Gaussian 09 GINC-KIMIK2022 CBGUSER 000246579 EM64L-G09RevD.01 29-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 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,5,6,3,10,4,2,1/E:(1,2,3)/CRV:7.3,9.1/rA:24OO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s4;s1s2s5;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10878.inp" -scrdir="/scratch/" chk=000246579.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 000246579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 10 10 4 5 6 11 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4595 1.3902 1.2007 1.5595 1.5389 1.5466 1.1169 1.5412 1.5368 1.5405 1.5098 1.1094 1.1056 1.1028 1.1004 1.0941 1.0964 1.0947 1.0958 1.096 1.0956 1.0948 1.096 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 10 10 12 1 1 1 3 3 14 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 6 11 6 11 11 7 8 9 8 9 9 10 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 5 5 110.8232 114.3491 113.4099 107.4084 104.1976 108.6762 108.6207 108.6543 111.472 108.775 109.5009 108.8533 109.539 106.0511 112.51 112.2604 109.6999 110.7387 105.6423 107.7104 105.099 104.904 114.1019 113.62 110.5651 112.2783 110.9895 111.9185 106.7214 107.6868 106.9451 111.8468 111.9435 111.2908 107.1514 107.1421 107.1863 111.8723 111.1085 112.072 107.0755 107.5043 106.9249 118.8421 110.3488 130.8091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 3 3 12 12 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 10 10 4 4 4 4 4 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 3 14 15 2 5 7 8 9 7 8 9 7 8 9 10 12 13 10 12 13 10 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 6.6581 -115.3584 128.0065 178.8593 -1.0618 -179.0824 -58.3254 62.5587 -59.7886 60.9684 -178.1475 60.2372 -179.0058 -58.1217 132.8209 12.8918 -106.1208 8.4653 -111.4639 129.5235 -107.2046 132.8662 13.8536 -134.2076 -17.949 110.0494 -9.2505 107.0081 -124.9935 106.4583 -137.2831 -9.2847 64.7905 -175.8554 -56.458 -57.1748 62.1792 -178.4234 -176.9 -57.5459 61.8515 61.204 -59.0646 -178.9913 -178.5359 61.1955 -58.7312 -59.2325 -179.501 60.5722 58.2131 177.8258 -62.6185 -60.0203 59.5924 179.1481 -179.7218 -60.1091 59.4466 -4.9542 175.1372 116.7919 -63.1167 -126.9888 53.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3803 LenP2D= 13698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.03D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00230 0.00240 0.00278 0.00556 0.00873 0.02287 0.03123 0.03959 0.04121 0.04373 0.04945 0.05047 0.05089 0.05200 0.05264 0.05346 0.05370 0.05475 0.05480 0.05569 0.05664 0.06270 0.08579 0.09544 0.10814 0.11425 0.14287 0.14485 0.14802 0.15644 0.15995 0.16000 0.16002 0.16004 0.16008 0.16016 0.16064 0.16154 0.20228 0.24009 0.25745 0.26819 0.27419 0.27784 0.28440 0.28870 0.29994 0.30549 0.31875 0.32813 0.33120 0.33402 0.33625 0.34086 0.34129 0.34167 0.34183 0.34217 0.34275 0.34296 0.34334 0.34624 0.38038 0.42978 0.91346 RFO step: Lambda=-5.25899994D-07. 1 2 0.00081407 0.00000056 0.00000187 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.82312 2.67641 2.34334 2.95658 2.92686 2.93575 2.09722 2.93809 2.93337 2.93524 2.89884 2.09131 2.08014 2.08830 2.07874 2.09043 2.08937 2.09124 2.08908 2.08957 2.08922 2.09100 2.08959 2.08931 1.90966 2.04560 2.01377 1.86505 1.78176 1.87668 1.87108 1.89549 1.96940 1.89326 1.90264 1.90158 1.90052 1.82930 1.95836 1.99969 1.88212 1.91384 1.87716 1.84476 1.87533 1.86052 1.96887 1.99031 1.91582 1.95073 1.92762 1.94084 1.87508 1.88525 1.88154 1.95693 1.96204 1.91276 1.88557 1.87093 1.87143 1.94021 1.92926 1.94535 1.88206 1.88511 1.87939 2.12693 1.90170 2.25454 0.35767 -1.74878 2.48150 3.09173 -0.04396 -3.10510 -0.99359 1.11371 -1.00555 1.10597 -3.06992 1.07260 -3.09907 -0.99178 2.69694 0.65919 -1.48783 0.47896 -1.55879 2.57738 -1.48688 2.75856 0.61154 -2.74972 -0.70537 1.49561 -0.51136 1.53299 -2.54922 1.45866 -2.78017 -0.57919 1.14305 -3.05361 -0.96542 -1.00910 1.07743 -3.11757 -3.08103 -0.99451 1.09368 1.08880 -1.03969 -3.11897 -3.08694 1.06774 -1.01153 -1.01434 3.14034 1.06107 1.00604 3.09554 -1.09812 -1.05447 1.03504 3.12456 -3.12774 -1.03823 1.05129 -0.28659 2.86147 1.80290 -1.33222 -2.44120 0.70686 -0.00017 0.00040 -0.00006 -0.00001 -0.00004 0.00006 -0.00002 -0.00002 0.00001 -0.00005 -0.00010 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00015 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00011 -0.00003 -0.00005 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00014 0.00004 0.00010 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00025 0.00008 -0.00015 0.00002 0.00009 -0.00002 0.00006 -0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00002 0.00001 0.00002 -0.00020 -0.00020 0.00007 0.00003 -0.00010 0.00016 0.00007 -0.00001 -0.00010 -0.00003 0.00003 0.00009 0.00003 -0.00009 0.00000 0.00008 -0.00021 0.00001 0.00018 0.00007 -0.00002 -0.00001 -0.00008 0.00005 0.00000 -0.00002 0.00003 -0.00005 0.00004 -0.00001 0.00002 -0.00003 -0.00004 -0.00006 0.00003 0.00004 0.00006 -0.00002 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00011 0.00008 0.00006 0.00009 0.00016 0.00018 0.00024 0.00022 0.00001 -0.00003 -0.00008 -0.00025 -0.00029 -0.00034 -0.00010 -0.00014 -0.00019 0.00032 0.00062 0.00032 0.00045 0.00075 0.00044 0.00036 0.00066 0.00035 -0.00009 -0.00012 -0.00014 -0.00038 -0.00041 -0.00044 -0.00022 -0.00025 -0.00028 -0.00008 -0.00002 -0.00001 0.00003 0.00009 0.00010 -0.00008 -0.00002 -0.00001 -0.00025 -0.00024 -0.00025 -0.00031 -0.00030 -0.00031 -0.00016 -0.00015 -0.00016 -0.00031 -0.00032 -0.00030 -0.00033 -0.00033 -0.00032 -0.00044 -0.00044 -0.00043 -0.00044 -0.00046 -0.00060 -0.00062 -0.00049 -0.00051 -0.00045 0.00080 -0.00020 0.00021 -0.00007 0.00010 -0.00006 -0.00015 0.00007 -0.00018 -0.00036 0.00002 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00015 -0.00012 0.00023 -0.00004 0.00013 -0.00029 0.00008 -0.00024 0.00047 0.00011 -0.00028 -0.00017 0.00008 0.00020 -0.00056 -0.00003 0.00002 0.00017 0.00020 0.00052 0.00013 -0.00019 -0.00009 -0.00023 -0.00010 -0.00018 0.00010 -0.00003 0.00008 0.00001 0.00003 0.00015 -0.00007 0.00001 0.00006 -0.00011 -0.00005 0.00007 0.00005 -0.00006 -0.00003 -0.00003 -0.00002 -0.00049 0.00008 0.00042 -0.00154 -0.00178 -0.00163 0.00078 0.00103 -0.00097 -0.00118 -0.00070 -0.00070 -0.00090 -0.00042 -0.00048 -0.00069 -0.00021 -0.00052 -0.00039 -0.00019 -0.00085 -0.00071 -0.00051 -0.00089 -0.00075 -0.00055 0.00127 0.00169 0.00128 0.00136 0.00178 0.00138 0.00112 0.00154 0.00114 -0.00147 -0.00142 -0.00134 -0.00173 -0.00168 -0.00160 -0.00157 -0.00152 -0.00144 0.00027 0.00013 0.00023 0.00008 -0.00006 0.00004 -0.00023 -0.00037 -0.00027 -0.00054 -0.00049 -0.00051 -0.00022 -0.00017 -0.00020 0.00016 0.00021 0.00019 -0.00010 0.00018 -0.00064 -0.00036 -0.00029 -0.00001 -0.00049 0.00105 -0.00012 0.00006 -0.00005 0.00019 -0.00007 -0.00008 0.00005 -0.00019 -0.00041 0.00004 -0.00003 0.00006 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 0.00004 0.00004 0.00003 -0.00001 -0.00035 -0.00032 0.00030 -0.00001 0.00002 -0.00013 0.00015 -0.00025 0.00037 0.00008 -0.00024 -0.00007 0.00011 0.00011 -0.00056 0.00006 -0.00019 0.00018 0.00039 0.00058 0.00010 -0.00019 -0.00017 -0.00018 -0.00010 -0.00020 0.00013 -0.00009 0.00012 0.00000 0.00005 0.00012 -0.00011 -0.00005 0.00010 -0.00007 0.00001 0.00005 0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00062 0.00015 0.00046 -0.00145 -0.00161 -0.00145 0.00102 0.00125 -0.00097 -0.00121 -0.00078 -0.00095 -0.00119 -0.00076 -0.00058 -0.00083 -0.00040 -0.00020 0.00024 0.00013 -0.00040 0.00004 -0.00007 -0.00053 -0.00009 -0.00020 0.00118 0.00157 0.00114 0.00098 0.00137 0.00094 0.00090 0.00129 0.00086 -0.00155 -0.00144 -0.00136 -0.00170 -0.00159 -0.00150 -0.00164 -0.00154 -0.00145 0.00002 -0.00011 -0.00002 -0.00023 -0.00036 -0.00027 -0.00039 -0.00052 -0.00044 -0.00085 -0.00081 -0.00081 -0.00055 -0.00051 -0.00051 -0.00028 -0.00023 -0.00024 -0.00055 -0.00029 -0.00123 -0.00097 -0.00078 -0.00052 2.82263 2.67746 2.34322 2.95665 2.92681 2.93594 2.09715 2.93801 2.93342 2.93505 2.89842 2.09136 2.08011 2.08836 2.07880 2.09044 2.08938 2.09128 2.08909 2.08957 2.08926 2.09104 2.08962 2.08929 1.90931 2.04528 2.01406 1.86504 1.78179 1.87655 1.87123 1.89524 1.96977 1.89334 1.90240 1.90151 1.90062 1.82941 1.95779 1.99975 1.88193 1.91402 1.87754 1.84534 1.87543 1.86032 1.96869 1.99014 1.91572 1.95053 1.92775 1.94076 1.87520 1.88525 1.88158 1.95705 1.96193 1.91271 1.88567 1.87086 1.87144 1.94026 1.92927 1.94529 1.88206 1.88508 1.87940 2.12631 1.90185 2.25500 0.35621 -1.75040 2.48005 3.09275 -0.04271 -3.10607 -0.99480 1.11292 -1.00649 1.10478 -3.07069 1.07201 -3.09990 -0.99218 2.69674 0.65943 -1.48770 0.47856 -1.55875 2.57731 -1.48741 2.75847 0.61134 -2.74854 -0.70380 1.49675 -0.51038 1.53436 -2.54828 1.45956 -2.77888 -0.57834 1.14150 -3.05506 -0.96678 -1.01079 1.07584 -3.11907 -3.08268 -0.99604 1.09224 1.08882 -1.03981 -3.11899 -3.08717 1.06738 -1.01180 -1.01474 3.13982 1.06063 1.00519 3.09474 -1.09893 -1.05502 1.03453 3.12404 -3.12802 -1.03846 1.05105 -0.28713 2.86119 1.80167 -1.33319 -2.44198 0.70634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000048 0.003282 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.683703e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 10 10 4 5 6 11 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4939 1.4163 1.24 1.5646 1.5488 1.5535 1.1098 1.5548 1.5523 1.5533 1.534 1.1067 1.1008 1.1051 1.1 1.1062 1.1056 1.1066 1.1055 1.1058 1.1056 1.1065 1.1058 1.1056 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 10 10 12 1 1 1 3 3 14 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 6 11 6 11 11 7 8 9 8 9 9 10 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 5 5 109.4156 117.2041 115.3804 106.8594 102.0876 107.5261 107.2048 108.6035 112.8383 108.4758 109.0135 108.9525 108.8915 104.8114 112.2055 114.5739 107.8373 109.6549 107.5533 105.6967 107.4482 106.5998 112.8077 114.0365 109.7684 111.7687 110.4446 111.2022 107.434 108.0169 107.804 112.1241 112.4164 109.5934 108.0355 107.1964 107.2249 111.1657 110.5382 111.4601 107.8339 108.0088 107.6814 121.8641 108.9594 129.1754 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 10 10 6 6 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 3 3 12 12 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 10 10 4 4 4 4 4 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 3 14 15 2 5 7 8 9 7 8 9 7 8 9 10 12 13 10 12 13 10 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 20.4927 -100.198 142.1793 177.1429 -2.5189 -177.9093 -56.9283 63.8106 -57.6135 63.3675 -175.8936 61.4553 -177.5637 -56.8248 154.5232 37.769 -85.2461 27.4422 -89.3119 147.6729 -85.1922 158.0537 35.0385 -157.5472 -40.4144 85.6923 -29.2989 87.8339 -146.0594 83.5751 -159.2922 -33.1854 65.4919 -174.9591 -55.3145 -57.817 61.732 -178.6234 -176.5301 -56.9811 62.6635 62.3837 -59.5701 -178.7038 -176.8689 61.1773 -57.9564 -58.1177 179.9285 60.7949 57.6417 177.3617 -62.9175 -60.4168 59.3032 179.024 -179.2062 -59.4862 60.2346 -16.4202 163.9503 103.2988 -76.3307 -139.8707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,5,6,3,10,4,2,1/E:(1,2,3)/CRV:7.3,9.1/rA:24OO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s4;s1s2s5;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232638 0.000000 2.428061 3.618062 0.000000 3.683591 4.834466 1.559469 0.000000 2.381552 2.467964 1.538941 2.603698 0.000000 1.459537 3.468085 1.546570 2.596207 2.434692 0.000000 4.419871 6.010893 2.518860 1.541173 3.925757 3.028722 0.000000 3.883611 4.863176 2.558972 1.536827 3.082808 3.094824 2.513637 0.000000 4.842682 5.513940 2.520203 1.540481 3.072971 3.925168 2.506529 2.513662 0.000000 1.390154 1.200719 2.435730 3.699039 1.509820 2.346342 4.821223 3.880814 4.494322 0.000000 3.065385 4.193175 1.116897 2.172926 2.171775 2.177713 2.723736 3.501694 2.707515 3.080236 0.000000 3.101726 2.859966 2.215043 2.650409 1.109413 3.148426 4.153827 2.676869 2.911655 2.153979 3.005650 0.000000 3.174336 2.825142 2.209005 3.261356 1.105581 3.272521 4.529050 3.980201 3.290608 2.164263 2.329228 1.764804 0.000000 2.045734 4.043130 2.236310 2.677025 3.123384 1.102821 2.919885 2.709045 4.181214 3.004840 3.039494 3.537461 4.106444 0.000000 2.041398 4.119881 2.228569 3.294024 3.249685 1.100402 3.314489 4.029871 4.549223 3.086046 2.350588 4.111344 3.869164 1.810985 0.000000 4.143222 6.006360 2.821310 2.202471 4.257235 2.728343 1.094134 2.762152 3.481235 4.834369 3.159532 4.557891 5.007691 2.345314 2.902220 0.000000 5.413051 6.918228 3.488001 2.188114 4.769801 4.056385 1.096404 2.783840 2.735817 5.751292 3.712897 4.805728 5.354967 3.793348 4.384073 1.757707 0.000000 4.744136 6.339375 2.748082 2.198426 4.211508 3.339860 1.094680 3.483790 2.783972 5.144170 2.488439 4.634519 4.599166 3.513574 3.328173 1.767265 1.760694 0.000000 3.895943 4.353283 2.836564 2.194558 2.768089 3.484429 3.485192 1.095833 2.771672 3.549921 3.835708 2.022577 3.632413 3.250648 4.529652 3.789539 3.787836 4.353425 0.000000 3.494196 4.764582 2.821180 2.195853 3.424256 2.760918 2.788653 1.095955 3.485963 3.811504 3.834048 3.186726 4.456993 2.038444 3.680190 2.588265 3.168676 3.794130 1.763605 0.000000 4.958495 5.921257 3.519657 2.187438 4.096505 4.089485 2.758846 1.095590 2.774017 4.966806 4.339010 3.585684 4.907842 3.596716 4.943162 3.081737 2.578265 3.781432 1.763205 1.763805 0.000000 5.172896 5.874377 2.763248 2.197299 3.417364 4.211249 2.768232 3.483623 1.094761 4.848236 2.484398 3.533681 3.354396 4.660920 4.611688 3.797191 3.083393 2.596721 3.788621 4.353820 3.785380 0.000000 5.759050 6.477905 3.490313 2.188719 4.086734 4.765133 2.753838 2.768692 1.096034 5.470164 3.711092 3.765019 4.350254 4.831584 5.387003 3.757169 2.526573 3.133132 3.119358 3.785805 2.577762 1.761943 0.000000 4.877654 5.090062 2.802090 2.199539 2.759084 4.259156 3.480716 2.777174 1.094444 4.230478 3.105963 2.335965 2.837435 4.582963 5.010007 4.356694 3.752597 3.800557 2.585115 3.792608 3.131068 1.765522 1.759977 0.000000 2.5460576 0.8535029 0.7639941 -9.92561 -9.92018 -9.89186 -9.89144 -9.89103 -1.02043 -0.95045 -0.77763 -0.71328 -0.66994 -0.63431 -0.63062 -0.57792 -0.51230 -0.49201 -0.46301 -0.44988 -0.42032 -0.41225 -0.40233 -0.38572 -0.37968 -0.36401 -0.35904 -0.34358 -0.33687 -0.33277 -0.32858 -0.31075 -0.29497 -0.28959 -0.28353 -0.24544 -0.22173 -0.03226 0.04252 0.06288 0.08074 0.09030 0.09753 0.10151 0.11203 0.12116 0.13107 0.13574 0.14760 0.15213 0.15608 0.16181 0.17195 0.17392 0.18882 0.20111 0.21333 0.21595 0.24102 0.24975 0.25440 0.26664 0.27946 0.28323 0.28923 0.30711 0.31589 0.32816 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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 -18.79511 -18.75057 -10.02017 -9.95593 -9.92922 -9.92561 -9.92018 -9.89186 -9.89144 -9.89103 -1.02043 -0.95045 -0.77763 -0.71328 -0.66994 -0.63431 -0.63062 -0.57792 -0.51230 -0.49201 -0.46301 -0.44988 -0.42032 -0.41225 -0.40233 -0.38572 -0.37968 -0.36401 -0.35904 -0.34358 -0.33687 -0.33277 -0.32858 -0.31075 -0.29497 -0.28959 -0.28353 -0.24544 -0.22173 -0.03226 0.04252 0.06288 0.08074 0.09030 0.09753 0.10151 0.11203 0.12116 0.13107 0.13574 0.14760 0.15213 0.15608 0.16181 0.17195 0.17392 0.18882 0.20111 0.21333 0.21595 0.24102 0.24975 0.25440 0.26664 0.27946 0.28323 0.28923 0.30711 0.31589 0.32816 0.33556 0.34764 0.36399 0.37186 0.37491 0.38621 0.41687 0.42415 0.44490 0.45346 0.47318 0.49086 0.50555 0.51060 0.51526 0.54763 0.57945 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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 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 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 1.13240 0.85925 0.95770 0.86989 1.08657 1.08946 1.24953 0.27122 0.23800 0.44338 1.13245 0.85921 0.97687 0.82228 1.09841 1.28619 1.02640 0.21943 0.41680 0.33884 1.17433 0.81406 0.72402 0.56663 0.87764 0.83446 0.90946 0.02394 -0.00584 0.19208 1.17439 0.81405 0.72894 0.46352 0.84718 0.86121 0.85765 0.02542 0.00527 -0.03473 1.17419 0.81419 0.72335 0.66329 0.86818 0.91058 0.93047 0.10393 0.16912 0.23824 1.17439 0.81411 0.74739 0.63235 0.71570 0.93024 0.95386 0.07339 0.11741 0.20811 1.17423 0.81423 0.72506 0.69969 0.90599 0.89595 0.91925 0.19818 0.17410 0.22697 1.17422 0.81425 0.72400 0.70107 0.92748 0.92481 0.87242 0.22008 0.22477 0.13351 1.17423 0.81423 0.72574 0.69483 0.91790 0.88518 0.91765 0.21682 0.16054 0.22319 1.17458 0.81394 0.80635 0.22867 0.90828 0.80778 0.75702 0.08445 0.09766 0.14287 0.51449 0.23922 0.50554 0.24767 0.50727 0.22677 0.51734 0.26291 0.51752 0.24977 0.51728 0.25960 0.51388 0.26495 0.51555 0.26688 0.51672 0.26896 0.51645 0.26660 0.51327 0.26312 0.51554 0.26765 0.51401 0.26520 0.51758 0.25564 5.3874 0.1520 1.5056 5.5959 -78.4290 -61.0083 -60.1556 -0.0695 -4.8301 -0.1006 -11.8980 5.5226 6.3754 -0.0695 -4.8301 -0.1006 31.5357 -1.8992 19.9770 -6.7834 -3.1541 17.2317 -10.0237 -0.5426 6.7693 -1.1975 -1570.6628 -438.3217 -271.5779 21.8740 -93.5169 -12.6394 1.3182 -35.8908 3.5796 -334.8680 -283.3730 -115.8628 5.9664 -21.2973 -2.8173 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:7,8,9,5,6,3,10,4,2,1/E:(1,2,3)/CRV:7.3,9.1/rA:24OO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s4;s1s2s5;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323334 0.000000 2.429213 3.646183 0.000000 3.838279 5.043462 1.564557 0.000000 2.402247 2.508806 1.548829 2.657504 0.000000 1.493929 3.556777 1.553530 2.635321 2.412479 0.000000 4.494411 6.145752 2.533218 1.554772 3.973785 3.059284 0.000000 4.306119 5.397418 2.596657 1.552271 3.171690 3.200295 2.529704 0.000000 4.932875 5.631913 2.529965 1.553263 3.149765 3.959579 2.529552 2.526556 0.000000 1.416295 1.240041 2.442697 3.862267 1.533999 2.375796 4.915363 4.294972 4.599293 0.000000 2.841971 3.954546 1.109803 2.164871 2.160044 2.159875 2.734889 3.522130 2.691470 2.869271 0.000000 2.999450 2.934502 2.217922 2.815478 1.106674 2.928328 4.271907 2.761002 3.310391 2.148931 3.078496 0.000000 3.253063 2.776012 2.242445 3.180562 1.100762 3.364163 4.516307 3.869568 3.145104 2.168120 2.422115 1.780785 0.000000 2.107855 4.057732 2.228369 2.806947 2.921212 1.105078 3.207512 2.817972 4.284501 2.943854 3.085258 3.039038 3.986330 0.000000 2.093045 4.312111 2.239566 3.151940 3.352229 1.100023 3.047738 3.922048 4.456837 3.211538 2.403898 3.986925 4.172821 1.803756 0.000000 4.254496 6.190450 2.839417 2.217361 4.289552 2.763298 1.106206 2.776268 3.510667 4.954555 3.187566 4.547396 5.027007 2.689013 2.584001 0.000000 5.548620 7.121843 3.505225 2.200158 4.830155 4.105573 1.105648 2.788059 2.748273 5.900082 3.721659 4.979477 5.300165 4.102846 4.116804 1.782984 0.000000 4.646814 6.280388 2.746759 2.210538 4.237515 3.327887 1.106636 3.507248 2.807056 5.088454 2.484530 4.774219 4.618186 3.778037 3.064306 1.790418 1.787549 0.000000 4.404352 5.020288 2.897235 2.219060 2.893345 3.617750 3.513135 1.105496 2.779769 4.073177 3.873314 2.159203 3.495644 3.265813 4.525391 3.819161 3.795533 4.387879 0.000000 4.018268 5.389279 2.879840 2.222906 3.509281 2.902013 2.812391 1.105754 3.513375 4.287170 3.883972 3.099268 4.411404 2.181005 3.581754 2.603637 3.180442 3.828462 1.789341 0.000000 5.381563 6.483918 3.545284 2.186966 4.194892 4.190162 2.742927 1.105569 2.763318 5.387955 4.337251 3.757962 4.772758 3.770001 4.779587 3.075221 2.540764 3.773822 1.779631 1.780165 0.000000 5.109725 5.790825 2.761041 2.208645 3.473106 4.212806 2.787369 3.504451 1.106508 4.800886 2.453025 3.927510 3.262632 4.768980 4.521237 3.825256 3.097977 2.609383 3.810867 4.389034 3.779248 0.000000 5.904511 6.678580 3.504728 2.200106 4.175626 4.809756 2.768329 2.767120 1.105761 5.634971 3.702120 4.173008 4.196920 4.978947 5.246275 3.778468 2.524708 3.157055 3.108252 3.794708 2.542744 1.787877 0.000000 5.000121 5.243539 2.808997 2.211689 2.837471 4.291971 3.508817 2.787212 1.105613 4.366623 3.088789 2.818911 2.617156 4.596532 4.980335 4.386483 3.772812 3.829230 2.583096 3.815040 3.134765 1.789743 1.785418 0.000000 2.5528293 0.7980313 0.7147442 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3788 LenP2D= 13614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.16D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.807048704767 -462.805758069754 0.001290635013 -462.996030670496 -0.190272600742 -462.847519139173 0.148511531323 -463.066485568577 -0.218966429404 -463.093349928817 -0.026864360240 -463.093899363177 -0.000549434360 -463.093947070849 -0.000047707672 -463.093956033601 -0.000008962752 -463.094061195111 -0.000105161510 -463.094061347302 -0.000000152191 -463.094061379469 -0.000000032167 -463.094061454770 -0.000000075301 -463.094061476263 -0.000000021493 -463.094061476509 -0.000000000246 -463.094061476562 -0.000000000053 -463.094061476552 0.000000000010 -463.094061477 17 4.613107038896e+02 -2.224444980954e+03 7.276801372369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11957196e+00 5.97960495e-02 5.92329999e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002888011 -0.010576688 -0.000758748 -0.058980011 0.033322287 -0.017517530 0.006470080 0.001891733 0.007477923 0.000888815 -0.001039569 0.004544553 0.007866712 0.011008912 0.003752272 0.001637282 -0.012008051 0.001281368 0.002999581 -0.000166908 -0.000924387 -0.001017742 -0.000042486 -0.002128559 0.001706122 0.001107076 -0.000860701 0.032260649 -0.015508593 0.010657392 0.000758609 -0.000566780 -0.006005048 -0.003632485 -0.002708210 0.001079383 -0.002912733 -0.001477706 -0.002122653 0.004466181 -0.001548254 0.003012446 0.005819920 -0.002078306 0.000142317 -0.003226992 -0.006652689 -0.002850231 0.005655636 0.001779348 -0.002678733 -0.001048785 0.000343484 0.007913874 -0.002483523 0.005144838 -0.002972729 -0.001490547 -0.005291690 -0.002865718 0.006224291 0.000832955 -0.000752834 -0.000520709 -0.001169451 0.007922721 0.006027868 -0.000096200 -0.002976310 -0.004580210 0.005500949 -0.002370069 0.058980011 0.010206344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.101541929688 -463.102142511840 -0.000600582152 -463.102088741357 0.000053770483 -463.102149489157 -0.000060747800 -463.102151443955 -0.000001954799 -463.102240956401 -0.000089512445 -463.102241207521 -0.000000251121 -463.102241184518 0.000000023003 -463.102241212821 -0.000000028303 -463.102241214688 -0.000000001866 -463.102241214824 -0.000000000136 -463.102241214872 -0.000000000049 -463.102241214869 0.000000000003 -463.102241215 13 4.607932677072e+02 -2.205105987482e+03 7.183227296400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.801648 -18.757390 -10.026067 -9.961481 -9.934487 -9.928627 -9.922438 -9.897692 -9.897478 -9.895773 -1.001661 -0.937191 -0.773428 -0.711910 -0.666667 -0.631560 -0.628268 -0.574574 -0.509372 -0.491979 -0.459970 -0.448083 -0.416839 -0.403494 -0.400747 -0.394672 -0.377132 -0.365548 -0.356760 -0.342982 -0.336155 -0.332542 -0.322481 -0.312031 -0.296048 -0.291875 -0.286407 -0.249439 -0.221848 -0.043588 0.033511 0.058406 0.083622 0.086730 0.092951 0.098149 0.106808 0.111766 0.122213 0.126960 0.142126 0.149361 0.160674 0.161720 0.166581 0.171169 0.177165 0.191373 0.193854 0.201767 0.234954 0.240655 0.254074 0.264086 0.267946 0.275758 0.287269 0.291272 0.297142 0.324079 0.329438 0.338333 0.347426 0.363971 0.370451 0.393061 0.403161 0.408831 0.415393 0.447916 0.458468 0.475892 0.492162 0.506845 0.509995 0.536337 0.591626 0.605235 0.683132 0.749478 0.762866 0.798244 0.834517 0.860821 0.880662 0.893146 0.919527 0.947117 0.955013 0.973252 1.017458 1.024948 1.042798 1.058449 1.095941 1.105014 1.124279 1.142334 1.155208 1.200900 1.225649 1.243924 1.265879 1.284292 1.325394 1.435664 1.647613 1.718946 22.389834 22.476990 22.558446 22.602650 22.631204 22.634668 22.653094 22.674504 41.495518 41.544377 29.116009 29.116985 15.957019 15.957894 15.961341 15.957783 15.955064 15.956418 15.956477 15.956387 2.470445 2.734972 1.388895 1.510381 1.632224 1.322587 1.371867 1.476519 1.716250 1.366762 1.215234 1.324337 1.221308 0.983968 1.135024 1.175033 1.652934 1.811408 1.099900 1.238180 1.229460 1.091227 1.661029 1.528502 1.369667 1.324228 1.745922 2.317114 2.389882 2.247569 1.853927 1.166015 1.233209 1.136953 1.127071 1.140395 1.295000 1.192719 1.758676 1.145864 1.083142 0.910502 1.304025 1.210765 1.434554 1.024994 1.323224 1.345512 1.465696 1.525760 1.666702 1.658948 1.563436 1.267780 1.397775 1.492044 1.319770 2.001137 1.365064 1.435069 2.057038 1.630744 1.768817 2.024134 1.103695 2.061849 2.664381 1.803397 2.059566 1.698309 2.508993 2.196602 2.127142 2.829295 2.103740 2.130134 2.041341 1.917126 2.341798 2.298708 2.651704 2.746754 2.734700 2.823589 2.745303 2.807866 2.924687 3.110969 3.054169 3.004439 2.677887 3.016576 2.858104 2.774001 2.664495 2.685232 2.641332 2.675756 2.776828 2.627795 2.655694 2.677895 2.835401 2.826856 2.882785 3.024764 4.966420 5.286709 57.408428 57.409662 57.397459 57.400259 57.398924 57.398970 57.387306 57.375876 105.849213 105.842140 4.607932677072D+02 PT1010.400S 2018-01-29T20:00:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.197405 -0.176888 -0.110789 0.257110 -0.595551 -0.366940 -0.733645 -0.716597 -0.730314 0.178400 0.246289 0.246795 0.265958 0.219751 0.232706 0.223120 0.221170 0.217566 0.214321 0.216950 0.223609 0.216810 0.220788 0.226788 0.00000 -9.92863 -9.92244 -9.89769 -9.89748 -9.89577 -1.00166 -0.93719 -0.77343 -0.71191 -0.66667 -0.63156 -0.62827 -0.57457 -0.50937 -0.49198 -0.45997 -0.44808 -0.41684 -0.40349 -0.40075 -0.39467 -0.37713 -0.36555 -0.35676 -0.34298 -0.33615 -0.33254 -0.32248 -0.31203 -0.29605 -0.29187 -0.28641 -0.24944 -0.22185 -0.04359 0.03351 0.05841 0.08362 0.08673 0.09295 0.09815 0.10681 0.11177 0.12221 0.12696 0.14213 0.14936 0.16067 0.16172 0.16658 0.17117 0.17716 0.19137 0.19385 0.20177 0.23495 0.24066 0.25407 0.26409 0.26795 0.27576 0.28727 0.29127 0.29714 0.32408 0.32944 0.33833 0.34743 0.36397 0.37045 0.39306 0.40316 0.40883 0.41539 0.44792 0.45847 0.47589 0.49216 0.50685 0.50999 0.53634 0.59163 0.60523 0.68313 0.74948 0.76287 0.79824 0.83452 0.86082 0.88066 0.89315 0.91953 0.94712 0.95501 0.97325 1.01746 1.02495 1.04280 1.05845 1.09594 1.10501 1.12428 1.14233 1.15521 1.20090 1.22565 1.24392 1.26588 1.28429 1.32539 1.43566 1.64761 1.71895 22.38983 22.47699 22.55845 22.60265 22.63120 22.63467 22.65309 22.67450 41.49552 41.54438 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 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 -18.80165 -18.75739 -10.02607 -9.96148 -9.93449 -9.92863 -9.92244 -9.89769 -9.89748 -9.89577 -1.00166 -0.93719 -0.77343 -0.71191 -0.66667 -0.63156 -0.62827 -0.57457 -0.50937 -0.49198 -0.45997 -0.44808 -0.41684 -0.40349 -0.40075 -0.39467 -0.37713 -0.36555 -0.35676 -0.34298 -0.33615 -0.33254 -0.32248 -0.31203 -0.29605 -0.29187 -0.28641 -0.24944 -0.22185 -0.04359 0.03351 0.05841 0.08362 0.08673 0.09295 0.09815 0.10681 0.11177 0.12221 0.12696 0.14213 0.14936 0.16067 0.16172 0.16658 0.17117 0.17716 0.19137 0.19385 0.20177 0.23495 0.24066 0.25407 0.26409 0.26795 0.27576 0.28727 0.29127 0.29714 0.32408 0.32944 0.33833 0.34743 0.36397 0.37045 0.39306 0.40316 0.40883 0.41539 0.44792 0.45847 0.47589 0.49216 0.50685 0.50999 0.53634 0.59163 0.60523 0.68313 0.74948 0.76287 0.79824 0.83452 0.86082 0.88066 0.89315 0.91953 0.94712 0.95501 0.97325 1.01746 1.02495 1.04280 1.05845 1.09594 1.10501 1.12428 1.14233 1.15521 1.20090 1.22565 1.24392 1.26588 1.28429 1.32539 1.43566 1.64761 1.71895 22.38983 22.47699 22.55845 22.60265 22.63120 22.63467 22.65309 22.67450 41.49552 41.54438 0.58054 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09538 0.07678 0.02684 0.03330 0.01016 0.00161 0.00173 -0.01029 0.04019 0.01605 -0.00792 0.00798 -0.00256 0.00704 0.00414 0.00931 -0.00790 -0.00585 -0.01048 0.00520 0.00565 -0.00066 -0.02412 0.02222 0.00165 0.00336 0.02335 0.00031 -0.00967 0.00037 -0.04761 -0.01422 0.00721 -0.00349 0.01307 0.00039 -0.02487 0.01207 0.01591 -0.00230 0.00052 0.00177 -0.01571 -0.00110 0.01683 0.00649 0.01062 -0.00599 -0.01263 -0.00336 0.00527 -0.00678 0.00391 0.01402 0.00955 -0.00380 0.00142 -0.02088 -0.00455 -0.00181 -0.00092 0.00207 -0.00451 -0.00956 -0.00058 0.00239 0.00170 0.00656 -0.01068 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0.08667 0.00112 0.00903 0.01556 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 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 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 1.13247 0.85921 0.96091 0.88336 1.05537 1.08254 1.25673 0.26440 0.25579 0.45699 1.13254 0.85914 0.98072 0.84450 1.09754 1.26559 1.01137 0.22959 0.41662 0.36359 1.17435 0.81407 0.72457 0.57907 0.87189 0.83087 0.91102 0.02956 -0.00237 0.16771 1.17442 0.81406 0.72596 0.49083 0.84090 0.85711 0.85290 0.02953 -0.02616 -0.03983 1.17422 0.81418 0.72413 0.66663 0.84885 0.91285 0.93419 0.09622 0.18200 0.24463 1.17443 0.81411 0.74570 0.64832 0.67461 0.93560 0.97085 0.05727 0.12510 0.21495 1.17427 0.81426 0.72351 0.71475 0.90237 0.88736 0.91140 0.20277 0.17201 0.22523 1.17426 0.81427 0.72301 0.71153 0.91993 0.91793 0.86603 0.23346 0.22614 0.13613 1.17427 0.81425 0.72426 0.70962 0.91303 0.87812 0.90982 0.21909 0.15934 0.21894 1.17468 0.81394 0.80453 0.26153 0.91146 0.79367 0.71740 0.07106 0.10438 0.16048 0.51602 0.24015 0.50662 0.24219 0.50934 0.22147 0.51542 0.26488 0.51630 0.24278 0.51278 0.26612 0.51028 0.27208 0.51085 0.27422 0.51203 0.27692 0.51211 0.27834 0.50990 0.27006 0.51094 0.27639 0.51034 0.27433 0.51267 0.26171 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.207777 -0.201194 -0.100738 0.280296 -0.597908 -0.360931 -0.727928 -0.722694 -0.720752 0.186870 0.243827 0.251188 0.269185 0.219700 0.240916 0.221099 0.217643 0.214933 0.211051 0.209549 0.220046 0.212664 0.215330 0.225624 0.00000 2.28183362e+00 1.81756034e-02 -1.88464958e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7998 0.0462 -0.0479 5.8002 -80.8472 -61.3356 -59.7121 -0.1599 0.2020 0.0574 -13.5489 5.9627 7.5862 -0.1599 0.2020 0.0574 50.4094 -2.1886 4.3076 -3.5730 -3.7737 -2.0929 -11.1933 -0.3483 0.1598 -0.7161 -1733.1241 -440.1355 -259.4022 28.1903 4.1166 -14.7625 2.1091 18.3306 3.5282 -360.4322 -294.8475 -114.6131 1.6263 1.7160 -4.4585 0 -463.1022412 3.107E-9 1.065E-4 -10.0732759,4.4331369,5.6401389,-0.118879,0.1501524,0.0427111 C01 [X(C8H14O2)] 2.2818336 0.0181756 -0.0188465 @ 0.000094480 -0.000566475 -0.000021906 0.000019288 -0.000128901 0.000027049 0.000078168 -0.000043557 0.000033584 -0.000039118 0.000106574 -0.000010163 -0.000069819 0.000008518 0.000064640 -0.000232993 0.000118422 0.000016755 0.000020978 0.000012578 -0.000022033 0.000003780 -0.000010848 -0.000016624 -0.000015483 -0.000039341 -0.000017825 0.000118603 0.000584507 -0.000026163 0.000003446 0.000013790 -0.000020395 0.000017975 -0.000059681 -0.000031569 -0.000000737 -0.000018891 0.000015523 0.000013736 -0.000010677 -0.000012523 -0.000006704 -0.000006096 0.000022618 -0.000020056 0.000001828 -0.000006949 0.000007625 0.000009034 -0.000008376 0.000000055 0.000012826 0.000015055 -0.000001041 0.000009178 -0.000004848 -0.000001374 -0.000012820 0.000009058 0.000014641 0.000010839 -0.000003754 -0.000003871 0.000007175 0.000012748 0.000009706 0.000005077 -0.000008933 -0.000011287 -0.000003058 -0.000004969 128.08440000000002 AuxInfo=1/0/N:7,8,9,5,6,3,10,4,2,1/E:(1,2,3)/CRV:7.3,9.1/rA:24OO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s4;s1s2s5;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246579 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,9,5,6,3,10,4,2,1/E:(1,2,3)/CRV:7.3,9.1/rA:24OO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s4;s1s2s5;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11477.inp" -scrdir="/scratch/" chk=000246579-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 000246579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000568 0.000111 0.011916 0.004311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.539407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.8877409684 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,5,6,3,10,4,2,1/E:(1,2,3)/CRV:7.3,9.1/rA:24OO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s4;s1s2s5;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323334 0.000000 2.429213 3.646183 0.000000 3.838278 5.043462 1.564557 0.000000 2.402247 2.508806 1.548829 2.657504 0.000000 1.493930 3.556778 1.553530 2.635321 2.412479 0.000000 4.494411 6.145752 2.533218 1.554772 3.973786 3.059284 0.000000 4.306118 5.397417 2.596656 1.552271 3.171690 3.200294 2.529704 0.000000 4.932875 5.631913 2.529965 1.553263 3.149766 3.959579 2.529552 2.526556 0.000000 1.416295 1.240041 2.442697 3.862266 1.533998 2.375796 4.915363 4.294971 4.599293 0.000000 2.841971 3.954545 1.109803 2.164871 2.160043 2.159875 2.734890 3.522130 2.691471 2.869270 0.000000 2.999451 2.934501 2.217922 2.815478 1.106675 2.928329 4.271907 2.761002 3.310391 2.148931 3.078496 0.000000 3.253064 2.776012 2.242446 3.180562 1.100762 3.364164 4.516308 3.869568 3.145104 2.168119 2.422115 1.780785 0.000000 2.107855 4.057732 2.228369 2.806948 2.921212 1.105078 3.207512 2.817972 4.284502 2.943854 3.085258 3.039038 3.986330 0.000000 2.093046 4.312112 2.239566 3.151941 3.352229 1.100023 3.047739 3.922048 4.456838 3.211538 2.403897 3.986925 4.172822 1.803756 0.000000 4.254495 6.190449 2.839416 2.217361 4.289551 2.763297 1.106205 2.776267 3.510667 4.954554 3.187565 4.547395 5.027007 2.689012 2.584000 0.000000 5.548620 7.121843 3.505224 2.200158 4.830156 4.105573 1.105648 2.788058 2.748274 5.900082 3.721660 4.979477 5.300165 4.102847 4.116805 1.782984 0.000000 4.646814 6.280388 2.746759 2.210538 4.237515 3.327887 1.106636 3.507247 2.807056 5.088454 2.484530 4.774219 4.618186 3.778037 3.064306 1.790418 1.787549 0.000000 4.404352 5.020288 2.897235 2.219061 2.893345 3.617751 3.513135 1.105496 2.779770 4.073177 3.873314 2.159203 3.495643 3.265813 4.525392 3.819160 3.795533 4.387879 0.000000 4.018268 5.389278 2.879839 2.222906 3.509281 2.902013 2.812391 1.105754 3.513375 4.287170 3.883972 3.099268 4.411404 2.181005 3.581754 2.603636 3.180442 3.828461 1.789341 0.000000 5.381563 6.483918 3.545284 2.186966 4.194893 4.190163 2.742927 1.105570 2.763319 5.387955 4.337251 3.757962 4.772758 3.770001 4.779588 3.075220 2.540763 3.773821 1.779631 1.780166 0.000000 5.109725 5.790824 2.761041 2.208645 3.473106 4.212806 2.787370 3.504451 1.106508 4.800885 2.453026 3.927510 3.262632 4.768980 4.521237 3.825256 3.097978 2.609383 3.810868 4.389034 3.779248 0.000000 5.904511 6.678580 3.504728 2.200106 4.175627 4.809755 2.768329 2.767120 1.105761 5.634971 3.702120 4.173009 4.196920 4.978947 5.246275 3.778467 2.524708 3.157054 3.108252 3.794708 2.542743 1.787877 0.000000 5.000121 5.243538 2.808996 2.211689 2.837471 4.291971 3.508817 2.787211 1.105613 4.366622 3.088789 2.818911 2.617155 4.596532 4.980335 4.386483 3.772812 3.829230 2.583096 3.815040 3.134764 1.789743 1.785419 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,9,5,6,3,10,4,2,1/E:(1,2,3)/CRV:7.3,9.1/rA:24OO1CCCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s4;s1s2s5;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5528290 0.7980313 0.7147442 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= 3916 NPrTT= 19558 LenC2= 3788 LenP2D= 13614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.16D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.821019537969 -462.782935543522 0.038083994447 -462.976964095646 -0.194028552124 -462.907193564446 0.069770531200 -463.076285604466 -0.169092040020 -463.101698732073 -0.025413127606 -463.102095111696 -0.000396379624 -463.102164897064 -0.000069785368 -463.102169168458 -0.000004271394 -463.102234544145 -0.000065375686 -463.102234709251 -0.000000165106 -463.102234672537 0.000000036714 -463.102234806226 -0.000000133689 -463.102234818733 -0.000000012506 -463.102234819564 -0.000000000831 -463.102234819590 -0.000000000025 -463.102234819584 0.000000000006 -463.102234820 17 4.607932831778e+02 -2.205106008858e+03 7.183227498922e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35178795. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.03D+02 3.90D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 3.84D+01 1.65D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.47D-01 4.33D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 6.11D-05 6.53D-04. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 3.23D-09 7.51D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.98D-13 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.028 6.244 87.261 -0.297 -0.102 73.780 164.265 18.860 150.983 0.623 -0.660 120.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.600S 2018-01-29T20:04:22.000+01:00 -18.80165 -18.75739 -10.02607 -9.96148 -9.93449 -9.92862 -9.92244 -9.89769 -9.89748 -9.89578 -1.00166 -0.93719 -0.77343 -0.71191 -0.66667 -0.63156 -0.62827 -0.57457 -0.50937 -0.49198 -0.45997 -0.44808 -0.41684 -0.40349 -0.40075 -0.39467 -0.37713 -0.36555 -0.35676 -0.34298 -0.33615 -0.33254 -0.32248 -0.31203 -0.29605 -0.29187 -0.28641 -0.24944 -0.22185 -0.04359 0.03351 0.05841 0.08362 0.08673 0.09295 0.09815 0.10681 0.11177 0.12221 0.12696 0.14213 0.14936 0.16068 0.16172 0.16658 0.17117 0.17717 0.19137 0.19386 0.20177 0.23495 0.24065 0.25407 0.26408 0.26795 0.27576 0.28727 0.29127 0.29714 0.32408 0.32944 0.33834 0.34743 0.36398 0.37045 0.39306 0.40316 0.40883 0.41540 0.44792 0.45847 0.47589 0.49216 0.50685 0.51000 0.53634 0.59163 0.60524 0.68313 0.74947 0.76287 0.79825 0.83451 0.86083 0.88067 0.89315 0.91953 0.94712 0.95502 0.97325 1.01746 1.02495 1.04280 1.05845 1.09594 1.10501 1.12428 1.14233 1.15521 1.20090 1.22565 1.24393 1.26588 1.28429 1.32539 1.43566 1.64760 1.71894 22.38984 22.47699 22.55845 22.60265 22.63121 22.63467 22.65309 22.67451 41.49552 41.54438 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.207785 -0.201194 -0.100736 0.280234 -0.597901 -0.360908 -0.727904 -0.722690 -0.720695 0.186880 0.243837 0.251183 0.269180 0.219692 0.240914 0.221096 0.217638 0.214925 0.211046 0.209549 0.220043 0.212657 0.215327 0.225611 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 -0.207785 -0.201194 0.143101 0.280234 -0.077538 0.099698 -0.074244 -0.082052 -0.067100 0.186880 0.00000 2.28179979e+00 1.33956482e-02 -2.55956102e-02 1.05027794e+02 6.24442530e+00 8.72611100e+01 -2.97172561e-01 -1.01682994e-01 7.37797654e+01 -25.2758 -15.1802 -8.0047 -0.0010 -0.0007 -0.0005 61.2694 75.7217 159.1533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.2383 75.6081 159.1473 182.0615 204.2447 249.2576 252.9638 285.9742 299.9996 325.7847 364.7667 414.4660 484.7280 496.0298 509.7319 569.9606 647.3858 759.0927 794.3066 853.3761 892.1575 924.4498 925.2657 940.5255 950.7411 983.1140 1003.2798 1012.3395 1048.4264 1099.7054 1108.4712 1143.9094 1177.5462 1218.6272 1223.1972 1244.6382 1263.6213 1309.8152 1318.8897 1349.2332 1378.2415 1381.6072 1407.7907 1440.2032 1461.9816 1464.5725 1466.5641 1479.7788 1487.9105 1490.7451 1495.4751 1707.5057 2967.6773 2970.9201 2972.3034 2978.0848 3006.5989 3016.7770 3060.9276 3066.4462 3067.6108 3068.6145 3071.4038 3075.5209 3096.3505 3108.4208 3.1207 2.9390 4.1159 2.2786 1.2054 1.1475 1.0886 2.3078 2.6169 2.5510 2.1350 3.0110 2.5837 2.5447 3.1887 3.2595 8.4703 3.7819 4.7060 2.5462 1.5249 1.6955 1.6765 1.2186 7.3422 1.5179 2.1059 1.5173 1.8351 2.9387 4.0347 1.2746 1.3625 1.6335 2.6992 1.7760 2.2910 1.4143 1.2821 1.4801 1.1999 1.2039 1.2092 1.0869 1.0515 1.0485 1.0482 1.0752 1.0599 1.0563 1.0619 12.6163 1.0354 1.0371 1.0723 1.0458 1.0650 1.0631 1.1004 1.0994 1.0992 1.0993 1.0986 1.0980 1.0969 1.1039 0.0069 0.0099 0.0614 0.0445 0.0296 0.0420 0.0410 0.1112 0.1388 0.1595 0.1674 0.3048 0.3577 0.3689 0.4881 0.6239 2.0916 1.2840 1.7493 1.0925 0.7151 0.8537 0.8456 0.6351 3.9102 0.8643 1.2489 0.9162 1.1884 2.0939 2.9209 0.9827 1.1131 1.4293 2.3794 1.6210 2.1553 1.4296 1.3140 1.5875 1.3429 1.3540 1.4120 1.3282 1.3242 1.3251 1.3284 1.3872 1.3825 1.3831 1.3993 21.6723 5.3729 5.3931 5.5816 5.4649 5.6724 5.7004 6.0744 6.0907 6.0943 6.0988 6.1060 6.1191 6.1960 6.2845 1.3446 6.3753 1.3205 1.2076 0.1814 0.5219 0.0748 1.3981 0.3809 0.5862 0.4546 0.9921 0.0164 3.2945 1.2477 5.8956 2.4315 0.5732 26.7188 9.1905 1.3128 2.0487 2.4176 0.3339 90.2842 1.9099 16.2227 5.8712 28.2317 11.7981 119.9926 7.9409 1.6637 6.3331 3.6533 32.1946 2.5093 3.4277 0.6467 1.2340 22.2101 26.6756 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