Gaussian 09 GINC-KIMIK2125 CBGUSER 000066615 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,4,5,6,13,11,8,9,10,3,7,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7728.inp" -scrdir="/scratch/" chk=000066615.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066615 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 7 13 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 11 23 10 24 11 12 25 26 27 28 29 30 31 1.3625 1.4261 1.5376 1.5442 1.5442 1.5455 1.3726 1.3737 1.0984 1.0967 1.0968 1.0967 1.097 1.0932 1.0965 1.0965 1.0936 1.395 1.3948 1.0812 1.3949 1.085 1.395 1.4912 1.0869 1.0953 1.0946 1.0953 1.0954 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 3 3 11 7 7 10 9 9 11 8 8 10 10 10 10 26 26 27 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 11 23 23 10 24 24 11 12 12 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.0243 109.656 109.6664 113.8613 109.1899 107.1752 107.1667 119.1247 117.6464 123.2289 109.897 112.7114 112.7639 105.279 105.606 110.0744 111.0547 110.5668 113.901 107.1533 107.6004 106.2238 111.1358 110.6657 113.1729 107.6463 106.7549 107.1953 122.3507 119.2529 118.3964 118.3748 126.4106 115.2144 119.9982 123.5031 116.4986 119.9982 120.0244 119.9774 120.0035 119.2868 120.7096 110.6619 110.0992 111.66 108.9651 107.1181 108.2342 111.6599 111.6618 107.0401 112.4933 106.7868 106.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 7 7 7 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 3 3 3 3 23 23 7 7 24 24 9 9 12 12 9 9 9 11 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 7 7 13 13 13 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 3 9 29 30 31 7 8 7 8 7 8 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 1 9 1 9 11 23 11 23 10 24 10 24 10 25 10 25 11 12 11 12 8 25 8 25 26 27 28 26 27 28 179.996 -0.0064 63.4422 -63.4745 179.9772 -179.9418 -0.0028 60.1696 -119.8915 -59.8844 120.0545 -179.367 -62.2833 63.1076 -59.1877 57.8961 -176.713 56.577 173.6608 -60.9483 51.7316 170.5467 -69.9365 -68.4414 50.3737 169.8905 175.7885 -65.3964 54.1204 -174.8405 -55.2915 65.049 -53.3947 66.1543 -173.5051 63.7065 -176.7445 -56.404 -0.0524 179.9499 -179.9878 0.0145 -179.9461 -0.0563 -0.0099 179.88 179.9906 0.1062 -0.0117 -179.896 0.0023 179.8874 -179.8997 -0.0146 0.0047 179.9958 179.897 -0.112 0.0 -179.8834 -179.991 0.1256 -44.8421 75.6789 -164.0671 135.1489 -104.3301 15.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6266 LenP2D= 21315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.31D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00231 0.00289 0.00874 0.01034 0.01347 0.01634 0.01685 0.02154 0.02156 0.02157 0.02190 0.02214 0.02294 0.02376 0.03436 0.05194 0.05223 0.05425 0.05446 0.05458 0.05588 0.05629 0.05677 0.06363 0.07178 0.07262 0.09832 0.10697 0.13807 0.15262 0.15671 0.15952 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16053 0.16112 0.16180 0.17732 0.21485 0.22892 0.23598 0.24995 0.25019 0.26984 0.27773 0.28144 0.29092 0.29759 0.33512 0.33867 0.33891 0.34008 0.34043 0.34055 0.34065 0.34129 0.34146 0.34199 0.34203 0.34209 0.34223 0.34303 0.34460 0.34700 0.35172 0.35515 0.35752 0.39432 0.42182 0.42805 0.44908 0.45685 0.46502 0.48751 0.51646 0.56273 RFO step: Lambda=-4.02118467D-06. 1 2 3 0.00225849 0.00000176 0.00000000 0.00000177 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66975 2.76258 2.92934 2.93394 2.94781 2.94758 2.71196 2.67363 2.08877 2.08978 2.08984 2.08991 2.09151 2.08072 2.09161 2.08995 2.08070 2.67168 2.67342 2.06579 2.67824 2.06937 2.66533 2.87146 2.07143 2.08918 2.09262 2.08551 2.09315 2.09315 2.07936 2.06472 1.95256 1.92057 1.92068 1.87514 1.87491 1.91893 2.14054 2.12427 2.01838 1.90002 1.95529 1.95540 1.87737 1.87744 1.89515 1.92993 1.91712 1.94011 1.88652 1.89433 1.89460 1.91730 1.92988 1.94012 1.88633 1.89453 1.89444 2.03736 2.12239 2.12343 2.14831 2.07434 2.06054 2.11646 2.09731 2.06941 2.05703 2.10324 2.12284 2.10275 2.08880 2.09163 1.94789 1.94149 1.94185 1.87031 1.88327 1.87558 1.94629 1.94641 1.83392 1.90970 1.91302 1.91306 -3.13966 -0.00077 1.07099 -1.06974 -3.14102 3.14133 0.00194 1.05825 -2.08114 -1.05899 2.08480 3.13890 -1.07022 1.06469 -1.03463 1.03943 -3.10884 1.02926 3.10332 -1.04495 1.06184 -3.14067 -1.04350 -1.06786 1.01282 3.10999 -3.10306 -1.02238 1.07479 3.13911 -1.06355 1.04190 -1.01446 1.06606 -3.11167 1.02088 3.10141 -1.07633 -0.00102 -3.13991 3.13850 -0.00039 3.13940 0.00108 -0.00014 -3.13846 -3.14079 0.00048 -0.00204 3.13923 0.00309 -3.13838 3.14144 -0.00003 0.00486 -3.12335 -3.13641 0.01857 -0.00533 3.13614 3.12272 -0.01900 -0.78656 1.30139 -2.89123 2.36893 -1.82630 0.26426 0.00034 0.00018 -0.00049 0.00018 -0.00010 -0.00004 -0.00048 0.00008 0.00004 0.00008 0.00006 0.00004 0.00009 0.00013 0.00005 0.00004 0.00017 0.00014 0.00025 0.00004 0.00023 0.00008 0.00028 0.00008 0.00006 0.00007 0.00005 0.00005 0.00001 0.00001 0.00009 -0.00019 0.00008 -0.00006 -0.00014 0.00004 0.00011 -0.00002 -0.00068 0.00047 0.00021 -0.00004 0.00004 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00005 0.00003 0.00001 0.00005 -0.00006 0.00002 -0.00005 0.00004 0.00006 -0.00001 -0.00053 0.00041 0.00012 -0.00017 0.00006 0.00011 -0.00011 0.00009 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00005 0.00005 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00005 0.00011 0.00011 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00009 0.00010 0.00011 0.00000 0.00002 0.00003 -0.00013 -0.00012 -0.00011 -0.00009 -0.00007 -0.00010 -0.00001 0.00001 -0.00002 0.00008 0.00010 0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00035 -0.00024 0.00000 0.00031 -0.00009 -0.00023 0.00050 0.00029 0.00007 0.00015 0.00015 0.00006 0.00018 0.00028 0.00019 0.00008 0.00021 0.00020 0.00022 0.00018 0.00025 0.00024 0.00026 0.00025 0.00013 0.00016 0.00016 0.00017 0.00024 0.00024 0.00011 -0.00003 0.00036 -0.00092 -0.00104 0.00078 0.00091 -0.00003 -0.00042 0.00082 -0.00040 -0.00018 -0.00008 0.00003 0.00034 0.00022 -0.00030 0.00002 0.00000 -0.00054 0.00017 -0.00016 0.00054 -0.00010 0.00009 -0.00038 0.00009 0.00042 -0.00010 -0.00068 0.00043 0.00024 0.00029 -0.00065 0.00035 -0.00007 -0.00051 0.00058 0.00001 -0.00007 0.00006 -0.00007 0.00001 0.00006 -0.00002 0.00011 -0.00022 -0.00009 0.00019 0.00003 0.00007 0.00008 0.00003 -0.00068 0.00027 0.00027 0.00002 -0.00002 -0.00041 0.00036 -0.00003 0.00102 0.00129 0.00042 0.00070 0.00169 0.00197 0.00032 0.00058 0.00015 -0.00008 0.00018 -0.00025 0.00079 0.00105 0.00062 0.00024 0.00046 0.00078 -0.00014 0.00008 0.00041 -0.00165 -0.00143 -0.00111 -0.00158 -0.00148 -0.00179 -0.00120 -0.00110 -0.00141 0.00023 0.00033 0.00002 0.00025 0.00029 -0.00001 0.00003 -0.00027 -0.00022 0.00000 0.00005 -0.00001 0.00007 -0.00005 0.00003 0.00000 -0.00002 -0.00005 -0.00007 0.00005 0.00014 -0.00003 0.00006 -0.00003 0.00000 -0.00011 -0.00009 0.00057 0.00052 0.00049 0.00066 0.00061 0.00058 0.00103 0.00075 -0.00138 -0.00003 -0.00008 0.00028 -0.00102 -0.00019 0.00003 0.00007 0.00002 0.00007 0.00004 -0.00002 -0.00004 0.00005 0.00008 0.00002 0.00025 0.00001 0.00020 -0.00004 0.00027 0.00000 0.00003 0.00001 -0.00001 -0.00005 -0.00021 -0.00021 0.00012 -0.00070 -0.00037 0.00015 0.00009 0.00007 0.00013 -0.00007 -0.00062 -0.00020 0.00082 -0.00004 0.00026 0.00004 -0.00023 -0.00012 0.00006 0.00000 -0.00012 0.00020 0.00000 0.00013 -0.00021 -0.00021 -0.00002 0.00017 0.00013 -0.00004 -0.00003 -0.00048 0.00047 0.00001 -0.00075 0.00054 0.00021 -0.00024 0.00081 -0.00057 -0.00003 0.00003 0.00001 0.00019 0.00002 -0.00021 0.00015 0.00013 0.00022 -0.00006 -0.00035 -0.00012 -0.00021 -0.00025 -0.00030 0.00098 -0.00014 -0.00014 -0.00008 -0.00020 0.00059 -0.00035 0.00012 -0.00014 -0.00014 -0.00009 -0.00009 -0.00015 -0.00015 0.00103 0.00088 0.00118 0.00103 0.00088 0.00118 0.00106 0.00091 0.00121 -0.00111 -0.00119 -0.00141 -0.00079 -0.00087 -0.00109 -0.00096 -0.00103 -0.00125 0.00145 0.00147 0.00153 0.00114 0.00115 0.00122 0.00126 0.00128 0.00134 -0.00033 -0.00022 -0.00034 -0.00022 0.00020 0.00027 0.00020 0.00027 0.00024 0.00008 0.00011 -0.00004 -0.00008 -0.00005 -0.00015 -0.00012 0.00003 -0.00031 0.00018 -0.00016 -0.00004 -0.00007 0.00030 0.00027 -0.00250 -0.00239 -0.00231 -0.00285 -0.00274 -0.00266 0.00068 0.00051 -0.00137 0.00028 -0.00016 0.00006 -0.00052 0.00010 0.00010 0.00022 0.00018 0.00013 0.00023 0.00026 0.00015 0.00013 0.00028 0.00023 0.00047 0.00019 0.00045 0.00019 0.00052 0.00025 0.00016 0.00017 0.00015 0.00011 0.00002 0.00003 0.00023 -0.00074 -0.00002 -0.00076 -0.00095 0.00085 0.00104 -0.00008 -0.00104 0.00062 0.00041 -0.00022 0.00019 0.00007 0.00011 0.00010 -0.00024 0.00002 -0.00012 -0.00034 0.00017 -0.00003 0.00033 -0.00031 0.00007 -0.00021 0.00022 0.00038 -0.00012 -0.00116 0.00091 0.00025 -0.00045 -0.00011 0.00056 -0.00031 0.00030 0.00001 -0.00002 -0.00004 0.00007 0.00012 0.00003 -0.00015 0.00014 0.00024 0.00000 -0.00015 -0.00016 -0.00009 -0.00014 -0.00017 -0.00027 0.00031 0.00013 0.00013 -0.00007 -0.00022 0.00018 0.00001 0.00010 0.00087 0.00115 0.00033 0.00061 0.00154 0.00182 0.00135 0.00146 0.00133 0.00095 0.00106 0.00093 0.00185 0.00196 0.00183 -0.00088 -0.00074 -0.00063 -0.00093 -0.00079 -0.00068 -0.00261 -0.00247 -0.00236 -0.00013 -0.00001 -0.00026 -0.00006 0.00006 -0.00019 0.00149 0.00161 0.00136 -0.00008 0.00007 -0.00035 -0.00019 -0.00006 0.00005 0.00020 0.00032 0.00023 0.00015 0.00006 -0.00002 -0.00007 -0.00007 -0.00019 -0.00019 0.00008 -0.00017 0.00015 -0.00010 -0.00007 -0.00007 0.00018 0.00018 -0.00193 -0.00187 -0.00182 -0.00219 -0.00213 -0.00208 2.67043 2.76310 2.92797 2.93422 2.94765 2.94764 2.71145 2.67373 2.08887 2.09001 2.09002 2.09004 2.09173 2.08098 2.09176 2.09008 2.08098 2.67190 2.67389 2.06598 2.67869 2.06956 2.66586 2.87171 2.07159 2.08935 2.09277 2.08562 2.09317 2.09318 2.07958 2.06399 1.95255 1.91981 1.91973 1.87599 1.87595 1.91885 2.13950 2.12489 2.01879 1.89981 1.95548 1.95547 1.87747 1.87754 1.89490 1.92995 1.91700 1.93977 1.88669 1.89430 1.89493 1.91699 1.92995 1.93990 1.88655 1.89491 1.89432 2.03620 2.12330 2.12368 2.14785 2.07423 2.06110 2.11615 2.09761 2.06942 2.05701 2.10319 2.12290 2.10287 2.08883 2.09148 1.94803 1.94172 1.94185 1.87016 1.88311 1.87549 1.94615 1.94624 1.83364 1.91001 1.91315 1.91319 -3.13972 -0.00100 1.07117 -1.06974 -3.14092 -3.14098 0.00309 1.05858 -2.08054 -1.05745 2.08662 3.14025 -1.06877 1.06602 -1.03367 1.04049 -3.10791 1.03111 3.10528 -1.04313 1.06096 -3.14140 -1.04413 -1.06879 1.01203 3.10931 -3.10567 -1.02484 1.07243 3.13898 -1.06356 1.04164 -1.01453 1.06612 -3.11186 1.02237 3.10302 -1.07497 -0.00111 -3.13983 3.13815 -0.00058 3.13934 0.00113 0.00006 -3.13814 -3.14056 0.00063 -0.00198 3.13921 0.00302 -3.13845 3.14125 -0.00022 0.00494 -3.12352 -3.13626 0.01846 -0.00540 3.13606 3.12290 -0.01882 -0.78849 1.29952 -2.89306 2.36674 -1.82843 0.26217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000676 0.000128 0.008179 0.002259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.635333e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 7 13 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 11 23 10 24 11 12 25 26 27 28 29 30 31 1.4128 1.4619 1.5501 1.5526 1.5599 1.5598 1.4351 1.4148 1.1053 1.1059 1.1059 1.1059 1.1068 1.1011 1.1068 1.106 1.1011 1.4138 1.4147 1.0932 1.4173 1.0951 1.4104 1.5195 1.0962 1.1055 1.1074 1.1036 1.1076 1.1076 1.1003 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 3 3 11 7 7 10 9 9 11 8 8 10 10 10 10 26 26 27 1 1 1 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 11 23 23 10 24 24 11 12 12 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.2999 111.8737 110.0406 110.047 107.4375 107.4243 109.9465 122.6438 121.7115 115.6446 108.8632 112.03 112.0362 107.5652 107.5693 108.584 110.5769 109.8431 111.16 108.0895 108.537 108.5528 109.8533 110.5742 111.1606 108.0786 108.5488 108.5434 116.7321 121.604 121.6637 123.0889 118.8508 118.0601 121.2641 120.1672 118.5687 117.8592 120.5066 121.6296 120.4789 119.6795 119.8416 111.6059 111.239 111.2596 107.1608 107.9032 107.4626 111.5144 111.5213 105.0756 109.4177 109.6078 109.6102 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 7 7 7 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 3 3 3 3 23 23 7 7 24 24 9 9 12 12 9 9 9 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 13 13 13 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 3 9 29 30 31 7 8 7 8 7 8 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 1 9 1 9 11 23 11 23 10 24 10 24 10 25 10 25 11 12 11 12 8 25 8 25 26 27 28 26 27 -179.8892 -0.0443 61.3633 -61.2917 -179.9674 -180.0151 0.1109 60.6333 -119.2408 -60.6759 119.4501 179.8459 -61.3193 61.0022 -59.2797 59.5551 -178.1234 58.9723 177.8071 -59.8713 60.8388 -179.9471 -59.7881 -61.1836 58.0305 178.1895 -177.792 -58.5779 61.5811 179.8576 -60.9372 59.6964 -58.1245 61.0808 -178.2856 58.4922 177.6975 -61.669 -0.0585 -179.9033 179.8226 -0.0222 179.8745 0.0617 -0.0078 -179.8206 -179.954 0.0273 -0.1167 179.8645 0.1771 -179.8158 179.9913 -0.0016 0.2784 -178.9547 -179.7031 1.0637 -0.3055 179.6874 178.9185 -1.0886 -45.0663 74.5642 -165.6554 135.7299 -104.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,11,8,9,10,3,7,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856553 0.000000 2.396254 1.537640 0.000000 4.373649 1.544169 2.519156 0.000000 2.948141 1.544172 2.519319 2.517235 0.000000 3.016102 1.545520 2.583725 2.486474 2.486342 0.000000 1.362530 2.510550 1.372605 3.803416 3.040600 3.122309 0.000000 3.665832 2.492284 1.373666 2.704891 3.552490 3.611441 2.416082 0.000000 2.379089 3.789409 2.377226 4.890828 4.333605 4.424051 1.394978 2.789854 0.000000 3.654098 4.282716 2.745159 5.007174 5.023399 5.111729 2.416084 2.416042 1.394901 0.000000 4.152256 3.777160 2.377695 4.095016 4.706784 4.781646 2.789803 1.394778 2.416085 1.394979 0.000000 4.879094 5.773913 4.236369 6.446711 6.466204 6.558652 3.781958 3.781477 2.500217 1.491211 2.499692 0.000000 1.426076 4.282316 3.665985 5.793559 4.243549 4.314569 2.378219 4.792618 2.692699 4.087106 4.956163 4.979753 0.000000 4.992768 2.178373 3.476287 1.098367 2.744768 2.684136 4.656503 3.800485 5.848167 6.069550 5.192281 7.523489 6.414613 0.000000 4.834899 2.212471 2.816383 1.096742 2.776443 3.471184 4.121665 2.676460 5.058225 4.997153 3.969854 6.367347 6.216129 1.744747 0.000000 4.837020 2.213150 2.823810 1.096785 3.496549 2.762815 4.127239 2.688826 5.065888 5.007470 3.982127 6.378123 6.218348 1.748574 1.797649 0.000000 3.407729 2.191773 2.708972 2.838827 1.096654 3.460511 3.254386 3.468889 4.337993 4.863396 4.501051 6.231469 4.597374 3.201817 2.659978 3.855929 0.000000 3.886486 2.185912 3.474714 2.685285 1.097049 2.768448 4.092038 4.404443 5.412811 6.074691 5.652540 7.530341 5.146665 2.454344 2.983165 3.709533 1.765168 0.000000 2.354058 2.224294 2.894038 3.495573 1.093214 2.723788 2.907443 4.129614 4.188254 5.136669 5.112806 6.518178 3.469712 3.715948 3.834076 4.380867 1.767142 1.751794 0.000000 3.926639 2.193871 3.529398 2.677332 2.762230 1.096501 4.152069 4.467627 5.486737 6.155920 5.729055 7.617894 5.190842 2.406595 3.684901 3.021103 3.788928 2.592027 3.077797 0.000000 3.521298 2.187919 2.812912 2.776694 3.457648 1.096470 3.394163 3.569412 4.502524 5.025730 4.635866 6.403028 4.725220 3.094991 3.812769 2.603585 4.328803 3.785664 3.739949 1.770163 0.000000 2.412594 2.216930 2.923073 3.471105 2.731078 1.093597 2.959905 4.153023 4.245707 5.186600 5.148872 6.572022 3.531710 3.681150 4.363395 3.808416 3.739241 3.114712 2.511413 1.757736 1.762719 0.000000 4.587617 2.772903 2.195236 2.339861 3.875220 3.911899 3.425357 1.081191 3.868327 3.361106 2.097435 4.596923 5.798868 3.399150 2.127170 2.140756 3.752701 4.528583 4.659821 4.580794 3.809484 4.668480 0.000000 2.674817 4.695886 3.386142 5.903802 5.080640 5.172097 2.189529 3.873377 1.084984 2.115057 3.374403 2.644596 2.377120 6.817976 6.095685 6.102016 5.100629 6.156101 4.735579 6.229216 5.269190 4.797918 4.950288 0.000000 5.239145 4.638450 3.362110 4.666976 5.597368 5.666490 3.876661 2.147093 3.405811 2.162405 1.086919 2.718722 6.014806 5.753594 4.404389 4.416918 5.308764 6.480447 6.098981 6.557519 5.432385 6.130285 2.387265 4.269325 0.000000 4.980889 6.247550 4.735109 7.054426 6.712002 7.067562 4.064328 4.474945 2.718016 2.139146 3.300802 1.095272 4.844214 8.103635 6.929653 7.124507 6.401369 7.800713 6.636183 8.123252 7.043337 6.961038 5.351364 2.520979 3.606534 0.000000 5.194518 6.236133 4.725807 6.944701 7.064572 6.800777 4.193342 4.336917 2.912392 2.131603 3.115723 1.094606 5.174549 8.008042 7.003295 6.753461 6.970305 8.117650 7.064114 7.882974 6.504144 6.757630 5.146025 2.882809 3.305838 1.782427 0.000000 5.756012 6.258237 4.750809 6.703170 6.983368 7.170078 4.556731 4.003643 3.403688 2.151523 2.617570 1.095284 5.983924 7.798707 6.487152 6.575881 6.642159 8.011641 7.171724 8.189997 6.983125 7.317516 4.617235 3.690088 2.389578 1.762235 1.774285 0.000000 2.094426 4.789163 4.022101 6.246106 4.563862 5.107637 2.721128 5.012204 2.704920 4.016412 5.003431 4.735639 1.095361 6.921291 6.494623 6.744942 4.669744 5.518455 3.807358 5.979797 5.577477 4.425176 6.041716 2.201364 6.014118 4.380687 5.071634 5.709973 0.000000 2.094407 4.788636 4.022242 6.245353 5.041360 4.650279 2.721359 5.012360 2.705471 4.016866 5.003724 4.736255 1.095308 6.923295 6.740447 6.496105 5.449614 5.950695 4.366047 5.593018 4.821474 3.873400 6.041290 2.200735 6.013827 4.672212 4.701032 5.798953 1.821404 0.000000 2.036785 4.737016 4.431430 6.280964 4.489639 4.544417 3.272612 5.667650 3.773249 5.167877 5.970684 6.071874 1.095190 6.748520 6.774173 6.774621 4.961079 5.233651 3.546154 5.260444 5.062055 3.600467 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13219 0.85947 0.93591 0.88957 1.19476 0.97097 1.31347 0.36868 0.12273 0.47123 1.17435 0.81394 0.72683 0.49423 0.85239 0.86248 0.86251 0.04947 -0.04477 0.00217 1.17426 0.81382 0.75011 0.38027 0.91361 0.92632 0.80632 -0.11479 -0.17939 0.22064 1.17425 0.81417 0.72553 0.71682 0.91460 0.88068 0.91828 0.26953 0.15173 0.22844 1.17424 0.81423 0.72513 0.70193 0.91062 0.92800 0.87901 0.21584 0.23246 0.17013 1.17424 0.81424 0.72528 0.70067 0.90714 0.92740 0.88202 0.20684 0.23449 0.17254 1.17429 0.81372 0.77162 0.27387 0.93286 0.83313 0.83298 -0.00963 -0.05315 0.18745 1.17431 0.81394 0.75154 0.53490 0.93966 0.94873 0.76442 0.01669 0.14814 0.25508 1.17423 0.81390 0.74145 0.55847 0.92095 0.93866 0.81543 0.15768 0.15501 0.29991 1.17436 0.81392 0.75745 0.36510 0.91088 0.93080 0.76277 -0.13098 -0.28110 0.19720 1.17432 0.81397 0.74665 0.54932 0.93187 0.92771 0.78451 0.17528 0.16670 0.25821 1.17415 0.81426 0.72536 0.71694 0.88742 0.93907 0.92878 0.15435 0.25852 0.23012 1.17427 0.81428 0.74801 0.68074 0.90396 0.78981 0.97376 0.17643 0.11981 0.18453 0.51588 0.25985 0.51601 0.26436 0.51565 0.26497 0.51537 0.26804 0.51585 0.27912 0.51322 0.23142 0.51543 0.27861 0.51543 0.27040 0.51377 0.23405 0.52297 0.20945 0.52120 0.23157 0.52249 0.24238 0.51412 0.26455 0.51283 0.25512 0.51497 0.25910 0.51670 0.25895 0.51672 0.25882 0.51699 0.23566 1.3405 -1.3481 -0.0408 1.9015 -76.9571 -69.7214 -83.0415 -3.2143 -0.0418 -0.0328 -0.3837 6.8519 -6.4682 -3.2143 -0.0418 -0.0328 22.8549 -21.5892 -0.9653 15.8017 1.8698 -0.3432 4.5569 -1.8007 0.2515 0.1335 -2122.9485 -1019.0373 -277.0081 20.7206 0.0182 19.1642 0.8579 -2.1108 -0.4201 -545.5710 -417.8042 -242.8091 -0.1057 2.1644 -3.0567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,11,8,9,10,3,7,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907093 0.000000 2.424759 1.550138 0.000000 4.438851 1.552577 2.570353 0.000000 3.018684 1.559912 2.548241 2.509049 0.000000 3.020607 1.559792 2.548243 2.508740 2.554676 0.000000 1.412769 2.619628 1.435110 3.929882 3.169195 3.169620 0.000000 3.692636 2.590423 1.414822 2.882037 3.649545 3.651082 2.412208 0.000000 2.467415 3.920952 2.487662 5.051834 4.482865 4.484355 1.413791 2.790504 0.000000 3.765770 4.452724 2.902681 5.222457 5.203173 5.204064 2.467231 2.452531 1.417263 0.000000 4.222946 3.909208 2.487690 4.291377 4.841993 4.844589 2.810362 1.414714 2.422019 1.410432 0.000000 5.017317 5.972098 4.422033 6.697290 6.678364 6.670788 3.857229 3.856111 2.550291 1.519509 2.558533 0.000000 1.461896 4.368117 3.764209 5.900309 4.329243 4.332398 2.468065 4.880267 2.847938 4.264946 5.095626 5.186939 0.000000 5.029482 2.177594 3.515710 1.105328 2.714857 2.711881 4.771387 3.980095 5.997218 6.280090 5.392320 7.770060 6.475061 0.000000 4.898632 2.218435 2.860298 1.105865 2.765501 3.498743 4.233640 2.838920 5.207279 5.200710 4.155899 6.613732 6.329994 1.783949 0.000000 4.898863 2.218536 2.857905 1.105896 3.499171 2.767900 4.231886 2.835956 5.205304 5.197415 4.153458 6.604198 6.330829 1.784021 1.795955 0.000000 3.604623 2.206598 2.805858 2.759408 1.105933 3.522741 3.487435 3.595164 4.606740 5.140979 4.695375 6.554008 4.839087 3.083458 2.554323 3.793676 0.000000 3.881538 2.197812 3.510254 2.721953 1.106779 2.780586 4.193827 4.559743 5.547022 6.271036 5.835027 7.759922 5.135091 2.457832 3.071792 3.745471 1.791137 0.000000 2.320757 2.210355 2.804145 3.486822 1.101068 2.822881 2.889880 4.084186 4.179316 5.147631 5.088145 6.555831 3.446161 3.726003 3.795342 4.377533 1.791562 1.792427 0.000000 3.882230 2.197879 3.510374 2.722549 2.780033 1.106834 4.193838 4.561452 5.548009 6.271874 5.837573 7.753517 5.136792 2.455473 3.744412 3.076857 3.789251 2.546352 3.153192 0.000000 3.608677 2.206472 2.806649 2.758136 3.522734 1.105953 3.489382 3.598414 4.610622 5.143737 4.700816 6.542048 4.845358 3.077774 3.793804 2.555771 4.378861 3.789186 3.846221 1.791073 0.000000 2.322945 2.210248 2.803430 3.486595 2.823574 1.101057 2.889525 4.084748 4.179961 5.147456 5.089657 6.546673 3.449885 3.724144 4.377187 3.796806 3.846350 3.155227 2.645455 1.792419 1.791642 0.000000 4.582292 2.780691 2.165490 2.441960 3.889358 3.892582 3.411612 1.093171 3.883317 3.427220 2.156711 4.714005 5.862910 3.524579 2.225740 2.224541 3.754419 4.626875 4.566170 4.630345 3.760245 4.568296 0.000000 2.716579 4.798650 3.476437 6.044012 5.196360 5.198922 2.180360 3.885563 1.095061 2.166138 3.411517 2.734536 2.490117 6.936662 6.232445 6.231379 5.359151 6.239492 4.692704 6.241215 5.364927 4.694684 4.978346 0.000000 5.318767 4.767244 3.467288 4.866290 5.728833 5.733110 3.906342 2.176848 3.422216 2.174745 1.096155 2.774119 6.168782 5.966687 4.595324 4.594059 5.481437 6.676122 6.075703 6.680344 5.489789 6.078821 2.471728 4.324821 0.000000 5.140896 6.466219 4.939393 7.320484 6.951102 7.202486 4.160053 4.565278 2.788582 2.183638 3.372753 1.105545 5.068855 8.364005 7.194798 7.362750 6.770907 8.054240 6.694421 8.271429 7.208545 6.963050 5.480096 2.627170 3.672952 0.000000 5.340545 6.445271 4.922117 7.207128 7.284994 6.917173 4.278992 4.428192 2.975850 2.180431 3.195536 1.107366 5.385914 8.263340 7.259559 6.997942 7.298541 8.338982 7.121433 8.020754 6.658306 6.729735 5.281004 2.982857 3.388166 1.780710 0.000000 5.898574 6.460755 4.938605 6.965755 7.202645 7.286218 4.636961 4.087964 3.456479 2.177829 2.680961 1.103602 6.197830 8.064855 6.750846 6.809048 6.960377 8.269168 7.213337 8.342089 7.109025 7.298556 4.753481 3.785959 2.448788 1.786141 1.782598 0.000000 2.133473 4.895862 4.135108 6.379420 4.675840 5.149318 2.796680 5.101242 2.838135 4.177987 5.136632 4.928514 1.107648 7.014222 6.636739 6.877680 4.954983 5.558431 3.779417 5.960120 5.704516 4.370031 6.117775 2.292032 6.163141 4.595491 5.260250 5.916965 0.000000 2.133558 4.897376 4.135977 6.381435 5.147450 4.680771 2.796282 5.103070 2.837829 4.177888 5.138723 4.919711 1.107648 7.015695 6.879395 6.639839 5.699523 5.959921 4.367077 5.562284 4.963737 3.783865 6.120799 2.291825 6.166517 4.859542 4.894294 5.988024 1.808183 0.000000 2.045650 4.746481 4.470027 6.298184 4.498382 4.501580 3.341484 5.716020 3.921526 5.337542 6.085343 6.287267 1.100350 6.708575 6.803250 6.804823 5.124564 5.116305 3.499391 5.117921 5.130674 3.503657 6.627326 3.583907 7.172440 6.148204 6.465613 7.295808 1.804346 1.804372 0.000000 1.0996185 0.6128924 0.4344749 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6242 LenP2D= 21122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.89D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.210412522478 -542.319016411669 -0.108603889191 -542.521274584162 -0.202258172493 -542.522008021003 -0.000733436841 -542.530268136327 -0.008260115324 -542.530737258382 -0.000469122055 -542.530742375301 -0.000005116918 -542.530747361176 -0.000004985875 -542.530535998803 0.000211362373 -542.530536417711 -0.000000418908 -542.530536361240 0.000000056471 -542.530536474868 -0.000000113628 -542.530536479372 -0.000000004503 -542.530536479489 -0.000000000118 -542.530536479529 -0.000000000040 -542.530536479537 -0.000000000008 -542.530536480 16 5.406064423624e+02 -2.921802289869e+03 1.008744140536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27395478e-01 -5.30365749e-01 -1.60662613e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032874820 -0.011269961 -0.000574572 -0.009807651 -0.000189446 0.002326234 -0.073604792 0.007594543 -0.004968567 -0.013384505 -0.001732698 0.002931629 -0.004788991 0.002805832 0.009470127 0.004840644 -0.001119047 -0.008357547 0.044441369 -0.009433077 -0.000711076 0.031220872 0.014015059 -0.000754853 0.014183568 0.001203692 0.000026061 0.007906556 0.008248317 0.001802463 0.005994691 0.008966955 0.000303505 0.008238776 0.000500506 0.002230418 -0.004646342 -0.020055671 -0.000040477 -0.006187510 -0.003106036 -0.000130069 0.004353944 0.003173321 0.003357914 0.004247618 0.002537219 -0.003420091 0.002674216 0.002972760 0.005677951 -0.007212828 0.002757836 -0.000545174 0.005001764 -0.004468554 -0.003713273 -0.006283855 0.002924411 0.002118480 0.001533423 0.003364289 -0.006339491 0.004171513 -0.005277816 0.002549137 -0.010594998 -0.000094309 -0.000059208 0.000626705 -0.006059829 0.000288679 0.005424921 0.004401530 0.000357773 0.005103488 -0.005381231 0.002083031 0.006537315 -0.002345904 -0.005700842 0.002202532 0.004975643 -0.000141440 0.008625751 0.000840551 0.003583021 0.008637309 0.000820052 -0.003637684 -0.006580683 -0.001568937 -0.000012058 0.073604792 0.011566261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.548314779266 -542.551391220430 -0.003076441164 -542.551348222544 0.000042997887 -542.551408599326 -0.000060376782 -542.551410397505 -0.000001798178 -542.551357895117 0.000052502388 -542.551357835930 0.000000059187 -542.551358180649 -0.000000344720 -542.551358300436 -0.000000119787 -542.551358306755 -0.000000006319 -542.551358307091 -0.000000000337 -542.551358307114 -0.000000000022 -542.551358307120 -0.000000000006 -542.551358307 13 5.396446562175e+02 -2.888175184849e+03 9.925343456667e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786629 -9.955087 -9.949155 -9.908873 -9.907845 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0.587727 0.619116 0.635176 0.647338 0.677474 0.722315 0.744538 0.763310 0.781892 0.828471 0.844025 0.876612 0.899650 0.906871 0.958631 0.970564 0.985801 1.008432 1.029242 1.044835 1.048069 1.064730 1.076440 1.081606 1.104067 1.107363 1.128632 1.140325 1.163338 1.167593 1.187381 1.198034 1.210486 1.231852 1.260205 1.275421 1.298208 1.351229 1.383991 1.453565 1.516301 1.804525 22.337317 22.518699 22.559473 22.595261 22.610992 22.645674 22.654364 22.662789 22.713574 22.722188 22.733678 22.816393 41.573275 29.116275 15.955646 15.958262 15.960867 15.955986 15.954947 15.953014 15.954247 15.956025 15.954468 15.956101 15.956368 15.956495 2.531422 1.508306 1.392095 1.540507 1.605974 1.570394 1.549169 1.337279 1.331947 1.457481 1.608552 1.304926 1.540891 1.287161 1.234470 1.150232 1.199169 1.121004 0.955224 0.952203 1.252036 1.137767 1.012163 1.141899 1.330326 1.180129 1.121602 1.066232 1.394464 1.671861 1.261671 1.406336 1.479213 1.751507 1.232733 1.615281 1.430144 1.578926 1.880969 1.082880 1.125669 1.439335 1.456407 1.089433 1.053216 1.135254 1.175211 1.195095 1.275766 1.216648 1.274703 1.127881 1.151137 1.146472 1.165584 1.107702 0.911145 1.179879 1.207108 1.129153 1.498698 1.160826 1.375075 1.470619 1.274607 1.116634 1.470818 1.524619 1.640229 1.562631 1.651494 1.368507 1.232378 1.201577 1.358046 1.867651 1.470008 1.619570 1.477974 1.713176 1.785673 1.971239 1.783045 2.238931 0.989960 2.197478 2.428794 2.176483 1.995952 2.029132 1.865153 2.052245 2.598606 1.875886 1.566320 2.049787 1.660385 2.237344 1.773225 2.714537 2.842961 2.427857 2.211687 2.055316 2.375239 2.060270 2.480511 2.621883 2.848557 2.965331 3.163769 3.041988 2.890680 3.088056 3.009618 3.009007 2.923334 2.704090 2.602210 2.627919 2.625297 2.698051 2.650101 2.727483 2.806759 2.839149 2.607324 2.695790 2.787480 2.897889 2.664703 2.744114 2.827879 2.569243 2.646560 2.926185 2.875128 3.379918 3.001692 5.444634 57.409232 57.390427 57.415377 57.407625 57.399195 57.390069 57.398137 57.398392 57.401955 57.393384 57.390702 57.384912 105.841636 5.396446562175D+02 PT1110.700S 2017-05-30T17:56:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.258973 0.206389 0.308835 -0.794018 -0.751593 -0.744859 0.242830 -0.347406 -0.575685 0.499610 -0.528544 -0.828976 -0.565606 0.224275 0.219634 0.219382 0.216595 0.205029 0.255358 0.205960 0.214168 0.252178 0.267580 0.247231 0.235133 0.221325 0.232053 0.225933 0.224352 0.224455 0.247356 0.00000 -9.90132 -9.89388 -9.89150 -9.88830 -9.88761 -9.87255 -9.86390 -9.86384 -0.96141 -0.77140 -0.72971 -0.68422 -0.66890 -0.63510 -0.60688 -0.60207 -0.59768 -0.53244 -0.52277 -0.48729 -0.45557 -0.42399 -0.41568 -0.41030 -0.39118 -0.38080 -0.37574 -0.36726 -0.36533 -0.36372 -0.33664 -0.33541 -0.32725 -0.31521 -0.30944 -0.30098 -0.30052 -0.29187 -0.27480 -0.26690 -0.26289 -0.25459 -0.20721 -0.18245 -0.02530 -0.01653 0.04441 0.08661 0.09803 0.10026 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78663 -9.95509 -9.94916 -9.90887 -9.90784 -9.90132 -9.89388 -9.89150 -9.88830 -9.88761 -9.87255 -9.86390 -9.86384 -0.96141 -0.77140 -0.72971 -0.68422 -0.66890 -0.63510 -0.60688 -0.60207 -0.59768 -0.53244 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6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85937 0.94100 0.91235 1.16995 0.95130 1.31185 0.38386 0.14905 0.48572 1.17440 0.81397 0.72570 0.51407 0.83628 0.86189 0.85881 0.05778 -0.03284 0.00641 1.17439 0.81387 0.74948 0.44788 0.90045 0.89782 0.78235 -0.14357 -0.17345 0.22560 1.17427 0.81421 0.72438 0.71437 0.90842 0.87567 0.91540 0.24731 0.15055 0.22880 1.17427 0.81426 0.72405 0.70988 0.90543 0.92428 0.87015 0.20808 0.23338 0.16361 1.17427 0.81426 0.72407 0.70984 0.90498 0.92448 0.87038 0.20787 0.23377 0.16359 1.17446 0.81376 0.76936 0.37693 0.91644 0.79241 0.81642 -0.02017 -0.05244 0.20509 1.17438 0.81398 0.75054 0.56587 0.92547 0.93275 0.75735 0.03521 0.15406 0.26435 1.17428 0.81397 0.74004 0.57395 0.90368 0.93033 0.81434 0.14025 0.14472 0.30104 1.17442 0.81398 0.75605 0.40379 0.89781 0.91766 0.75726 -0.13699 -0.26457 0.20105 1.17436 0.81404 0.74646 0.55505 0.91662 0.92226 0.78442 0.15415 0.14761 0.26226 1.17420 0.81430 0.72329 0.73099 0.87282 0.93393 0.92288 0.15484 0.25899 0.23179 1.17435 0.81430 0.74747 0.68732 0.91202 0.75920 0.96381 0.18607 0.10796 0.18957 0.51159 0.27274 0.51200 0.27304 0.51200 0.27301 0.51124 0.27802 0.51163 0.28916 0.50953 0.23297 0.51161 0.28911 0.51124 0.27809 0.50957 0.23302 0.51962 0.23023 0.51655 0.24668 0.51702 0.25578 0.50955 0.26770 0.50764 0.26089 0.51109 0.26445 0.51181 0.26708 0.51181 0.26713 0.51339 0.24506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.296778 0.183535 0.325177 -0.753380 -0.727393 -0.727513 0.207742 -0.373954 -0.536595 0.479525 -0.477230 -0.818034 -0.542063 0.215667 0.214962 0.214998 0.210740 0.199207 0.257493 0.199289 0.210668 0.257416 0.250147 0.236772 0.227203 0.222754 0.231470 0.224457 0.221116 0.221053 0.241552 0.00000 5.33915852e-01 -5.35823715e-01 -2.08312897e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3571 -1.3619 -0.0529 1.9234 -75.5404 -69.9308 -83.8239 -3.0946 -0.2010 0.0211 0.8913 6.5009 -7.3922 -3.0946 -0.2010 0.0211 25.9308 -25.3644 -1.6225 15.6878 2.1179 -0.8665 3.3953 -1.6693 0.2037 -0.0837 -2216.7555 -1047.8355 -286.4554 20.1734 4.9709 20.8009 0.1913 4.2869 -1.0935 -570.9457 -443.8462 -250.9091 -0.6901 4.6163 -5.9479 0 -542.5513583 4.327E-9 1.131E-4 0.6626717,4.8332713,-5.495943,-2.3007281,-0.149413,0.0156806 C01 [X(C12H18O1)] 0.5339159 -0.5358237 -0.0208313 @ -0.000696946 0.000034926 -0.000005928 0.000078933 -0.000026617 0.000066679 -0.000203988 -0.000311956 -0.000022771 -0.000004468 0.000075380 0.000000667 0.000132116 -0.000020663 -0.000093912 0.000140581 -0.000071559 0.000038317 0.000061967 0.000402569 -0.000007019 -0.000166898 0.000126455 0.000002746 -0.000003980 -0.000129051 -0.000020858 0.000164244 0.000017937 -0.000005811 0.000040166 0.000091065 0.000034602 -0.000036931 -0.000001997 -0.000017794 0.000293429 -0.000113560 -0.000004074 -0.000039758 -0.000025738 0.000004016 0.000023421 0.000073171 0.000042015 -0.000004812 0.000052682 -0.000040248 0.000037740 0.000005921 0.000030467 -0.000087344 0.000021616 -0.000026499 0.000093168 -0.000114200 -0.000014468 -0.000050406 0.000021945 0.000049399 0.000043583 -0.000005857 -0.000034004 0.000116485 -0.000141100 -0.000001816 -0.000041342 0.000021058 0.000014440 0.000068289 -0.000045171 -0.000001812 0.000037644 0.000053863 -0.000004427 0.000047779 -0.000013804 0.000054044 0.000046331 -0.000027849 -0.000032268 0.000022575 0.000047553 -0.000003363 -0.000014555 0.000021269 0.000025443 -0.000014088 0.000022737 -0.000025385 -0.000082937 -0.000041024 -0.000000377 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,11,8,9,10,3,7,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066615 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,4,5,6,13,11,8,9,10,3,7,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18293.inp" -scrdir="/scratch/" chk=000066615-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 000066615 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000609 0.000108 0.166494 0.031157 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.331017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.4448094624 166 384 166 49 49 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,11,8,9,10,3,7,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907093 0.000000 2.424759 1.550139 0.000000 4.438851 1.552577 2.570353 0.000000 3.018683 1.559912 2.548242 2.509050 0.000000 3.020608 1.559792 2.548243 2.508739 2.554676 0.000000 1.412769 2.619628 1.435109 3.929882 3.169195 3.169620 0.000000 3.692636 2.590424 1.414822 2.882037 3.649545 3.651082 2.412209 0.000000 2.467415 3.920953 2.487662 5.051834 4.482865 4.484355 1.413791 2.790505 0.000000 3.765770 4.452725 2.902680 5.222457 5.203173 5.204064 2.467231 2.452532 1.417263 0.000000 4.222946 3.909208 2.487690 4.291377 4.841993 4.844588 2.810362 1.414714 2.422019 1.410432 0.000000 5.017316 5.972098 4.422032 6.697289 6.678363 6.670788 3.857229 3.856111 2.550291 1.519509 2.558533 0.000000 1.461897 4.368118 3.764209 5.900309 4.329244 4.332398 2.468065 4.880268 2.847939 4.264946 5.095627 5.186939 0.000000 5.029481 2.177594 3.515711 1.105329 2.714857 2.711880 4.771386 3.980095 5.997218 6.280090 5.392320 7.770060 6.475062 0.000000 4.898632 2.218435 2.860299 1.105866 2.765502 3.498743 4.233641 2.838920 5.207280 5.200710 4.155900 6.613732 6.329995 1.783949 0.000000 4.898863 2.218536 2.857905 1.105897 3.499171 2.767899 4.231886 2.835955 5.205304 5.197415 4.153458 6.604198 6.330830 1.784021 1.795956 0.000000 3.604623 2.206598 2.805859 2.759408 1.105933 3.522741 3.487435 3.595164 4.606740 5.140979 4.695375 6.554008 4.839088 3.083458 2.554323 3.793677 0.000000 3.881538 2.197811 3.510255 2.721953 1.106779 2.780586 4.193827 4.559743 5.547023 6.271037 5.835027 7.759922 5.135092 2.457831 3.071791 3.745471 1.791137 0.000000 2.320757 2.210355 2.804145 3.486822 1.101067 2.822881 2.889880 4.084186 4.179316 5.147631 5.088146 6.555831 3.446161 3.726003 3.795343 4.377533 1.791563 1.792427 0.000000 3.882230 2.197879 3.510374 2.722550 2.780033 1.106834 4.193837 4.561452 5.548009 6.271874 5.837573 7.753516 5.136792 2.455472 3.744412 3.076857 3.789251 2.546352 3.153191 0.000000 3.608678 2.206472 2.806649 2.758135 3.522734 1.105953 3.489382 3.598414 4.610622 5.143738 4.700817 6.542048 4.845359 3.077773 3.793805 2.555770 4.378862 3.789186 3.846221 1.791073 0.000000 2.322944 2.210248 2.803430 3.486595 2.823574 1.101057 2.889525 4.084748 4.179961 5.147456 5.089657 6.546673 3.449885 3.724144 4.377188 3.796805 3.846350 3.155227 2.645454 1.792420 1.791642 0.000000 4.582292 2.780691 2.165490 2.441960 3.889358 3.892581 3.411612 1.093171 3.883317 3.427220 2.156711 4.714006 5.862911 3.524579 2.225741 2.224541 3.754419 4.626875 4.566170 4.630345 3.760245 4.568296 0.000000 2.716578 4.798649 3.476436 6.044011 5.196360 5.198922 2.180360 3.885563 1.095061 2.166138 3.411516 2.734536 2.490117 6.936662 6.232445 6.231378 5.359151 6.239491 4.692704 6.241214 5.364927 4.694683 4.978346 0.000000 5.318767 4.767244 3.467287 4.866290 5.728833 5.733110 3.906342 2.176848 3.422215 2.174745 1.096155 2.774118 6.168782 5.966687 4.595325 4.594060 5.481437 6.676122 6.075704 6.680344 5.489789 6.078821 2.471729 4.324820 0.000000 5.140896 6.466219 4.939393 7.320485 6.951102 7.202487 4.160053 4.565279 2.788582 2.183639 3.372753 1.105546 5.068855 8.364006 7.194799 7.362750 6.770908 8.054240 6.694422 8.271429 7.208546 6.963050 5.480097 2.627170 3.672952 0.000000 5.340545 6.445272 4.922117 7.207128 7.284994 6.917173 4.278993 4.428193 2.975851 2.180431 3.195537 1.107367 5.385914 8.263341 7.259560 6.997942 7.298541 8.338982 7.121434 8.020754 6.658307 6.729735 5.281005 2.982858 3.388166 1.780711 0.000000 5.898574 6.460755 4.938605 6.965755 7.202645 7.286218 4.636961 4.087965 3.456479 2.177829 2.680961 1.103603 6.197830 8.064856 6.750846 6.809048 6.960377 8.269168 7.213337 8.342089 7.109026 7.298556 4.753482 3.785960 2.448787 1.786142 1.782599 0.000000 2.133472 4.895861 4.135108 6.379419 4.675839 5.149318 2.796680 5.101242 2.838135 4.177987 5.136631 4.928514 1.107647 7.014221 6.636739 6.877680 4.954983 5.558431 3.779416 5.960120 5.704516 4.370030 6.117775 2.292032 6.163140 4.595491 5.260250 5.916965 0.000000 2.133558 4.897376 4.135977 6.381436 5.147450 4.680771 2.796282 5.103070 2.837829 4.177888 5.138723 4.919711 1.107648 7.015695 6.879396 6.639839 5.699523 5.959921 4.367078 5.562284 4.963738 3.783864 6.120800 2.291825 6.166517 4.859542 4.894294 5.988025 1.808183 0.000000 2.045650 4.746480 4.470027 6.298184 4.498381 4.501580 3.341484 5.716020 3.921526 5.337542 6.085343 6.287266 1.100349 6.708575 6.803250 6.804822 5.124563 5.116305 3.499391 5.117920 5.130674 3.503657 6.627326 3.583907 7.172439 6.148203 6.465613 7.295808 1.804345 1.804371 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,6,13,11,8,9,10,3,7,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0996184 0.6128925 0.4344748 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= 6555 NPrTT= 32712 LenC2= 6242 LenP2D= 21122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.89D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.254399684210 -542.351955491733 -0.097555807524 -542.538316476158 -0.186360984425 -542.540160107157 -0.001843630999 -542.550796981452 -0.010636874295 -542.551422431717 -0.000625450265 -542.551436743969 -0.000014312252 -542.551444204359 -0.000007460390 -542.551375016430 0.000069187930 -542.551375264245 -0.000000247815 -542.551375241254 0.000000022990 -542.551375341404 -0.000000100149 -542.551375346790 -0.000000005386 -542.551375346993 -0.000000000203 -542.551375347050 -0.000000000057 -542.551375347051 -0.000000000002 -542.551375347 16 5.396445907801e+02 -2.888175033725e+03 9.925342581352e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.55D+02 9.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 7.62D+01 1.71D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 2.59D-01 4.85D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 4.02D-05 6.38D-04. 44 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 6.59D-09 7.51D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 3.88D-13 5.25D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 3.49D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.278 -3.568 145.745 0.334 0.042 88.575 278.977 -11.312 270.321 0.498 0.236 138.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560.500S 2017-05-30T18:03:32.000+02:00 -18.78663 -9.95509 -9.94916 -9.90887 -9.90785 -9.90132 -9.89388 -9.89151 -9.88830 -9.88761 -9.87255 -9.86390 -9.86384 -0.96141 -0.77140 -0.72971 -0.68422 -0.66890 -0.63510 -0.60688 -0.60207 -0.59767 -0.53245 -0.52277 -0.48729 -0.45557 -0.42400 -0.41568 -0.41030 -0.39118 -0.38080 -0.37574 -0.36726 -0.36533 -0.36372 -0.33664 -0.33541 -0.32725 -0.31521 -0.30944 -0.30098 -0.30052 -0.29187 -0.27479 -0.26689 -0.26290 -0.25459 -0.20722 -0.18245 -0.02530 -0.01653 0.04440 0.08661 0.09802 0.10027 0.10382 0.10974 0.12066 0.13171 0.14202 0.14488 0.14898 0.15810 0.15957 0.16659 0.17619 0.17654 0.17685 0.18014 0.18633 0.18900 0.19207 0.19989 0.21801 0.22219 0.23140 0.23188 0.24397 0.24962 0.25522 0.26509 0.26581 0.28088 0.29501 0.30104 0.30850 0.31272 0.31617 0.33091 0.33979 0.34163 0.36213 0.37154 0.38233 0.38858 0.39336 0.39926 0.40314 0.40891 0.42014 0.43956 0.44761 0.45257 0.46623 0.47269 0.48467 0.49620 0.50485 0.51832 0.55554 0.56090 0.58774 0.61911 0.63518 0.64733 0.67746 0.72231 0.74454 0.76331 0.78190 0.82847 0.84402 0.87661 0.89965 0.90687 0.95863 0.97057 0.98580 1.00843 1.02924 1.04483 1.04807 1.06473 1.07644 1.08161 1.10407 1.10736 1.12863 1.14032 1.16334 1.16759 1.18738 1.19804 1.21049 1.23185 1.26020 1.27542 1.29820 1.35123 1.38399 1.45358 1.51630 1.80453 22.33731 22.51869 22.55947 22.59526 22.61099 22.64567 22.65436 22.66279 22.71357 22.72218 22.73368 22.81639 41.57327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.296780 0.183692 0.325064 -0.753408 -0.727441 -0.727546 0.207730 -0.373965 -0.536683 0.479545 -0.477200 -0.817996 -0.542083 0.215682 0.214967 0.215004 0.210746 0.199215 0.257502 0.199294 0.210670 0.257423 0.250170 0.236801 0.227196 0.222750 0.231464 0.224450 0.221125 0.221062 0.241553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.296780 0.183692 0.325064 -0.107755 -0.059979 -0.060160 0.207730 -0.123795 -0.299882 0.479545 -0.250005 -0.139332 0.141657 0.00000 5.47212175e-01 5.22499688e-01 1.62613212e-02 1.67277505e+02 -3.56793086e+00 1.45744554e+02 3.34331956e-01 4.18174415e-02 8.85751001e+01 -11.4071 -0.0008 -0.0005 0.0006 8.4326 13.3116 44.9147 66.8750 88.4582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7192 66.8671 88.4209 100.1866 182.1223 190.8329 195.5185 214.3180 239.4891 244.8929 273.2708 273.6079 327.9358 331.8954 356.9279 357.8746 392.4623 415.0811 491.0803 494.4457 527.2846 545.6431 598.5540 652.1231 710.2182 747.2346 818.6149 827.5739 853.2940 906.8095 920.1437 929.8096 945.5211 950.5983 991.4241 1014.2642 1020.2477 1031.1928 1045.9779 1074.7963 1110.7092 1148.3137 1157.7558 1175.4799 1204.7667 1219.6263 1250.3415 1267.8043 1295.0318 1366.2564 1367.9473 1370.2159 1393.7193 1396.0750 1403.6557 1440.0465 1454.5845 1465.6863 1468.9637 1472.0824 1472.9594 1474.3078 1474.9701 1478.8917 1488.2773 1502.2877 1506.4280 1581.2638 1618.8814 2956.5010 2971.2225 2973.2102 2973.8839 2978.9064 3043.3452 3051.9382 3060.0173 3063.4421 3070.0357 3074.1004 3083.3519 3107.7747 3111.4397 3117.8265 3126.2225 3143.9303 3167.3111 1.0447 2.7345 3.0772 3.2460 3.3648 2.0746 1.1469 2.4931 2.1124 1.1334 2.4568 1.6702 2.9375 1.0621 2.6680 2.6873 2.6489 2.7447 2.8433 3.4700 6.2102 3.5567 3.2953 4.0569 6.0141 3.5282 1.3036 2.6040 1.4823 4.3344 1.7130 1.6891 1.2177 1.3474 2.0472 2.6524 1.4158 1.3784 1.5424 3.5989 1.2597 1.5129 1.4738 1.9155 3.0040 2.2296 3.0371 3.2724 1.4273 5.5692 1.1834 1.2069 1.5300 1.2332 1.8619 1.2356 1.0490 1.0511 1.1487 1.0590 1.0687 1.0888 1.0484 1.0699 1.0520 1.8452 1.2098 5.9252 6.4336 1.0329 1.0352 1.0379 1.0367 1.0374 1.1037 1.0964 1.1001 1.0993 1.0998 1.0984 1.0989 1.0979 1.0971 1.0992 1.0895 1.0899 1.0929 0.0012 0.0072 0.0142 0.0192 0.0658 0.0445 0.0258 0.0675 0.0714 0.0400 0.1081 0.0737 0.1861 0.0689 0.2003 0.2028 0.2404 0.2786 0.4040 0.4998 1.0173 0.6239 0.6956 1.0165 1.7873 1.1607 0.5147 1.0508 0.6359 2.0999 0.8545 0.8604 0.6414 0.7174 1.1856 1.6076 0.8683 0.8636 0.9942 2.4495 0.9156 1.1754 1.1639 1.5594 2.5689 1.9540 2.7975 3.0990 1.4103 6.1250 1.3047 1.3351 1.7510 1.4161 2.1614 1.5096 1.3077 1.3304 1.4604 1.3521 1.3661 1.3943 1.3438 1.3787 1.3728 2.4536 1.6176 8.7290 9.9343 5.3193 5.3846 5.4059 5.4019 5.4236 6.0231 6.0170 6.0690 6.0782 6.1072 6.1158 6.1556 6.2474 6.2576 6.2956 6.2735 6.3473 6.4599 0.3983 0.1981 5.4874 2.3973 1.5277 0.0061 0.1107 0.6332 1.3582 0.0063 0.2603 0.0711 0.4535 0.0387 1.3720 1.5516 0.8698 2.0032 0.1116 2.9313 6.1503 1.5962 9.6165 0.2884 4.3368 0.6198 41.8252 8.0594 9.5181 10.1420 1.4515 4.0325 0.4617 0.8421 13.0752 29.6893 3.2679 0.4165 14.5491 50.6121 0.1858 24.1409 3.2258 60.4019 7.5134 5.2847 52.5681 40.7867 11.8299 10.3583 24.1402 18.0134 26.7920 1.9357 23.6851 6.4809 0.1461 11.1191 64.1971 13.7063 26.3357 3.3853 0.1771 0.8719 10.0792 9.2013 36.8022 21.5674 30.4195 69.2665 23.7702 50.6477 44.8707 48.1774 43.4144 24.5552 9.6439 17.1877 51.6170 96.0518 20.1929 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