.08923 2.08546 2.08213 2.08925 2.08948 2.09101 2.08955 2.08329 1.88088 1.96194 2.09403 2.01929 1.88158 2.28616 1.99401 1.98865 2.03911 2.20336 1.98840 1.98636 1.87496 1.88715 1.88468 1.91031 1.91980 1.92221 1.93244 1.94410 1.87883 1.89301 1.89147 1.96392 1.92930 1.90667 1.89915 1.88392 1.87842 1.94328 1.89531 1.96159 1.88423 1.90481 1.87165 1.93732 1.93152 1.91398 1.89355 1.89748 1.88897 1.94110 1.91457 1.93520 1.88417 1.89044 1.89704 0.27850 -0.92180 2.62491 -0.00236 -2.77959 2.61898 -0.15826 -0.84035 1.24510 -2.96676 -3.11553 -1.03007 1.04125 0.51590 2.60136 -1.61051 0.35942 2.43537 -1.74172 1.49302 -2.71421 -0.60812 -1.96842 0.10754 2.21363 0.57225 2.69954 -1.51981 -0.59428 1.53301 -2.68635 2.90262 -1.25328 0.81055 0.89900 2.97124 -1.24419 -1.18093 0.89131 2.95906 3.01253 -1.19841 0.86934 1.01707 -1.08649 3.11398 -3.11682 1.06280 -1.01991 -1.03310 -3.13666 1.06382 1.09201 -3.10805 -1.01263 -1.08058 1.00255 3.09796 3.13459 -1.06547 1.02995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000029 0.008666 0.002174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.010011e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 3 26 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4933 1.5571 1.4459 0.991 1.5224 1.5463 1.5334 1.5203 1.5486 1.5565 1.5543 1.1054 1.1029 1.1045 1.0968 1.1065 1.106 1.1045 1.1056 1.1036 1.1018 1.1056 1.1057 1.1065 1.1057 1.1024 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 1 1 2 2 4 1 1 3 3 6 3 3 3 8 8 9 4 4 4 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 2 5 4 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 107.7787 112.4103 119.972 115.7247 107.7805 130.9984 114.2558 113.9242 116.8272 126.2728 113.9123 113.8261 107.4111 108.1279 107.9988 109.4347 109.9984 110.1371 110.7209 111.3987 107.6437 108.4675 108.3597 112.5324 110.5481 109.2284 108.8188 107.9369 107.6237 111.3539 108.5812 112.3945 107.9617 109.1381 107.2296 111.0017 110.6698 109.6637 108.4933 108.7074 108.2346 111.2157 109.6911 110.8877 107.9564 108.3039 108.6997 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 26 26 26 2 2 5 5 1 1 1 2 2 2 4 4 4 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 1 4 5 6 7 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 16.1409 -52.6365 150.5472 -0.1592 -159.3125 150.0587 -9.0946 -48.2943 71.2098 -170.1177 -178.6182 -59.1141 59.5584 29.4109 148.915 -92.4125 20.541 139.4794 -99.861 85.4904 -155.5712 -34.9116 -112.8006 6.1378 126.7975 32.9055 154.8082 -86.9508 -33.9237 87.979 -153.78 166.4037 -71.6936 46.5474 51.5765 170.3111 -71.2316 -67.5938 51.1409 169.5981 172.6735 -68.5919 49.8654 58.2631 -62.2658 178.3964 -178.5736 60.8976 -58.4402 -59.1971 -179.7259 60.9362 62.5588 -178.0894 -58.0202 -61.9309 57.4209 177.4901 179.5727 -61.0755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/E:(1,2,3)(4,5)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349743 0.000000 1.448800 1.401680 0.000000 1.490732 2.486015 1.530747 0.000000 2.610645 2.412708 1.542805 2.773607 0.000000 2.506715 2.869365 2.614085 1.505418 4.045113 0.000000 2.514048 3.854386 2.654075 1.499655 3.306632 2.544218 0.000000 2.854205 3.683780 2.514722 3.276419 1.534891 4.753246 3.290064 0.000000 3.492784 2.633123 2.509385 4.003606 1.536777 5.071235 4.780450 2.504905 0.000000 3.746846 3.157262 2.483358 3.293952 1.535990 4.393237 3.508204 2.531692 2.520341 0.000000 2.560744 3.219385 3.114192 2.156268 4.634306 1.099986 3.222837 5.226385 5.505275 5.244073 0.000000 3.386820 3.886869 3.510400 2.175056 4.804605 1.096766 2.602008 5.398143 5.971506 4.916941 1.766002 0.000000 3.082446 2.510477 2.743989 2.166028 4.117870 1.099918 3.337365 5.129754 4.940657 4.303644 1.777654 1.766057 0.000000 2.677921 4.157245 2.789084 2.170419 2.950996 3.499497 1.105413 2.492121 4.438829 3.251413 4.099062 3.692066 4.224420 0.000000 3.440964 4.279526 3.219342 2.156575 3.718638 2.859377 1.096859 3.889182 5.218281 3.447849 3.752788 2.627437 3.447570 1.780148 0.000000 2.938623 4.628638 3.496166 2.153584 4.282701 2.799699 1.099354 4.077950 5.708108 4.601359 3.210079 2.624798 3.790059 1.765941 1.776777 0.000000 2.572595 3.804034 2.724533 3.455708 2.183647 4.869656 3.634418 1.099176 2.795032 3.489927 5.113962 5.601023 5.339017 2.903036 4.452648 4.214758 0.000000 3.927888 4.511945 3.479165 4.329446 2.184896 5.799652 4.234455 1.093978 2.724014 2.844792 6.308056 6.419951 6.110576 3.338643 4.704833 5.028359 1.773467 0.000000 2.964541 4.164390 2.817269 3.046227 2.198288 4.544312 2.579035 1.100325 3.481780 2.764160 5.086106 4.991689 5.077642 1.590215 3.140847 3.296657 1.764309 1.772792 0.000000 3.895502 2.312332 2.740250 4.235257 2.188100 5.031196 5.210106 3.474081 1.099153 2.783444 5.482425 5.955602 4.666698 5.070912 5.535518 6.163467 3.786828 3.759401 4.347756 0.000000 3.346044 2.832170 2.775929 4.235472 2.188244 5.269197 5.108898 2.748204 1.096082 3.484991 5.491095 6.249490 5.233371 4.755571 5.731003 5.901633 2.587980 3.036645 3.786139 1.760914 0.000000 4.445676 3.690457 3.477486 4.903001 2.188345 6.051870 5.475122 2.782060 1.093369 2.781382 6.543869 6.892128 5.926092 4.977583 5.833696 6.432838 3.199420 2.550710 3.781045 1.773672 1.771416 0.000000 3.810031 3.658339 2.754825 3.025734 2.196032 4.111186 2.835073 2.793978 3.489519 1.094254 5.054938 4.412474 4.175085 2.636442 2.548197 3.912694 3.778489 3.217771 2.575847 3.796457 4.349293 3.793335 0.000000 4.653239 4.087522 3.456625 4.328029 2.183753 5.481572 4.379274 2.806003 2.770827 1.095272 6.320612 5.978020 5.391722 3.927765 4.279105 5.450476 3.835991 2.680845 3.115377 3.132200 3.785737 2.582690 1.765721 0.000000 4.134416 2.912193 2.718358 3.556946 2.185011 4.333131 4.042912 3.491869 2.776421 1.097593 5.219076 4.872198 3.972318 4.043714 3.861618 5.129784 4.338007 3.845976 3.780561 2.587605 3.784518 3.134007 1.768159 1.766594 0.000000 2.323085 0.986606 1.979492 2.665740 3.231280 2.689657 4.149324 4.307079 3.402499 4.094895 2.706596 3.771633 2.378242 4.571321 4.684227 4.731796 4.215471 5.208799 4.738203 3.104029 3.332657 4.489163 4.497720 5.045373 3.872644 0.000000 1.9259807 1.1002662 0.9361833 -9.88899 -9.88769 -9.87569 -9.87289 -9.86686 -1.01042 -0.92653 -0.74140 -0.70422 -0.63639 -0.61697 -0.60982 -0.58961 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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 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 -18.76548 -18.76246 -9.99498 -9.95517 -9.91508 -9.88899 -9.88769 -9.87569 -9.87289 -9.86686 -1.01042 -0.92653 -0.74140 -0.70422 -0.63639 -0.61697 -0.60982 -0.58961 -0.52098 -0.48890 -0.45844 -0.42802 -0.41641 -0.38692 -0.38337 -0.37823 -0.36740 -0.35473 -0.35152 -0.33723 -0.33139 -0.32778 -0.30706 -0.30148 -0.29395 -0.28495 -0.27384 -0.27093 -0.22184 -0.20784 0.04498 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-0.01992 -0.05374 0.05379 0.00377 0.06846 0.12308 -0.02751 0.04047 0.02115 -0.01057 0.00038 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00008 0.00003 -0.00004 0.06383 0.11620 -0.04071 0.00288 0.01394 -0.02727 -0.03870 -0.13769 0.03357 0.15975 -0.08070 -0.00754 -0.03596 0.03264 -0.04279 0.03083 -0.05505 -0.01342 -0.00478 -0.04061 -0.05573 0.00065 -0.00606 0.06355 0.05431 0.05690 0.06334 0.03615 -0.01486 0.00714 0.14822 -0.09826 0.04517 0.00452 0.03260 0.02205 -0.00651 0.06265 -0.01365 0.02418 0.01150 0.01512 -0.00459 0.01770 -0.03422 0.00794 0.02433 0.02375 0.00674 0.02430 0.00481 -0.00344 -0.03323 -0.06009 -0.00910 -0.04323 -0.05483 -0.05265 -0.01505 0.02234 -0.06896 -0.01782 0.07719 0.01236 -0.00846 -0.01417 0.04265 -0.03977 -0.00558 0.01766 -0.00667 -0.06446 -0.00291 0.07301 0.00215 0.06932 0.03176 0.10582 -0.12288 0.14113 -0.21665 -0.39608 -0.27163 -0.00144 0.24963 -0.29873 -0.07161 0.17598 -0.07710 0.23120 0.74190 -0.13388 -0.59193 0.14606 -0.23181 -0.07458 0.09670 0.04208 -0.05045 0.01385 0.07105 -0.03098 -0.25878 0.30219 -0.01791 0.19083 -0.01887 -0.45071 0.12046 0.19741 -0.03054 -0.65386 0.00290 0.00224 0.00221 -0.00026 -0.00416 0.00093 -0.00058 -0.00205 -0.03066 -0.00930 0.00002 -0.00009 0.00020 -0.00035 0.00162 0.00019 0.00000 0.00000 0.00079 0.00035 0.01093 0.00374 -0.01637 -0.00262 0.00190 -0.01107 -0.01434 -0.06233 0.01254 0.09362 -0.04643 0.01568 -0.00490 0.02084 -0.01974 0.03313 -0.03225 0.00368 -0.01163 -0.01679 -0.03855 0.02384 0.00300 0.03787 0.05267 0.05516 0.05117 0.03127 0.02447 0.00418 1.01050 -0.72906 0.07326 0.29202 0.14282 0.48128 0.08838 0.35390 -0.07368 0.24781 0.08361 0.00897 -0.08543 0.33664 0.04059 0.06265 0.41517 -0.07484 0.16217 -0.10769 -0.22179 0.06623 -0.36650 -0.35465 -0.14241 -0.44601 -0.21907 -0.41100 -0.14376 0.17356 -0.41619 -0.21702 0.14472 0.21973 0.01352 0.13277 0.29584 -0.26625 -0.18431 0.49257 -0.52776 0.09055 0.09974 -0.31222 0.22205 0.14356 0.11921 0.75743 -0.26673 -0.70725 0.08775 0.49132 0.00571 -0.47769 -1.37687 0.76564 0.21618 -0.07985 0.76461 -0.07089 -1.07948 -0.19256 0.63753 0.20186 -0.05918 -0.16331 -0.25383 0.22006 0.18410 -0.03336 0.32348 0.07192 0.12956 0.02278 -0.25496 0.13625 -0.16758 -0.26912 -0.30975 -0.24232 -0.02787 0.69400 -0.01682 -0.05329 0.01557 -0.01312 -0.02592 -0.00539 0.00501 -0.06149 0.02307 0.00923 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13260 0.85902 0.96552 0.95209 1.07725 1.27801 1.00669 0.29172 0.43367 0.30020 1.13223 0.85952 0.93799 0.89980 1.23196 0.99791 1.25264 0.40694 0.23471 0.47206 1.17451 0.81378 0.76842 0.47176 0.91686 0.78511 0.77497 0.02386 0.03042 0.10567 1.17440 0.81392 0.75957 0.42997 0.89482 0.90643 0.73756 -0.03843 -0.04571 0.01874 1.17434 0.81396 0.72878 0.48588 0.83906 0.87546 0.87335 0.02175 -0.02281 -0.04749 1.17417 0.81426 0.72381 0.71204 0.89261 0.92109 0.93305 0.17334 0.23715 0.23338 1.17418 0.81421 0.72573 0.70741 0.93925 0.87315 0.92952 0.24324 0.14402 0.23099 1.17422 0.81423 0.72445 0.70689 0.92668 0.89061 0.90362 0.21128 0.18284 0.19372 1.17423 0.81424 0.72561 0.70320 0.88567 0.90356 0.93055 0.17826 0.17362 0.24523 1.17422 0.81423 0.72485 0.71036 0.92707 0.92023 0.87543 0.22967 0.22698 0.14683 0.50756 0.24823 0.51279 0.24895 0.50885 0.24242 0.51302 0.26148 0.51121 0.26476 0.51107 0.25770 0.51075 0.24487 0.51522 0.27275 0.52005 0.27969 0.50954 0.24021 0.51465 0.26797 0.51603 0.27628 0.51811 0.25251 0.51469 0.26894 0.51334 0.25208 0.47994 0.15370 0.9674 -0.6333 -0.9799 1.5157 -58.8773 -60.5268 -66.6962 1.9801 -2.1999 1.6669 3.1562 1.5066 -4.6627 1.9801 -2.1999 1.6669 15.5738 23.8193 13.9273 12.1288 3.8003 3.4812 0.7480 4.2177 9.9177 -0.1468 -1099.8310 -516.6584 -333.5276 5.3402 16.4085 13.1608 15.5534 5.6032 6.7585 -272.2961 -244.7626 -146.3084 3.4568 5.4209 -5.4170 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/E:(1,2,3)(4,5)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442738 0.000000 1.493301 1.445922 0.000000 1.557062 2.513811 1.522386 0.000000 2.632114 2.418090 1.546277 2.792364 0.000000 2.595682 2.842784 2.603101 1.533424 4.053073 0.000000 2.579878 3.935179 2.714351 1.520320 3.441998 2.559821 0.000000 3.123428 3.825212 2.593025 3.247131 1.548604 4.737380 3.206970 0.000000 3.201294 2.832328 2.500800 3.938714 1.556499 5.079105 4.765698 2.512067 0.000000 3.914822 2.850380 2.510439 3.580151 1.554278 4.550227 4.160504 2.532924 2.548175 0.000000 2.618052 3.147658 3.076764 2.177272 4.613579 1.105434 3.244814 5.326477 5.385606 5.317183 0.000000 3.446246 3.880238 3.503952 2.182817 4.830812 1.102948 2.568247 5.295586 6.004316 5.214629 1.782575 0.000000 3.195118 2.481797 2.737578 2.192502 4.098690 1.104461 3.349202 5.052119 5.073242 4.276743 1.793127 1.789895 0.000000 2.691910 4.322037 2.922716 2.189141 3.229989 3.509532 1.096804 2.543431 4.456866 4.140447 4.079223 3.643990 4.268244 0.000000 3.495730 4.314505 3.222229 2.171756 3.757043 2.920315 1.106471 3.525063 5.239373 4.067144 3.830361 2.691882 3.472714 1.791705 0.000000 3.047676 4.666916 3.557272 2.154547 4.458049 2.706031 1.105978 4.191665 5.678138 5.242231 3.156386 2.419833 3.687033 1.781383 1.785630 0.000000 2.765985 4.133881 2.807709 3.242788 2.205392 4.767668 3.114075 1.104508 2.828787 3.505448 5.174895 5.322867 5.280074 2.268764 3.722645 3.904253 0.000000 4.108153 4.582036 3.521324 4.333693 2.170629 5.802815 4.275050 1.105589 2.648809 2.823514 6.388402 6.376150 6.039474 3.542048 4.501183 5.251145 1.787571 0.000000 3.557179 4.256960 2.973282 3.205348 2.217723 4.635883 2.757237 1.103588 3.493754 2.728127 5.380934 4.982854 4.978653 2.126512 2.790699 3.766816 1.799189 1.778492 0.000000 3.544035 2.460423 2.732419 4.245993 2.205914 5.111553 5.325073 3.487243 1.101843 2.796008 5.345275 6.118721 4.911841 5.207310 5.765637 6.205874 3.839349 3.677473 4.369018 0.000000 2.905525 3.245144 2.762554 4.017080 2.204482 5.191089 4.802084 2.763886 1.105550 3.516624 5.311744 6.126157 5.371472 4.395991 5.474762 5.574950 2.628825 2.979126 3.824124 1.791389 0.000000 4.210449 3.829305 3.471399 4.861750 2.191713 6.072073 5.502359 2.728036 1.105732 2.791434 6.448182 6.944627 6.040684 5.059490 5.875930 6.466747 3.176054 2.393508 3.704081 1.793943 1.791622 0.000000 4.151560 3.275543 2.785613 3.401547 2.210193 4.272852 3.723596 2.807115 3.522234 1.106531 5.198350 4.730611 4.011963 3.839876 3.362755 4.796358 3.788489 3.251376 2.550440 3.816535 4.380818 3.810313 0.000000 4.781662 3.843552 3.478457 4.572114 2.190110 5.631520 4.979877 2.746483 2.792438 1.105730 6.390377 6.265514 5.380930 4.778509 4.845157 6.081882 3.797082 2.586752 2.981782 3.147861 3.806686 2.579206 1.789262 0.000000 4.209464 2.480899 2.741251 3.911115 2.202948 4.578875 4.783306 3.501912 2.792268 1.102433 5.276304 5.334419 4.070705 4.935668 4.708900 5.804567 4.369338 3.806063 3.774848 2.587148 3.810084 3.142357 1.790528 1.794335 0.000000 2.380293 0.990961 1.986885 2.646759 3.226399 2.610490 4.162281 4.512536 3.487111 3.828757 2.572769 3.705276 2.334000 4.639207 4.677108 4.690695 4.622143 5.334724 4.954701 3.066954 3.641543 4.550777 4.193265 4.821324 3.455983 0.000000 1.8682594 1.0629176 0.9090877 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= 131 131 131 132 132 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4182 LenP2D= 14810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.89D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.931426841125 -464.023925314294 -0.092498473169 -464.232293153669 -0.208367839375 -464.237543296071 -0.005250142402 -464.241240729290 -0.003697433219 -464.241716676839 -0.000475947548 -464.241729875580 -0.000013198742 -464.241731688573 -0.000001812993 -464.241664292935 0.000067395639 -464.241664527854 -0.000000234919 -464.241664510666 0.000000017187 -464.241664573949 -0.000000063282 -464.241664576537 -0.000000002589 -464.241664576647 -0.000000000109 -464.241664576661 -0.000000000014 -464.241664576663 -0.000000000002 -464.241664577 16 4.624632001330e+02 -2.305835933319e+03 7.677964344344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.80607670e-01 -2.49162243e-01 -3.85532519e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002057995 0.000240015 0.042416909 -0.005481510 0.024651223 -0.014931144 0.003135388 -0.002947941 -0.007143781 -0.005724476 -0.007393160 -0.012648510 0.004914089 -0.003577220 0.000462896 0.007312242 0.007638405 -0.007137093 -0.002617172 -0.013521448 0.004812749 0.000736621 -0.004440534 0.006014482 -0.001559744 0.008002301 -0.002079479 -0.002026728 0.000831458 -0.005532538 0.000775640 0.001380013 0.003392432 0.001751940 -0.004461014 -0.001322413 -0.001462548 0.003182340 -0.002255469 0.007676766 0.001738775 -0.003904002 0.001374401 -0.000893471 -0.005416352 0.005479993 0.000162497 0.001204393 0.000703983 0.001617347 0.002706042 -0.007456757 -0.001638601 -0.002123587 -0.005711543 -0.001396388 0.001293483 0.000095504 0.000338480 -0.001583538 0.000698060 0.001409224 0.006057202 -0.006354394 -0.006338791 -0.000340462 0.004843721 -0.004864958 -0.000368595 -0.006636487 -0.002689954 0.000351023 0.000706900 0.004389764 -0.002970572 0.002768118 -0.001418364 0.001045924 0.042416909 0.007270686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.252520757628 -464.252533504505 -0.000012746877 -464.252533460179 0.000000044326 -464.252533547054 -0.000000086876 -464.252533549990 -0.000000002936 -464.252533552130 -0.000000002140 -464.252533552184 -0.000000000054 -464.252533552183 0.000000000002 -464.252533552 8 4.619255056488e+02 -2.287763945468e+03 7.591374757040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.768471 -18.764008 -9.998450 -9.962572 -9.919078 -9.894756 -9.893906 -9.879521 -9.876693 -9.871179 -0.982167 -0.911050 -0.735694 -0.703226 -0.633625 -0.612759 -0.607164 -0.587694 -0.523022 -0.478935 -0.449103 -0.421378 -0.404551 -0.388759 -0.379381 -0.374702 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15.959472 15.958777 15.959867 15.955374 15.955175 15.956018 15.956425 15.956278 2.258301 2.664551 1.394603 1.541257 1.365406 1.370936 1.339533 1.826802 1.654497 1.645039 1.496015 1.164930 1.206672 1.197318 1.137380 1.071223 1.176457 1.043986 1.187179 1.080518 1.451591 1.195772 1.098686 1.705034 1.448562 1.453843 1.582574 1.788492 2.217552 2.306655 2.166308 1.568131 2.161663 1.131522 1.027687 1.394404 1.072889 1.102023 1.279667 1.537476 1.192330 1.165104 1.340213 1.098151 1.290218 1.066669 1.165924 0.992042 1.268205 1.218080 1.206918 1.330329 1.581218 1.556973 1.654983 1.654473 1.438270 1.361370 1.295185 1.284989 1.437078 1.642614 1.325311 1.401468 2.131241 1.678129 1.925509 1.852222 2.443966 2.531583 2.351391 2.308560 2.134147 2.155901 2.076160 2.016546 1.867861 1.819122 2.064340 2.240933 2.253039 2.164335 2.611839 2.609589 2.832997 3.014134 3.046833 3.023617 3.083263 2.880772 2.885652 3.076226 2.903507 2.652062 2.650395 2.626652 2.708763 2.663352 2.719679 2.625743 2.656516 2.658300 2.863578 2.712617 2.782048 2.817379 2.685801 2.697776 2.809653 3.009466 5.316119 5.132079 57.420262 57.408966 57.395821 57.398002 57.393500 57.397306 57.384060 57.382535 105.842586 105.847254 4.619255056488D+02 PT1305.800S Fri Feb 9 13:08:26 2018 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.296772 -0.425756 0.134646 0.348733 0.257707 -0.814905 -0.781693 -0.728536 -0.734170 -0.749863 0.244203 0.238263 0.248730 0.225504 0.224026 0.231229 0.244376 0.212029 0.200264 0.250242 0.217381 0.207688 0.229378 0.216364 0.234576 0.366356 0.00000 -9.89476 -9.89391 -9.87952 -9.87669 -9.87118 -0.98217 -0.91105 -0.73569 -0.70323 -0.63363 -0.61276 -0.60716 -0.58769 -0.52302 -0.47893 -0.44910 -0.42138 -0.40455 -0.38876 -0.37938 -0.37470 -0.37079 -0.35383 -0.34922 -0.33399 -0.32620 -0.32212 -0.31123 -0.30228 -0.29756 -0.28417 -0.27481 -0.26924 -0.22199 -0.21412 0.03036 0.04823 0.07160 0.08122 0.10029 0.10891 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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 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 -18.76847 -18.76401 -9.99845 -9.96257 -9.91908 -9.89476 -9.89391 -9.87952 -9.87669 -9.87118 -0.98217 -0.91105 -0.73569 -0.70323 -0.63363 -0.61276 -0.60716 -0.58769 -0.52302 -0.47893 -0.44910 -0.42138 -0.40455 -0.38876 -0.37938 -0.37470 -0.37079 -0.35383 -0.34922 -0.33399 -0.32620 -0.32212 -0.31123 -0.30228 -0.29756 -0.28417 -0.27481 -0.26924 -0.22199 -0.21412 0.03036 0.04823 0.07160 0.08122 0.10029 0.10891 0.11704 0.12093 0.12343 0.13147 0.13674 0.14662 0.15163 0.15571 0.16770 0.17436 0.18005 0.18297 0.19050 0.20563 0.21477 0.21821 0.23282 0.24194 0.24785 0.25412 0.27225 0.28674 0.29235 0.29879 0.31007 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13272 0.85893 0.97297 0.96077 1.07739 1.23141 1.00369 0.32215 0.43524 0.32575 1.13232 0.85943 0.94274 0.91691 1.22743 1.00889 1.21449 0.41744 0.26498 0.45606 1.17461 0.81376 0.76648 0.52082 0.92541 0.79264 0.72291 -0.02473 0.05623 0.07681 1.17452 0.81389 0.75748 0.48209 0.88506 0.86220 0.74885 -0.04856 -0.03504 0.03384 1.17439 0.81396 0.72790 0.50860 0.83185 0.86497 0.86812 0.03356 -0.03210 -0.03308 1.17421 0.81427 0.72279 0.72317 0.88360 0.91879 0.92491 0.17563 0.24127 0.22200 1.17421 0.81424 0.72556 0.72457 0.93751 0.86675 0.92469 0.23650 0.15201 0.23628 1.17425 0.81425 0.72264 0.72323 0.92278 0.87577 0.91005 0.22615 0.16678 0.21447 1.17426 0.81425 0.72461 0.70814 0.88185 0.90333 0.91775 0.19328 0.19294 0.22469 1.17426 0.81427 0.72405 0.70883 0.91211 0.92968 0.86095 0.21658 0.23970 0.13704 0.50514 0.24884 0.51080 0.25403 0.50664 0.24251 0.51264 0.22231 0.50693 0.27171 0.50935 0.26088 0.50960 0.25755 0.51090 0.27706 0.51484 0.26791 0.50935 0.24462 0.50989 0.26528 0.51146 0.28090 0.51121 0.28545 0.51070 0.28118 0.50917 0.24015 0.48104 0.15492 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.321009 -0.440711 0.175075 0.325675 0.241840 -0.800650 -0.792327 -0.750366 -0.735095 -0.717464 0.246018 0.235166 0.250855 0.265047 0.221357 0.229771 0.232853 0.212045 0.217252 0.246031 0.224825 0.207640 0.203335 0.208120 0.250683 0.364035 0.00000 4.55616874e-01 -4.29553482e-01 -3.47421023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1581 -1.0918 -0.8831 1.8202 -58.0707 -60.3467 -67.8697 1.3979 -2.3160 -0.1480 4.0250 1.7490 -5.7740 1.3979 -2.3160 -0.1480 17.0195 23.0672 22.7116 11.8465 2.6033 6.0032 2.3554 -0.1825 7.5099 -2.1470 -1130.7375 -501.9265 -372.8047 2.9472 -7.5973 9.0834 34.0186 -19.3411 32.0108 -277.2880 -259.8396 -152.1852 8.9669 -7.5178 -5.3577 0 -464.2525336 7.702E-9 3.86E-5 2.9925027,1.3003239,-4.2928266,1.0393145,-1.7219088,-0.1100024 C01 [X(C8H16O2)] 0.4556169 -0.4295535 -0.347421 @ -0.000058676 0.000053965 0.000029049 0.000123487 0.000007628 -0.000062778 -0.000050118 -0.000046794 0.000083365 0.000187665 -0.000006337 -0.000118383 -0.000035314 -0.000023566 -0.000047228 -0.000022281 -0.000008818 0.000023951 -0.000020204 0.000016746 0.000024310 -0.000006259 -0.000015011 0.000011604 -0.000090116 0.000030138 -0.000011183 0.000033787 0.000008976 -0.000021587 0.000002280 0.000000236 -0.000007141 -0.000006431 -0.000005897 -0.000009099 -0.000009646 0.000013786 0.000006553 -0.000010647 -0.000005898 -0.000004208 -0.000021068 -0.000008483 -0.000003929 -0.000000383 -0.000016820 -0.000010677 -0.000011394 0.000023548 0.000014519 0.000016357 0.000000413 0.000055336 0.000023439 0.000019260 -0.000014317 0.000014952 -0.000016937 0.000005583 0.000002626 -0.000005816 0.000024197 0.000010836 0.000002831 0.000003474 -0.000012048 -0.000006959 0.000008852 -0.000010554 -0.000015627 -0.000009476 -0.000015285 -0.000006121 0.000020157 -0.000035003 0.000011559 0.000009056 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/E:(1,2,3)(4,5)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251260 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/E:(1,2,3)(4,5)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31653.inp" -scrdir="/scratch/" chk=000251260-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 000251260 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 16 16 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 15.9949146 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 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 (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| 0.000251 0.000062 0.035297 0.011881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.535885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.4484316270 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/E:(1,2,3)(4,5)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442738 0.000000 1.493301 1.445922 0.000000 1.557062 2.513810 1.522385 0.000000 2.632114 2.418091 1.546278 2.792364 0.000000 2.595683 2.842784 2.603101 1.533425 4.053073 0.000000 2.579879 3.935178 2.714351 1.520320 3.441999 2.559822 0.000000 3.123428 3.825212 2.593025 3.247130 1.548605 4.737380 3.206970 0.000000 3.201293 2.832328 2.500800 3.938713 1.556499 5.079105 4.765698 2.512067 0.000000 3.914822 2.850380 2.510439 3.580152 1.554278 4.550228 4.160505 2.532924 2.548175 0.000000 2.618052 3.147657 3.076763 2.177271 4.613579 1.105434 3.244813 5.326477 5.385605 5.317183 0.000000 3.446246 3.880238 3.503952 2.182818 4.830812 1.102949 2.568246 5.295587 6.004316 5.214629 1.782575 0.000000 3.195118 2.481797 2.737578 2.192503 4.098691 1.104461 3.349202 5.052119 5.073242 4.276743 1.793127 1.789896 0.000000 2.691910 4.322037 2.922715 2.189141 3.229989 3.509532 1.096805 2.543431 4.456866 4.140448 4.079223 3.643990 4.268245 0.000000 3.495730 4.314504 3.222228 2.171757 3.757043 2.920315 1.106471 3.525062 5.239373 4.067144 3.830360 2.691882 3.472714 1.791705 0.000000 3.047677 4.666915 3.557272 2.154548 4.458049 2.706031 1.105978 4.191665 5.678138 5.242232 3.156385 2.419832 3.687033 1.781383 1.785630 0.000000 2.765985 4.133881 2.807709 3.242788 2.205392 4.767669 3.114075 1.104508 2.828787 3.505448 5.174895 5.322867 5.280074 2.268764 3.722644 3.904254 0.000000 4.108153 4.582036 3.521324 4.333692 2.170629 5.802816 4.275050 1.105589 2.648808 2.823514 6.388401 6.376151 6.039474 3.542048 4.501183 5.251146 1.787572 0.000000 3.557179 4.256960 2.973282 3.205348 2.217723 4.635883 2.757237 1.103588 3.493754 2.728127 5.380934 4.982854 4.978653 2.126511 2.790698 3.766815 1.799188 1.778493 0.000000 3.544035 2.460424 2.732420 4.245993 2.205914 5.111553 5.325073 3.487243 1.101843 2.796009 5.345275 6.118722 4.911841 5.207310 5.765637 6.205874 3.839350 3.677473 4.369019 0.000000 2.905525 3.245145 2.762554 4.017080 2.204483 5.191089 4.802084 2.763886 1.105550 3.516624 5.311743 6.126158 5.371473 4.395991 5.474762 5.574950 2.628825 2.979126 3.824125 1.791390 0.000000 4.210448 3.829305 3.471399 4.861750 2.191713 6.072073 5.502359 2.728035 1.105732 2.791434 6.448181 6.944627 6.040684 5.059490 5.875929 6.466747 3.176054 2.393507 3.704081 1.793943 1.791623 0.000000 4.151560 3.275543 2.785613 3.401547 2.210193 4.272852 3.723595 2.807114 3.522235 1.106531 5.198349 4.730611 4.011962 3.839876 3.362754 4.796357 3.788489 3.251376 2.550441 3.816536 4.380818 3.810313 0.000000 4.781662 3.843552 3.478457 4.572114 2.190110 5.631520 4.979876 2.746482 2.792438 1.105729 6.390376 6.265514 5.380930 4.778509 4.845156 6.081882 3.797082 2.586751 2.981782 3.147861 3.806686 2.579206 1.789262 0.000000 4.209463 2.480898 2.741251 3.911114 2.202947 4.578875 4.783306 3.501912 2.792268 1.102433 5.276303 5.334419 4.070704 4.935668 4.708899 5.804567 4.369337 3.806063 3.774848 2.587148 3.810084 3.142356 1.790528 1.794335 0.000000 2.380293 0.990961 1.986886 2.646759 3.226399 2.610490 4.162282 4.512536 3.487111 3.828757 2.572769 3.705277 2.334000 4.639208 4.677108 4.690695 4.622144 5.334725 4.954702 3.066954 3.641544 4.550777 4.193265 4.821324 3.455982 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,7,5,4,3,2,1/E:(1,2,3)(4,5)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8682593 1.0629175 0.9090877 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= 4278 NPrTT= 21168 LenC2= 4182 LenP2D= 14810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.89D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.951351846414 -464.031337264163 -0.079985417749 -464.232925795590 -0.201588531427 -464.241347077822 -0.008421282232 -464.251195529830 -0.009848452008 -464.252515395783 -0.001319865954 -464.252553338182 -0.000037942399 -464.252556147876 -0.000002809694 -464.252572656306 -0.000016508430 -464.252572781236 -0.000000124929 -464.252572797291 -0.000000016055 -464.252572864518 -0.000000067228 -464.252572874042 -0.000000009523 -464.252572874147 -0.000000000106 -464.252572874172 -0.000000000024 -464.252572874167 0.000000000005 -464.252572874 16 4.619253592590e+02 -2.287763709054e+03 7.591373452935e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 8.66D+01 1.89D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 3.98D+01 1.20D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 4.42D-02 3.03D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 6.64D-06 2.19D-04. 33 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.89D-10 1.28D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 4.89D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.297 2.274 90.336 1.879 0.895 81.135 152.401 7.522 142.728 1.257 0.590 145.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.700S Fri Feb 9 13:12:29 2018 -18.76848 -18.76402 -9.99846 -9.96258 -9.91908 -9.89476 -9.89390 -9.87952 -9.87669 -9.87118 -0.98217 -0.91106 -0.73569 -0.70323 -0.63362 -0.61276 -0.60716 -0.58770 -0.52302 -0.47894 -0.44911 -0.42138 -0.40455 -0.38876 -0.37938 -0.37470 -0.37079 -0.35383 -0.34922 -0.33398 -0.32620 -0.32212 -0.31123 -0.30229 -0.29756 -0.28417 -0.27481 -0.26924 -0.22199 -0.21412 0.03036 0.04823 0.07160 0.08122 0.10029 0.10890 0.11704 0.12093 0.12343 0.13147 0.13675 0.14662 0.15163 0.15571 0.16770 0.17436 0.18004 0.18298 0.19050 0.20563 0.21478 0.21820 0.23282 0.24195 0.24784 0.25412 0.27225 0.28674 0.29234 0.29880 0.31007 0.31850 0.32916 0.34305 0.36672 0.38202 0.39014 0.39575 0.41257 0.41738 0.42489 0.43441 0.47069 0.50355 0.52098 0.53080 0.54721 0.54816 0.58997 0.65952 0.68862 0.70640 0.74547 0.79634 0.86403 0.87088 0.89973 0.91793 0.93989 0.95794 0.97933 0.98816 1.01341 1.04341 1.06224 1.08748 1.09905 1.11296 1.12152 1.15377 1.16291 1.17432 1.18974 1.19817 1.21829 1.25287 1.28403 1.30157 1.31910 1.38637 1.68378 1.76949 22.39143 22.57472 22.61832 22.63048 22.65028 22.65451 22.66351 22.70053 41.54117 41.55454 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.320912 -0.440736 0.174989 0.325556 0.241849 -0.800642 -0.792192 -0.750270 -0.735024 -0.717566 0.246007 0.235182 0.250848 0.265035 0.221340 0.229757 0.232877 0.212015 0.217212 0.246017 0.224827 0.207630 0.203336 0.208144 0.250687 0.364034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.320912 -0.076703 0.174989 0.325556 0.241849 -0.068604 -0.076060 -0.088167 -0.056550 -0.055399 0.00000 4.38799789e-01 2.88587044e-01 4.86773395e-01 1.04297355e+02 2.27382642e+00 9.03356838e+01 1.87871404e+00 8.94541627e-01 8.11347011e+01 -114.1908 -5.6878 -0.0009 -0.0009 -0.0008 9.2522 19.9770 54.5834 122.2399 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 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 -114.1479 54.5174 122.2147 173.2349 178.0504 225.4400 239.5605 252.8314 277.6079 289.8693 306.0482 330.0776 341.3288 378.9744 387.4792 397.8506 455.6432 475.5488 513.9647 553.7199 595.1665 652.6701 810.5297 852.4993 894.7742 929.0003 937.6896 951.4220 956.7518 976.1020 1000.6316 1025.6566 1034.4385 1077.8814 1112.3746 1212.5793 1216.6396 1233.7954 1248.7566 1287.3019 1370.3757 1375.6770 1382.3136 1384.7761 1396.3707 1410.9123 1454.2346 1463.6764 1468.3237 1469.6960 1472.2273 1475.5224 1483.1790 1486.1386 1496.9085 1513.3734 2977.2617 2981.4924 2984.3646 2985.7734 2987.8241 3062.7392 3066.3368 3071.7605 3077.7317 3079.7972 3090.6158 3092.9567 3099.9500 3105.6802 3148.7217 3567.6514 1.0447 3.1660 2.4858 1.4706 1.0837 1.1214 1.9182 2.1603 1.7179 2.9908 2.0146 2.0798 1.5689 2.0414 2.0978 2.1470 3.6536 3.2879 3.0476 3.8017 3.9899 4.6214 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