Gaussian 09 GINC-KIMIK2122 CBGUSER 000117039 EM64L-G09RevD.01 28-Aug-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 192.19279999999992 0 1 AuxInfo=1/0/N:11,12,8,14,4,6,3,7,10,9,5,13,2,1/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,13.1/rA:34SO1CCC3C3C3CC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10203.inp" -scrdir="/scratch/" chk=000117039.chk nprocshared=8 mem=21GB #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 000117039 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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 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 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 10 13 13 4 5 15 16 6 17 18 7 8 9 19 10 20 21 22 23 11 12 24 25 26 27 28 29 30 31 14 32 33 34 1.813 1.7622 1.225 1.5346 1.5177 1.0977 1.0977 1.5045 1.0956 1.0971 1.3478 1.504 1.3465 1.0894 1.4967 1.0898 1.0952 1.0932 1.0942 1.5021 1.5058 1.0954 1.0946 1.0946 1.0947 1.095 1.0958 1.0918 1.0952 1.5024 1.0935 1.0936 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 10 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 9 5 5 10 5 5 5 21 21 22 6 6 11 1 1 1 7 7 24 9 9 9 26 26 27 9 9 9 29 29 30 1 1 2 13 13 13 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 9 19 19 10 20 20 21 22 23 22 23 23 11 12 12 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 14 14 32 33 34 33 34 34 100.2483 113.821 108.7337 109.1402 108.3879 110.7527 105.6632 112.4694 109.5519 110.4005 111.1096 108.3466 104.6744 119.9205 115.3216 124.7557 128.1373 114.6009 117.2615 127.91 117.9339 114.1513 110.1975 112.8961 110.7501 106.8092 108.5398 107.4656 125.4066 120.3176 114.2735 109.8535 109.622 110.0015 109.0809 111.1213 107.109 110.4128 110.4732 111.5367 108.7219 107.8037 107.7859 109.782 114.7058 109.8788 106.4135 108.0681 107.7473 123.4629 113.4885 123.0486 110.2889 110.2947 109.2514 110.2884 108.3363 108.3269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 17 17 18 18 3 3 8 8 3 3 3 7 7 7 4 4 19 19 5 5 5 20 20 20 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 7 24 25 2 14 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 9 19 9 19 9 19 10 20 10 20 21 22 23 21 22 23 11 12 11 12 1 24 25 1 24 25 26 27 28 26 27 28 29 30 31 29 30 31 32 33 34 32 33 34 179.993 -60.1579 57.368 -0.0753 179.9992 -58.5877 177.324 62.5592 -179.5076 56.4041 -58.3607 65.6912 -58.3971 -173.1619 118.3646 -62.1577 -120.5224 58.9553 -5.0416 174.4361 -89.0137 90.8001 34.2077 -145.9785 148.6714 -31.5149 178.5775 -0.5648 -0.8478 -179.9901 -49.6102 -168.9412 70.5007 129.8388 10.5078 -110.0503 179.9969 0.5717 0.1873 -179.2378 -87.764 152.0578 34.1963 91.4056 -28.7726 -146.6341 120.7076 -118.9931 0.8663 -59.8368 60.4625 -179.6781 127.585 7.8482 -113.695 -51.901 -171.6378 66.8189 61.1402 -60.9237 -179.8877 -118.7856 119.1504 0.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 204 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 34 34 34 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= 8256 NPrTT= 40256 LenC2= 7251 LenP2D= 23002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.67D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00100 0.00223 0.00329 0.00367 0.00664 0.00699 0.00720 0.00761 0.01265 0.01362 0.01584 0.01661 0.02035 0.02815 0.02899 0.03953 0.04049 0.04187 0.05356 0.05456 0.05609 0.06620 0.06902 0.06926 0.07073 0.07233 0.07291 0.07324 0.07326 0.07430 0.09306 0.09505 0.10564 0.12904 0.13029 0.14582 0.15273 0.15729 0.15993 0.16000 0.16001 0.16004 0.16010 0.16017 0.16052 0.16067 0.16106 0.16146 0.16316 0.16386 0.16430 0.21119 0.21601 0.22213 0.22447 0.23173 0.23479 0.25055 0.25205 0.25383 0.25671 0.26609 0.29209 0.29406 0.30587 0.31610 0.31953 0.32031 0.32168 0.32514 0.33282 0.33788 0.33949 0.34036 0.34087 0.34182 0.34218 0.34232 0.34277 0.34284 0.34311 0.34349 0.34366 0.34393 0.34457 0.34500 0.34538 0.34747 0.34852 0.35084 0.36378 0.38062 0.55689 0.58400 0.95185 RFO step: Lambda=-9.21633525D-09. 1 2 0.00146668 0.00000087 0.00000076 0.00000001 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 R32 R33 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 A56 A57 A58 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 3.63836 3.52225 2.36425 2.95542 2.88187 2.09948 2.09005 2.86285 2.08876 2.09887 2.58406 2.87066 2.57936 2.08104 2.83168 2.07727 2.09232 2.08260 2.09347 2.87548 2.87126 2.09050 2.07737 2.09495 2.09493 2.08579 2.09422 2.08266 2.09492 2.86983 2.08757 2.08714 2.08099 1.73620 2.00013 1.87853 1.89636 1.89704 1.91576 1.87158 1.97070 1.88951 1.89543 1.93854 1.91575 1.84942 2.09529 2.01824 2.16965 2.23550 1.99870 2.04896 2.22040 2.06050 2.00228 1.92377 1.97440 1.94139 1.88113 1.86025 1.87815 2.10671 2.17959 1.99687 1.94472 1.79538 1.84629 1.95829 1.99240 1.91347 1.93881 1.93776 1.95169 1.85925 1.88683 1.88594 1.92969 1.97697 1.92933 1.88496 1.85841 1.87975 2.14722 1.96084 2.17513 1.92372 1.92575 1.91379 1.87640 1.91079 1.91300 -2.03764 0.06370 2.07097 -0.01440 3.12617 -1.11209 3.01737 1.01683 3.05886 0.90514 -1.09539 1.03758 -1.11614 -3.11668 2.04560 -1.09838 -2.13557 1.00363 -0.09361 3.04559 -2.26774 0.86480 -0.14140 2.99114 1.89798 -1.25267 -3.12623 0.01077 0.01797 -3.12822 -0.82817 -2.93555 1.23133 2.31092 0.20354 -1.91277 3.13829 -0.00902 0.00598 -3.14133 -1.91795 2.36261 0.17211 1.22810 -0.77452 -2.96502 2.11458 -2.10303 0.00484 -1.02187 1.04372 -3.13160 2.18461 0.06624 -2.04514 -0.96238 -3.08076 1.09105 1.06093 -1.00879 -3.11754 -2.08170 2.13176 0.02302 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0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00007 0.00004 -0.00001 -0.00008 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00006 -0.00005 0.00007 0.00002 -0.00001 -0.00006 0.00003 -0.00034 -0.00030 -0.00035 0.00016 0.00025 0.00023 0.00023 0.00022 0.00018 0.00018 0.00016 0.00021 0.00021 0.00020 0.00045 0.00018 0.00051 0.00024 0.00046 0.00020 -0.00007 -0.00008 -0.00005 -0.00007 -0.00005 -0.00007 -0.00025 -0.00012 0.00004 0.00016 0.00012 0.00013 0.00014 -0.00016 -0.00015 -0.00013 -0.00005 -0.00004 -0.00004 -0.00003 0.00013 0.00010 0.00018 0.00001 -0.00002 0.00006 0.00027 0.00028 0.00027 0.00026 0.00027 0.00026 0.00058 0.00057 0.00060 0.00059 0.00058 0.00060 0.00127 0.00127 0.00118 0.00136 0.00136 0.00127 -0.00016 0.00017 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00008 0.00003 0.00000 -0.00001 -0.00004 0.00006 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00008 -0.00001 0.00000 0.00008 -0.00007 -0.00006 0.00005 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00007 0.00002 0.00003 -0.00009 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 0.00005 0.00002 -0.00007 0.00012 0.00001 -0.00008 -0.00006 0.00008 0.00005 0.00000 0.00002 0.00005 0.00025 0.00012 0.00015 0.00017 0.00009 0.00012 0.00014 0.00011 0.00014 0.00016 0.00113 0.00077 0.00115 0.00080 0.00113 0.00078 -0.00022 -0.00027 -0.00025 -0.00031 -0.00021 -0.00027 -0.00022 -0.00020 0.00016 0.00018 0.00013 0.00017 0.00013 -0.00023 -0.00019 -0.00024 -0.00010 -0.00016 -0.00005 -0.00010 0.00015 0.00013 0.00023 0.00013 0.00011 0.00021 0.00047 0.00046 0.00044 0.00052 0.00050 0.00049 0.00122 0.00119 0.00123 0.00117 0.00114 0.00118 0.00173 0.00180 0.00161 0.00193 0.00200 0.00181 3.63820 3.52242 2.36428 2.95544 2.88185 2.09950 2.09005 2.86284 2.08876 2.09885 2.58405 2.87065 2.57938 2.08104 2.83171 2.07727 2.09234 2.08259 2.09346 2.87551 2.87121 2.09051 2.07738 2.09495 2.09493 2.08579 2.09422 2.08267 2.09493 2.86975 2.08760 2.08714 2.08098 1.73616 2.00019 1.87852 1.89634 1.89704 1.91574 1.87158 1.97065 1.88951 1.89542 1.93854 1.91583 1.84942 2.09529 2.01831 2.16958 2.23544 1.99874 2.04897 2.22042 2.06052 2.00224 1.92377 1.97436 1.94144 1.88112 1.86022 1.87818 2.10668 2.17958 1.99691 1.94480 1.79540 1.84632 1.95820 1.99238 1.91347 1.93883 1.93775 1.95167 1.85924 1.88685 1.88595 1.92974 1.97697 1.92933 1.88495 1.85839 1.87972 2.14715 1.96089 2.17515 1.92365 1.92587 1.91380 1.87632 1.91073 1.91309 -2.03759 0.06371 2.07099 -0.01434 3.12642 -1.11198 3.01752 1.01700 3.05895 0.90526 -1.09526 1.03769 -1.11600 -3.11652 2.04673 -1.09761 -2.13442 1.00443 -0.09248 3.04637 -2.26796 0.86452 -0.14165 2.99083 1.89777 -1.25293 -3.12646 0.01056 0.01813 -3.12804 -0.82804 -2.93537 1.23146 2.31068 0.20335 -1.91301 3.13819 -0.00918 0.00593 -3.14143 -1.91780 2.36274 0.17234 1.22824 -0.77441 -2.96481 2.11504 -2.10257 0.00528 -1.02135 1.04422 -3.13111 2.18583 0.06742 -2.04392 -0.96121 -3.07962 1.09223 1.06266 -1.00699 -3.11592 -2.07978 2.13376 0.02483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.006782 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.093466e-08 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 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 10 13 13 4 5 15 16 6 17 18 7 8 9 19 10 20 21 22 23 11 12 24 25 26 27 28 29 30 31 14 32 33 34 1.9253 1.8639 1.2511 1.5639 1.525 1.111 1.106 1.515 1.1053 1.1107 1.3674 1.5191 1.3649 1.1012 1.4985 1.0992 1.1072 1.1021 1.1078 1.5216 1.5194 1.1062 1.0993 1.1086 1.1086 1.1038 1.1082 1.1021 1.1086 1.5186 1.1047 1.1045 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 4 4 4 5 5 15 3 3 3 6 6 17 3 3 7 4 4 9 5 5 10 5 5 5 21 21 22 6 6 11 1 1 1 7 7 24 9 9 9 26 26 27 9 9 9 29 29 30 1 1 2 13 13 13 32 32 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 8 8 9 19 19 10 20 20 21 22 23 22 23 23 11 12 12 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 14 14 32 33 34 33 34 34 99.4767 114.5991 107.6317 108.6533 108.6926 109.7651 107.2339 112.9128 108.261 108.6004 111.0699 109.7643 105.9642 120.0515 115.6364 124.312 128.0844 114.5168 117.3969 127.2198 118.0577 114.7221 110.2239 113.1251 111.2335 107.7807 106.5847 107.6099 120.7058 124.8811 114.4124 111.4243 102.8677 105.7847 112.2017 114.1563 109.6339 111.0859 111.0254 111.8236 106.5274 108.1074 108.0566 110.5628 113.2722 110.5422 108.0001 106.4792 107.7018 123.0268 112.3476 124.6256 110.2212 110.3373 109.6523 107.51 109.4804 109.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 13 13 13 10 10 5 5 5 15 15 15 16 16 16 4 4 15 15 16 16 3 3 17 17 18 18 3 3 8 8 3 3 3 7 7 7 4 4 19 19 5 5 5 20 20 20 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 10 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 7 24 25 2 14 6 17 18 6 17 18 6 17 18 7 8 7 8 7 8 9 19 9 19 9 19 10 20 10 20 21 22 23 21 22 23 11 12 11 12 1 24 25 1 24 25 26 27 28 26 27 28 29 30 31 29 30 31 32 33 34 32 33 -116.7484 3.65 118.6581 -0.825 179.1165 -63.7182 172.8825 58.2603 175.26 51.8607 -62.7615 59.4491 -63.9502 -178.5724 117.2043 -62.9327 -122.3594 57.5036 -5.3634 174.4996 -129.9319 49.5492 -8.1016 171.3795 108.7464 -71.7725 -179.1199 0.6168 1.0296 -179.2336 -47.4506 -168.1944 70.55 132.4058 11.6621 -109.5935 179.811 -0.5167 0.3427 -179.985 -109.8906 135.3675 9.8612 70.3652 -44.3768 -169.883 121.1562 -120.4946 0.2773 -58.5486 59.8006 -179.4274 125.169 3.795 -117.178 -55.1404 -176.5144 62.5125 60.7868 -57.7995 -178.6217 -119.2728 122.1409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 192.19279999999992 AuxInfo=1/0/N:11,12,8,14,4,6,3,7,10,9,5,13,2,1/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,13.1/rA:34SO1CCC3C3C3CC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.643181 0.000000 4.811719 6.733601 0.000000 6.081501 7.682400 1.534610 0.000000 3.541717 5.286992 1.517662 2.557267 0.000000 6.322644 7.490962 2.526559 1.504533 3.043176 0.000000 2.714815 4.355083 2.481993 3.576048 1.347762 3.660574 0.000000 3.885271 5.348379 2.552971 3.125481 1.503965 3.707959 2.527737 0.000000 7.031942 8.105527 3.409135 2.564886 4.031845 1.346464 4.331202 4.930767 0.000000 1.813011 2.863476 3.921365 4.918536 2.556437 4.830095 1.496696 3.125274 5.478275 0.000000 7.678975 8.313257 4.743470 3.961515 5.065853 2.532397 5.108239 5.897549 1.502135 5.977619 0.000000 7.614050 8.990547 3.676828 3.037971 4.678520 2.475362 4.951493 5.770155 1.505818 6.253896 2.526586 0.000000 1.762167 1.225000 6.382242 7.509574 4.988809 7.543552 4.100386 5.089658 8.217390 2.743911 8.625584 8.959172 0.000000 2.733636 2.401071 7.517771 8.741585 6.186136 8.911272 5.379508 6.201178 9.613229 4.147223 10.084550 10.273681 1.502387 0.000000 5.066543 7.227048 1.097651 2.154498 2.135211 3.459207 3.180810 2.785395 4.364379 4.530811 5.762938 4.445643 6.721221 7.701062 0.000000 4.945064 6.922385 1.097732 2.159799 2.165397 2.814262 2.584568 3.490210 3.272904 4.076578 4.577727 3.195246 6.550814 7.675773 1.749419 0.000000 6.948317 8.686268 2.163510 1.095620 3.489781 2.156699 4.461364 4.098652 2.798609 5.876969 4.272276 2.773742 8.456058 9.644472 2.457321 2.476342 0.000000 6.335776 7.845185 2.175427 1.097123 2.840785 2.122837 4.052189 2.838783 3.358547 5.238422 4.615611 4.006781 7.687302 8.885657 2.483446 3.071665 1.735821 0.000000 6.185681 7.033214 3.083198 2.194316 3.108982 1.089389 3.687890 3.442328 2.084106 4.591455 2.727799 3.454549 7.216834 8.624654 4.007803 3.563064 3.039548 2.369051 0.000000 3.244195 4.903762 2.638960 3.752407 2.092887 3.736075 1.089780 3.493987 4.090046 2.182295 4.845494 4.456651 4.637157 5.867039 3.393098 2.268812 4.465356 4.471230 3.997301 0.000000 4.341026 6.075441 2.741900 3.368242 2.144479 4.305991 3.281108 1.095212 5.557582 3.957308 6.675515 6.220828 5.647258 6.574944 2.526521 3.736848 4.154591 2.938476 4.196342 4.151114 0.000000 3.301245 4.483812 3.500875 4.167716 2.176325 4.568014 2.706403 1.093216 5.730547 2.736341 6.535467 6.648051 4.251811 5.331683 3.733348 4.317397 5.168336 3.893726 4.153230 3.784160 1.757013 0.000000 4.798406 5.906993 2.906392 2.911223 2.150625 3.282580 3.182031 1.094177 4.581060 3.767422 5.453468 5.600965 5.837808 7.027409 3.282835 3.899529 3.920533 2.385734 2.799415 4.085616 1.777296 1.763623 0.000000 2.412601 2.768565 4.572656 5.483635 3.368237 5.147422 2.124102 4.106593 5.555263 1.095371 5.825105 6.313734 2.917661 4.348067 5.302096 4.525810 6.405991 5.929372 4.918516 2.355603 4.991855 3.766448 4.623127 0.000000 2.417158 2.731664 4.265175 5.023257 2.787708 4.851361 2.149150 2.864292 5.633721 1.094571 6.040890 6.616710 2.897568 4.333556 4.884806 4.642196 6.067410 5.145175 4.379962 3.031306 3.801378 2.254380 3.304595 1.761639 0.000000 8.758190 9.393993 5.546828 4.583349 6.023416 3.240954 6.157248 6.799469 2.145140 7.065344 1.094633 2.790403 9.718348 11.177869 6.500216 5.375514 4.692439 5.180866 3.488451 5.874302 7.514208 7.492187 6.278828 6.917935 7.108261 0.000000 7.512607 8.068970 5.066443 4.577414 5.296142 3.232672 5.066802 6.300530 2.145947 5.839457 1.094699 2.796126 8.398585 9.842627 6.116134 4.705634 4.904511 5.354045 3.471519 4.627583 7.125782 6.850715 6.006549 5.506524 6.034646 1.779279 0.000000 7.517816 7.874175 4.986923 4.189784 5.032480 2.685427 5.075058 5.649131 2.159427 5.743476 1.095018 3.476254 8.302774 9.790976 6.027468 5.013412 4.703844 4.641967 2.422003 5.011347 6.514389 6.173554 5.087872 5.600575 5.621038 1.769258 1.769111 0.000000 7.561934 8.876481 4.166732 3.857841 5.026034 3.226660 5.015228 6.277678 2.141311 6.231572 2.723407 1.095812 8.856567 10.154759 4.973096 3.456316 3.698716 4.891099 4.114682 4.322072 6.795518 7.061446 6.225721 6.125779 6.717622 3.051968 2.543585 3.742291 0.000000 7.331769 8.989904 3.080746 2.623129 4.323984 2.651391 4.742007 5.432550 2.198573 6.162746 3.492978 1.091776 8.814038 10.045400 3.659358 2.545325 2.133621 3.636969 3.733584 4.260874 5.716323 6.375597 5.393456 6.363144 6.596138 3.830512 3.767510 4.335763 1.751826 0.000000 8.689382 10.024909 4.578413 3.707173 5.650513 3.149071 6.010299 6.630760 2.142047 7.305218 2.837982 1.095161 10.024763 11.350926 5.254514 4.179753 3.234617 4.539981 4.063193 5.549086 7.031191 7.548358 6.352267 7.363056 7.610173 2.662751 3.240490 3.821126 1.773299 1.766432 0.000000 2.956388 3.101763 7.505824 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0.000000 7.524248 7.028117 4.931421 4.145607 5.042921 2.633160 5.052670 5.752129 2.186866 5.736576 1.103755 3.514628 7.763756 9.216763 5.982571 4.884067 4.699601 4.626792 2.316325 4.932264 6.592494 6.316437 5.243884 5.424082 6.013650 1.791054 1.790468 0.000000 9.250254 9.356544 4.993426 3.970628 6.094775 3.301623 6.521292 7.016642 2.172457 7.798409 2.791442 1.108215 9.790579 11.062328 5.626529 4.667760 3.512011 4.743457 4.182442 6.108202 7.368904 7.965977 6.687811 7.838288 8.269808 3.129754 2.615745 3.813734 0.000000 8.804832 9.420026 3.989500 2.771664 5.250813 2.738429 6.012172 5.951963 2.201459 7.380580 3.524350 1.102097 9.669976 10.947389 4.394448 3.965213 2.032885 3.376790 3.828008 5.816848 6.100096 6.996075 5.609565 7.663109 7.715957 3.857505 3.834942 4.370278 1.788184 0.000000 9.789851 10.063925 5.295219 3.894814 6.292189 3.259423 6.960302 6.858407 2.172473 8.164475 2.847389 1.108582 10.497573 11.865382 5.870900 5.338744 3.501975 4.276154 4.153523 6.816735 7.169817 7.825129 6.283828 8.279341 8.412280 2.667727 3.234100 3.848617 1.775976 1.785093 0.000000 3.018257 3.161865 8.024370 9.338553 6.862447 9.394748 5.733311 7.332938 10.425986 4.649607 10.648352 11.624007 2.164805 1.104694 8.357694 7.854688 10.156154 9.680756 8.648768 5.809431 7.856413 6.651848 8.178213 4.582072 5.051178 11.628407 10.806489 9.900519 11.845812 11.615981 12.543736 0.000000 2.993325 3.177527 7.369074 8.760352 6.472269 8.860730 5.306594 7.255381 9.805468 4.627272 10.105500 10.864771 2.166108 1.104469 7.673952 6.990138 9.443258 9.270939 8.260655 5.082414 7.717184 6.811503 8.163727 4.594684 5.344593 11.154612 10.130979 9.490777 10.964048 10.810586 11.860694 1.781682 0.000000 3.790775 2.600013 8.301528 9.535651 7.284285 9.371727 5.991808 8.032100 10.223194 5.045633 10.262514 11.411110 2.154955 1.101215 8.789857 7.930619 10.310319 10.040421 8.628427 5.781208 8.677088 7.499802 8.797201 4.641413 5.689271 11.265861 10.252471 9.520606 11.481176 11.521733 12.352182 1.801221 1.802442 0.000000 1.0144785 0.1935100 0.1728584 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 40256 LenC2= 7140 LenP2D= 22459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.69D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -941.257813525476 -941.139331266927 0.118482258549 -941.535944561671 -0.396613294744 -941.581455758849 -0.045511197178 -941.661370055140 -0.079914296291 -941.692690931415 -0.031320876275 -941.695561615232 -0.002870683816 -941.695785729871 -0.000224114639 -941.695801104434 -0.000015374563 -941.695804621136 -0.000003516702 -941.695692096674 0.000112524461 -941.695692314656 -0.000000217981 -941.695692252024 0.000000062632 -941.695692370918 -0.000000118894 -941.695692374516 -0.000000003598 -941.695692374673 -0.000000000157 -941.695692374790 -0.000000000117 -941.695692374753 0.000000000037 -941.695692375 18 9.386428266145e+02 -4.126655487490e+03 1.288120649739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327083. IVT= 127282 IEndB= 127282 NGot= 2818572288 MDV= 2660620746 LenX= 2660620746 LenY= 2660584961 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46517486e-01 -5.61680149e-01 -3.24353013e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 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 1 1 0.001893811 -0.031884910 -0.025394555 0.007701106 0.037875788 0.030143975 -0.006163747 -0.001446240 -0.002753951 0.007413288 0.000563547 0.003558485 0.007751011 -0.007488505 -0.000032344 -0.005017255 0.000302104 0.016128843 -0.002835812 0.007832714 -0.009223134 -0.006070330 0.002393412 -0.001207346 0.004785526 -0.005386439 -0.014782353 0.026490480 0.013020660 0.014205400 -0.005770845 -0.004280490 0.007672560 0.001707867 0.002321948 -0.003933336 -0.023855519 -0.012289009 -0.010419790 -0.007205969 0.001541709 0.001247951 -0.000745585 -0.009284722 -0.001066018 0.000029405 0.005185476 -0.003545390 0.004764694 -0.002076988 -0.005483741 -0.002823843 -0.004142208 0.004998367 -0.004282749 0.003046467 0.006942495 0.002968545 0.001016278 -0.005613506 0.002273821 -0.007423892 0.000456171 -0.005923048 0.002454603 0.001805961 0.005616478 -0.000693563 0.006452932 -0.004387429 0.004127857 -0.000783625 -0.004846477 -0.000389494 0.004846640 0.007803244 0.003837791 -0.000622757 -0.000589630 0.006504141 -0.005337305 -0.002679778 0.001497531 0.005759305 0.000973459 0.006416551 -0.005906844 -0.002040865 -0.006611971 0.000315955 0.008950748 0.001691125 -0.002042373 -0.001482682 -0.007812944 -0.001777581 -0.001385266 -0.003516872 -0.007104478 -0.003016658 0.003098546 0.002495388 0.037875788 0.009030399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.712707790737 -941.712715963117 -0.000008172380 -941.712715905250 0.000000057867 -941.712716015256 -0.000000110007 -941.712716033728 -0.000000018472 -941.712716039326 -0.000000005598 -941.712716039408 -0.000000000082 -941.712716039414 -0.000000000006 -941.712716039 8 9.376962255025e+02 -4.064680484197e+03 1.257755518404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327083. IVT= 127282 IEndB= 127282 NGot= 2818572288 MDV= 2660620746 LenX= 2660620746 LenY= 2660584961 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 V V V V V V V V V V V V V -88.089014 -18.772617 -10.010980 -9.926251 -9.912361 -9.912023 -9.902437 -9.897136 -9.896174 -9.895210 -9.892249 -9.884930 -9.883475 -9.881903 -7.690165 -5.712599 -5.707852 -5.701188 -0.969690 -0.751136 -0.730491 -0.716632 -0.690271 -0.667872 -0.630839 -0.617781 -0.611654 -0.575967 -0.533712 -0.475813 -0.466068 -0.455393 -0.430134 -0.418538 -0.407061 -0.404299 -0.401042 -0.387266 -0.379836 -0.376304 -0.371060 -0.363888 -0.348039 -0.336181 -0.335659 -0.333290 -0.328168 -0.321202 -0.317827 -0.306947 -0.304448 -0.302877 -0.286879 -0.274932 -0.223158 -0.219239 -0.203963 -0.193458 -0.062850 -0.035119 -0.002120 0.011827 0.037499 0.080666 0.094796 0.101696 0.105221 0.112164 0.114723 0.123803 0.126836 0.131042 0.133651 0.142024 0.148307 0.152332 0.156468 0.162472 0.164034 0.166093 0.170698 0.177974 0.186735 0.191671 0.195080 0.204473 0.210160 0.215956 0.225209 0.233217 0.239651 0.246503 0.249959 0.260968 0.262835 0.268865 0.274175 0.285161 0.291106 0.309766 0.322995 0.332535 0.340759 0.344461 0.346735 0.348938 0.354064 0.363502 0.376438 0.380327 0.387808 0.392868 0.412767 0.419684 0.431713 0.438576 0.458909 0.486057 0.490835 0.499662 0.507512 0.516558 0.531707 0.541504 0.557780 0.562095 0.594220 0.599638 0.616351 0.646669 0.658546 0.663723 0.692289 0.700771 0.729495 0.741136 0.773774 0.800939 0.859297 0.870499 0.873966 0.890099 0.900850 0.949764 0.960720 0.974586 1.011753 1.027501 1.030615 1.043921 1.045372 1.070305 1.073950 1.076786 1.107372 1.123476 1.128396 1.141506 1.166257 1.176421 1.182178 1.202829 1.212624 1.289713 1.320015 1.327500 1.337384 1.398370 1.420275 1.606620 5.135323 5.136262 5.240391 7.391415 22.371609 22.379212 22.431819 22.581971 22.599914 22.606878 22.617363 22.638654 22.655273 22.680131 22.740872 22.768390 41.499942 191.632024 121.096062 29.117187 15.957982 15.956572 15.957339 15.955128 15.958119 15.955902 15.957513 15.957726 15.955966 15.956298 15.956037 15.956527 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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 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74109 1.22728 0.97855 1.00779 1.07970 0.87054 1.79313 1.79594 1.80524 0.21201 0.21140 0.21033 0.62719 0.66428 0.77916 0.47842 0.54933 0.83741 1.13256 0.85914 0.97968 0.86047 1.22082 1.09714 1.04569 0.38102 0.24495 0.36744 1.17431 0.81417 0.72431 0.67794 0.85438 0.91890 0.88671 0.08872 0.22824 0.16922 1.17428 0.81421 0.72390 0.65628 0.86942 0.88175 0.91359 0.12870 0.13488 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-418.2135 -75.6874 186.4768 -68.9882 71.8789 66.6037 74.8366 -1420.3906 -1203.0446 -266.1233 2.2303 23.9496 -35.3923 0 -941.712716 8.322E-9 8.551E-6 6.5808638,-5.4570618,-1.1238021,1.9311003,1.4920903,-1.6080964 C01 [X(C12H20O1S1)] 0.2729551 -0.5672695 -0.1405006 @ 0.000031380 -0.000022262 -0.000003872 -0.000002780 -0.000016754 0.000013207 0.000001559 0.000005540 0.000003662 0.000002418 -0.000009690 -0.000004208 0.000003705 0.000010832 0.000003897 -0.000001601 -0.000001066 -0.000002787 -0.000000247 -0.000007098 -0.000003601 0.000005232 -0.000001859 -0.000007385 -0.000003881 0.000006663 0.000005022 -0.000022402 -0.000013094 -0.000013523 0.000006385 0.000001691 -0.000000372 -0.000003832 0.000002378 0.000001288 -0.000015381 0.000049571 -0.000003790 0.000017323 -0.000008836 -0.000002280 -0.000001894 -0.000003087 -0.000009651 0.000000105 0.000002435 -0.000003344 0.000002475 0.000002702 -0.000003192 -0.000001428 0.000000912 -0.000006298 -0.000000390 0.000000508 0.000003958 -0.000001822 -0.000001080 -0.000003134 0.000000130 -0.000004806 -0.000006174 -0.000001488 -0.000002444 0.000000113 -0.000002058 -0.000003645 -0.000002316 -0.000000299 0.000003701 0.000012931 0.000005134 0.000001191 0.000007129 -0.000001370 -0.000001798 0.000002898 -0.000002866 0.000000519 0.000005386 -0.000002645 -0.000000302 0.000005378 0.000001779 0.000004711 -0.000002172 0.000000288 0.000001097 -0.000002843 0.000002119 0.000001180 0.000001230 -0.000005237 0.000005359 0.000008189 -0.000005642 -0.000005061 0.000005653 -0.000002772 0.000001889 0.000001003 192.19279999999992 AuxInfo=1/0/N:11,12,8,14,4,6,3,7,10,9,5,13,2,1/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,13.1/rA:34SO1CCC3C3C3CC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000117039 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19279999999992 0 1 AuxInfo=1/0/N:11,12,8,14,4,6,3,7,10,9,5,13,2,1/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,13.1/rA:34SO1CCC3C3C3CC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7865.inp" -scrdir="/scratch/" chk=000117039-Freq.chk nprocshared=8 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 000117039 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 32 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 1 1 31.9720718 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 1.0078250 1.0078250 0 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 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 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| 0.000164 0.000053 0.082617 0.029610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.5160269381 188 428 188 58 58 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 34 34 34 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 0 0 0 192.19279999999992 AuxInfo=1/0/N:11,12,8,14,4,6,3,7,10,9,5,13,2,1/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,13.1/rA:34SO1CCC3C3C3CC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753420 0.000000 5.080646 6.432094 0.000000 6.386319 7.438891 1.563942 0.000000 3.860051 5.337922 1.525019 2.599466 0.000000 6.584500 7.069036 2.566295 1.514952 3.151592 0.000000 2.839007 4.000681 2.506814 3.625764 1.367423 3.756710 0.000000 4.371755 6.114258 2.576418 3.186357 1.519086 3.869775 2.553299 0.000000 7.731506 7.899128 3.743255 2.590192 4.472932 1.364940 4.936351 5.231173 0.000000 1.925338 2.986413 3.942406 4.953494 2.567885 4.923009 1.498459 3.130789 6.072705 0.000000 8.177747 7.842676 4.948479 3.964570 5.379955 2.509891 5.553389 6.139928 1.521640 6.444007 0.000000 8.895373 9.201034 4.417400 3.168785 5.485836 2.558060 6.085092 6.231652 1.519405 7.354673 2.556379 0.000000 1.863894 1.251108 6.323303 7.518395 5.197077 7.399341 3.919201 5.901775 8.357450 2.891840 8.509340 9.590405 0.000000 2.816543 2.455760 7.525349 8.824887 6.471702 8.799668 5.245049 7.152744 9.749235 4.303697 9.929871 10.918543 1.518647 0.000000 5.430462 7.135315 1.110998 2.175505 2.155461 3.494940 3.228851 2.806712 4.605935 4.581038 5.922043 5.034963 6.856028 7.934170 0.000000 5.070447 6.158036 1.106006 2.185324 2.165568 2.801130 2.589830 3.511611 3.731850 4.085778 4.844095 4.329939 6.090722 7.229756 1.784845 0.000000 7.229509 8.309859 2.179678 1.105324 3.520021 2.172745 4.518779 4.129316 2.758596 5.923156 4.267986 2.761284 8.358945 9.602926 2.428637 2.521839 0.000000 6.679143 7.914339 2.188061 1.110673 2.830725 2.160239 4.049342 2.840478 3.230303 5.207581 4.522648 3.792940 7.951010 9.276427 2.508524 3.094103 1.769360 0.000000 5.909609 6.224399 2.804779 2.211874 2.820569 1.101239 3.184309 3.494593 2.111662 4.122810 2.669230 3.529543 6.630935 8.085559 3.842926 3.080192 3.118465 2.636671 0.000000 3.176470 3.881123 2.671211 3.805417 2.119482 3.800256 1.099242 3.530054 4.786705 2.198058 5.347739 5.850826 3.889043 5.138804 3.449063 2.277664 4.538537 4.483878 3.360347 0.000000 4.923123 6.958756 2.756791 3.406486 2.167117 4.433171 3.328794 1.107208 5.767102 4.003062 6.849313 6.557202 6.602051 7.730624 2.532547 3.759737 4.141136 2.936185 4.289950 4.203758 0.000000 3.833948 5.670042 3.530812 4.238582 2.199355 4.751213 2.733851 1.102065 6.099843 2.744661 6.848262 7.206569 5.390964 6.602835 3.762000 4.341316 5.211632 3.902276 4.188399 3.820214 1.784853 0.000000 5.259823 6.689263 2.944165 2.979758 2.180329 3.474441 3.219673 1.107815 4.773804 3.769691 5.625556 5.803356 6.643931 7.980506 3.310880 3.938480 3.967057 2.378212 3.090116 4.138519 1.775774 1.783402 0.000000 2.424740 2.238068 4.610464 5.464396 3.368887 5.133624 2.172996 4.035800 6.123178 1.106244 6.236639 7.485401 2.594035 4.110014 5.392535 4.600405 6.436219 5.808409 4.228958 2.496076 4.991611 3.684433 4.492981 0.000000 2.463102 3.688574 4.292025 5.146163 2.782574 5.170216 2.191356 2.770912 6.386385 1.099300 6.766623 7.701595 3.573739 4.919298 4.853917 4.684663 6.181897 5.166630 4.317698 3.126284 3.677312 2.081409 3.306386 1.802630 0.000000 9.142856 8.799254 5.793320 4.624532 6.232457 3.248753 6.509470 6.818951 2.181323 7.350338 1.108602 2.825832 9.496131 10.940114 6.709059 5.798774 4.851459 5.004239 3.453478 6.390072 7.496696 7.530733 6.165217 7.145712 7.567232 0.000000 8.487808 7.935700 5.437595 4.619158 5.951944 3.244365 5.963935 6.895073 2.180550 6.873209 1.108590 2.834382 8.649700 10.003087 6.409198 5.111604 4.793490 5.338604 3.443794 5.560176 7.598247 7.595052 6.501176 6.575025 7.338744 1.776851 0.000000 7.524248 7.028117 4.931421 4.145607 5.042920 2.633160 5.052670 5.752130 2.186866 5.736577 1.103755 3.514627 7.763756 9.216763 5.982571 4.884067 4.699602 4.626792 2.316325 4.932265 6.592494 6.316437 5.243883 5.424082 6.013650 1.791055 1.790469 0.000000 9.250255 9.356544 4.993426 3.970628 6.094775 3.301623 6.521292 7.016643 2.172457 7.798410 2.791443 1.108215 9.790580 11.062328 5.626530 4.667760 3.512011 4.743458 4.182443 6.108202 7.368904 7.965977 6.687811 7.838289 8.269808 3.129755 2.615746 3.813735 0.000000 8.804832 9.420025 3.989499 2.771664 5.250813 2.738429 6.012171 5.951963 2.201459 7.380580 3.524350 1.102097 9.669976 10.947388 4.394448 3.965214 2.032884 3.376790 3.828008 5.816848 6.100095 6.996074 5.609564 7.663108 7.715957 3.857505 3.834943 4.370278 1.788185 0.000000 9.789851 10.063925 5.295218 3.894814 6.292189 3.259424 6.960302 6.858408 2.172473 8.164476 2.847389 1.108582 10.497574 11.865382 5.870900 5.338745 3.501975 4.276154 4.153523 6.816736 7.169817 7.825129 6.283828 8.279342 8.412281 2.667728 3.234101 3.848618 1.775976 1.785093 0.000000 3.018256 3.161865 8.024369 9.338553 6.862447 9.394747 5.733311 7.332937 10.425985 4.649607 10.648352 11.624006 2.164805 1.104694 8.357694 7.854687 10.156153 9.680755 8.648768 5.809430 7.856413 6.651848 8.178213 4.582072 5.051178 11.628407 10.806489 9.900519 11.845812 11.615981 12.543736 0.000000 2.993326 3.177527 7.369075 8.760352 6.472270 8.860730 5.306595 7.255381 9.805468 4.627272 10.105501 10.864771 2.166108 1.104469 7.673953 6.990138 9.443259 9.270940 8.260655 5.082414 7.717185 6.811504 8.163727 4.594685 5.344594 11.154613 10.130979 9.490778 10.964049 10.810587 11.860695 1.781682 0.000000 3.790775 2.600013 8.301528 9.535651 7.284285 9.371727 5.991808 8.032100 10.223194 5.045633 10.262514 11.411109 2.154955 1.101215 8.789857 7.930619 10.310320 10.040422 8.628427 5.781208 8.677088 7.499802 8.797201 4.641413 5.689271 11.265862 10.252471 9.520607 11.481177 11.521733 12.352182 1.801221 1.802442 0.000000 C12H20OS 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 0 0 0 192.19279999999992 AuxInfo=1/0/N:11,12,8,14,4,6,3,7,10,9,5,13,2,1/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,13.1/rA:34SO1CCC3C3C3CC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0144786 0.1935100 0.1728584 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= 8256 NPrTT= 40256 LenC2= 7140 LenP2D= 22459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.69D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -941.296480130052 -941.080725591088 0.215754538964 -941.527360247118 -0.446634656030 -941.629775684848 -0.102415437730 -941.670577118220 -0.040801433373 -941.709633067839 -0.039055949619 -941.712234430182 -0.002601362343 -941.712516566019 -0.000282135837 -941.712547428809 -0.000030862790 -941.712555536822 -0.000008108012 -941.712723515699 -0.000167978877 -941.712723702587 -0.000000186888 -941.712723674058 0.000000028529 -941.712723822799 -0.000000148741 -941.712723828111 -0.000000005312 -941.712723828704 -0.000000000593 -941.712723828782 -0.000000000078 -941.712723828802 -0.000000000020 -941.712723828803 -0.000000000001 -941.712723829 19 9.376961055961e+02 -4.064680067782e+03 1.257755211419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327399. IVT= 127598 IEndB= 127598 NGot= 2818572288 MDV= 2660620430 LenX= 2660620430 LenY= 2660584645 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209765. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.54D-15 1.00D-09 XBig12= 2.86D+02 7.02D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.54D-15 1.00D-09 XBig12= 1.72D+02 2.84D+00. 102 vectors produced by pass 2 Test12= 7.54D-15 1.00D-09 XBig12= 3.86D-01 6.99D-02. 102 vectors produced by pass 3 Test12= 7.54D-15 1.00D-09 XBig12= 1.31D-04 1.25D-03. 47 vectors produced by pass 4 Test12= 7.54D-15 1.00D-09 XBig12= 7.11D-09 8.84D-06. 4 vectors produced by pass 5 Test12= 7.54D-15 1.00D-09 XBig12= 3.05D-13 6.95D-08. 1 vectors produced by pass 6 Test12= 7.54D-15 1.00D-09 XBig12= 1.26D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 460 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.428 -11.873 159.034 3.141 0.929 110.767 315.037 -21.362 318.849 7.904 9.087 182.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.600S 2017-08-28T20:31:08.000+02:00 -88.08902 -18.77262 -10.01099 -9.92625 -9.91236 -9.91203 -9.90245 -9.89713 -9.89616 -9.89521 -9.89224 -9.88494 -9.88350 -9.88190 -7.69017 -5.71260 -5.70786 -5.70120 -0.96969 -0.75113 -0.73050 -0.71663 -0.69027 -0.66787 -0.63084 -0.61778 -0.61166 -0.57597 -0.53371 -0.47581 -0.46607 -0.45540 -0.43013 -0.41854 -0.40706 -0.40430 -0.40105 -0.38727 -0.37984 -0.37631 -0.37106 -0.36389 -0.34804 -0.33618 -0.33566 -0.33329 -0.32817 -0.32120 -0.31783 -0.30695 -0.30445 -0.30288 -0.28688 -0.27494 -0.22316 -0.21925 -0.20397 -0.19347 -0.06285 -0.03512 -0.00212 0.01182 0.03750 0.08067 0.09478 0.10169 0.10522 0.11216 0.11471 0.12380 0.12683 0.13104 0.13364 0.14203 0.14830 0.15233 0.15646 0.16246 0.16403 0.16608 0.17070 0.17798 0.18672 0.19166 0.19507 0.20446 0.21016 0.21595 0.22520 0.23321 0.23962 0.24648 0.24996 0.26096 0.26282 0.26886 0.27418 0.28513 0.29111 0.30976 0.32301 0.33252 0.34075 0.34445 0.34674 0.34892 0.35407 0.36351 0.37643 0.38033 0.38778 0.39286 0.41271 0.41967 0.43172 0.43858 0.45888 0.48606 0.49083 0.49965 0.50750 0.51654 0.53171 0.54150 0.55778 0.56207 0.59422 0.59963 0.61634 0.64662 0.65854 0.66372 0.69228 0.70076 0.72951 0.74115 0.77380 0.80092 0.85930 0.87050 0.87399 0.89010 0.90084 0.94975 0.96072 0.97458 1.01175 1.02749 1.03061 1.04392 1.04537 1.07030 1.07395 1.07678 1.10737 1.12346 1.12839 1.14151 1.16626 1.17642 1.18217 1.20283 1.21263 1.28973 1.32000 1.32749 1.33738 1.39837 1.42025 1.60661 5.13535 5.13626 5.24040 7.39142 22.37160 22.37921 22.43181 22.58197 22.59991 22.60688 22.61736 22.63866 22.65527 22.68013 22.74087 22.76838 41.49994 191.63202 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 32 33 34 S 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 H H 0.131194 -0.188910 -0.536792 -0.471693 0.448972 -0.279250 -0.246769 -0.832049 0.369046 -0.764900 -0.783381 -0.790907 -0.013525 -0.701493 0.205130 0.222978 0.206287 0.209312 0.228630 0.242662 0.227407 0.228439 0.235588 0.309371 0.265235 0.213501 0.216105 0.230220 0.218405 0.224845 0.221150 0.250674 0.250677 0.253839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O C C C C C C C C C C C C 0.131194 -0.188910 -0.108684 -0.056094 0.448972 -0.050620 -0.004107 -0.140615 0.369046 -0.190294 -0.123554 -0.126508 -0.013525 0.053699 0.00000 2.60217040e-01 -5.39153069e-01 -2.39820563e-01 2.17428415e+02 -1.18726460e+01 1.59034332e+02 3.14099565e+00 9.29016708e-01 1.10767315e+02 -61.5350 -14.9768 -3.3532 -0.0011 0.0007 0.0021 4.1077 11.3984 14.0661 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 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|A|A|A|A|A|A|A|A|A -61.5334 -5.9713 13.7677 23.7068 42.7356 43.1537 69.3767 97.1327 116.9853 130.8073 142.3348 157.1650 190.0089 196.7449 279.6606 292.8820 320.1784 346.6972 376.6208 399.9118 437.5689 449.5628 461.7684 480.1849 501.0743 511.7896 550.3134 586.0626 631.3823 738.9995 755.7763 835.3540 852.1841 900.7671 912.1363 925.9305 944.9689 947.1735 989.1090 993.4458 1013.5268 1016.4760 1027.0351 1043.4462 1081.7365 1106.0244 1119.7701 1121.7421 1151.4624 1167.5970 1190.8256 1235.6062 1245.5136 1250.2273 1303.7287 1325.8478 1365.9318 1369.1962 1372.1199 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