Gaussian 09 GINC-KIMIK2030 CBGUSER 000136096 EM64L-G09RevD.01 10-Jul-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 116.1399 0 1 AuxInfo=1/0/N:5,6,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/rA:20SCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9065.inp" -scrdir="/scratch/" chk=000136096.chk nprocshared=4 mem=7GB #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 000136096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 7 8 4 5 7 9 4 6 8 10 11 12 6 13 14 15 16 17 18 19 20 1.902 1.9169 1.5419 1.5238 1.515 1.1083 1.5075 1.5735 1.5703 1.0945 1.095 1.0989 1.5718 1.0934 1.0966 1.0957 1.0944 1.0934 1.0952 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 11 2 2 2 6 6 13 3 3 3 5 5 15 1 1 1 2 2 17 1 1 1 3 3 19 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 5 7 9 7 9 9 6 8 10 8 10 10 3 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 3 19 20 19 20 20 101.9365 99.5682 108.0274 103.1463 149.1123 94.1994 92.8139 100.0055 107.7691 113.7178 114.9985 110.1431 109.9681 97.1685 115.9075 111.8858 114.2904 111.3472 106.2647 100.1262 112.2658 113.5856 111.2482 110.0499 109.3044 105.5497 110.667 111.5951 109.2695 111.4575 108.2873 107.1654 108.0924 106.9015 111.5512 113.5002 109.3652 118.8182 104.2512 107.058 108.3381 110.768 106.8582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 8 7 7 7 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 6 6 6 10 10 10 2 2 2 13 13 13 14 14 14 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 2 17 18 3 19 20 3 11 12 3 11 12 3 11 12 6 13 14 6 13 14 6 13 14 1 17 18 1 17 18 1 17 18 2 11 12 2 11 12 2 11 12 5 15 16 5 15 16 5 15 16 1 19 20 1 19 20 1 19 20 3 15 16 3 15 16 3 15 16 4.8636 -115.4923 126.8717 -27.7988 -148.4782 98.5104 61.3406 -177.1917 -55.1406 -104.6061 16.8615 138.9127 157.9805 -80.5518 41.4993 -44.3928 -162.4875 72.8642 108.8769 -9.2177 -133.8661 -148.4945 93.4108 -31.2376 54.2911 172.4197 -63.4911 -97.906 20.2226 144.3118 159.0921 -82.7792 41.31 -50.7368 -173.4133 66.1689 69.7378 -52.9387 -173.3565 -168.0888 69.2347 -51.1831 23.9282 -94.1757 145.1611 -91.1712 150.7248 30.0616 143.9129 25.8089 -94.8543 -10.0503 108.5279 -134.5713 100.4819 -140.9399 -24.0391 -134.5109 -15.9326 100.9681 12.9216 131.958 -108.4006 131.7652 -109.1984 10.443 -106.9365 12.1 131.7414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2926 NPrTT= 14064 LenC2= 2877 LenP2D= 10370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.81D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00372 0.01062 0.01254 0.02209 0.02611 0.03690 0.03854 0.04450 0.04683 0.04786 0.04837 0.05115 0.05369 0.05461 0.05521 0.05662 0.06169 0.06642 0.06839 0.07200 0.07396 0.07576 0.08517 0.08892 0.10348 0.10676 0.10716 0.11682 0.11998 0.14224 0.16958 0.17725 0.18471 0.20516 0.24535 0.25389 0.26145 0.27017 0.29672 0.30635 0.32081 0.33095 0.33641 0.33886 0.34170 0.34194 0.34239 0.34301 0.34349 0.34442 0.34499 0.34776 0.35226 RFO step: Lambda=-1.17551786D-06. 1 2 0.00102545 0.00000097 0.00008439 0.00008439 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.59122 3.59183 2.93508 2.95050 2.91937 2.09399 2.93455 2.95017 2.91867 2.09393 2.09066 2.09123 2.96449 2.08696 2.08991 2.09020 2.08699 2.08633 2.08775 2.08778 2.08609 1.72458 1.79591 1.93071 1.94577 1.96856 1.94563 1.87807 1.79516 1.93044 1.94646 1.97039 1.94523 1.87705 1.78792 1.97345 1.92146 1.97386 1.92064 1.88545 1.84728 1.94022 1.91940 1.94422 1.93357 1.87982 1.84746 1.91816 1.94165 1.93264 1.94553 1.87905 1.96831 1.81638 1.89559 1.94590 1.93415 1.89878 1.96875 1.89312 1.81744 1.93499 1.94656 1.89812 -0.73594 -2.84759 1.41496 0.73615 -1.41434 2.84953 0.74900 2.87905 -1.29353 -1.35786 0.77218 2.88280 2.83622 -1.31692 0.79369 -0.45722 -2.57078 1.63211 1.62350 -0.49006 -2.57035 -2.54453 1.62509 -0.45520 1.12545 -3.12162 -1.00385 -0.87526 1.16085 -3.00457 -3.02838 -0.99228 1.12549 -0.75084 -2.88061 1.29227 1.35761 -0.77215 -2.88246 -2.83749 1.31594 -0.79437 0.46235 -1.62532 2.57844 -1.61851 2.57700 0.49757 2.54985 0.46218 -1.61725 -1.12544 1.00159 3.11956 0.87528 3.00232 -1.16290 3.02836 -1.12779 0.99018 -0.00315 2.07498 -2.11673 2.10782 -2.09722 -0.00575 -2.08317 -0.00503 2.08644 0.00009 0.00001 0.00004 -0.00005 -0.00010 -0.00011 0.00010 -0.00015 0.00011 -0.00006 -0.00004 -0.00002 0.00005 0.00005 -0.00005 -0.00011 -0.00003 0.00000 -0.00004 -0.00005 0.00006 -0.00005 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00011 0.00001 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00010 0.00001 -0.00002 0.00008 0.00009 -0.00005 -0.00008 0.00003 -0.00004 0.00005 0.00005 0.00009 -0.00009 -0.00021 0.00009 0.00010 0.00006 0.00001 0.00002 -0.00007 0.00011 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00006 0.00001 0.00001 0.00007 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00007 0.00003 0.00000 -0.00004 0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00012 -0.00011 -0.00008 0.00001 -0.00002 0.00001 0.00011 0.00042 0.00035 -0.00019 0.00005 -0.00003 -0.00014 -0.00006 -0.00033 -0.00023 -0.00011 -0.00004 -0.00005 0.00041 0.00002 -0.00002 0.00002 -0.00004 -0.00008 -0.00002 0.00003 0.00017 -0.00039 0.00057 -0.00032 0.00034 -0.00035 -0.00025 0.00006 0.00067 -0.00065 -0.00004 0.00028 -0.00018 -0.00006 0.00005 -0.00017 0.00016 -0.00027 0.00022 0.00003 0.00044 -0.00171 0.00030 0.00001 0.00014 0.00067 0.00000 0.00003 -0.00106 0.00056 -0.00023 0.00071 0.00001 -0.00006 -0.00033 0.00012 0.00024 0.00003 0.00012 0.00030 -0.00044 -0.00125 0.00020 0.00106 0.00050 0.00039 0.00044 -0.00042 0.00059 -0.00052 -0.00102 -0.00140 -0.00137 -0.00078 -0.00116 -0.00113 -0.00085 -0.00123 -0.00120 0.00132 0.00175 0.00183 0.00108 0.00151 0.00159 0.00067 0.00110 0.00118 -0.00014 -0.00013 0.00018 -0.00039 -0.00039 -0.00007 0.00011 0.00011 0.00043 0.00011 0.00041 0.00041 0.00051 0.00081 0.00082 -0.00003 0.00027 0.00027 0.00070 0.00002 -0.00021 0.00092 0.00025 0.00001 0.00098 0.00031 0.00007 0.00010 -0.00014 0.00054 0.00067 0.00043 0.00111 0.00058 0.00034 0.00102 -0.00118 -0.00086 0.00028 -0.00275 -0.00243 -0.00129 -0.00183 -0.00150 -0.00036 0.00058 -0.00028 0.00017 0.00010 -0.00053 -0.00010 0.00048 -0.00018 0.00090 -0.00006 -0.00007 -0.00003 -0.00034 0.00015 -0.00019 -0.00040 -0.00006 0.00003 -0.00011 -0.00020 -0.00005 -0.00011 -0.00019 -0.00025 0.00050 0.00084 -0.00036 -0.00049 0.00002 0.00025 0.00000 -0.00085 0.00028 0.00028 -0.00013 -0.00005 0.00033 -0.00051 0.00057 -0.00016 0.00001 0.00023 -0.00049 -0.00015 0.00013 0.00025 0.00022 0.00070 -0.00073 0.00017 -0.00094 0.00058 -0.00040 -0.00003 -0.00074 0.00070 -0.00016 0.00065 -0.00022 0.00022 -0.00022 -0.00045 0.00065 0.00005 -0.00144 -0.00206 -0.00246 0.00047 0.00104 0.00100 0.00033 -0.00040 -0.00040 -0.00043 -0.00115 -0.00116 0.00003 -0.00069 -0.00070 -0.00092 -0.00088 -0.00102 -0.00092 -0.00087 -0.00102 -0.00123 -0.00118 -0.00132 0.00147 0.00164 0.00284 0.00136 0.00153 0.00272 0.00162 0.00179 0.00299 0.00029 0.00070 0.00085 -0.00057 -0.00016 -0.00001 -0.00005 0.00035 0.00050 -0.00080 -0.00150 -0.00222 -0.00069 -0.00139 -0.00210 -0.00065 -0.00135 -0.00207 0.00029 0.00009 0.00028 -0.00004 -0.00024 -0.00005 -0.00003 -0.00023 -0.00004 0.00104 0.00210 0.00232 0.00124 0.00230 0.00252 0.00155 0.00261 0.00283 0.00096 0.00005 0.00002 0.00015 -0.00061 -0.00024 0.00041 -0.00049 0.00073 -0.00017 -0.00011 -0.00007 0.00009 0.00018 -0.00021 -0.00038 -0.00009 -0.00006 -0.00013 -0.00016 0.00012 -0.00023 0.00021 -0.00049 0.00086 0.00054 -0.00054 -0.00051 0.00049 -0.00028 0.00001 -0.00049 0.00018 0.00010 -0.00016 -0.00015 0.00047 -0.00074 0.00080 -0.00015 0.00014 -0.00126 -0.00014 0.00009 0.00030 0.00084 -0.00013 0.00085 -0.00173 0.00076 -0.00102 0.00125 -0.00038 -0.00017 -0.00103 0.00087 -0.00002 0.00071 0.00010 0.00057 -0.00081 -0.00164 0.00076 0.00114 -0.00084 -0.00158 -0.00186 0.00004 0.00165 0.00050 -0.00074 -0.00181 -0.00177 -0.00124 -0.00232 -0.00228 -0.00084 -0.00191 -0.00187 0.00038 0.00090 0.00075 0.00018 0.00070 0.00055 -0.00049 0.00002 -0.00013 0.00138 0.00151 0.00301 0.00112 0.00124 0.00274 0.00182 0.00194 0.00344 0.00046 0.00113 0.00126 0.00002 0.00069 0.00082 -0.00004 0.00063 0.00076 -0.00016 -0.00144 -0.00245 0.00013 -0.00116 -0.00216 0.00023 -0.00106 -0.00207 0.00039 0.00001 0.00084 0.00052 0.00013 0.00096 0.00049 0.00011 0.00094 -0.00016 0.00119 0.00260 -0.00155 -0.00021 0.00120 -0.00024 0.00111 0.00252 3.59217 3.59187 2.93510 2.95065 2.91877 2.09375 2.93495 2.94967 2.91940 2.09376 2.09054 2.09115 2.96458 2.08714 2.08970 2.08982 2.08689 2.08628 2.08762 2.08761 2.08621 1.72436 1.79611 1.93021 1.94663 1.96910 1.94509 1.87756 1.79565 1.93016 1.94647 1.96989 1.94541 1.87714 1.78776 1.97331 1.92193 1.97312 1.92144 1.88530 1.84742 1.93896 1.91926 1.94430 1.93387 1.88066 1.84733 1.91901 1.93993 1.93341 1.94451 1.88029 1.96793 1.81621 1.89456 1.94677 1.93413 1.89950 1.96885 1.89370 1.81663 1.93335 1.94732 1.89926 -0.73678 -2.84918 1.41309 0.73619 -1.41268 2.85003 0.74827 2.87723 -1.29530 -1.35911 0.76986 2.88052 2.83538 -1.31884 0.79182 -0.45684 -2.56989 1.63286 1.62369 -0.48936 -2.56980 -2.54503 1.62512 -0.45532 1.12684 -3.12011 -1.00085 -0.87415 1.16209 -3.00183 -3.02657 -0.99034 1.12893 -0.75038 -2.87948 1.29353 1.35763 -0.77146 -2.88164 -2.83753 1.31656 -0.79361 0.46220 -1.62676 2.57599 -1.61838 2.57584 0.49541 2.55008 0.46112 -1.61932 -1.12505 1.00160 3.12040 0.87580 3.00245 -1.16193 3.02885 -1.12768 0.99111 -0.00331 2.07617 -2.11413 2.10627 -2.09743 -0.00455 -2.08340 -0.00392 2.08897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000052 0.004149 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.315964e-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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 7 8 4 5 7 9 4 6 8 10 11 12 6 13 14 15 16 17 18 19 20 1.9004 1.9007 1.5532 1.5613 1.5449 1.1081 1.5529 1.5612 1.5445 1.1081 1.1063 1.1066 1.5687 1.1044 1.1059 1.1061 1.1044 1.104 1.1048 1.1048 1.1039 -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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 11 2 2 2 6 6 13 3 3 3 5 5 15 1 1 1 2 2 17 1 1 1 3 3 19 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 5 7 9 7 9 9 6 8 10 8 10 10 3 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 2 17 18 17 18 18 3 19 20 19 20 20 98.8112 102.8979 110.6213 111.4842 112.7903 111.4765 107.6058 102.8552 110.6062 111.524 112.8948 111.4533 107.5468 102.4404 113.0704 110.0914 113.094 110.0446 108.0282 105.8412 111.1667 109.9737 111.3955 110.7853 107.7057 105.8514 109.9025 111.2486 110.7322 111.4708 107.6615 112.7756 104.0708 108.6096 111.4917 110.8185 108.7923 112.8011 108.4681 104.1315 110.8666 111.5296 108.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 8 7 7 7 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 6 6 6 10 10 10 2 2 2 13 13 13 14 14 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 2 17 18 3 19 20 3 11 12 3 11 12 3 11 12 6 13 14 6 13 14 6 13 14 1 17 18 1 17 18 1 17 18 2 11 12 2 11 12 2 11 12 5 15 16 5 15 16 5 15 16 1 19 20 1 19 20 1 19 20 3 15 16 3 15 16 3 15 -42.1662 -163.1551 81.071 42.1782 -81.0355 163.2662 42.9146 164.9571 -74.1135 -77.7998 44.2427 165.172 162.5033 -75.4541 45.4752 -26.1969 -147.2951 93.5133 93.0199 -28.0784 -147.27 -145.7909 93.1108 -26.0808 64.4838 -178.8559 -57.5165 -50.1488 66.5116 -172.1491 -173.5137 -56.8533 64.486 -43.02 -165.0465 74.0416 77.7853 -44.2412 -165.153 -162.5759 75.3976 -45.5143 26.4909 -93.1241 147.7335 -92.7338 147.6512 28.5087 146.0958 26.4808 -92.6616 -64.4832 57.3869 178.7375 50.1501 172.0203 -66.6291 173.5122 -64.6176 56.7329 -0.1807 118.8878 -121.2796 120.7694 -120.1621 -0.3295 -119.3567 -0.2881 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:5,6,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/rA:20SCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.759257 0.000000 3.007086 2.286943 0.000000 2.976926 1.541878 1.507518 0.000000 3.969515 1.523828 2.504537 2.341053 0.000000 3.963248 2.373803 1.573526 2.360694 1.571832 0.000000 1.901978 1.514978 3.199094 2.473529 2.929081 3.659192 0.000000 1.916919 2.782237 1.570336 2.486662 3.387396 2.651485 2.966522 0.000000 3.581332 1.108267 3.213014 2.093547 1.948754 3.173595 1.920486 3.849852 0.000000 3.811491 3.305247 1.094488 2.190399 3.389583 2.204547 4.206845 2.199485 4.122858 0.000000 2.772797 2.247632 2.197684 1.095024 3.369556 3.383668 2.554509 2.715401 2.636209 2.653770 0.000000 4.068188 2.201851 2.164779 1.098901 2.531256 2.631276 3.344784 3.467153 2.326318 2.505584 1.755194 0.000000 4.322108 2.186346 3.332576 3.329446 1.093373 2.216257 3.249808 3.894254 2.540869 4.259988 4.295646 3.614995 0.000000 4.875205 2.204979 3.143930 2.710141 1.096638 2.203450 3.652896 4.292377 2.123472 3.830116 3.723455 2.433761 1.786295 0.000000 4.962086 3.200090 2.212120 2.900790 2.192687 1.095677 4.602246 3.536453 3.788321 2.381672 3.921892 2.767512 2.868582 2.319620 0.000000 4.144140 3.044691 2.222873 3.275484 2.219638 1.094362 4.096138 2.742869 3.939843 2.793883 4.216022 3.697829 2.375660 3.001577 1.775001 0.000000 2.470751 2.169689 4.007206 3.445286 3.247982 4.163534 1.093373 3.637914 2.421029 5.071319 3.641168 4.256018 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.05389 -9.92456 -9.91195 -9.90254 -9.90013 -9.89984 -9.88675 -9.88161 -7.65488 -5.67840 -5.67359 -5.66361 -0.79134 -0.70230 -0.68811 -0.63390 -0.58990 -0.55844 -0.49550 -0.47690 -0.44350 -0.42715 -0.39997 -0.38505 -0.37058 -0.34671 -0.34235 -0.30949 -0.29596 -0.28687 -0.28108 -0.27101 -0.26356 -0.22231 -0.16926 0.01097 0.02532 0.05296 0.08628 0.10184 0.11129 0.12334 0.13686 0.14222 0.14619 0.15569 0.16334 0.17822 0.18731 0.19586 0.20994 0.21655 0.22726 0.23923 0.25157 0.26391 0.27963 0.30104 0.30823 0.31366 0.32048 0.33576 0.35077 0.35882 0.38282 0.41855 0.42450 0.43279 0.46124 0.46631 0.48181 0.50766 0.51795 0.53083 0.53925 0.56508 0.59245 0.65841 0.66694 0.69029 0.81277 0.83989 0.92960 0.94217 0.96324 0.99012 1.00906 1.02270 1.05246 1.09306 1.11177 1.13193 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|20 H 1S|2S 0.74104 1.22737 0.97753 1.00887 1.06801 0.85557 1.79425 1.78865 1.81242 0.21237 0.21271 0.20933 0.63609 0.57137 0.87171 0.57669 0.33062 0.96019 1.17424 0.81411 0.72448 0.49061 0.86266 0.90742 0.87891 -0.09679 0.13113 0.03534 1.17435 0.81413 0.72713 0.53809 0.83522 0.90496 0.86823 0.00282 0.13041 0.07452 1.17428 0.81414 0.72307 0.63220 0.92966 0.85805 0.88674 0.32398 0.09336 0.13091 1.17430 0.81418 0.72533 0.63230 0.85296 0.87450 0.93016 0.14106 0.12935 0.26796 1.17435 0.81418 0.72652 0.61929 0.89283 0.84630 0.90423 0.17598 0.10334 0.20531 1.17436 0.81409 0.71592 0.82582 0.84337 0.83373 0.95672 0.12799 0.17073 0.30905 1.17439 0.81416 0.71752 0.80195 0.82320 0.86191 0.93603 0.13595 0.19296 0.25968 0.51868 0.29277 0.52299 0.24066 0.51804 0.20007 0.52030 0.25872 0.51892 0.24757 0.51961 0.23511 0.52027 0.25809 0.51961 0.25885 0.51646 0.22061 0.51626 0.20821 0.51512 0.22340 0.51592 0.22665 2.4379 0.8077 -0.5528 2.6270 -62.9472 -53.1042 -57.5785 -1.8329 0.8074 -0.0503 -5.0706 4.7725 0.2981 -1.8329 0.8074 -0.0503 63.2846 2.5076 -5.0492 8.6542 9.8316 -7.5425 17.1188 2.4509 -2.3141 0.2565 -861.9578 -432.0621 -214.2394 -25.7702 12.6916 -10.5372 8.2901 17.0625 4.8141 -199.9168 -179.5490 -105.4612 1.1947 2.4638 -7.4757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:5,6,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/rA:20SCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.875962 0.000000 2.876365 2.421368 0.000000 3.314222 1.553179 1.552895 0.000000 3.199225 1.561337 2.497211 2.435721 0.000000 3.201891 2.497181 1.561163 2.434641 1.568740 0.000000 1.900390 1.544866 3.062201 2.547371 2.587093 3.351146 0.000000 1.900712 3.061475 1.544493 2.546599 3.349237 2.588203 2.886310 0.000000 3.834758 1.108091 3.406697 2.213795 2.220921 3.413499 2.156393 4.125218 0.000000 3.834580 3.407175 1.108062 2.214025 3.414663 2.220451 4.125840 2.155267 4.286576 0.000000 3.519107 2.232267 2.232306 1.106327 3.434766 3.434178 2.724499 2.724086 2.701156 2.701391 0.000000 4.373474 2.194964 2.194113 1.106629 2.781595 2.779126 3.494790 3.493660 2.472263 2.472072 1.790640 0.000000 3.044945 2.214191 3.262414 3.361271 1.104374 2.223648 2.654593 3.726503 2.799317 4.242706 4.250002 3.848888 0.000000 4.297963 2.200120 3.247721 2.964844 1.105934 2.217063 3.469673 4.340252 2.390909 3.978206 4.003280 2.903558 1.784834 0.000000 4.300925 3.243900 2.199165 2.959457 2.216501 1.106089 4.339697 3.471401 3.971822 2.390528 3.998453 2.895047 2.963267 2.352762 0.000000 3.055174 3.266723 2.215085 3.362856 2.224611 1.104387 3.734993 2.659941 4.245802 2.796923 4.252832 3.847369 2.375862 2.961181 1.784466 0.000000 2.418796 2.203466 4.007836 3.519417 2.910712 3.967945 1.104040 3.817920 2.490641 5.102992 3.771390 4.355783 2.602050 3.677161 4.942166 4.220811 0.000000 2.484359 2.195533 3.548910 2.782090 3.542146 4.194198 1.104791 3.238234 2.531285 4.490723 2.507121 3.720552 3.738062 4.338028 5.134609 4.653506 1.795916 0.000000 2.482681 3.547059 2.195822 2.781008 4.192065 3.543109 3.236085 1.104804 4.488960 2.531646 2.506043 3.719550 4.644500 5.135759 4.339080 3.743138 4.250037 3.207772 0.000000 2.419894 4.008002 2.203516 3.518884 3.967324 2.913630 3.818554 1.103914 5.103123 2.489102 3.770620 4.354774 4.213496 4.943646 3.682704 2.608352 4.628807 4.252326 1.795399 0.000000 2.4161519 1.7817370 1.5037293 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14064 LenC2= 2888 LenP2D= 10405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -671.274216336633 -671.301757897886 -0.027541561253 -671.459673747182 -0.157915849295 -671.461744207028 -0.002070459846 -671.464854585447 -0.003110378419 -671.464900373779 -0.000045788332 -671.464909765261 -0.000009391482 -671.464910132763 -0.000000367502 -671.465260557240 -0.000350424477 -671.465260891517 -0.000000334277 -671.465260880911 0.000000010606 -671.465260903612 -0.000000022701 -671.465260904311 -0.000000000700 -671.465260904342 -0.000000000030 -671.465260904341 0.000000000001 -671.465260904 15 6.692938447958e+02 -2.526497026963e+03 7.127406065678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21056459. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.59126509e-01 3.17759723e-01 -2.17496872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009807590 -0.008649236 0.001435324 0.013767912 0.077618004 -0.096746720 0.003318693 -0.002774370 0.011468384 -0.000817117 -0.001077804 -0.015546673 -0.013971884 -0.039491229 0.049280022 0.001605545 -0.003668128 0.003207294 -0.004057010 -0.025365753 0.048457166 0.008921461 -0.004767515 0.002077681 0.000340376 0.011870623 -0.010973619 -0.000305802 -0.007396610 -0.002140215 -0.007040524 0.000404060 0.000488021 0.006038239 0.001937758 -0.001030661 0.005600991 0.003260802 0.007521710 -0.004716839 0.005542732 -0.005123351 0.005570334 -0.005845127 -0.002091746 0.000771020 -0.003554715 0.006128850 -0.004978307 0.004459069 0.005930477 0.004442458 -0.000665191 -0.005577131 -0.006086527 -0.002604453 -0.002857525 0.001404573 0.000767084 0.006092712 0.096746720 0.020165203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.539000581750 -671.539024395495 -0.000023813745 -671.539024214868 0.000000180627 -671.539025030304 -0.000000815437 -671.539025064634 -0.000000034330 -671.539025066001 -0.000000001367 -671.539025066108 -0.000000000106 -671.539025066105 0.000000000003 -671.539025066110 -0.000000000005 -671.539025066 9 6.689081352496e+02 -2.533559157105e+03 7.165316626462e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21056878. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -88.060358 -9.915534 -9.915522 -9.904758 -9.904746 -9.890790 -9.886197 -9.886094 -7.661206 -5.684533 -5.680079 -5.669983 -0.776537 -0.688636 -0.685775 -0.635257 -0.577228 -0.551605 -0.493738 -0.474795 -0.439030 -0.409990 -0.398079 -0.379128 -0.357063 -0.341225 -0.340549 -0.311394 -0.293708 -0.289315 -0.281508 -0.270389 -0.265409 -0.245683 -0.176361 0.018710 0.030983 0.087901 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1.847198 1.903035 2.084213 1.114042 1.067400 1.027034 1.205921 1.015120 1.044703 1.200289 1.352901 1.156901 1.374082 1.388022 1.359982 1.326931 1.226934 1.405093 1.239125 1.255962 1.521318 1.353238 1.247773 1.462168 1.362046 1.351516 1.401967 1.473950 1.633269 1.434515 1.405962 1.225814 2.281249 3.107735 2.297414 2.244860 2.109590 2.366761 2.464170 1.621635 1.991575 2.559710 1.913202 1.397594 2.614832 2.519289 2.142209 2.950988 3.060953 2.919278 3.232749 3.020804 3.159368 3.103492 2.713329 2.665057 2.710313 3.049799 2.650731 2.719854 2.711088 2.814428 2.704028 2.796411 2.736879 2.932394 13.875464 13.864368 13.878686 29.736734 57.420393 57.409802 57.405198 57.407257 57.397141 57.365489 57.373322 495.223904 6.689081352496D+02 PT1634.100S 2017-07-10T22:05:11.000+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 S C C C C C C C H H H H H H H H H H H H 0.145208 0.077894 -0.069871 -0.566385 -0.542110 -0.462328 -0.771774 -0.717764 0.188548 0.236350 0.281890 0.220977 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-0.03618 0.25969 0.00389 0.33165 -0.41885 0.50750 -1.26316 -0.12419 -0.24061 0.00185 0.83113 -0.04866 0.24961 -0.51962 1.25903 -0.52667 0.11365 0.82692 0.72898 0.33727 0.54752 -1.78073 -0.80197 -0.68800 0.11232 0.42013 -0.80275 0.62283 0.82956 -0.93380 0.86348 0.52693 -0.67140 1.14026 -2.47820 -0.17189 0.60373 0.58256 0.10844 -0.42829 -0.57176 0.09563 0.00877 -0.13053 -0.13670 -0.07717 0.07039 0.08460 0.03740 0.08180 -0.04824 -0.01457 -0.02657 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|20 H 1S|2S 0.74104 1.22735 0.97780 1.00830 1.07130 0.85852 1.80886 1.78861 1.79765 0.20986 0.21267 0.21179 0.82611 0.57123 0.68039 0.90541 0.31765 0.62833 1.17438 0.81415 0.72603 0.54947 0.84481 0.89286 0.86044 0.00981 0.15849 0.05501 1.17438 0.81415 0.72605 0.54925 0.84723 0.89369 0.85750 0.03644 0.14126 0.04493 1.17433 0.81419 0.72404 0.63659 0.91836 0.84770 0.88286 0.25332 0.06133 0.12991 1.17433 0.81424 0.72465 0.63137 0.88508 0.85958 0.89953 0.16518 0.12293 0.15829 1.17433 0.81424 0.72467 0.63141 0.89444 0.84709 0.90255 0.18430 0.09885 0.16304 1.17438 0.81417 0.71739 0.78543 0.90044 0.84071 0.88293 0.19015 0.19904 0.22674 1.17438 0.81417 0.71741 0.78547 0.88504 0.84718 0.89193 0.19374 0.18830 0.23374 0.51692 0.25756 0.51693 0.25754 0.51453 0.26961 0.51545 0.26736 0.51330 0.26867 0.51653 0.26508 0.51646 0.26556 0.51331 0.26899 0.51175 0.22344 0.51176 0.23684 0.51174 0.23675 0.51181 0.22339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S C C C C C C C H H H H H H H H H H H H 0.157110 -0.085462 -0.084896 -0.442617 -0.435189 -0.434923 -0.731371 -0.731357 0.225519 0.225528 0.215860 0.217187 0.218027 0.218390 0.217981 0.217701 0.264802 0.251397 0.251508 0.264804 0.00000 4.95813231e-01 4.91135057e-02 -6.90279443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2602 0.1248 -1.7545 2.1638 -59.7544 -53.2068 -59.6825 -0.8833 2.5200 0.1087 -2.2065 4.3411 -2.1346 -0.8833 2.5200 0.1087 24.1858 -3.5428 -44.4025 1.3959 1.4016 -21.7979 7.9977 -0.7888 -10.1860 -1.4737 -583.4459 -435.7571 -390.3495 -10.2746 74.7746 -7.0511 7.8400 70.8019 9.6460 -164.9594 -162.8478 -130.3517 6.1952 15.8379 -3.3464 0 -671.5390251 3.089E-9 1.047E-4 -1.6404509,3.2274924,-1.5870415,-0.6566795,1.8735425,0.0808394 C01 [X(C7H12S1)] 0.4958132 0.0491135 -0.6902794 @ -0.000087419 -0.000061522 0.000082592 -0.000080565 0.000060721 -0.000008277 0.000108158 -0.000082754 0.000032193 0.000024967 0.000088551 -0.000065803 0.000211059 0.000039040 0.000004675 0.000320926 -0.000162606 -0.000120424 0.000132177 0.000242874 -0.000158190 -0.000163969 -0.000150968 0.000083290 -0.000014833 -0.000042015 0.000135995 0.000024247 0.000064383 0.000042846 0.000030790 -0.000032237 0.000056057 -0.000059041 0.000001312 -0.000048622 -0.000182398 0.000021309 0.000000142 -0.000053563 -0.000043193 -0.000046092 -0.000118956 0.000023810 0.000017668 -0.000253015 0.000053228 -0.000041443 0.000000553 -0.000024020 0.000011857 0.000025739 -0.000134169 0.000005097 0.000152445 0.000098239 -0.000119846 -0.000017304 0.000040016 0.000136283 116.1399 AuxInfo=1/0/N:5,6,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/rA:20SCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000136096 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.1399 0 1 AuxInfo=1/0/N:5,6,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/rA:20SCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25062.inp" -scrdir="/scratch/" chk=000136096-Freq.chk nprocshared=4 mem=3GB #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 000136096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000394 0.000110 0.012566 0.003232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.340511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 476.5803135176 112 252 112 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:5,6,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/rA:20SCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.875963 0.000000 2.876366 2.421368 0.000000 3.314223 1.553178 1.552895 0.000000 3.199225 1.561337 2.497212 2.435721 0.000000 3.201892 2.497182 1.561163 2.434641 1.568740 0.000000 1.900390 1.544866 3.062200 2.547370 2.587092 3.351146 0.000000 1.900712 3.061475 1.544493 2.546599 3.349237 2.588203 2.886309 0.000000 3.834758 1.108091 3.406696 2.213794 2.220920 3.413499 2.156393 4.125217 0.000000 3.834579 3.407174 1.108061 2.214025 3.414663 2.220450 4.125839 2.155267 4.286575 0.000000 3.519108 2.232267 2.232306 1.106328 3.434766 3.434179 2.724498 2.724086 2.701156 2.701391 0.000000 4.373474 2.194964 2.194113 1.106629 2.781595 2.779126 3.494790 3.493660 2.472262 2.472072 1.790640 0.000000 3.044945 2.214191 3.262414 3.361271 1.104374 2.223648 2.654593 3.726502 2.799317 4.242705 4.250002 3.848888 0.000000 4.297963 2.200120 3.247721 2.964844 1.105934 2.217063 3.469672 4.340252 2.390909 3.978206 4.003280 2.903558 1.784834 0.000000 4.300925 3.243900 2.199165 2.959457 2.216501 1.106088 4.339696 3.471401 3.971822 2.390527 3.998453 2.895047 2.963267 2.352762 0.000000 3.055173 3.266723 2.215085 3.362857 2.224612 1.104388 3.734993 2.659940 4.245803 2.796922 4.252833 3.847370 2.375862 2.961181 1.784467 0.000000 2.418797 2.203466 4.007836 3.519417 2.910712 3.967945 1.104041 3.817921 2.490642 5.102992 3.771390 4.355783 2.602051 3.677161 4.942166 4.220811 0.000000 2.484360 2.195533 3.548910 2.782089 3.542146 4.194199 1.104791 3.238233 2.531285 4.490722 2.507120 3.720552 3.738062 4.338028 5.134609 4.653506 1.795916 0.000000 2.482681 3.547059 2.195823 2.781009 4.192065 3.543109 3.236085 1.104805 4.488960 2.531645 2.506043 3.719551 4.644500 5.135759 4.339081 3.743138 4.250038 3.207772 0.000000 2.419894 4.008003 2.203516 3.518885 3.967324 2.913630 3.818554 1.103914 5.103123 2.489101 3.770621 4.354774 4.213496 4.943646 3.682704 2.608351 4.628808 4.252325 1.795400 0.000000 C7H12S 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 0 116.1399 AuxInfo=1/0/N:5,6,4,7,8,2,3,1/E:(1,2)(4,5)(6,7)/rA:20SCCCCCCCHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s1s2;s1s3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.4161521 1.7817367 1.5037290 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= 2926 NPrTT= 14064 LenC2= 2888 LenP2D= 10405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -671.350318339056 -671.380404707255 -0.030086368200 -671.535535738380 -0.155131031125 -671.536627762924 -0.001092024543 -671.539032935717 -0.002405172794 -671.539067235507 -0.000034299790 -671.539071099970 -0.000003864463 -671.539010567331 0.000060532639 -671.539011157976 -0.000000590645 -671.539011159639 -0.000000001663 -671.539011204061 -0.000000044422 -671.539011205901 -0.000000001841 -671.539011206030 -0.000000000129 -671.539011206059 -0.000000000029 -671.539011206060 0.000000000000 -671.539011206 15 6.689081182149e+02 -2.533559020721e+03 7.165315777827e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21057066. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21056200. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 1.00D+02 4.44D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 8.52D+00 9.50D-01. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 5.54D-02 3.80D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 1.50D-05 6.78D-04. 28 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 7.04D-10 3.80D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 2.48D-14 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 271 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.211 0.019 90.300 2.429 -0.009 75.850 137.392 0.049 157.910 11.953 -0.029 127.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT458.800S 2017-07-10T22:07:12.000+02:00 -88.06035 -9.91554 -9.91552 -9.90476 -9.90475 -9.89080 -9.88620 -9.88610 -7.66120 -5.68453 -5.68008 -5.66998 -0.77654 -0.68864 -0.68578 -0.63525 -0.57723 -0.55161 -0.49374 -0.47480 -0.43903 -0.41001 -0.39808 -0.37913 -0.35707 -0.34122 -0.34055 -0.31140 -0.29371 -0.28931 -0.28151 -0.27039 -0.26541 -0.24568 -0.17634 0.01871 0.03099 0.08790 0.09989 0.10507 0.11096 0.12510 0.12531 0.13676 0.14968 0.15858 0.16397 0.17578 0.18240 0.19350 0.19678 0.20523 0.24566 0.25456 0.26265 0.28671 0.29046 0.30459 0.30840 0.31772 0.31919 0.33502 0.34872 0.35717 0.37001 0.38718 0.42526 0.43802 0.44316 0.45993 0.46861 0.47664 0.48737 0.51607 0.53509 0.57743 0.57962 0.64193 0.65855 0.71274 0.71456 0.84422 0.94217 0.95765 0.97426 0.97546 1.02337 1.03887 1.06373 1.10418 1.10609 1.12671 1.15794 1.16979 1.18510 1.23157 1.29428 1.31446 1.34679 1.47817 5.16328 5.18872 5.24039 7.46151 22.45281 22.55674 22.58934 22.63838 22.66248 22.66997 22.68276 191.70497 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 S C C C C C C C H H H H H H H H H H H H 0.157226 -0.085423 -0.084905 -0.442803 -0.435180 -0.434812 -0.731493 -0.731433 0.225543 0.225554 0.215876 0.217258 0.218005 0.218393 0.217967 0.217671 0.264818 0.251409 0.251509 0.264820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S C C C C C C C 0.157226 0.140120 0.140649 -0.009669 0.001219 0.000825 -0.215266 -0.215105 0.00000 7.46193820e-01 -1.41151813e-04 4.09642852e-01 8.42107496e+01 1.87399278e-02 9.03001087e+01 2.42851526e+00 -8.99407459e-03 7.58504019e+01 -35.0423 -18.4026 -8.0621 -0.0015 0.0009 0.0015 133.3559 149.9266 286.0065 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 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 132.9891 149.8987 286.0039 317.4597 391.1023 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