Gaussian 09 GINC-KIMIK2075 CBGUSER 000256604 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.1675999999998 0 1 AuxInfo=1/0/N:19,21,20,22,11,9,12,10,7,8,13,15,14,16,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s1;s2;s3;s4;s9;s10;s11;s12;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21036.inp" -scrdir="/scratch/" chk=000256604.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256604 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 19 19 19 20 20 20 21 21 21 22 22 22 13 19 14 20 15 21 16 22 17 27 18 28 8 9 11 10 12 15 23 16 24 13 25 14 26 17 18 17 18 29 30 31 32 33 34 35 36 37 38 39 40 1.3682 1.4535 1.3682 1.4535 1.3815 1.4488 1.3814 1.4488 1.383 0.9977 1.383 0.9977 1.485 1.4073 1.3932 1.4073 1.3932 1.3929 1.0847 1.3929 1.0847 1.4117 1.09 1.4117 1.0899 1.408 1.408 1.4168 1.4168 1.0951 1.0951 1.0952 1.0953 1.0951 1.0951 1.0944 1.094 1.0976 1.094 1.0976 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 13 14 15 16 17 18 8 8 9 7 7 10 7 7 15 8 8 16 7 7 13 8 8 14 1 1 11 2 2 12 3 3 9 4 4 10 5 5 13 6 6 14 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 22 27 28 9 11 11 10 12 12 15 23 23 16 24 24 13 25 25 14 26 26 11 17 17 12 18 18 9 17 17 10 18 18 13 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.8343 117.8343 117.4401 117.4455 109.6913 109.6941 119.2025 119.7313 121.0662 119.2021 119.7314 121.0665 118.6112 119.7177 121.6696 118.6117 119.7157 121.6709 120.028 121.3254 118.6465 120.0272 121.3256 118.6471 112.9623 127.1699 119.8678 112.9618 127.1694 119.8687 126.3178 112.0436 121.6369 126.3208 112.0416 121.636 119.3896 121.8212 118.7889 119.3867 121.8242 118.7887 101.7771 109.9402 109.9528 112.0222 112.0359 110.7642 109.9523 109.9406 101.7772 110.7642 112.0325 112.0257 110.2871 110.0288 101.7522 111.9196 111.219 111.1887 110.0295 101.7512 110.286 111.1931 111.9217 111.2137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 22 22 16 16 16 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 1 1 11 11 2 2 12 12 3 3 9 9 4 4 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 19 19 19 14 14 20 20 20 15 15 21 21 21 16 16 22 22 22 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 11 17 29 30 31 12 18 32 33 34 9 17 35 36 37 10 18 38 39 40 13 15 14 16 10 12 10 12 15 23 15 23 13 25 13 25 16 24 16 24 14 26 14 26 3 17 3 17 4 18 4 18 1 17 1 17 2 18 2 18 5 15 5 15 6 16 6 16 5 13 5 13 6 14 6 14 179.5082 -0.4554 179.9568 -61.1554 61.0477 179.4875 -0.4836 61.0651 -61.1379 179.9701 -6.7169 173.7574 -59.0962 64.8468 -177.1978 -6.4377 174.0166 64.779 -177.2608 -59.1664 176.9865 -3.2386 177.0917 -3.1153 -63.884 116.0472 116.0451 -64.0237 -179.9255 -0.3729 0.1464 179.699 -179.7721 0.1014 0.1556 -179.9708 -179.9204 -0.3764 0.1493 179.6933 -179.7723 0.1014 0.1576 -179.9687 -179.752 -0.2684 0.7045 -179.8119 -179.7867 -0.2813 0.6786 -179.816 179.6936 -0.3398 -0.1834 179.7832 179.6895 -0.3371 -0.1875 179.7859 -0.0373 -179.8191 -179.9987 0.2195 -0.0242 -179.8235 -179.9935 0.2072 -0.1386 179.6376 -179.6898 0.0864 -0.12 179.6742 -179.6901 0.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11879 LenP2D= 37061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.53D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00947 0.00984 0.00995 0.01046 0.01691 0.01730 0.01737 0.01916 0.01919 0.01920 0.01936 0.01937 0.01940 0.01947 0.01980 0.01988 0.02017 0.02041 0.02044 0.02051 0.02072 0.02080 0.02088 0.02096 0.02113 0.02121 0.02139 0.02248 0.09934 0.09943 0.09997 0.10040 0.10558 0.10580 0.10653 0.10655 0.14990 0.15914 0.15976 0.15987 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16048 0.16173 0.16971 0.22418 0.23395 0.23487 0.23511 0.24436 0.24710 0.24999 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25105 0.25327 0.26440 0.29026 0.33947 0.33952 0.34040 0.34215 0.34223 0.34230 0.34235 0.34249 0.34313 0.34333 0.34358 0.34417 0.34818 0.34861 0.35103 0.35428 0.35611 0.37213 0.37828 0.38400 0.39226 0.39854 0.39986 0.40635 0.41004 0.41235 0.43643 0.43734 0.44457 0.45551 0.45652 0.45758 0.46525 0.47882 0.48101 0.48428 0.48551 0.48845 0.48863 0.51434 0.52362 0.62022 RFO step: Lambda=-2.32656623D-06. 1 2 3 0.00274216 0.00001023 0.00000000 0.00000409 0.00000061 0.00000061 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 R34 R35 R36 R37 R38 R39 R40 R41 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 A59 A60 A61 A62 A63 A64 A65 A66 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 D70 D71 D72 D73 D74 D75 D76 2.64435 2.78553 2.64409 2.78544 2.67899 2.76118 2.67900 2.76118 2.66346 1.88221 2.66331 1.88219 2.81755 2.69281 2.66934 2.69281 2.66928 2.65050 2.06596 2.65053 2.06590 2.68071 2.06644 2.68079 2.06653 2.67937 2.67914 2.69045 2.69047 2.08059 2.08364 2.08361 2.08368 2.08368 2.08061 2.09121 2.09178 2.07869 2.09179 2.07867 2.09118 2.11516 2.11484 2.05470 2.05450 1.86182 1.86233 2.10350 2.10756 2.07213 2.10351 2.10759 2.07209 2.07631 2.09377 2.11180 2.07639 2.09374 2.11175 2.13526 2.10890 2.03844 2.13521 2.10885 2.03857 1.99024 2.21826 2.07464 1.99060 2.21782 2.07472 2.19760 1.94653 2.13902 2.19747 1.94676 2.13892 2.14691 2.06727 2.06900 2.14643 2.06771 2.06903 1.81713 1.94201 1.94180 1.92884 1.92897 1.90423 1.94225 1.94218 1.81694 1.90424 1.92880 1.92854 1.93631 1.93542 1.84241 1.91504 1.91759 1.91594 1.93557 1.84251 1.93571 1.91601 1.91517 1.91774 -3.13799 -0.00723 3.14079 -1.06451 1.06285 -3.13846 -0.00691 1.06147 -1.06635 3.13933 -0.03494 3.09728 -1.03935 1.09342 -3.11578 -0.03641 3.09583 1.09350 -3.11548 -1.03913 3.12882 -0.00849 3.12952 -0.00757 -0.58800 2.55310 2.55244 -0.58964 -3.13820 -0.05099 0.00452 3.09173 3.13962 -0.03986 -0.00311 3.10060 -3.13805 -0.05086 0.00402 3.09121 3.13925 -0.03927 -0.00282 3.10184 3.12752 -0.00374 0.04089 -3.09037 3.12774 -0.00353 0.04114 -3.09014 3.13243 0.00070 0.02728 -3.10445 3.13337 0.00094 0.02731 -3.10513 0.01583 -3.13005 -3.13706 0.00024 0.01471 -3.13139 -3.13737 -0.00028 0.00623 -3.13127 3.13882 0.00132 0.00632 -3.13098 3.13893 0.00163 -0.00005 0.00001 0.00012 0.00009 -0.00019 0.00005 -0.00021 0.00006 -0.00029 -0.00018 -0.00029 -0.00018 -0.00006 0.00005 0.00002 0.00000 0.00004 0.00019 0.00010 0.00015 0.00011 0.00017 0.00006 0.00016 0.00005 -0.00008 0.00015 0.00012 0.00008 0.00002 0.00006 0.00009 0.00004 0.00004 0.00004 0.00007 0.00005 0.00002 0.00005 0.00002 0.00007 -0.00025 0.00026 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00027 -0.00034 0.00007 0.00001 0.00003 -0.00004 -0.00001 0.00007 -0.00006 -0.00001 0.00004 -0.00003 -0.00017 0.00017 0.00000 0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00007 0.00008 -0.00001 -0.00001 -0.00001 0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00008 0.00005 -0.00005 -0.00006 -0.00003 0.00006 0.00002 -0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00005 0.00004 0.00001 0.00000 -0.00009 0.00005 -0.00012 0.00003 -0.00024 -0.00003 -0.00023 -0.00001 -0.00037 -0.00004 -0.00038 -0.00005 -0.00020 0.00007 0.00008 0.00007 0.00007 -0.00008 -0.00003 -0.00007 -0.00003 0.00007 -0.00004 0.00007 -0.00004 0.00006 0.00002 0.00004 0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00002 -0.00007 -0.00008 0.00001 -0.00008 0.00001 -0.00007 0.00033 0.00020 0.00039 0.00039 0.00031 0.00034 0.00022 0.00019 -0.00041 0.00023 0.00018 -0.00041 0.00026 0.00019 -0.00049 0.00028 0.00018 -0.00049 0.00025 0.00019 -0.00046 0.00023 0.00018 -0.00043 -0.00020 0.00019 0.00001 -0.00013 0.00009 0.00004 -0.00006 -0.00001 0.00007 -0.00005 0.00001 0.00004 -0.00009 0.00027 -0.00018 -0.00017 0.00035 -0.00018 0.00005 -0.00002 -0.00006 -0.00003 -0.00004 0.00011 -0.00003 -0.00005 0.00006 0.00010 -0.00004 -0.00004 0.00002 -0.00005 -0.00003 0.00016 -0.00013 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00017 -0.00012 0.00050 0.00053 -0.00025 -0.00027 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-0.00009 0.00002 0.00012 0.00007 0.00022 -0.00036 0.00448 0.00459 -0.00141 -0.00139 -0.00125 0.00372 0.00307 -0.00134 -0.00171 -0.00156 0.00638 0.00491 -0.00639 -0.00620 -0.00594 0.00448 0.00271 -0.00564 -0.00559 -0.00594 0.00082 0.00062 0.00172 0.00098 -0.00158 -0.00087 -0.00061 0.00010 0.00040 0.00008 -0.00055 -0.00087 -0.00086 0.00000 0.00009 0.00095 0.00004 -0.00042 -0.00065 -0.00111 -0.00062 0.00013 0.00008 0.00082 -0.00100 0.00061 -0.00072 0.00090 -0.00122 0.00073 -0.00079 0.00116 0.00043 0.00033 -0.00042 -0.00051 -0.00015 0.00045 -0.00088 -0.00029 -0.00060 -0.00040 -0.00048 -0.00028 -0.00044 0.00030 -0.00112 -0.00038 0.00140 0.00122 -0.00001 -0.00019 0.00220 0.00149 0.00050 -0.00021 2.64409 2.78562 2.64413 2.78571 2.67812 2.76127 2.67809 2.76133 2.66224 1.88176 2.66205 1.88171 2.81695 2.69292 2.66941 2.69282 2.66937 2.65080 2.06622 2.65076 2.06619 2.68122 2.06657 2.68127 2.06664 2.67934 2.67961 2.69079 2.69071 2.08063 2.08372 2.08378 2.08373 2.08371 2.08068 2.09130 2.09180 2.07875 2.09180 2.07875 2.09127 2.11478 2.11641 2.05533 2.05508 1.86265 1.86308 2.10376 2.10777 2.07165 2.10378 2.10776 2.07164 2.07686 2.09403 2.11098 2.07687 2.09403 2.11096 2.13536 2.10942 2.03785 2.13553 2.10922 2.03790 1.99095 2.21730 2.07489 1.99032 2.21820 2.07461 2.19750 1.94682 2.13882 2.19739 1.94692 2.13882 2.14610 2.06830 2.06878 2.14642 2.06787 2.06889 1.81720 1.94187 1.94170 1.92887 1.92884 1.90447 1.94231 1.94219 1.81694 1.90449 1.92860 1.92841 1.93619 1.93543 1.84252 1.91525 1.91722 1.91609 1.93548 1.84253 1.93583 1.91608 1.91539 1.91738 -3.13351 -0.00264 3.13938 -1.06591 1.06161 -3.13473 -0.00385 1.06013 -1.06806 3.13776 -0.02856 3.10220 -1.04574 1.08722 -3.12172 -0.03193 3.09854 1.08785 -3.12107 -1.04508 3.12964 -0.00787 3.13125 -0.00659 -0.58958 2.55223 2.55183 -0.58954 -3.13780 -0.05091 0.00397 3.09086 3.13875 -0.03986 -0.00302 3.10155 -3.13801 -0.05128 0.00337 3.09009 3.13863 -0.03914 -0.00275 3.10266 3.12651 -0.00313 0.04017 -3.08947 3.12653 -0.00280 0.04035 -3.08898 3.13286 0.00104 0.02686 -3.10496 3.13323 0.00138 0.02642 -3.10542 0.01524 -3.13045 -3.13754 -0.00004 0.01427 -3.13108 -3.13849 -0.00066 0.00763 -3.13005 3.13882 0.00113 0.00852 -3.12949 3.13943 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000076 0.009232 0.002742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.240794e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 19 19 19 20 20 20 21 21 21 22 22 22 13 19 14 20 15 21 16 22 17 27 18 28 8 9 11 10 12 15 23 16 24 13 25 14 26 17 18 17 18 29 30 31 32 33 34 35 36 37 38 39 40 1.3993 1.474 1.3992 1.474 1.4177 1.4612 1.4177 1.4612 1.4094 0.996 1.4094 0.996 1.491 1.425 1.4126 1.425 1.4125 1.4026 1.0933 1.4026 1.0932 1.4186 1.0935 1.4186 1.0936 1.4179 1.4177 1.4237 1.4237 1.101 1.1026 1.1026 1.1026 1.1026 1.101 1.1066 1.1069 1.1 1.1069 1.1 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 13 14 15 16 17 18 8 8 9 7 7 10 7 7 15 8 8 16 7 7 13 8 8 14 1 1 11 2 2 12 3 3 9 4 4 10 5 5 13 6 6 14 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 22 27 28 9 11 11 10 12 12 15 23 23 16 24 24 13 25 25 14 26 26 11 17 17 12 18 18 9 17 17 10 18 18 13 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.1896 121.1713 117.7257 117.7143 106.6747 106.7038 120.5215 120.7542 118.7243 120.522 120.7561 118.7219 118.9639 119.964 120.9972 118.9683 119.9624 120.9943 122.3412 120.8312 116.7942 122.3386 120.8283 116.8014 114.0321 127.0968 118.8683 114.0531 127.0717 118.8727 125.9129 111.5282 122.5567 125.9056 111.5409 122.5513 123.0086 118.4458 118.5452 122.9816 118.4711 118.5468 104.1138 111.2688 111.2567 110.5142 110.5219 109.1045 111.2829 111.2789 104.1032 109.1047 110.5122 110.4972 110.9426 110.8915 105.5625 109.7235 109.8699 109.7751 110.9002 105.568 110.9077 109.7795 109.7312 109.8786 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 22 22 16 16 16 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 1 1 11 11 2 2 12 12 3 3 9 9 4 4 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 19 19 19 14 14 20 20 20 15 15 21 21 21 16 16 22 22 22 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 11 17 29 30 31 12 18 32 33 34 9 17 35 36 37 10 18 38 39 40 13 15 14 16 10 12 10 12 15 23 15 23 13 25 13 25 16 24 16 24 14 26 14 26 3 17 3 17 4 18 4 18 1 17 1 17 2 18 2 18 5 15 5 15 6 16 6 16 5 13 5 13 6 14 6 -179.7935 -0.4143 179.954 -60.9921 60.8971 -179.8202 -0.3962 60.8177 -61.0973 179.8701 -2.0022 177.4613 -59.5505 62.6483 -178.5212 -2.0863 177.3779 62.6527 -178.5038 -59.5379 179.268 -0.4864 179.3085 -0.4337 -33.69 146.2821 146.244 -33.7839 -179.8058 -2.9217 0.2589 177.143 179.8868 -2.2838 -0.1781 177.6513 -179.7971 -2.9143 0.2302 177.113 179.8657 -2.2501 -0.1616 177.7225 179.1935 -0.2143 2.3427 -177.0651 179.2065 -0.2022 2.357 -177.0517 179.4749 0.0403 1.5629 -177.8717 179.5289 0.0537 1.5645 -177.9108 0.9072 -179.3386 -179.7403 0.0139 0.8426 -179.4154 -179.758 -0.016 0.357 -179.4086 179.8414 0.0758 0.3622 -179.3917 179.8473 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:19,21,20,22,11,9,12,10,7,8,13,15,14,16,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s1;s2;s3;s4;s9;s10;s11;s12;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.245648 0.000000 4.806407 8.116458 0.000000 8.116249 4.806360 7.702889 0.000000 2.915612 8.669614 2.666618 8.895128 0.000000 8.669597 2.915545 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13228 0.85939 0.94347 0.89204 1.05287 1.16594 1.23407 0.21165 0.36052 0.40851 1.13228 0.85939 0.94347 0.89204 1.05723 1.14792 1.24772 0.21681 0.34438 0.41949 1.13222 0.85949 0.93417 0.89501 1.17198 1.09912 1.19220 0.39362 0.27638 0.36670 1.13222 0.85949 0.93416 0.89498 1.16966 1.07969 1.21398 0.39181 0.25763 0.38730 1.13225 0.85949 0.94214 0.90050 1.01547 1.20142 1.25723 0.27443 0.40624 0.47188 1.13225 0.85949 0.94214 0.90050 1.01131 1.19463 1.26819 0.26984 0.39978 0.48294 1.17429 0.81383 0.75023 0.43677 0.91169 0.88557 0.82987 -0.15165 -0.11049 0.04982 1.17429 0.81383 0.75023 0.43672 0.91168 0.89302 0.82242 -0.15298 -0.14004 0.08088 1.17422 0.81397 0.73819 0.54881 0.89918 0.90484 0.87036 0.12765 0.23861 0.26149 1.17422 0.81397 0.73819 0.54878 0.89897 0.91085 0.86457 0.12526 0.23525 0.26727 1.17428 0.81395 0.74380 0.57036 0.90038 0.90183 0.85016 0.17158 0.22959 0.22889 1.17428 0.81395 0.74380 0.57031 0.90131 0.90840 0.84264 0.17342 0.22568 0.23099 1.17435 0.81392 0.77182 0.28418 0.93864 0.81438 0.81897 -0.05870 0.04431 0.13093 1.17435 0.81392 0.77181 0.28420 0.94185 0.80875 0.82140 -0.05940 0.03059 0.14545 1.17433 0.81390 0.76707 0.27864 0.90859 0.81465 0.85228 -0.03952 0.00843 0.12234 1.17433 0.81390 0.76707 0.27861 0.90415 0.81713 0.85423 -0.03810 -0.01056 0.13989 1.17425 0.81394 0.75740 0.33225 0.76075 0.92741 0.90773 0.00103 0.18045 0.19613 1.17425 0.81394 0.75740 0.33222 0.76088 0.93049 0.90452 0.00027 0.17612 0.20116 1.17434 0.81420 0.75424 0.67622 0.69248 0.97955 0.97206 0.05582 0.18985 0.19698 1.17434 0.81420 0.75424 0.67623 0.69498 0.97627 0.97284 0.05618 0.18806 0.19840 1.17434 0.81427 0.75216 0.68068 0.95359 0.83115 0.86162 0.19175 0.12843 0.13646 1.17434 0.81427 0.75217 0.68068 0.95768 0.80942 0.87927 0.19454 0.11827 0.14380 0.51777 0.22109 0.51777 0.22100 0.51215 0.21120 0.51215 0.21119 0.46744 0.14790 0.46745 0.14787 0.51822 0.26215 0.51553 0.25040 0.51530 0.24922 0.51530 0.24923 0.51553 0.25038 0.51822 0.26216 0.51567 0.25127 0.51700 0.25680 0.51461 0.24646 0.51698 0.25679 0.51461 0.24646 0.51568 0.25129 -0.0757 5.1851 -0.1714 5.1885 -108.6206 -115.8766 -125.3094 -0.1442 -8.7929 0.5587 7.9816 0.7256 -8.7072 -0.1442 -8.7929 0.5587 -4.5476 68.9653 -74.4304 -4.0541 28.7482 -20.8663 -2.3299 24.8549 -24.0412 -41.1198 -7548.9287 -2082.6644 -1104.2137 -55.4437 -384.0442 -53.0204 24.6934 -381.2012 21.2258 -1518.8390 -1472.9786 -495.0474 5.7887 -182.5871 -30.2897 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 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:19,21,20,22,11,9,12,10,7,8,13,15,14,16,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s1;s2;s3;s4;s9;s10;s11;s12;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.002671 0.000000 4.871128 8.529113 0.000000 8.528377 4.870812 7.593775 0.000000 3.030470 8.814963 2.616523 9.042133 0.000000 8.814240 3.029167 9.042418 2.617343 10.025082 0.000000 3.692986 4.882530 3.779703 5.041752 4.267166 5.758063 0.000000 4.882298 3.693054 5.041797 3.779717 5.758116 4.267112 1.490985 0.000000 4.248430 6.089956 2.511890 5.406712 3.739672 6.593398 1.424974 2.532115 0.000000 6.089426 4.248230 5.406848 2.511827 6.593300 3.739805 2.532122 1.424975 3.023274 0.000000 2.363743 5.169792 4.193312 6.207189 3.757257 6.596595 1.412556 2.524338 2.441435 3.752885 0.000000 5.169628 2.363943 6.207363 4.193372 6.596824 3.756968 2.524334 1.412524 3.753014 2.441377 3.019213 0.000000 1.399330 6.521189 3.667071 7.452812 2.484788 8.000177 2.480236 3.841490 2.856730 4.960321 1.418571 4.412090 0.000000 6.520897 1.399192 7.453068 3.667104 8.000409 2.484289 3.841501 2.480213 4.960473 2.856612 4.412058 1.418611 5.816879 0.000000 3.775992 7.245696 1.417660 6.771390 2.434169 7.970166 2.435880 3.807290 1.402582 4.397376 2.783085 4.910389 2.442650 6.213433 0.000000 7.245168 3.775645 6.771583 1.417664 7.970134 2.434427 3.807348 2.435950 4.397428 1.402600 4.910323 2.783119 6.213334 2.442576 5.784717 0.000000 2.522275 7.462868 2.349054 7.702826 1.409444 8.617176 2.859178 4.350105 2.478592 5.226734 2.442296 5.209145 1.417860 6.605022 1.423724 6.589223 0.000000 7.462394 2.521767 7.703019 2.349245 8.617237 1.409361 4.350108 2.859182 5.226797 2.478552 5.209069 2.442280 6.604936 1.417738 6.589234 1.423735 7.209010 0.000000 1.474040 8.446858 5.212058 9.886256 2.805715 10.275411 4.974478 6.268060 5.253358 7.422497 3.747789 6.620791 2.503460 7.984282 4.438958 8.635687 3.020709 8.913874 0.000000 8.446688 1.473990 9.886744 5.210904 10.275949 2.803424 6.267975 4.974157 7.422688 5.252566 6.620723 3.747752 7.984379 2.503072 8.635940 4.437884 8.914133 3.019571 9.890538 0.000000 6.194058 8.813882 1.461153 7.202106 4.074196 8.903654 4.347097 5.310764 2.924684 5.339094 5.128101 6.559477 4.899187 7.641632 2.464170 6.595206 3.703149 7.661051 6.647041 10.068456 0.000000 8.812273 6.193561 7.201943 1.461155 8.902742 4.075011 5.310283 4.346738 5.338690 2.924325 6.558628 5.127818 7.640671 4.898970 6.594680 2.464028 7.660313 3.703174 10.067120 6.645781 6.639667 0.000000 5.340342 6.264272 2.805412 4.863556 4.611094 6.324595 2.186763 2.749563 1.093258 2.763018 3.434665 4.038797 3.949198 5.037025 2.177573 4.048111 3.467982 5.044474 6.329340 7.484713 2.632550 4.650396 0.000000 6.263570 5.340092 4.863688 2.805235 6.324334 4.611302 2.749532 2.186721 2.762960 1.093228 4.038561 3.434565 5.036749 3.949037 4.048007 2.177533 5.044322 3.467909 7.484387 6.328441 4.650551 2.632018 2.303753 0.000000 2.499874 4.606727 5.283983 6.342978 4.625292 6.351680 2.185036 2.757100 3.442681 4.058638 1.093513 2.775752 2.146313 4.064147 3.875738 4.997821 3.414135 5.033762 3.973820 6.039110 6.208859 6.881209 4.354470 4.547854 0.000000 4.606473 2.500428 6.343320 5.284119 6.351998 4.624983 2.757065 2.185015 4.058945 3.442677 2.775546 1.093561 4.064064 2.146468 4.998025 3.875843 5.033849 3.414195 6.039083 3.974331 6.882440 6.208622 4.548388 4.354405 2.319117 0.000000 3.991319 9.322062 2.012459 9.132286 0.996025 10.314601 4.619075 6.083380 3.793339 6.761600 4.386127 7.046552 3.268353 8.420026 2.392015 8.155811 1.945309 8.919180 3.787334 10.763473 3.396916 8.863138 4.482167 6.365658 5.350234 6.908112 0.000000 9.322129 3.990226 9.133314 2.013997 10.315374 0.996010 6.084120 4.619762 6.762422 3.794265 7.047139 4.386419 8.420617 3.268249 8.156604 2.392941 8.919930 1.945577 10.763760 3.784855 8.864580 3.398567 6.366538 4.483237 6.908538 5.350463 10.530356 0.000000 2.043646 8.703271 6.305676 10.533965 3.898745 10.721448 5.734366 6.908934 6.186853 8.118511 4.401524 7.087396 3.349104 8.388261 5.478258 9.252382 4.074949 9.403700 1.101001 10.105465 7.733821 10.806056 7.275721 8.269469 4.372351 6.408191 4.872337 11.269803 0.000000 2.137214 8.789456 5.009391 10.268593 2.557126 10.667816 5.243184 6.591093 5.349944 7.765059 4.139807 6.950461 2.837068 8.340033 4.407813 9.005522 3.031293 9.290397 1.102614 10.248520 6.439129 10.439732 6.379772 7.815922 4.500727 6.331987 3.455676 11.163202 1.810749 0.000000 2.137052 9.074727 5.002680 10.030209 2.556102 10.658647 5.236774 6.585436 5.339535 7.598163 4.137206 7.119749 2.836247 8.485407 4.397828 8.865245 3.025049 9.288269 1.102598 10.515759 6.446287 10.064193 6.381544 7.513916 4.486798 6.673559 3.456287 11.064833 1.810821 1.796464 0.000000 9.075201 2.137364 10.031182 5.000748 10.659684 2.552331 6.585589 5.236486 7.598656 5.338566 7.120049 4.137287 8.486002 2.835710 8.865926 4.396232 9.289022 3.023201 10.516587 1.102639 10.066043 6.444692 7.514484 6.380508 6.673964 4.487793 11.064971 3.452073 10.811973 10.799250 11.132216 0.000000 8.788398 2.137311 10.268885 5.009207 10.667860 2.556809 6.590999 5.243160 7.765219 5.349631 6.950062 4.140064 8.339607 2.837496 9.005557 4.407576 9.290244 3.031430 10.247441 1.102635 10.440871 6.438412 7.816371 6.379228 6.331466 4.501059 11.162567 3.454927 10.442899 10.703705 10.797257 1.796517 0.000000 8.703704 2.043469 10.534718 6.304571 10.722466 3.896425 6.909104 5.734220 8.118937 6.186217 7.087721 4.401589 8.388812 3.348707 9.252939 5.477285 9.404356 4.073861 10.106056 1.101012 10.807647 7.732625 8.269951 7.275006 6.408737 4.372985 11.269956 4.869755 10.221620 10.444616 10.811749 1.810756 1.810588 0.000000 6.440375 8.343781 2.124964 6.891713 4.591055 8.450399 4.256555 5.057490 2.898951 5.099109 5.165288 6.204734 5.113295 7.216780 2.767647 6.263420 4.059024 7.246086 7.011175 9.555809 1.106620 6.455073 2.412376 4.544817 6.210351 6.528845 4.010629 8.439913 8.073009 6.729471 6.974387 9.465018 10.009749 10.280479 0.000000 6.491354 8.682952 2.124560 6.540654 4.627045 8.462037 4.291270 5.086819 2.915943 4.865367 5.212182 6.433983 5.162015 7.419958 2.789106 6.080358 4.097564 7.270329 7.059446 9.877995 1.106921 5.825685 2.437263 4.018793 6.250659 6.905759 4.038243 8.326397 8.123175 7.011403 6.783508 9.874732 10.144749 10.692539 1.810158 0.000000 6.919795 9.897813 2.051189 8.192269 4.447019 9.963990 5.410597 6.409479 3.996364 6.417560 6.098452 7.649204 5.707358 8.735168 3.345517 7.653372 4.397821 8.740817 7.181691 11.151362 1.099995 7.538438 3.727307 5.687952 7.189254 7.940666 3.596304 9.894197 8.282103 6.885267 6.898282 11.128065 11.534908 11.883110 1.806119 1.805316 0.000000 8.680992 6.491746 6.539606 2.124675 8.460242 4.628506 5.085750 4.290578 4.864198 2.915152 6.432639 5.212017 7.418420 5.162280 6.079011 2.789088 7.268830 4.098067 9.876367 7.059424 5.824906 1.106927 4.017861 2.435717 6.904249 6.250679 8.323949 4.040320 10.690702 10.143319 9.872577 6.783508 7.011857 8.123158 5.565091 5.045168 6.682839 0.000000 9.896185 6.919492 8.191881 2.051257 9.962928 4.448199 6.409011 5.410320 6.417042 3.996056 7.648405 6.098326 8.734193 5.707356 7.652701 3.345476 8.739985 4.398061 11.149943 7.180611 7.538085 1.099986 5.687594 3.726747 7.939537 7.189180 9.892568 3.598156 11.881458 11.533694 11.126060 6.896710 6.884848 8.281048 7.348992 6.683239 8.377224 1.805363 0.000000 8.341510 6.438264 6.892408 2.124520 8.449811 4.590479 5.056914 4.255797 5.099147 2.898431 6.203448 5.164066 7.215538 5.111799 6.263400 2.766825 7.245524 4.057858 9.553843 7.008068 6.456047 1.106603 4.545443 2.412427 6.526713 6.208998 8.439186 4.011270 10.278164 10.008011 9.462624 6.971123 6.726540 8.070051 6.450544 5.566770 7.350435 1.810235 1.806195 0.000000 0.4215520 0.1384487 0.1093575 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= 245 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11775 LenP2D= 36653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.55D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 244 244 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1070.11540563276 -1070.17753488950 -0.062129256743 -1070.35998271792 -0.182447828419 -1070.38772049258 -0.027737774653 -1070.42593858907 -0.038218096489 -1070.42914588644 -0.003207297372 -1070.42925745849 -0.000111572057 -1070.42929929180 -0.000041833307 -1070.42930370959 -0.000004417793 -1070.42941714649 -0.000113436899 -1070.42942172598 -0.000004579485 -1070.42942121291 0.000000513068 -1070.42942185350 -0.000000640591 -1070.42942186140 -0.000000007895 -1070.42942186183 -0.000000000434 -1070.42942186191 -0.000000000080 -1070.42942186192 -0.000000000006 -1070.42942186 17 1.066599753008e+03 -6.061284185703e+03 2.146097875989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97631397e-02 2.03998105e+00 -6.74148975e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001306773 -0.008730479 0.006243192 -0.001042221 -0.009126901 -0.005651383 0.013766904 0.004681722 -0.002275672 -0.013913293 0.004469768 0.002030068 0.023728250 0.014953418 -0.008389038 -0.024152641 0.014762981 0.007384515 -0.012213272 0.000535140 -0.001389055 0.012208093 0.000932173 0.001323848 -0.000396142 0.003929458 0.000101597 0.000261819 0.003945401 -0.000362830 0.003003682 0.000471452 -0.002409523 -0.003021296 0.000576348 0.002418852 -0.016886335 0.003088313 -0.004540392 0.016834478 0.003888987 0.004372459 0.001681837 -0.010305382 0.008568955 -0.001397201 -0.010936794 -0.007948694 -0.013978224 -0.005777704 0.002713508 0.014131723 -0.005550341 -0.002351293 0.001030135 -0.011771733 0.008314059 -0.000678106 -0.012309313 -0.007587619 0.014161808 0.001371700 0.001864005 -0.014189604 0.000788670 -0.001836763 -0.002899105 0.003569033 -0.003456985 0.002796876 0.003850193 0.003209597 -0.000337472 -0.001241126 0.001279032 0.000352030 -0.001336439 -0.001217595 -0.004491276 -0.001823565 0.001673322 0.004555666 -0.001808163 -0.001519032 0.007363365 -0.002989980 0.002733502 0.005793856 -0.001638291 -0.000279357 0.005482631 0.000022061 0.002294869 -0.005514579 -0.000273443 -0.002289688 -0.005738341 -0.001781565 0.000393121 -0.007274577 -0.003377697 -0.002527863 -0.004695838 -0.000387717 -0.006454019 -0.005939198 0.005989527 0.000423990 -0.003329799 0.006304308 -0.005316999 0.005760944 0.006147808 -0.000833258 0.003146716 0.006733640 0.004879574 0.004720932 0.000154531 0.006414994 0.024152641 0.007003487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.44924996308 -1070.44963724776 -0.000387284678 -1070.44962866661 0.000008581149 -1070.44964192696 -0.000013260350 -1070.44969381997 -0.000051893016 -1070.44969472242 -0.000000902446 -1070.44969397584 0.000000746578 -1070.44969642551 -0.000002449664 -1070.44969647180 -0.000000046290 -1070.44969647203 -0.000000000236 -1070.44969647207 -0.000000000033 -1070.44969647214 -0.000000000080 -1070.44969647 12 1.065479021086e+03 -6.011504312040e+03 2.121733265568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806798 -18.806755 -18.782907 -18.782869 -18.779316 -18.779306 -9.964680 -9.964667 -9.962623 -9.962597 -9.960239 -9.960209 -9.959758 -9.959744 -9.930915 -9.930885 -9.910787 -9.910646 -9.900412 -9.900391 -9.890047 -9.890039 -0.986175 -0.986145 -0.959166 -0.959102 -0.946236 -0.946192 -0.783870 -0.764953 -0.704754 -0.689577 -0.688323 -0.663998 -0.646411 -0.633039 -0.623259 -0.614818 -0.568370 -0.546950 -0.541731 -0.516242 -0.499863 -0.492613 -0.480966 -0.451476 -0.449932 -0.444112 -0.437756 -0.424168 -0.423515 -0.419924 -0.414415 -0.397705 -0.396266 -0.395610 -0.393536 -0.380468 -0.371529 -0.360033 -0.355695 -0.353081 -0.351979 -0.334084 -0.324191 -0.311076 -0.310170 -0.306506 -0.300463 -0.296851 -0.295122 -0.294876 -0.287347 -0.267888 -0.264714 -0.264587 -0.240801 -0.193468 -0.183047 -0.177092 -0.162540 -0.042667 -0.021867 -0.016120 0.011491 0.012446 0.014189 0.054756 0.055999 0.077356 0.078783 0.085730 0.090992 0.104040 0.106251 0.111402 0.117269 0.117818 0.129088 0.146422 0.151632 0.155490 0.156636 0.158749 0.159628 0.170599 0.178181 0.181479 0.193685 0.193982 0.194072 0.195538 0.196747 0.210237 0.214163 0.222212 0.222481 0.230233 0.239160 0.244365 0.245372 0.245421 0.250027 0.253941 0.267403 0.277897 0.284365 0.287134 0.295523 0.296481 0.301792 0.304682 0.306404 0.311562 0.320671 0.329192 0.340642 0.342661 0.347397 0.358365 0.358988 0.367267 0.378368 0.391354 0.392152 0.399568 0.404644 0.406586 0.416251 0.420631 0.428290 0.437098 0.439061 0.442718 0.449864 0.459071 0.468101 0.488877 0.494074 0.508434 0.524166 0.526228 0.538963 0.545567 0.565524 0.567925 0.582569 0.593844 0.604619 0.616989 0.639674 0.641954 0.669330 0.669404 0.692504 0.693624 0.706784 0.723492 0.742828 0.761800 0.778655 0.785691 0.802886 0.806767 0.807480 0.827450 0.829691 0.848368 0.849564 0.862756 0.868991 0.880552 0.882238 0.921980 0.936536 0.960121 0.963538 0.977785 0.996326 1.023801 1.028605 1.039423 1.044446 1.053117 1.054136 1.072522 1.075326 1.081357 1.082156 1.085891 1.090015 1.105553 1.110022 1.111956 1.121668 1.156032 1.156186 1.164135 1.165910 1.209426 1.233854 1.241494 1.295416 1.307413 1.377382 1.381838 1.433709 1.454737 1.730538 1.748964 1.770889 1.771127 1.810434 1.828065 22.241778 22.423684 22.501700 22.503608 22.532818 22.537595 22.562353 22.591025 22.592462 22.657535 22.677297 22.714086 22.721950 22.727495 22.787214 22.822330 41.526240 41.531413 41.542609 41.542630 41.576168 41.583966 29.117058 29.117058 29.117062 29.117064 29.116690 29.116699 15.954603 15.955619 15.958526 15.958525 15.955507 15.956368 15.954836 15.955027 15.958300 15.958307 15.954937 15.953380 15.952662 15.953519 15.952580 15.953479 2.453068 2.453048 2.565312 2.565425 2.659024 2.658869 1.569489 1.642628 1.740944 1.718393 1.736573 1.717838 1.620672 1.761725 1.649715 1.698599 1.669135 1.660046 1.656162 1.724174 1.534654 1.725427 1.662973 1.749636 1.595954 1.655018 1.611057 1.200943 1.175947 1.459686 1.429337 1.485133 1.202686 1.187959 1.372418 1.484326 1.302910 1.201780 1.278399 1.404064 1.579436 1.476669 1.661058 1.964960 2.266698 1.797858 1.834113 1.594639 1.702362 1.997467 1.918362 1.839340 2.225849 2.206952 1.714864 1.756401 1.706558 1.963177 1.903796 1.649283 1.664590 1.710863 1.939050 2.008743 1.878869 1.966926 1.972699 1.162669 1.230691 1.846990 1.737140 1.904185 1.486096 1.974427 1.511077 1.251911 1.739133 1.725254 1.625079 1.411132 1.510356 1.355925 1.292203 1.510346 1.953846 2.018300 1.543776 1.309181 2.522318 1.761885 1.418353 1.995294 1.805527 1.180188 1.154437 1.548889 1.387528 1.440603 1.216352 1.391904 1.627054 1.578301 1.148945 1.595363 2.101140 1.778422 1.398551 1.821628 1.710756 1.461272 1.731304 1.826753 1.445900 1.699250 1.600789 1.555658 1.533302 2.303922 2.360923 1.575365 2.070263 1.715220 1.666004 1.757370 1.914670 1.704582 2.594877 1.528833 1.973700 1.914995 2.097052 2.724308 2.516851 1.560477 1.636685 1.632276 2.140078 2.192111 1.885683 1.837242 2.095610 1.849489 2.869904 2.105489 2.252967 2.162800 2.408270 2.801241 3.289646 2.408282 2.359205 2.378392 2.561941 2.335180 2.530370 2.377379 2.572479 2.689329 2.266032 2.618910 2.591005 2.759670 2.737361 2.460873 2.612312 2.734267 2.815110 2.803498 2.919483 2.571812 2.725956 2.897901 3.001645 2.719767 2.905214 2.706658 2.874355 2.748732 2.752761 2.690845 2.571513 2.646023 2.845914 2.604933 2.537202 2.644269 2.807179 2.834269 2.816597 2.956267 2.793107 2.859153 2.935466 3.081357 2.948399 2.975668 3.002316 2.943901 2.957830 3.188303 2.778523 2.864276 2.911267 2.920628 2.963691 3.017184 5.186821 5.207373 5.216147 5.237310 5.444141 5.464600 57.409725 57.405113 57.390628 57.390066 57.390638 57.390186 57.414232 57.407784 57.408444 57.407702 57.399514 57.393587 57.401163 57.398606 57.388448 57.379691 105.845305 105.844673 105.842919 105.843015 105.839901 105.839191 1.065479021086D+03 PT3778.900S 2018-02-23T22:24:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.260747 -0.260742 -0.320910 -0.320929 -0.461057 -0.461069 0.410064 0.409950 -0.577332 -0.577333 -0.584815 -0.584804 0.267197 0.267085 0.299296 0.299339 -0.051339 -0.051250 -0.505734 -0.505744 -0.524446 -0.524426 0.261140 0.261226 0.276648 0.276654 0.384661 0.384680 0.219624 0.234073 0.235482 0.235471 0.234097 0.219619 0.233060 0.226198 0.238925 0.226226 0.238935 0.233025 0.00000 -18.77931 -9.96468 -9.96467 -9.96262 -9.96260 -9.96024 -9.96021 -9.95976 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0.29648 0.30179 0.30468 0.30640 0.31156 0.32067 0.32919 0.34064 0.34266 0.34740 0.35837 0.35899 0.36727 0.37837 0.39135 0.39215 0.39957 0.40464 0.40659 0.41625 0.42063 0.42829 0.43710 0.43906 0.44272 0.44986 0.45907 0.46810 0.48888 0.49407 0.50843 0.52417 0.52623 0.53896 0.54557 0.56552 0.56792 0.58257 0.59384 0.60462 0.61699 0.63967 0.64195 0.66933 0.66940 0.69250 0.69362 0.70678 0.72349 0.74283 0.76180 0.77865 0.78569 0.80289 0.80677 0.80748 0.82745 0.82969 0.84837 0.84956 0.86276 0.86899 0.88055 0.88224 0.92198 0.93654 0.96012 0.96354 0.97778 0.99633 1.02380 1.02861 1.03942 1.04445 1.05312 1.05414 1.07252 1.07533 1.08136 1.08216 1.08589 1.09002 1.10555 1.11002 1.11196 1.12167 1.15603 1.15619 1.16414 1.16591 1.20943 1.23385 1.24149 1.29542 1.30741 1.37738 1.38184 1.43371 1.45474 1.73054 1.74896 1.77089 1.77113 1.81043 1.82806 22.24178 22.42368 22.50170 22.50361 22.53282 22.53760 22.56235 22.59103 22.59246 22.65754 22.67730 22.71409 22.72195 22.72750 22.78721 22.82233 41.52624 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-0.00707 -0.00059 0.12233 -0.12624 0.01614 0.01529 -0.00491 0.03037 -0.02854 0.01538 -0.01008 0.00299 0.01095 0.01691 -0.00742 -0.00320 0.01896 0.01958 0.03259 -0.00504 -0.01680 -0.01900 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13231 0.85940 0.94290 0.90115 1.04494 1.10592 1.28143 0.22848 0.33056 0.45417 1.13231 0.85940 0.94290 0.90113 1.05040 1.09035 1.29161 0.23445 0.31663 0.46196 1.13227 0.85948 0.93451 0.90751 1.15642 1.00279 1.28260 0.39711 0.21297 0.45810 1.13227 0.85948 0.93453 0.90750 1.15467 0.99063 1.29646 0.39575 0.20203 0.47025 1.13229 0.85947 0.94451 0.90768 1.01770 1.14157 1.29816 0.29857 0.33939 0.51463 1.13229 0.85947 0.94450 0.90765 1.01298 1.13986 1.30466 0.29333 0.33756 0.52174 1.17433 0.81385 0.74976 0.45692 0.90246 0.90322 0.80231 -0.14222 -0.23141 0.13623 1.17433 0.81385 0.74976 0.45695 0.90234 0.90782 0.79785 -0.14340 -0.25775 0.16355 1.17424 0.81399 0.73663 0.57171 0.89528 0.91885 0.84374 0.12127 0.20825 0.27371 1.17424 0.81399 0.73662 0.57173 0.89491 0.92321 0.83977 0.11962 0.20447 0.27929 1.17429 0.81398 0.74212 0.59136 0.89604 0.92494 0.82084 0.16413 0.21255 0.22660 1.17429 0.81398 0.74212 0.59137 0.89702 0.92907 0.81572 0.16550 0.20770 0.23013 1.17440 0.81394 0.76811 0.31889 0.92691 0.79459 0.82537 -0.06676 -0.00460 0.18830 1.17440 0.81394 0.76812 0.31874 0.93043 0.78876 0.82780 -0.06756 -0.01270 0.19714 1.17438 0.81389 0.76399 0.32645 0.90119 0.79541 0.85453 -0.04844 -0.05211 0.19311 1.17438 0.81389 0.76399 0.32644 0.89589 0.79934 0.85588 -0.04647 -0.06564 0.20465 1.17430 0.81396 0.75715 0.36039 0.75640 0.93136 0.88436 0.00863 0.13994 0.21485 1.17430 0.81396 0.75716 0.36026 0.75650 0.93348 0.88224 0.00710 0.13722 0.21917 1.17437 0.81428 0.75153 0.68002 0.69053 0.96828 0.96900 0.06127 0.18601 0.20364 1.17437 0.81428 0.75152 0.68002 0.69412 0.96347 0.97022 0.06230 0.18374 0.20492 1.17436 0.81431 0.74891 0.68430 0.94079 0.75972 0.93101 0.19546 0.10051 0.17059 1.17436 0.81431 0.74891 0.68433 0.94613 0.74370 0.94169 0.19877 0.09254 0.17523 0.51543 0.23509 0.51545 0.23504 0.51134 0.21941 0.51132 0.21945 0.46832 0.14434 0.46832 0.14434 0.51425 0.26234 0.51232 0.25380 0.51237 0.25429 0.51233 0.25423 0.51232 0.25388 0.51426 0.26236 0.51138 0.25940 0.51194 0.26505 0.51289 0.24541 0.51194 0.26508 0.51290 0.24542 0.51139 0.25939 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 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281253 -0.281144 -0.343739 -0.343575 -0.453972 -0.454042 0.434549 0.434696 -0.557666 -0.557856 -0.566849 -0.566890 0.260877 0.260936 0.277598 0.277644 -0.041335 -0.041383 -0.498926 -0.498964 -0.519944 -0.519969 0.249478 0.249518 0.269254 0.269224 0.387342 0.387333 0.223414 0.233881 0.233343 0.233437 0.233796 0.223377 0.229216 0.223014 0.241690 0.222983 0.241684 0.229224 0.00000 -3.42408674e-02 2.28898736e+00 -7.15996605e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0870 5.8180 -0.1820 5.8215 -113.5218 -106.9364 -130.9796 -0.1294 -2.9218 0.2983 3.6242 10.2095 -13.8337 -0.1294 -2.9218 0.2983 -4.6007 100.2095 -76.4865 -4.0177 20.3154 -21.4145 -0.5075 14.4880 -23.6676 -33.6185 -8031.4422 -2614.9179 -540.6902 -61.7263 -323.0442 -40.4657 43.9203 -381.8216 38.8989 -1494.1437 -1500.1519 -551.7037 2.5193 -147.4251 -29.6098 0 -1070.4496965 4.575E-9 1.136E-4 2.6944902,7.5905135,-10.2850037,-0.0961822,-2.1722978,0.2217795 C01 [X(C16H18O6)] -0.0342409 2.2889874 -0.0715997 @ 0.000099702 -0.000022056 -0.000124582 -0.000069370 0.000000520 0.000081301 -0.000115923 -0.000258407 -0.000175248 0.000113478 -0.000260346 0.000141911 -0.000258485 0.000047736 -0.000033878 0.000253056 0.000218203 0.000068888 -0.000103405 0.000014055 0.000039687 0.000093147 0.000042734 -0.000032505 -0.000100321 -0.000157125 -0.000107637 0.000099516 -0.000164807 0.000087315 -0.000182114 0.000137883 0.000076692 0.000146425 0.000099233 -0.000095391 0.000023381 -0.000044457 0.000061375 0.000047641 -0.000101728 -0.000021029 0.000238219 0.000331371 0.000113546 -0.000288881 0.000329223 -0.000161115 0.000391614 -0.000091540 0.000023036 -0.000364295 -0.000025786 0.000044220 -0.000044044 0.000059789 0.000015266 -0.000008218 -0.000052216 -0.000066169 0.000052449 0.000058498 0.000138826 -0.000036341 0.000017200 -0.000082724 -0.000032271 0.000097223 -0.000009076 0.000032185 0.000106037 0.000018283 -0.000003276 -0.000075459 -0.000030383 0.000003685 -0.000067260 0.000033622 -0.000024222 -0.000160651 0.000070046 0.000040585 -0.000164098 -0.000070230 0.000006235 -0.000018151 0.000020004 0.000022315 0.000005073 -0.000058792 0.000030062 0.000052305 0.000060685 -0.000021284 0.000013648 -0.000037144 -0.000023988 -0.000012024 0.000032658 -0.000007908 -0.000030521 -0.000021744 -0.000005434 -0.000006640 -0.000075876 -0.000058929 0.000008220 0.000018617 -0.000002004 0.000026932 -0.000005211 0.000050077 0.000003239 -0.000020448 -0.000005262 0.000026380 0.000003816 0.000012203 0.000017769 0.000079389 288.1675999999998 AuxInfo=1/0/N:19,21,20,22,11,9,12,10,7,8,13,15,14,16,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s1;s2;s3;s4;s9;s10;s11;s12;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000256604 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:19,21,20,22,11,9,12,10,7,8,13,15,14,16,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s1;s2;s3;s4;s9;s10;s11;s12;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9105.inp" -scrdir="/scratch/" chk=000256604-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256604 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000399 0.000111 0.082811 0.026819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.337618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1753.8423139829 256 600 256 81 81 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 40 40 40 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 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:19,21,20,22,11,9,12,10,7,8,13,15,14,16,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s1;s2;s3;s4;s9;s10;s11;s12;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.002671 0.000000 4.871128 8.529113 0.000000 8.528377 4.870812 7.593775 0.000000 3.030470 8.814964 2.616523 9.042133 0.000000 8.814240 3.029167 9.042418 2.617343 10.025082 0.000000 3.692987 4.882530 3.779703 5.041751 4.267167 5.758063 0.000000 4.882299 3.693054 5.041797 3.779717 5.758117 4.267112 1.490985 0.000000 4.248430 6.089957 2.511889 5.406713 3.739672 6.593399 1.424974 2.532116 0.000000 6.089427 4.248230 5.406848 2.511827 6.593301 3.739805 2.532122 1.424975 3.023275 0.000000 2.363743 5.169793 4.193312 6.207189 3.757257 6.596595 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8.446859 5.212057 9.886256 2.805715 10.275412 4.974479 6.268060 5.253359 7.422497 3.747789 6.620791 2.503460 7.984283 4.438957 8.635688 3.020709 8.913874 0.000000 8.446689 1.473990 9.886743 5.210904 10.275949 2.803424 6.267975 4.974157 7.422689 5.252566 6.620723 3.747752 7.984378 2.503073 8.635940 4.437884 8.914133 3.019571 9.890539 0.000000 6.194057 8.813882 1.461153 7.202106 4.074196 8.903653 4.347096 5.310764 2.924683 5.339094 5.128101 6.559477 4.899187 7.641631 2.464171 6.595206 3.703149 7.661050 6.647041 10.068456 0.000000 8.812273 6.193561 7.201942 1.461155 8.902741 4.075011 5.310282 4.346738 5.338690 2.924324 6.558627 5.127817 7.640671 4.898969 6.594680 2.464027 7.660313 3.703173 10.067120 6.645781 6.639666 0.000000 5.340342 6.264272 2.805412 4.863556 4.611095 6.324595 2.186763 2.749564 1.093258 2.763018 3.434665 4.038798 3.949199 5.037024 2.177574 4.048111 3.467983 5.044474 6.329341 7.484713 2.632550 4.650395 0.000000 6.263570 5.340093 4.863687 2.805235 6.324335 4.611302 2.749532 2.186721 2.762961 1.093228 4.038561 3.434566 5.036749 3.949037 4.048008 2.177534 5.044322 3.467909 7.484388 6.328441 4.650550 2.632017 2.303753 0.000000 2.499874 4.606727 5.283983 6.342978 4.625292 6.351680 2.185037 2.757101 3.442681 4.058638 1.093513 2.775752 2.146312 4.064147 3.875738 4.997822 3.414135 5.033762 3.973821 6.039111 6.208859 6.881208 4.354470 4.547854 0.000000 4.606473 2.500428 6.343320 5.284119 6.351998 4.624983 2.757066 2.185015 4.058946 3.442677 2.775547 1.093560 4.064064 2.146468 4.998025 3.875844 5.033849 3.414195 6.039084 3.974331 6.882439 6.208621 4.548388 4.354406 2.319118 0.000000 3.991319 9.322063 2.012459 9.132287 0.996025 10.314601 4.619076 6.083381 3.793339 6.761600 4.386128 7.046552 3.268354 8.420026 2.392015 8.155812 1.945310 8.919180 3.787334 10.763474 3.396916 8.863138 4.482168 6.365659 5.350235 6.908113 0.000000 9.322130 3.990226 9.133314 2.013997 10.315374 0.996010 6.084120 4.619761 6.762422 3.794264 7.047139 4.386419 8.420616 3.268249 8.156604 2.392941 8.919931 1.945577 10.763760 3.784855 8.864579 3.398568 6.366538 4.483237 6.908538 5.350462 10.530357 0.000000 2.043646 8.703271 6.305677 10.533966 3.898745 10.721449 5.734367 6.908935 6.186854 8.118512 4.401525 7.087396 3.349104 8.388261 5.478258 9.252383 4.074949 9.403700 1.101001 10.105466 7.733821 10.806055 7.275722 8.269470 4.372352 6.408191 4.872337 11.269804 0.000000 2.137214 8.789457 5.009391 10.268594 2.557127 10.667816 5.243185 6.591094 5.349945 7.765059 4.139808 6.950461 2.837069 8.340033 4.407813 9.005523 3.031293 9.290397 1.102614 10.248521 6.439129 10.439732 6.379772 7.815923 4.500727 6.331987 3.455677 11.163202 1.810750 0.000000 2.137052 9.074727 5.002680 10.030209 2.556101 10.658646 5.236773 6.585436 5.339535 7.598162 4.137206 7.119748 2.836247 8.485407 4.397827 8.865244 3.025048 9.288269 1.102598 10.515759 6.446286 10.064192 6.381544 7.513916 4.486798 6.673558 3.456287 11.064833 1.810821 1.796465 0.000000 9.075201 2.137363 10.031181 5.000748 10.659684 2.552331 6.585589 5.236485 7.598656 5.338566 7.120049 4.137286 8.486001 2.835710 8.865926 4.396231 9.289022 3.023201 10.516587 1.102638 10.066043 6.444692 7.514483 6.380508 6.673964 4.487792 11.064971 3.452072 10.811973 10.799250 11.132215 0.000000 8.788398 2.137311 10.268885 5.009207 10.667860 2.556809 6.590999 5.243160 7.765219 5.349631 6.950061 4.140064 8.339606 2.837497 9.005557 4.407576 9.290245 3.031430 10.247442 1.102635 10.440871 6.438412 7.816371 6.379228 6.331466 4.501059 11.162568 3.454927 10.442900 10.703705 10.797257 1.796517 0.000000 8.703704 2.043469 10.534717 6.304571 10.722466 3.896425 6.909104 5.734219 8.118937 6.186216 7.087721 4.401588 8.388811 3.348707 9.252938 5.477285 9.404356 4.073860 10.106057 1.101011 10.807647 7.732624 8.269950 7.275006 6.408737 4.372985 11.269957 4.869754 10.221621 10.444616 10.811749 1.810756 1.810588 0.000000 6.440375 8.343782 2.124964 6.891713 4.591055 8.450399 4.256555 5.057490 2.898951 5.099109 5.165288 6.204735 5.113295 7.216780 2.767647 6.263421 4.059024 7.246086 7.011175 9.555809 1.106620 6.455073 2.412377 4.544818 6.210351 6.528846 4.010629 8.439914 8.073010 6.729472 6.974386 9.465018 10.009750 10.280479 0.000000 6.491354 8.682952 2.124560 6.540654 4.627045 8.462037 4.291269 5.086819 2.915942 4.865367 5.212181 6.433983 5.162015 7.419957 2.789106 6.080358 4.097564 7.270329 7.059446 9.877995 1.106921 5.825684 2.437263 4.018793 6.250659 6.905759 4.038243 8.326396 8.123175 7.011404 6.783508 9.874731 10.144749 10.692538 1.810157 0.000000 6.919795 9.897814 2.051190 8.192270 4.447020 9.963990 5.410597 6.409480 3.996364 6.417561 6.098452 7.649205 5.707359 8.735167 3.345518 7.653372 4.397822 8.740817 7.181691 11.151362 1.099995 7.538438 3.727307 5.687952 7.189255 7.940667 3.596305 9.894197 8.282104 6.885267 6.898282 11.128065 11.534908 11.883110 1.806118 1.805317 0.000000 8.680992 6.491746 6.539606 2.124675 8.460242 4.628506 5.085750 4.290578 4.864198 2.915151 6.432639 5.212017 7.418419 5.162280 6.079011 2.789087 7.268830 4.098067 9.876367 7.059425 5.824906 1.106927 4.017860 2.435716 6.904249 6.250679 8.323949 4.040321 10.690703 10.143319 9.872576 6.783508 7.011857 8.123158 5.565091 5.045167 6.682839 0.000000 9.896186 6.919492 8.191881 2.051258 9.962929 4.448199 6.409011 5.410320 6.417042 3.996056 7.648405 6.098327 8.734193 5.707356 7.652701 3.345476 8.739986 4.398062 11.149944 7.180612 7.538085 1.099987 5.687594 3.726747 7.939538 7.189181 9.892569 3.598157 11.881459 11.533695 11.126060 6.896710 6.884848 8.281048 7.348993 6.683239 8.377224 1.805363 0.000000 8.341511 6.438264 6.892408 2.124520 8.449811 4.590479 5.056914 4.255797 5.099147 2.898431 6.203448 5.164066 7.215538 5.111799 6.263400 2.766825 7.245525 4.057858 9.553843 7.008068 6.456047 1.106603 4.545443 2.412427 6.526714 6.208998 8.439186 4.011270 10.278165 10.008012 9.462624 6.971123 6.726541 8.070051 6.450545 5.566770 7.350435 1.810234 1.806194 0.000000 C16H18O6 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 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:19,21,20,22,11,9,12,10,7,8,13,15,14,16,17,18,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s1s11;s2s12;s3s9;s4s10;s5s13s15;s6s14s16;s1;s2;s3;s4;s9;s10;s11;s12;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4215520 0.1384487 0.1093575 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= 14196 NPrTT= 72906 LenC2= 11775 LenP2D= 36653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.55D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 243 243 243 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1070.15633561796 -1070.20594208789 -0.049606469931 -1070.38926471680 -0.183322628905 -1070.41916634180 -0.029901625001 -1070.44570161649 -0.026535274696 -1070.44943462419 -0.003733007692 -1070.44954944909 -0.000114824902 -1070.44957269375 -0.000023244667 -1070.44957744897 -0.000004755214 -1070.44967813346 -0.000100684489 -1070.44967841095 -0.000000277492 -1070.44967842444 -0.000000013486 -1070.44967852801 -0.000000103575 -1070.44967854026 -0.000000012248 -1070.44967854088 -0.000000000625 -1070.44967854094 -0.000000000053 -1070.44967854091 0.000000000027 -1070.44967854 17 1.065479049537e+03 -6.011504252545e+03 2.121733210484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588926. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 7.36D+02 2.00D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.74D+02 2.43D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 7.76D-01 7.26D-02. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.29D-04 1.67D-03. 82 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 5.80D-08 1.89D-05. 15 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.60D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.78D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 580 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.189 0.002 231.536 1.977 -0.001 110.909 559.069 0.005 441.366 2.309 0.004 177.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3516.100S 2018-02-23T22:39:58.000+01:00 -18.80680 -18.80676 -18.78290 -18.78287 -18.77932 -18.77931 -9.96469 -9.96467 -9.96262 -9.96260 -9.96023 -9.96021 -9.95976 -9.95974 -9.93092 -9.93089 -9.91079 -9.91065 -9.90041 -9.90039 -9.89005 -9.89004 -0.98617 -0.98615 -0.95917 -0.95910 -0.94624 -0.94619 -0.78387 -0.76495 -0.70475 -0.68958 -0.68832 -0.66400 -0.64641 -0.63304 -0.62326 -0.61482 -0.56837 -0.54695 -0.54173 -0.51624 -0.49986 -0.49261 -0.48097 -0.45148 -0.44993 -0.44411 -0.43776 -0.42417 -0.42352 -0.41992 -0.41441 -0.39771 -0.39627 -0.39561 -0.39354 -0.38047 -0.37153 -0.36003 -0.35570 -0.35308 -0.35198 -0.33408 -0.32419 -0.31108 -0.31017 -0.30651 -0.30046 -0.29685 -0.29512 -0.29488 -0.28734 -0.26789 -0.26472 -0.26459 -0.24080 -0.19347 -0.18305 -0.17709 -0.16254 -0.04266 -0.02187 -0.01612 0.01149 0.01244 0.01419 0.05475 0.05600 0.07735 0.07877 0.08573 0.09099 0.10404 0.10625 0.11140 0.11727 0.11781 0.12909 0.14642 0.15164 0.15549 0.15663 0.15875 0.15963 0.17059 0.17817 0.18147 0.19368 0.19397 0.19407 0.19553 0.19674 0.21024 0.21417 0.22220 0.22246 0.23023 0.23915 0.24435 0.24536 0.24540 0.25000 0.25393 0.26736 0.27790 0.28436 0.28711 0.29552 0.29648 0.30178 0.30464 0.30637 0.31152 0.32065 0.32920 0.34064 0.34266 0.34741 0.35835 0.35898 0.36725 0.37833 0.39137 0.39216 0.39957 0.40468 0.40657 0.41626 0.42060 0.42831 0.43710 0.43907 0.44273 0.44987 0.45907 0.46808 0.48888 0.49406 0.50844 0.52418 0.52621 0.53896 0.54561 0.56551 0.56791 0.58256 0.59382 0.60463 0.61700 0.63966 0.64195 0.66933 0.66939 0.69249 0.69362 0.70679 0.72348 0.74282 0.76178 0.77866 0.78568 0.80289 0.80676 0.80748 0.82745 0.82969 0.84834 0.84956 0.86275 0.86898 0.88054 0.88224 0.92198 0.93654 0.96013 0.96354 0.97776 0.99632 1.02380 1.02861 1.03943 1.04445 1.05312 1.05413 1.07251 1.07532 1.08136 1.08215 1.08588 1.09000 1.10552 1.11001 1.11192 1.12165 1.15598 1.15617 1.16411 1.16589 1.20941 1.23383 1.24145 1.29542 1.30740 1.37737 1.38180 1.43370 1.45475 1.73054 1.74896 1.77091 1.77114 1.81044 1.82807 22.24178 22.42368 22.50170 22.50361 22.53281 22.53759 22.56235 22.59102 22.59246 22.65754 22.67730 22.71409 22.72195 22.72750 22.78722 22.82233 41.52624 41.53142 41.54261 41.54263 41.57617 41.58397 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 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281265 -0.281157 -0.343685 -0.343507 -0.453985 -0.454049 0.434564 0.434619 -0.557813 -0.557859 -0.566831 -0.566895 0.260896 0.261012 0.277617 0.277577 -0.041323 -0.041401 -0.498934 -0.498975 -0.520008 -0.520034 0.249543 0.249571 0.269256 0.269234 0.387344 0.387329 0.223423 0.233875 0.233338 0.233427 0.233792 0.223391 0.229231 0.223035 0.241700 0.223000 0.241691 0.229255 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 15 16 17 18 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.281265 -0.281157 -0.343685 -0.343507 -0.066641 -0.066721 0.434564 0.434619 -0.308270 -0.308287 -0.297575 -0.297661 0.260896 0.261012 0.277617 0.277577 -0.041323 -0.041401 0.191702 0.191635 0.173958 0.173913 0.00000 -4.71217557e-04 2.29031930e+00 1.76147152e-03 3.15188522e+02 2.45274569e-03 2.31536020e+02 1.97690378e+00 -1.04368878e-03 1.10908815e+02 -47.5048 -46.9758 -5.5453 -1.4048 -0.0007 -0.0006 -0.0005 7.2753 25.3823 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.4769 -46.9544 25.3440 50.8659 58.9617 69.0257 70.5566 128.0032 138.8794 152.7239 169.5580 175.6182 184.2124 196.9745 200.6215 214.2042 226.2297 240.8188 261.5258 266.8548 278.9481 301.1970 315.9234 318.8667 335.1541 373.3881 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