Gaussian 09 GINC-KIMIK2201 CBGUSER 000011572 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:2.3,3.3/rA:19CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20536.inp" -scrdir="/scratch/" chk=000011572.chk nprocshared=24 mem=100GB #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 000011572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 2 3 5 8 4 9 10 6 11 12 7 13 14 15 16 17 7 18 19 1.534 1.5393 1.5272 1.0989 1.5319 1.0982 1.0966 1.5002 1.0967 1.0971 1.4992 1.0959 1.0965 1.0952 1.095 1.0951 1.3399 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 9 1 1 1 6 6 11 2 2 2 7 7 13 1 1 1 15 15 16 3 3 7 4 4 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 5 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 7 18 18 6 19 19 110.4891 111.1255 108.1936 110.7323 108.4223 107.7632 111.3025 109.6259 110.5403 109.2936 109.2573 106.7051 113.1154 108.9508 110.5515 108.9807 108.1302 106.9157 113.2641 108.9548 109.6618 109.4028 108.3506 107.0178 111.3569 110.7332 110.7362 107.9719 108.058 107.8517 123.142 117.5991 119.2588 123.1474 117.5933 119.259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 9 9 9 10 10 10 1 1 11 11 12 12 2 2 13 13 14 14 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 9 10 4 9 10 4 9 10 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 7 13 14 7 13 14 7 13 14 7 18 7 18 7 18 6 19 6 19 6 19 4 19 4 19 58.5273 -62.5076 -179.8628 -178.1389 60.8262 -56.529 -60.0225 178.9425 61.5874 -43.8145 -165.1786 77.6096 -167.376 71.2599 -45.9519 74.5959 -46.7683 -163.98 -60.7903 59.3592 178.9495 62.4041 -177.4464 -57.8561 -179.1666 -59.0171 60.5732 -42.7319 -164.7371 78.4344 78.4975 -43.5078 -160.3362 -165.0856 72.9092 -43.9193 14.561 -165.3309 135.9083 -43.9836 -108.2179 71.8901 13.0068 -166.7673 134.7615 -45.0126 -108.8955 71.3304 1.4563 -178.7732 -178.6535 1.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2190 LenP2D= 8296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.25D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00489 0.00561 0.01285 0.01357 0.01796 0.02968 0.03112 0.03882 0.04191 0.04601 0.04977 0.05329 0.05492 0.05580 0.05762 0.06030 0.08106 0.08141 0.09408 0.09552 0.10060 0.11881 0.14723 0.15984 0.16000 0.16004 0.16066 0.16228 0.17994 0.19626 0.21948 0.27215 0.27895 0.28615 0.30263 0.31688 0.32983 0.33842 0.33932 0.33985 0.34053 0.34068 0.34138 0.34169 0.34232 0.34275 0.34789 0.35290 0.35351 0.57066 RFO step: Lambda=-3.24478214D-07. 1 2 3 0.00156392 0.00000186 0.00000000 0.00000193 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.92782 2.93118 2.91621 2.09988 2.92460 2.09699 2.09364 2.87118 2.09667 2.10291 2.87035 2.09568 2.10012 2.09293 2.09044 2.09136 2.56894 2.07773 2.07770 1.91477 1.95167 1.87736 1.94348 1.87866 1.89512 1.94781 1.89562 1.92169 1.90874 1.92172 1.86623 1.96794 1.91533 1.90785 1.91419 1.91215 1.84214 1.95295 1.92147 1.91987 1.91302 1.90949 1.84387 1.93052 1.94312 1.94409 1.88119 1.87986 1.88243 2.15182 2.04566 2.08570 2.14980 2.04678 2.08660 1.06530 -1.04022 -3.07825 -3.05262 1.12505 -0.91298 -0.97339 -3.07892 1.16624 -0.77406 -2.91340 1.35728 -2.94409 1.19975 -0.81276 1.26381 -0.87553 -2.88804 -1.03180 1.05937 -3.12193 1.11728 -3.07474 -0.97285 -3.10049 -1.00932 1.09256 -0.78584 -2.91774 1.34045 1.31199 -0.81991 -2.84490 -2.92546 1.22582 -0.79917 0.24915 -2.88834 2.38913 -0.74835 -1.87976 1.26594 0.24312 -2.89513 2.37985 -0.75840 -1.88912 1.25582 0.02845 -3.11656 -3.11734 0.02083 0.00019 0.00005 -0.00006 -0.00003 0.00000 -0.00001 -0.00006 0.00001 -0.00006 -0.00004 0.00010 -0.00008 -0.00002 -0.00004 -0.00003 -0.00003 0.00020 -0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00007 0.00000 0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00023 -0.00005 0.00000 -0.00011 -0.00008 -0.00006 -0.00009 0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00006 -0.00007 -0.00009 -0.00004 -0.00006 -0.00006 -0.00007 -0.00032 0.00036 -0.00022 0.00029 -0.00025 0.00010 -0.00007 -0.00022 0.00017 -0.00007 0.00021 -0.00002 0.00003 0.00017 -0.00028 0.00005 0.00012 -0.00010 -0.00020 0.00044 -0.00003 -0.00006 -0.00009 -0.00004 -0.00006 0.00003 0.00024 -0.00010 -0.00010 -0.00002 0.00008 0.00004 -0.00012 -0.00008 0.00007 0.00002 0.00055 0.00082 0.00088 0.00095 0.00123 0.00128 0.00114 0.00142 0.00147 0.00007 -0.00015 0.00004 -0.00037 -0.00059 -0.00040 -0.00051 -0.00073 -0.00054 0.00123 0.00109 0.00124 0.00129 0.00115 0.00131 0.00122 0.00108 0.00123 -0.00087 -0.00096 -0.00114 -0.00123 -0.00132 -0.00151 -0.00118 -0.00127 -0.00145 -0.00020 -0.00012 0.00008 0.00016 0.00005 0.00013 0.00059 0.00044 0.00097 0.00082 0.00083 0.00068 -0.00005 0.00010 -0.00014 0.00002 0.00052 0.00032 -0.00043 0.00006 -0.00017 0.00006 -0.00010 -0.00001 -0.00011 -0.00004 0.00038 -0.00020 0.00002 -0.00001 -0.00001 -0.00006 0.00036 0.00004 -0.00004 0.00001 -0.00020 -0.00019 0.00005 0.00052 -0.00017 -0.00012 0.00006 0.00008 0.00032 -0.00012 -0.00022 0.00027 -0.00020 0.00020 -0.00025 -0.00012 0.00009 -0.00003 0.00014 -0.00038 0.00034 -0.00015 0.00009 0.00054 -0.00007 -0.00014 -0.00013 -0.00011 -0.00011 0.00007 -0.00009 0.00002 -0.00021 0.00021 0.00000 -0.00009 -0.00045 -0.00027 -0.00016 -0.00052 -0.00034 -0.00060 -0.00097 -0.00079 0.00092 0.00119 0.00109 0.00113 0.00141 0.00130 0.00099 0.00126 0.00116 0.00260 0.00276 0.00247 0.00251 0.00266 0.00237 0.00307 0.00322 0.00294 -0.00116 -0.00167 -0.00164 -0.00095 -0.00146 -0.00144 -0.00109 -0.00160 -0.00158 -0.00057 -0.00114 -0.00082 -0.00139 -0.00092 -0.00149 0.00157 0.00193 0.00197 0.00233 0.00218 0.00254 -0.00067 -0.00103 -0.00008 -0.00045 0.00076 0.00027 -0.00043 -0.00005 -0.00024 0.00000 -0.00020 0.00003 -0.00015 -0.00007 0.00033 -0.00023 -0.00003 -0.00008 -0.00009 -0.00010 0.00030 -0.00002 -0.00011 -0.00031 0.00016 -0.00042 0.00034 0.00027 -0.00007 -0.00019 -0.00016 0.00024 0.00025 0.00009 -0.00024 0.00030 -0.00003 -0.00008 -0.00019 0.00000 -0.00002 -0.00023 0.00058 -0.00041 0.00027 -0.00024 0.00005 0.00048 -0.00004 0.00010 -0.00023 -0.00021 -0.00014 0.00015 -0.00005 -0.00010 -0.00030 0.00028 0.00002 0.00046 0.00037 0.00061 0.00079 0.00070 0.00094 0.00054 0.00045 0.00069 0.00099 0.00105 0.00113 0.00076 0.00082 0.00090 0.00048 0.00054 0.00062 0.00383 0.00384 0.00371 0.00380 0.00381 0.00368 0.00429 0.00430 0.00417 -0.00203 -0.00263 -0.00279 -0.00219 -0.00279 -0.00294 -0.00227 -0.00287 -0.00303 -0.00078 -0.00126 -0.00074 -0.00123 -0.00088 -0.00136 0.00216 0.00237 0.00293 0.00314 0.00301 0.00322 -0.00072 -0.00093 -0.00022 -0.00044 2.92858 2.93145 2.91578 2.09984 2.92435 2.09699 2.09345 2.87121 2.09652 2.10285 2.87069 2.09545 2.10009 2.09285 2.09035 2.09126 2.56925 2.07771 2.07759 1.91447 1.95183 1.87694 1.94382 1.87893 1.89505 1.94761 1.89546 1.92193 1.90899 1.92181 1.86599 1.96824 1.91530 1.90777 1.91399 1.91215 1.84212 1.95272 1.92205 1.91946 1.91329 1.90925 1.84392 1.93101 1.94308 1.94419 1.88096 1.87965 1.88230 2.15197 2.04561 2.08560 2.14950 2.04706 2.08662 1.06576 -1.03985 -3.07764 -3.05183 1.12575 -0.91204 -0.97286 -3.07847 1.16693 -0.77307 -2.91235 1.35840 -2.94333 1.20057 -0.81186 1.26429 -0.87499 -2.88742 -1.02797 1.06321 -3.11822 1.12108 -3.07093 -0.96917 -3.09620 -1.00502 1.09673 -0.78787 -2.92037 1.33766 1.30980 -0.82270 -2.84785 -2.92773 1.22295 -0.80220 0.24837 -2.88960 2.38839 -0.74959 -1.88064 1.26457 0.24528 -2.89276 2.38278 -0.75526 -1.88611 1.25904 0.02773 -3.11749 -3.11756 0.02040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000037 0.006658 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.670267e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 2 3 5 8 4 9 10 6 11 12 7 13 14 15 16 17 7 18 19 1.5493 1.5511 1.5432 1.1112 1.5476 1.1097 1.1079 1.5194 1.1095 1.1128 1.5189 1.109 1.1113 1.1075 1.1062 1.1067 1.3594 1.0995 1.0995 -DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0002|-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 2 2 2 3 3 5 1 1 1 4 4 9 1 1 1 6 6 11 2 2 2 7 7 13 1 1 1 15 15 16 3 3 7 4 4 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 5 8 5 8 8 4 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 7 18 18 6 19 19 109.7085 111.8225 107.5645 111.3532 107.6394 108.5824 111.6012 108.6109 110.1046 109.3628 110.1063 106.927 112.7545 109.7404 109.312 109.6749 109.5582 105.5468 111.8959 110.0919 110.0005 109.6081 109.4059 105.646 110.6109 111.3326 111.388 107.7843 107.7082 107.8555 123.2902 117.2078 119.5016 123.1744 117.2717 119.5536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 5 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 9 9 9 10 10 10 1 1 11 11 12 12 2 2 13 13 14 14 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 9 10 4 9 10 4 9 10 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 7 13 14 7 13 14 7 13 14 7 18 7 18 7 18 6 19 6 19 6 19 4 19 4 61.0372 -59.6003 -176.3706 -174.9021 64.4604 -52.31 -55.7714 -176.4089 66.8207 -44.3503 -166.9255 77.7661 -168.6842 68.7406 -46.5678 72.4113 -50.1639 -165.4723 -59.1178 60.6972 -178.8736 64.0156 -176.1694 -55.7402 -177.6451 -57.83 62.5992 -45.0251 -167.1744 76.8022 75.1717 -46.9775 -163.001 -167.6163 70.2345 -45.789 14.2752 -165.4895 136.8871 -42.8776 -107.7025 72.5328 13.9297 -165.8788 136.3553 -43.4532 -108.2384 71.953 1.6298 -178.5658 -178.6106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:2.3,3.3/rA:19CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.534014 0.000000 1.539299 2.525014 0.000000 2.531260 1.531880 2.980037 0.000000 1.527226 2.524749 2.523148 3.886556 0.000000 2.536360 2.865406 1.500183 2.497969 3.861729 0.000000 2.870056 2.531479 2.498795 1.499189 4.340340 1.339944 0.000000 1.098911 2.147901 2.155497 2.749635 2.136365 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-0.54244 -0.29513 1.06010 2.34865 -0.13144 2.21560 -0.08528 2.03474 -0.61792 2.46985 -0.12585 0.02708 0.06577 0.05376 -0.01616 -0.00315 0.02621 -0.00014 -0.00035 -0.00011 -0.00043 -0.00004 -0.00001 -0.00011 0.03494 0.06293 0.00769 0.07434 -0.01532 0.06638 0.10840 0.16021 -0.04437 -0.03855 0.01340 -0.03623 -0.07930 0.12950 -0.05404 -0.03258 0.03310 0.08958 0.10651 0.00544 -0.00062 -0.04046 -0.02073 0.01301 0.01631 0.01974 0.02516 0.02877 -0.05586 -0.03526 0.04569 -0.00776 -0.00628 0.03681 0.03005 0.04661 -0.10241 -0.01760 -0.03307 0.01136 -0.03733 -0.08145 -0.04028 -0.03250 0.00390 0.02944 -0.03774 -0.12382 -0.07795 0.05631 0.02160 0.03777 0.02216 0.10301 -0.07700 0.05550 -0.06764 0.05416 0.00354 -0.00987 -0.22332 -0.11552 0.04313 0.21451 -0.01721 0.04594 0.03094 0.15884 0.10972 -0.04331 0.04275 0.10313 -0.09683 -1.02873 0.32847 0.38763 -0.16633 0.78302 0.09774 0.60144 0.02818 -0.00517 0.00733 0.00784 -0.00670 -0.00001 0.00565 0.00079 0.00181 0.00007 0.00256 -0.00005 0.00027 0.00115 -0.01551 0.00385 0.00081 0.00201 -0.01118 0.01055 0.02241 0.09879 -0.00718 -0.02379 0.00930 -0.04148 -0.07742 0.13592 -0.05797 -0.04673 0.05109 0.07966 0.09056 0.00531 0.01396 -0.03605 -0.31045 -0.08853 0.20178 0.09316 0.05445 0.90890 -0.58408 -0.49464 0.51429 -0.28605 0.19911 0.74521 0.38458 0.78164 -0.32749 0.07051 0.01949 0.31800 0.35222 -1.42002 -1.18238 -0.45727 0.65674 0.74853 0.09604 -0.92187 -0.37690 0.40221 0.25037 -0.28680 1.47450 1.31854 -0.36481 0.46147 -1.14326 2.31385 1.28143 1.50281 -1.67115 -1.51555 -0.14975 -0.89902 0.26013 -0.08984 -0.10356 -1.23933 -0.73828 0.08037 -0.53965 -0.30246 0.39822 2.81867 -1.31786 -0.79471 0.37665 -2.79433 0.09323 -1.89605 -0.14048 0.01246 -0.04002 -0.07096 0.01544 -0.00311 -0.02521 1 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.17430 0.81419 0.72570 0.52367 0.86435 0.85935 0.90458 -0.00337 0.02338 0.14464 1.17427 0.81423 0.72450 0.61465 0.86920 0.89582 0.90883 0.07818 0.16011 0.20003 1.17424 0.81419 0.72758 0.62680 0.87953 0.89529 0.91735 0.07250 0.14867 0.19854 1.17423 0.81422 0.72709 0.62071 0.87986 0.89469 0.92008 0.08006 0.14263 0.19636 1.17423 0.81428 0.72647 0.69418 0.88193 0.92231 0.91790 0.14659 0.23566 0.23182 1.17442 0.81416 0.75202 0.49456 0.89820 0.94161 0.76273 0.02959 0.09529 0.25275 1.17442 0.81418 0.75214 0.48979 0.93114 0.90814 0.76310 0.11308 -0.00578 0.25672 0.52146 0.25841 0.51774 0.27377 0.51963 0.27558 0.51754 0.27237 0.51517 0.27462 0.51746 0.27126 0.51622 0.27022 0.51512 0.27372 0.51584 0.26791 0.51579 0.26965 0.52202 0.27259 0.52199 0.27105 -0.2430 0.1885 -0.0805 0.3179 -44.4216 -42.7252 -45.0759 0.5273 0.1800 -0.2394 -0.3474 1.3490 -1.0017 0.5273 0.1800 -0.2394 18.0594 -4.9161 -0.3080 4.3441 -0.3854 -1.2107 -0.0875 0.6359 -1.0935 0.0026 -656.5905 -343.3890 -89.0134 -4.6174 4.6500 -8.3695 0.9861 -0.5226 -0.8869 -162.0538 -129.8888 -73.3694 0.5869 4.9595 3.3450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:2.3,3.3/rA:19CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.549337 0.000000 1.551114 2.535209 0.000000 2.561459 1.547630 3.024730 0.000000 1.543192 2.561144 2.555493 3.934504 0.000000 2.556853 2.872318 1.519365 2.532769 3.907907 0.000000 2.897890 2.540782 2.534539 1.518925 4.392845 1.359426 0.000000 1.111211 2.162024 2.164566 2.739004 2.170057 2.883737 3.088586 0.000000 2.174676 1.109682 2.751791 2.182965 2.827620 3.113835 2.913304 3.076445 0.000000 2.192707 1.107908 3.502230 2.191227 2.753429 3.937082 3.486786 2.543542 1.781784 0.000000 2.190782 3.489970 1.109511 3.940611 2.873465 2.162085 3.328783 2.431963 3.809326 4.346865 0.000000 2.187693 2.922794 1.112814 3.628224 2.692351 2.163063 3.174091 3.076745 2.704948 3.880225 1.769525 0.000000 3.511471 2.191846 3.935719 1.108984 4.743065 3.324054 2.160449 3.798321 2.442708 2.601507 4.927239 4.346504 0.000000 2.952855 2.192432 3.632601 1.111336 4.306397 3.172950 2.159612 2.701599 3.089937 2.446914 4.358457 4.426916 1.769091 0.000000 2.193482 2.812093 2.844048 4.273521 1.107531 4.176033 4.695770 3.097916 2.626912 3.068682 3.319311 2.532880 4.910252 4.862847 0.000000 2.201630 2.835138 3.524394 4.239613 1.106214 4.743338 4.998825 2.510808 3.231853 2.573698 3.852374 3.749209 4.971697 4.426334 1.788505 0.000000 2.202697 3.529662 2.789404 4.756212 1.106700 4.259251 4.979651 2.542909 3.827180 3.790400 2.666423 2.942913 5.659356 5.053928 1.788031 1.788644 0.000000 3.547577 3.963559 2.246094 3.525393 4.788728 1.099489 2.128147 3.811245 4.109330 5.035363 2.507870 2.678490 4.211842 4.109904 5.006332 5.699658 4.975308 0.000000 3.988939 3.535283 3.527081 2.246422 5.491670 2.128688 1.099472 4.082181 3.843384 4.399021 4.215860 4.112268 2.509891 2.672184 5.778008 6.077622 6.056904 2.443249 0.000000 4.3957395 2.2619468 1.6057159 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2188 LenP2D= 8269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.45D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.329879549321 -273.392427180585 -0.062547631264 -273.532308659961 -0.139881479376 -273.532773963282 -0.000465303321 -273.533540140388 -0.000766177106 -273.533544044139 -0.000003903751 -273.533554848889 -0.000010804750 -273.533490034333 0.000064814556 -273.533490210117 -0.000000175784 -273.533490210778 -0.000000000661 -273.533490225656 -0.000000014877 -273.533490225786 -0.000000000130 -273.533490225892 -0.000000000107 -273.533490225896 -0.000000000003 -273.533490226 14 2.723466868874e+02 -1.249636693322e+03 3.959923000620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10955650. IVT= 47916 IEndB= 47916 NGot= 13421772800 MDV= 13411754540 LenX= 13411754540 LenY= 13411745263 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.56087220e-02 7.41578178e-02 -3.16713868e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003065935 -0.000202659 0.006145755 0.002603291 -0.001244700 -0.001642075 0.001253919 0.001469349 -0.004103586 0.000501594 0.003047968 0.000807545 -0.001822916 0.000090952 -0.002842681 -0.002949217 -0.009398159 -0.000123006 0.006145065 0.007454738 0.000648955 0.002837942 0.000274011 -0.007192620 -0.001424824 -0.001848700 0.006824896 -0.004443278 0.005525465 -0.001728974 -0.003878103 -0.007078150 -0.002642866 -0.005977864 -0.002273800 0.007620559 0.005444035 0.006424257 0.002487626 0.001604764 0.005694916 -0.007590127 -0.000627661 -0.000508208 0.007382049 -0.004433740 0.005795049 -0.001880035 -0.004711178 -0.005797816 -0.002233485 0.003886838 -0.008369563 0.000478582 0.009057266 0.000945051 -0.000416514 0.009398159 0.004468961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -273.536648141095 -273.536708179167 -0.000060038072 -273.536707948286 0.000000230880 -273.536708527003 -0.000000578716 -273.536680662018 0.000027864985 -273.536680795934 -0.000000133916 -273.536680788978 0.000000006956 -273.536680800860 -0.000000011882 -273.536680802118 -0.000000001258 -273.536680802156 -0.000000000038 -273.536680802157 -0.000000000001 -273.536680802 11 2.719441313016e+02 -1.242713431028e+03 3.927746400829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10954849. IVT= 47916 IEndB= 47916 NGot= 13421772800 MDV= 13411754540 LenX= 13411754540 LenY= 13411745263 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= 4465 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 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 -9.894265 -9.889939 -9.888658 -9.888159 -9.887968 -9.883951 -9.876904 -0.749087 -0.681455 -0.660406 -0.599846 -0.546711 -0.510729 -0.452945 -0.425564 -0.387121 -0.381199 -0.366038 -0.344352 -0.336403 -0.322254 -0.318656 -0.307310 -0.270317 -0.261971 -0.256146 -0.200888 -0.005008 0.095017 0.100341 0.122935 0.124941 0.129183 0.136259 0.152545 0.156337 0.174926 0.180743 0.181986 0.193108 0.197167 0.208643 0.215703 0.226153 0.248255 0.266319 0.279590 0.293435 0.312905 0.318584 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1S|2S|18 H 1S|2S|19 H 1S|2S 1.17434 0.81421 0.72464 0.53756 0.85630 0.85246 0.89833 -0.00269 0.02224 0.14681 1.17431 0.81425 0.72339 0.62926 0.86201 0.88952 0.90061 0.08012 0.16023 0.19048 1.17429 0.81421 0.72559 0.64476 0.86962 0.88879 0.90878 0.07617 0.14951 0.19619 1.17428 0.81424 0.72508 0.64204 0.87204 0.88486 0.91145 0.08348 0.14400 0.19444 1.17427 0.81431 0.72461 0.70745 0.87393 0.91583 0.91135 0.14788 0.23845 0.22988 1.17446 0.81419 0.75202 0.51166 0.88809 0.93182 0.75785 0.02709 0.09052 0.25624 1.17446 0.81421 0.75211 0.50648 0.92213 0.89721 0.75783 0.11023 -0.00774 0.26092 0.51623 0.27334 0.51285 0.28534 0.51491 0.28625 0.51253 0.27951 0.50907 0.28819 0.51220 0.27944 0.51018 0.28068 0.51022 0.28265 0.51121 0.27428 0.51090 0.27700 0.51592 0.28556 0.51604 0.28353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.024189 -0.424177 -0.447911 -0.445913 -0.737958 -0.203951 -0.187838 0.210425 0.201810 0.198839 0.207954 0.202739 0.208355 0.209138 0.207136 0.214504 0.212094 0.198518 0.200425 0.00000 -9.86216504e-02 7.20006664e-02 -2.71655843e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2507 0.1830 -0.0690 0.3180 -44.2609 -42.7613 -45.4495 0.6370 0.0750 -0.3139 -0.1037 1.3959 -1.2923 0.6370 0.0750 -0.3139 17.4932 -5.0895 -0.1967 4.3781 -0.2484 -1.1997 -0.2633 0.6563 -1.1867 -0.0394 -669.5336 -348.8879 -91.4261 -5.2697 4.2884 -9.0336 1.2539 -1.0275 -0.8284 -164.6382 -133.5597 -75.4528 0.5870 4.8869 2.9323 0 -273.5366808 6.454E-9 7.764E-5 -0.0770648,1.0378378,-0.960773,0.4735928,0.0557413,-0.2333472 C01 [X(C7H12)] -0.0986217 0.0720007 -0.0271656 @ -0.000241245 -0.000166992 -0.000076152 0.000127356 0.000152546 0.000005546 0.000006592 -0.000071227 0.000056320 -0.000013962 0.000166213 0.000093260 0.000119658 -0.000004959 0.000002553 -0.000108208 -0.000185002 -0.000024531 0.000230255 0.000091239 -0.000058882 -0.000023582 0.000058915 0.000031567 -0.000037733 0.000006753 -0.000011128 0.000047245 -0.000036683 0.000048848 0.000023286 0.000057263 0.000006547 0.000016152 0.000003950 -0.000041144 -0.000012028 -0.000039043 -0.000084464 -0.000040482 -0.000044194 -0.000001116 -0.000044735 0.000024098 -0.000040218 -0.000005044 -0.000030888 0.000008771 -0.000007130 0.000026054 0.000043526 -0.000003236 0.000003685 -0.000001366 -0.000033161 -0.000011727 0.000042065 84.0749 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:2.3,3.3/rA:19CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000011572 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:2.3,3.3/rA:19CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1023.inp" -scrdir="/scratch/" chk=000011572-Freq.chk nprocshared=12 mem=21GB #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 000011572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000282 0.000078 0.012765 0.004495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 304.4579884650 94 216 94 27 27 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:2.3,3.3/rA:19CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.549337 0.000000 1.551114 2.535209 0.000000 2.561460 1.547630 3.024730 0.000000 1.543192 2.561144 2.555494 3.934505 0.000000 2.556854 2.872318 1.519364 2.532769 3.907907 0.000000 2.897890 2.540781 2.534538 1.518925 4.392845 1.359426 0.000000 1.111211 2.162024 2.164566 2.739004 2.170057 2.883737 3.088585 0.000000 2.174676 1.109682 2.751791 2.182966 2.827620 3.113834 2.913303 3.076445 0.000000 2.192707 1.107909 3.502230 2.191227 2.753429 3.937082 3.486786 2.543542 1.781784 0.000000 2.190781 3.489970 1.109511 3.940611 2.873466 2.162085 3.328783 2.431963 3.809325 4.346864 0.000000 2.187693 2.922793 1.112814 3.628225 2.692352 2.163063 3.174091 3.076746 2.704948 3.880225 1.769525 0.000000 3.511471 2.191846 3.935718 1.108984 4.743065 3.324054 2.160449 3.798320 2.442708 2.601507 4.927239 4.346504 0.000000 2.952855 2.192431 3.632601 1.111335 4.306396 3.172950 2.159612 2.701598 3.089936 2.446914 4.358456 4.426916 1.769090 0.000000 2.193482 2.812093 2.844048 4.273521 1.107531 4.176033 4.695770 3.097916 2.626912 3.068682 3.319311 2.532880 4.910251 4.862847 0.000000 2.201630 2.835138 3.524395 4.239614 1.106214 4.743339 4.998825 2.510808 3.231853 2.573698 3.852374 3.749210 4.971698 4.426333 1.788504 0.000000 2.202697 3.529663 2.789405 4.756213 1.106700 4.259251 4.979651 2.542910 3.827180 3.790400 2.666423 2.942914 5.659356 5.053927 1.788031 1.788644 0.000000 3.547577 3.963559 2.246093 3.525394 4.788729 1.099489 2.128148 3.811245 4.109330 5.035363 2.507870 2.678490 4.211842 4.109904 5.006332 5.699658 4.975309 0.000000 3.988939 3.535283 3.527080 2.246422 5.491670 2.128688 1.099473 4.082180 3.843383 4.399021 4.215860 4.112268 2.509892 2.672184 5.778008 6.077622 6.056905 2.443249 0.000000 C7H12 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 84.0749 AuxInfo=1/0/N:5,7,6,4,3,2,1/CRV:2.3,3.3/rA:19CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;; 4.3957400 2.2619467 1.6057160 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= 2211 NPrTT= 10914 LenC2= 2188 LenP2D= 8269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.45D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.347567762841 -273.404289731134 -0.056721968293 -273.535589170331 -0.131299439196 -273.535944140373 -0.000354970042 -273.536732243666 -0.000788103294 -273.536736261893 -0.000004018227 -273.536749631042 -0.000013369149 -273.536700270962 0.000049360081 -273.536700426495 -0.000000155533 -273.536700429545 -0.000000003050 -273.536700443770 -0.000000014225 -273.536700443904 -0.000000000135 -273.536700443913 -0.000000000009 -273.536700443913 0.000000000000 -273.536700444 14 2.719440254139e+02 -1.242713321250e+03 3.927746069275e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10953881. IVT= 46948 IEndB= 46948 NGot= 2818572288 MDV= 2808554996 LenX= 2808554996 LenY= 2808545719 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10952847. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.02D-15 1.67D-09 XBig12= 8.81D+01 5.27D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.02D-15 1.67D-09 XBig12= 1.09D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 3.02D-15 1.67D-09 XBig12= 3.05D-02 2.67D-02. 57 vectors produced by pass 3 Test12= 3.02D-15 1.67D-09 XBig12= 3.31D-06 2.22D-04. 21 vectors produced by pass 4 Test12= 3.02D-15 1.67D-09 XBig12= 2.06D-10 1.99D-06. 2 vectors produced by pass 5 Test12= 3.02D-15 1.67D-09 XBig12= 5.29D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 251 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.431 4.960 77.653 1.029 1.418 54.364 118.272 18.855 135.475 3.132 5.332 91.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285.600S 2017-04-17T02:45:57.000+02:00 -9.89427 -9.88994 -9.88866 -9.88816 -9.88797 -9.88396 -9.87691 -0.74909 -0.68145 -0.66041 -0.59985 -0.54671 -0.51073 -0.45295 -0.42557 -0.38712 -0.38120 -0.36604 -0.34435 -0.33640 -0.32226 -0.31866 -0.30731 -0.27032 -0.26197 -0.25615 -0.20088 -0.00501 0.09501 0.10034 0.12293 0.12494 0.12918 0.13626 0.15254 0.15634 0.17492 0.18074 0.18198 0.19311 0.19717 0.20864 0.21570 0.22615 0.24825 0.26631 0.27959 0.29343 0.31290 0.31858 0.32234 0.33291 0.35385 0.36364 0.37514 0.38520 0.40835 0.41508 0.43091 0.45252 0.46856 0.48716 0.50884 0.52739 0.58714 0.60215 0.67051 0.70022 0.74136 0.85831 0.91219 0.93567 0.96778 0.99595 1.00426 1.03824 1.06555 1.07443 1.11240 1.13464 1.16302 1.17656 1.19561 1.24763 1.32321 1.37014 1.46355 22.40292 22.54690 22.61018 22.64248 22.66683 22.67271 22.72744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.024252 -0.424277 -0.447888 -0.445890 -0.737977 -0.203939 -0.187835 0.210456 0.201847 0.198852 0.207958 0.202741 0.208362 0.209145 0.207149 0.214516 0.212100 0.198512 0.200418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.186204 -0.023577 -0.037189 -0.028383 -0.104212 -0.005427 0.012584 0.00000 9.58890882e-02 -7.56980883e-02 -2.72646408e-02 8.04314339e+01 4.95952161e+00 7.76525872e+01 1.02916465e+00 1.41784724e+00 5.43642870e+01 -22.2736 -16.1621 -2.0021 -0.0004 -0.0003 -0.0003 133.6121 189.6049 214.2909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 133.6024 189.6011 214.2897 297.7491 378.5032 406.1607 436.5419 498.9017 657.7510 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