Gaussian 09 GINC-KIMIK2068 CBGUSER 000211447 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.25119999999976 0 1 AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44SOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27708.inp" -scrdir="/scratch/" chk=000211447.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 000211447 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 32 16 16 16 16 14 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 0 2 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 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 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 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 12 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 12 19 13 20 14 21 13 14 10 11 25 8 9 12 24 10 13 11 14 15 16 17 26 27 28 29 30 31 18 32 19 33 34 22 35 36 23 37 38 39 40 41 42 43 44 1.7603 1.7484 1.3761 1.4633 1.3822 1.4664 1.2185 1.2174 1.4152 1.4144 1.0178 1.5163 1.5174 1.4972 1.1332 1.3632 1.4666 1.3638 1.4647 1.4885 1.488 1.3587 1.099 1.099 1.1157 1.1015 1.116 1.0967 1.449 1.0809 1.3573 1.081 1.0738 1.5147 1.1045 1.1056 1.5147 1.1056 1.1043 1.0975 1.0957 1.1004 1.1005 1.0958 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 13 14 10 10 11 8 8 8 9 9 12 7 7 10 7 7 11 6 6 8 6 6 9 1 1 7 2 2 4 3 3 5 10 10 10 26 26 27 11 11 11 29 29 30 12 12 18 17 17 19 1 1 18 2 2 2 22 22 35 3 3 3 23 23 37 20 20 20 39 39 40 21 21 21 42 42 43 1 2 3 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 21 11 25 25 9 12 24 12 24 24 10 13 13 11 14 14 8 15 15 9 16 16 7 17 17 4 8 8 5 9 9 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 18 34 34 22 35 36 35 36 36 23 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 92.5681 117.7299 117.42 121.7419 119.0454 119.0664 111.7747 110.7052 108.2203 109.0037 108.6168 108.4379 121.2905 116.9319 121.7565 121.249 116.9603 121.7691 119.6729 113.9843 126.3253 119.7009 114.2625 126.0355 118.3721 109.9496 131.6781 120.6421 110.787 128.5705 120.5255 110.5466 128.9273 112.5779 112.583 111.4924 108.3526 105.4595 105.9084 111.3995 111.2977 113.9905 105.2623 108.3339 106.0498 113.5221 125.0731 121.4044 113.6641 121.1184 125.2176 110.2959 120.8333 128.8708 109.814 108.6962 100.5183 112.6964 113.3743 110.9833 109.665 100.7368 108.5342 113.2602 112.7742 111.1111 111.4741 111.4996 110.9753 107.9101 107.1775 107.6025 111.0565 111.4675 111.4789 107.5709 107.1898 107.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 19 19 12 12 20 20 13 13 13 21 21 14 14 14 11 11 25 25 10 10 25 25 9 9 12 12 24 24 8 8 12 12 24 24 8 8 9 9 24 24 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 6 6 6 8 8 8 6 6 6 9 9 9 1 1 7 7 12 12 32 32 17 17 33 33 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 19 19 13 13 20 20 20 14 14 21 21 21 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 17 18 34 4 8 22 35 36 5 9 23 37 38 8 15 8 15 9 16 9 16 10 13 10 13 10 13 11 14 11 14 11 14 1 17 1 17 1 17 6 15 6 15 2 4 2 4 6 16 6 16 3 5 3 5 26 27 28 26 27 28 29 30 31 29 30 31 18 32 18 32 19 33 19 33 1 34 1 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 179.89 0.034 -0.131 179.9229 0.3942 -179.8367 -79.2047 44.4993 161.0724 3.2136 -176.5176 76.6746 -163.682 -46.9241 -8.6647 169.9096 175.7739 -5.6518 8.8471 -170.7948 -175.5924 4.7657 22.105 -159.5381 -99.6201 78.7368 141.6695 -39.9736 -21.9111 159.751 100.7892 -77.5487 -141.2418 40.4203 -177.6958 2.123 58.9643 -121.2169 -59.1174 120.7014 -8.0691 173.5477 173.6537 -4.7295 16.6154 -163.6387 -165.0359 14.7101 7.6972 -172.7066 -174.0454 5.5508 4.078 -175.6244 -174.2506 6.047 58.7993 -64.0381 177.0925 -122.7382 114.4244 -4.445 -81.1037 161.7524 41.8657 99.281 -17.8629 -137.7496 0.0674 179.8432 -179.763 0.0128 -0.1737 179.8182 -179.9587 0.0331 0.1922 -179.8672 -179.7992 0.1413 -50.2258 -170.8985 69.1608 -171.5587 67.7686 -52.1722 61.3116 -59.3611 -179.3018 -69.2287 170.8373 50.2309 179.1205 59.1865 -61.42 51.8445 -68.0895 171.3041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 15060 LenP2D= 46574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.99D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00104 0.00468 0.00484 0.00576 0.00741 0.00872 0.00911 0.01060 0.01215 0.01387 0.01399 0.01482 0.01528 0.01607 0.01706 0.01852 0.01893 0.01974 0.02042 0.02084 0.02159 0.02298 0.02410 0.03841 0.05068 0.05085 0.05506 0.05551 0.05634 0.05676 0.05741 0.05802 0.05842 0.06081 0.06445 0.06556 0.06942 0.07286 0.07359 0.07415 0.07464 0.11580 0.11629 0.13757 0.13773 0.14106 0.15631 0.15842 0.15917 0.15972 0.15995 0.15999 0.16000 0.16001 0.16002 0.16002 0.16015 0.16031 0.16049 0.16130 0.16202 0.18266 0.19565 0.21193 0.21842 0.22332 0.23160 0.23861 0.24243 0.24782 0.24872 0.24922 0.24991 0.25022 0.25439 0.25690 0.26120 0.28818 0.29411 0.29734 0.30340 0.30547 0.30842 0.30905 0.31717 0.31941 0.32477 0.33074 0.33080 0.33196 0.33226 0.33303 0.33565 0.33611 0.33626 0.33659 0.33779 0.33800 0.33959 0.33999 0.34042 0.34128 0.34169 0.35345 0.35870 0.35899 0.36117 0.36409 0.36749 0.37435 0.38187 0.39314 0.40503 0.42843 0.44408 0.44665 0.46329 0.48878 0.49605 0.50051 0.53057 0.60353 0.68315 0.85827 0.96441 RFO step: Lambda=-8.74567296D-08. 1 2 3 0.00175111 0.00000284 0.00000000 0.00000273 0.00000038 0.00000038 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 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.43347 3.39180 2.65685 2.81665 2.66292 2.81617 2.39184 2.38998 2.65200 2.65249 1.93057 2.89767 2.91456 2.88993 2.07854 2.61544 2.78815 2.61452 2.78676 2.85771 2.85718 2.62437 2.09272 2.09259 2.07463 2.09369 2.07449 2.09242 2.72893 2.06460 2.61617 2.06547 2.05757 2.89503 2.08658 2.08254 2.89490 2.08268 2.08624 2.08607 2.09030 2.08377 2.08390 2.09034 2.08605 1.58152 2.02995 2.03160 2.16931 2.04618 2.04518 1.93889 1.91739 1.89715 1.93059 1.89457 1.88396 2.08390 2.07395 2.12280 2.08110 2.07522 2.12566 2.06320 1.99019 2.22873 2.06085 1.98922 2.23283 2.10562 1.92082 2.25673 2.11842 1.93304 2.23170 2.11471 1.92765 2.24083 1.92793 1.93019 1.93198 1.87984 1.91643 1.87606 1.92066 1.92707 1.93519 1.90106 1.88161 1.89727 1.99732 2.13361 2.15210 1.97854 2.15558 2.14906 1.94657 2.08167 2.25494 1.93632 1.89567 1.80662 1.94002 1.95573 1.92448 1.93439 1.80748 1.89479 1.95623 1.94154 1.92427 1.93534 1.91517 1.93107 1.88916 1.90243 1.88959 1.93142 1.91568 1.93508 1.88915 1.90213 1.88929 -3.13241 0.00352 -0.00228 3.13655 -0.00273 -3.13804 -1.49766 0.63961 2.68481 -0.00571 3.13728 1.51529 -2.66706 -0.62205 -0.27285 2.82310 3.10215 -0.08510 0.25975 -2.85851 -3.11512 0.04980 0.53266 -2.68409 -1.60917 1.45726 2.61614 -0.60061 -0.54483 2.64871 1.58937 -1.50028 -2.62986 0.56368 -2.75492 0.39356 1.38154 -1.75317 -0.68888 2.45960 -0.15998 3.03431 3.05895 -0.02995 0.12048 -3.01431 -3.09802 0.05037 0.18254 -2.98607 -3.01255 0.10202 -0.11525 3.02786 3.07967 -0.06040 0.75670 -1.32273 2.88315 -2.43574 1.76802 -0.30928 -1.04667 3.13735 1.03347 2.12101 0.02185 -2.08203 -0.00396 3.11950 3.13133 -0.02839 0.00232 3.14050 -3.12092 0.01726 0.00052 -3.13797 -3.13768 0.00702 -0.96940 -3.05549 1.14375 -3.08070 1.11640 -0.96755 1.04034 -1.04575 -3.12970 -1.14423 3.05500 0.96859 3.12905 1.04510 -1.04131 0.96566 -1.11829 3.07848 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 0.00005 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00006 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00005 0.00006 -0.00004 0.00003 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 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0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00008 -0.00002 0.00004 -0.00011 -0.00006 0.00013 -0.00019 0.00001 0.00021 -0.00012 -0.00005 -0.00019 -0.00006 0.00027 -0.00023 0.00019 0.00002 -0.00004 -0.00012 0.00016 -0.00002 0.00005 -0.00003 -0.00021 0.00005 0.00017 -0.00003 -0.00005 0.00008 -0.00005 0.00007 -0.00003 -0.00005 0.00004 -0.00008 -0.00003 -0.00042 0.00056 0.00005 -0.00010 0.00015 -0.00060 -0.00001 0.00051 -0.00002 -0.00010 0.00012 0.00005 0.00009 -0.00015 -0.00007 -0.00001 0.00007 0.00000 0.00000 -0.00004 0.00003 -0.00006 0.00007 0.00018 -0.00009 -0.00007 -0.00005 -0.00001 0.00004 -0.00007 0.00002 0.00005 -0.00005 0.00000 0.00004 0.00005 -0.00003 -0.00005 0.00011 0.00002 -0.00009 -0.00008 -0.00010 -0.00015 0.00005 -0.00033 -0.00046 -0.00009 -0.00005 0.00001 -0.00021 -0.00011 -0.00052 -0.00054 -0.00057 -0.00034 -0.00024 0.00029 0.00038 0.00029 0.00032 -0.00035 -0.00031 0.00044 0.00060 0.00021 0.00037 0.00037 0.00053 -0.00048 -0.00024 -0.00048 -0.00025 -0.00049 -0.00025 -0.00106 -0.00104 -0.00124 -0.00123 -0.00119 -0.00117 -0.00003 -0.00012 -0.00017 -0.00027 0.00046 0.00032 0.00060 0.00045 0.00011 0.00007 -0.00013 -0.00016 -0.00089 -0.00078 -0.00065 -0.00053 0.00448 0.00454 0.00387 0.00458 0.00463 0.00396 -0.00427 -0.00349 -0.00415 -0.00423 -0.00346 -0.00412 0.00032 0.00017 0.00030 0.00016 -0.00045 -0.00026 -0.00030 -0.00011 0.00036 0.00013 0.00017 -0.00006 0.00036 0.00045 0.00035 0.00034 0.00043 0.00033 0.00028 0.00037 0.00027 -0.00071 -0.00086 -0.00069 -0.00068 -0.00082 -0.00066 -0.00069 -0.00083 -0.00067 3.43341 3.39201 2.65684 2.81662 2.66294 2.81622 2.39188 2.39003 2.65208 2.65251 1.93057 2.89769 2.91460 2.89006 2.07855 2.61545 2.78811 2.61457 2.78665 2.85771 2.85715 2.62436 2.09278 2.09256 2.07463 2.09373 2.07453 2.09237 2.72892 2.06459 2.61615 2.06549 2.05756 2.89506 2.08657 2.08254 2.89489 2.08268 2.08625 2.08607 2.09030 2.08376 2.08387 2.09034 2.08607 1.58150 2.03003 2.03158 2.16935 2.04607 2.04512 1.93902 1.91720 1.89716 1.93080 1.89444 1.88391 2.08371 2.07388 2.12307 2.08087 2.07541 2.12568 2.06316 1.99007 2.22889 2.06083 1.98927 2.23280 2.10540 1.92087 2.25689 2.11839 1.93299 2.23178 2.11466 1.92772 2.24080 1.92788 1.93022 1.93191 1.87981 1.91601 1.87662 1.92071 1.92697 1.93534 1.90046 1.88160 1.89778 1.99731 2.13350 2.15222 1.97859 2.15568 2.14892 1.94650 2.08167 2.25502 1.93632 1.89567 1.80659 1.94005 1.95566 1.92454 1.93457 1.80739 1.89471 1.95618 1.94153 1.92432 1.93527 1.91519 1.93112 1.88911 1.90243 1.88963 1.93147 1.91564 1.93503 1.88926 1.90215 1.88919 -3.13249 0.00342 -0.00244 3.13660 -0.00306 -3.13850 -1.49774 0.63955 2.68482 -0.00592 3.13718 1.51477 -2.66760 -0.62262 -0.27318 2.82285 3.10244 -0.08471 0.26004 -2.85820 -3.11546 0.04948 0.53310 -2.68350 -1.60896 1.45762 2.61652 -0.60008 -0.54531 2.64846 1.58889 -1.50053 -2.63035 0.56343 -2.75598 0.39251 1.38030 -1.75440 -0.69007 2.45842 -0.16001 3.03418 3.05878 -0.03022 0.12094 -3.01400 -3.09742 0.05082 0.18265 -2.98600 -3.01268 0.10185 -0.11615 3.02708 3.07902 -0.06094 0.76118 -1.31819 2.88702 -2.43116 1.77265 -0.30532 -1.05094 3.13386 1.02931 2.11678 0.01839 -2.08615 -0.00364 3.11968 3.13163 -0.02823 0.00187 3.14024 -3.12122 0.01715 0.00087 -3.13784 -3.13751 0.00696 -0.96904 -3.05504 1.14410 -3.08036 1.11683 -0.96722 1.04062 -1.04538 -3.12943 -1.14494 3.05415 0.96790 3.12837 1.04428 -1.04197 0.96497 -1.11912 3.07782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.007707 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.436006e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 12 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 12 19 13 20 14 21 13 14 10 11 25 8 9 12 24 10 13 11 14 15 16 17 26 27 28 29 30 31 18 32 19 33 34 22 35 36 23 37 38 39 40 41 42 43 44 1.8169 1.7949 1.4059 1.4905 1.4092 1.4903 1.2657 1.2647 1.4034 1.4036 1.0216 1.5334 1.5423 1.5293 1.0999 1.384 1.4754 1.3835 1.4747 1.5122 1.512 1.3888 1.1074 1.1074 1.0978 1.1079 1.0978 1.1073 1.4441 1.0925 1.3844 1.093 1.0888 1.532 1.1042 1.102 1.5319 1.1021 1.104 1.1039 1.1061 1.1027 1.1028 1.1062 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 12 13 14 10 10 11 8 8 8 9 9 12 7 7 10 7 7 11 6 6 8 6 6 9 1 1 7 2 2 4 3 3 5 10 10 10 26 26 27 11 11 11 29 29 30 12 12 18 17 17 19 1 1 18 2 2 2 22 22 35 3 3 3 23 23 37 20 20 20 39 39 40 21 21 21 42 42 43 1 2 3 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 21 11 25 25 9 12 24 12 24 24 10 13 13 11 14 14 8 15 15 9 16 16 7 17 17 4 8 8 5 9 9 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 18 34 34 22 35 36 35 36 36 23 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 90.6144 116.3078 116.4022 124.2921 117.2373 117.1802 111.0901 109.8582 108.6989 110.6146 108.5506 107.943 119.3988 118.8284 121.6277 119.2381 118.9012 121.7912 118.2128 114.0296 127.6969 118.0781 113.9742 127.9318 120.643 110.0551 129.301 121.3767 110.7551 127.867 121.1639 110.446 128.39 110.4624 110.5915 110.6944 107.7071 109.8033 107.4903 110.0457 110.4131 110.8783 108.9225 107.8082 108.7056 114.4383 122.2467 123.3063 113.3617 123.5057 123.1323 111.53 119.2711 129.1988 110.9428 108.6141 103.5119 111.155 112.0549 110.2645 110.8322 103.5612 108.5633 112.0836 111.2423 110.2528 110.8869 109.7312 110.6421 108.2408 109.0011 108.2654 110.662 109.7602 110.8717 108.2406 108.984 108.2481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 19 19 12 12 20 20 13 13 13 21 21 14 14 14 11 11 25 25 10 10 25 25 9 9 12 12 24 24 8 8 12 12 24 24 8 8 9 9 24 24 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 6 6 6 8 8 8 6 6 6 9 9 9 1 1 7 7 12 12 32 32 17 17 33 33 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 19 19 13 13 20 20 20 14 14 21 21 21 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 17 18 34 4 8 22 35 36 5 9 23 37 38 8 15 8 15 9 16 9 16 10 13 10 13 10 13 11 14 11 14 11 14 1 17 1 17 1 17 6 15 6 15 2 4 2 4 6 16 6 16 3 5 3 5 26 27 28 26 27 28 29 30 31 29 30 31 18 32 18 32 19 33 19 33 1 34 1 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -179.4737 0.2015 -0.1309 179.7109 -0.1567 -179.7965 -85.8093 36.6467 153.8282 -0.327 179.7531 86.8195 -152.811 -35.6407 -15.633 161.7515 177.7398 -4.8756 14.8828 -163.7808 -178.4831 2.8533 30.5193 -153.7873 -92.1988 83.4946 149.894 -34.4126 -31.2164 151.7598 91.064 -85.9598 -150.6797 32.2965 -157.8452 22.5492 79.1563 -100.4494 -39.4699 140.9244 -9.1663 173.8529 175.2649 -1.7158 6.903 -172.7075 -177.5037 2.8858 10.4588 -171.0894 -172.6067 5.8452 -6.6036 173.4838 176.4519 -3.4607 43.3555 -75.7868 165.1924 -139.5575 101.3002 -17.7205 -59.9699 179.757 59.2134 121.525 1.2519 -119.2917 -0.2268 178.7343 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 314.25119999999976 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AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44SOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.308911 0.000000 3.181159 4.506814 0.000000 5.949480 2.330609 6.191865 0.000000 4.633140 6.211626 2.330191 7.329329 0.000000 5.166109 4.753518 4.745110 4.379207 4.387570 0.000000 2.910718 2.717900 2.716871 3.796874 3.807689 2.809467 0.000000 4.190155 2.371449 4.116984 2.464041 4.964743 2.391958 1.533381 0.000000 3.559293 4.140473 2.369027 4.968748 2.467936 2.390082 1.542321 2.536141 0.000000 5.111638 3.674223 4.956478 2.984028 5.206146 1.403379 2.519991 1.384030 2.862811 0.000000 4.612779 4.979090 3.673331 5.210446 2.995395 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1.794864 5.218348 4.915151 6.458951 6.030356 5.772614 4.064040 4.983858 4.779266 5.690387 5.505359 2.567615 5.506400 5.164508 6.845236 6.516880 2.363794 1.384416 0.000000 5.412556 1.490507 5.754676 2.737484 7.606485 6.137435 4.201334 3.752395 5.619665 4.944705 6.449853 4.611841 2.460848 6.365202 5.453105 7.937551 5.090834 5.954322 6.175299 0.000000 4.055349 5.746612 1.490253 7.580617 2.737995 6.131824 4.199341 5.593445 3.751309 6.426049 4.947520 4.665114 6.340409 2.464589 7.898390 5.472263 6.001085 6.531903 5.785741 6.844911 0.000000 6.566142 2.490171 6.238137 3.306926 8.025702 6.749326 5.013043 4.486732 6.226940 5.571561 7.025482 5.756149 3.233261 6.858950 5.958859 8.436624 6.386859 7.360421 7.538370 1.531986 7.206967 0.000000 5.432837 6.229296 2.488250 7.986327 3.320100 6.734202 5.006465 6.186817 4.490495 6.983134 5.578078 5.798407 6.823208 3.244527 8.362718 6.002675 7.171551 7.860066 7.203753 7.209023 1.531914 7.247489 0.000000 2.969950 2.302766 2.282527 3.957859 3.953735 3.772661 1.099914 2.154644 2.160549 3.360705 3.366737 2.141242 2.698318 2.695187 4.721876 4.734813 3.397956 4.463377 4.403500 3.689778 3.665707 4.371079 4.347100 0.000000 6.058740 5.670149 5.663861 4.996359 5.007952 1.021612 3.826415 3.302008 3.300303 2.079788 2.079410 4.456520 4.570493 4.569129 2.533091 2.529830 4.464882 5.714195 6.515202 7.002049 6.999739 7.576548 7.563658 4.793197 0.000000 6.860590 5.377680 7.061801 3.842743 7.003330 2.624986 4.602733 3.397660 4.831227 2.164287 4.028527 5.059932 4.014416 6.281238 1.107419 4.849963 4.661936 5.913107 7.008310 6.380928 8.521521 6.995265 9.085449 5.487402 2.349339 0.000000 7.253400 4.964462 6.769743 3.368811 6.795432 2.860335 4.544863 3.204725 4.726291 2.165869 4.068510 5.474476 3.618476 6.067701 1.107350 4.930030 5.491290 6.887862 7.789814 5.884565 8.176378 6.119887 8.450881 5.180170 2.804989 1.788453 0.000000 6.621322 4.099282 6.849811 2.156826 7.338606 3.369286 4.262299 2.766708 4.965895 2.159975 4.617675 4.835554 2.705275 6.394248 1.097845 5.783872 4.584847 5.887689 6.900220 4.846347 8.322921 5.390010 8.797904 4.884525 3.581846 1.804280 1.778266 0.000000 5.935443 7.063756 5.245572 7.076608 3.721564 2.730168 4.533424 4.857190 3.313856 4.124246 2.159143 4.914476 6.322645 3.888411 5.018384 1.107934 5.153576 6.051490 6.481626 8.533610 6.238000 9.162806 6.920619 5.420233 2.545025 4.824038 5.267152 6.012562 0.000000 5.613657 6.843391 4.068409 7.314518 2.120023 3.379283 4.264209 4.951016 2.746146 4.608061 2.156138 4.907898 6.378380 2.667727 5.766919 1.097774 5.593980 6.501171 6.598714 8.315581 4.816914 8.785441 5.330138 4.857957 3.603542 5.891501 5.888908 6.700994 1.794844 0.000000 6.645043 6.882941 5.166882 6.800312 3.601798 2.737146 4.620119 4.741161 3.311686 3.990407 2.169172 5.501197 6.112494 3.811630 4.777522 1.107263 6.001065 7.130233 7.522445 8.299078 6.126158 8.635257 6.420011 5.314673 2.577691 4.839095 4.660824 5.819827 1.789949 1.791868 0.000000 3.694990 4.021170 5.366920 3.991783 6.030247 3.318600 2.951906 2.750022 3.809619 2.891163 3.884728 2.177481 3.398495 5.047392 3.659676 5.115962 1.092540 2.238692 3.390130 5.146160 6.761400 6.388547 7.816773 3.836240 3.896629 3.703648 4.711195 3.707422 5.042226 5.742306 5.824809 0.000000 3.695143 5.768927 6.504697 6.241935 7.296802 5.690029 4.837898 5.174591 5.613531 5.506114 5.899829 3.407134 5.625565 6.433530 6.271006 6.894841 2.241125 1.092998 2.182971 6.640755 7.606941 8.092902 8.945979 5.485429 6.199267 6.161568 7.341336 6.229150 6.613383 7.277292 7.809576 2.647423 0.000000 2.513589 6.141780 5.620852 7.467446 6.733012 6.818396 5.093938 6.061469 5.741144 6.776930 6.487250 3.627828 6.530498 5.961617 7.920075 7.405097 3.421073 2.237745 1.088820 6.987618 6.286767 8.364438 7.754609 5.345246 7.535769 8.050611 8.874081 7.956186 7.322519 7.400713 8.444775 4.405527 2.670931 0.000000 5.904096 2.119301 6.590456 2.410365 8.320288 6.308317 4.699123 3.992738 6.158842 5.011444 6.829631 4.950364 2.578480 7.072611 5.263908 8.330675 5.135810 5.962757 6.383099 1.104169 7.766002 2.187949 8.207122 4.408075 7.085322 6.112607 5.767275 4.482571 8.826554 8.821586 8.677123 5.017842 6.492348 7.196973 0.000000 5.109344 2.050285 5.723086 3.731878 7.771447 6.770914 4.507871 4.391410 5.952258 5.679007 6.932486 4.676571 3.283711 6.526740 6.337963 8.414095 5.203671 5.842334 5.857593 1.102035 6.670142 2.197582 7.120021 3.874901 7.687682 7.213978 6.844167 5.772071 8.995302 8.689156 8.880081 5.457396 6.546492 6.545280 1.810133 0.000000 3.776061 5.705941 2.050788 7.743852 3.728410 6.764773 4.502662 5.926043 4.387180 6.910771 5.678158 4.724843 6.498320 3.284606 8.381758 6.346969 6.034306 6.389944 5.482257 6.660410 1.102105 7.104289 2.197927 3.847489 7.684900 9.025252 8.747414 8.689953 7.045586 5.753044 7.064635 6.895333 7.457944 5.857950 7.597574 6.312928 0.000000 4.314954 6.585569 2.118295 8.301612 2.402370 6.310562 4.701690 6.141356 3.989497 6.816505 5.014735 5.014254 7.055256 2.575647 8.307874 5.275080 6.254915 6.680445 5.900639 7.767103 1.103991 8.208121 2.188848 4.386265 7.092232 8.817093 8.606178 8.829531 5.938171 4.469818 5.992590 7.033845 7.712728 6.323296 8.634213 7.605469 1.809915 0.000000 6.399800 2.723996 5.645415 3.994754 7.485632 6.806688 4.892054 4.633190 5.958235 5.780408 6.872522 5.760372 3.633321 6.375001 6.364994 8.217721 6.602068 7.576214 7.591139 2.184365 6.465369 1.103898 6.360196 4.077568 7.682272 7.427566 6.460496 5.960748 9.030621 8.442804 8.415488 6.730887 8.411603 8.394352 3.105705 2.552185 6.368334 7.508797 0.000000 7.386412 3.443057 7.207402 4.110355 9.075605 7.815255 6.056052 5.531599 7.308326 6.599696 8.121272 6.687003 4.208384 7.906728 6.886175 9.539878 7.247285 8.119569 8.272777 2.171345 8.092979 1.106138 8.100404 5.393538 8.626357 7.901179 7.044280 6.220087 10.254664 9.885098 9.737364 7.252622 8.795120 9.031208 2.551723 2.537726 7.898876 9.121190 1.790682 0.000000 7.060184 2.798609 6.556428 2.838450 8.098384 6.397078 5.104656 4.301154 6.208981 5.175381 6.818523 6.004828 3.050380 6.974662 5.346441 8.184683 6.563189 7.674066 8.005380 2.180355 7.620430 1.102684 7.593103 4.620759 7.131233 6.408206 5.365908 4.766208 8.911237 8.629813 8.259516 6.398102 8.370640 8.908625 2.509629 3.108993 7.664020 8.579737 1.796425 1.789978 0.000000 5.933546 6.556638 2.796935 8.062516 2.858763 6.382980 5.101851 6.171092 4.308868 6.775443 5.186412 6.049292 6.944416 3.064631 8.105035 5.403847 7.383399 8.187597 7.664063 7.631575 2.180597 7.606672 1.102755 4.602520 7.119000 8.790728 8.088483 8.649342 6.372883 4.692416 5.690368 7.922365 9.254881 8.290190 8.585475 7.687612 3.109488 2.510498 6.750937 8.522311 7.801654 0.000000 6.157027 7.194169 3.441837 9.034178 4.121648 7.802650 6.049892 7.268839 5.534984 8.080748 6.607154 6.732982 7.869016 4.218161 9.467514 6.929981 8.099090 8.676971 7.901133 8.089547 2.171669 8.092162 1.106159 5.368137 8.616631 10.181754 9.553226 9.896878 7.814875 6.166732 7.350410 8.803524 9.758182 8.339929 9.116261 7.909091 2.538340 2.554000 7.153640 8.875667 8.500993 1.789771 0.000000 5.551162 5.631364 2.721068 7.435720 4.009456 6.781936 4.878687 5.907262 4.636373 6.817376 5.783805 5.787566 6.328933 3.645893 8.124542 6.410966 7.174156 7.940582 7.345732 6.464866 2.184103 6.355700 1.103889 4.051663 7.658433 8.946168 8.176770 8.452115 7.377368 5.890365 6.759692 7.768875 9.032165 7.948416 7.504796 6.385329 2.552695 3.106074 5.409483 7.159852 6.729321 1.796284 1.790776 0.000000 0.2516485 0.1848190 0.1772680 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= 278 278 279 279 279 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 14945 LenP2D= 46019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.09D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 277 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1412.13977041907 -1412.08248681079 0.057283608286 -1412.47581650304 -0.393329692255 -1412.50275045364 -0.026933950595 -1412.69465361365 -0.191903160010 -1412.70464395625 -0.009990342605 -1412.70695550303 -0.002311546771 -1412.70762814317 -0.000672640140 -1412.70767926185 -0.000051118680 -1412.70768139781 -0.000002135967 -1412.70766382063 0.000017577181 -1412.70766786551 -0.000004044874 -1412.70766628774 0.000001577767 -1412.70766822885 -0.000001941116 -1412.70766825521 -0.000000026353 -1412.70766825738 -0.000000002171 -1412.70766825791 -0.000000000529 -1412.70766825803 -0.000000000126 -1412.70766825798 0.000000000055 -1412.70766826 19 1.408147751107e+03 -7.754180604578e+03 2.714127856070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. -1.20011220e-01 -7.46248279e-01 6.94460834e-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 41 42 43 44 16 8 8 8 8 7 6 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 1 1 1 0.028997473 0.026054175 -0.008194504 0.019083167 0.007990429 -0.006435103 -0.011284568 -0.007107611 -0.016667206 -0.065441559 -0.017022912 0.019206447 0.063111387 -0.030911402 0.000819755 0.000220218 0.017827356 -0.010346182 -0.001967606 -0.002590266 -0.020554173 0.003549269 0.007088051 -0.006991009 -0.000655348 0.002763839 -0.008053767 0.009677477 -0.012173855 0.013219039 -0.010726664 -0.016257973 0.009945672 0.001737454 -0.005430830 -0.010715722 0.044718590 0.006587390 -0.006552055 -0.042686727 0.011134071 0.003365971 -0.026819059 -0.001046459 -0.002548353 0.025906159 -0.003439199 -0.004940488 -0.011841091 0.014018904 0.019774665 -0.025279912 -0.010503957 0.011272559 0.003870575 0.007073765 0.002848382 0.003454997 0.009495778 -0.000949246 -0.002050726 0.009349483 0.002269924 -0.006146788 -0.007631244 -0.003613613 0.003044886 -0.007503653 -0.006304078 0.000665213 -0.003587998 0.016829635 0.000001166 -0.001887989 0.000073696 0.004391356 -0.001292811 0.005767430 0.003823155 -0.005815241 -0.000329134 0.010641302 -0.001829948 0.001496808 -0.001199894 0.000391412 0.005033401 -0.009508081 0.000824600 0.004877016 -0.006232507 -0.005343655 0.001861779 -0.006367900 -0.005861773 0.000735090 -0.003104634 0.005637345 0.006488673 0.005736070 0.008309672 0.002009933 -0.001720838 0.000488715 -0.001937656 -0.007393323 0.000579270 -0.001947986 0.006201271 0.000019697 -0.002154082 0.001097884 0.000993668 -0.001859650 0.004616169 0.000973263 -0.002765713 -0.004069472 0.004052327 -0.003367558 -0.001258573 -0.000241176 0.002116554 0.001513063 -0.000848852 0.001632856 0.004314250 0.004154210 -0.003015559 -0.004617283 0.002521380 -0.001402447 0.065441559 0.013291891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1412.74296230396 -1412.74301763832 -0.000055334354 -1412.74301727514 0.000000363181 -1412.74336371337 -0.000346438236 -1412.74336488044 -0.000001167070 -1412.74335977288 0.000005107563 -1412.74336686920 -0.000007096319 -1412.74336700697 -0.000000137769 -1412.74336701098 -0.000000004015 -1412.74336701124 -0.000000000259 -1412.74336701131 -0.000000000065 -1412.74336701136 -0.000000000051 -1412.74336701 12 1.406787292831e+03 -7.646043166725e+03 2.660851145827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V V -88.101448 -18.791126 -18.790191 -18.743731 -18.743513 -14.056059 -10.018000 -10.017944 -9.971935 -9.970576 -9.946106 -9.946068 -9.925610 -9.922987 -9.919574 -9.918612 -9.915382 -9.903866 -9.900756 -9.900129 -9.895872 -9.886240 -9.886179 -7.702881 -5.724730 -5.719938 -5.714666 -0.990232 -0.989902 -0.912218 -0.911565 -0.904957 -0.793653 -0.752219 -0.751083 -0.696990 -0.688531 -0.673944 -0.658202 -0.651366 -0.647758 -0.600913 -0.591428 -0.589795 -0.561194 -0.540522 -0.497544 -0.494392 -0.480960 -0.477019 -0.449296 -0.445648 -0.441599 -0.427300 -0.422395 -0.411009 -0.406661 -0.399096 -0.393065 -0.389832 -0.387265 -0.384021 -0.381767 -0.366982 -0.360996 -0.356763 -0.349335 -0.345787 -0.344034 -0.341800 -0.336819 -0.333210 -0.330068 -0.324155 -0.319967 -0.316271 -0.312582 -0.308542 -0.291332 -0.283706 -0.277485 -0.242795 -0.242469 -0.234997 -0.218885 -0.213145 -0.211524 -0.192183 -0.187420 -0.086991 -0.048025 -0.036602 0.012213 0.029295 0.034157 0.038446 0.046631 0.065539 0.067050 0.075511 0.086378 0.098069 0.101469 0.106052 0.111255 0.112509 0.121168 0.128890 0.133130 0.143799 0.149232 0.150781 0.154185 0.155767 0.159075 0.162763 0.163599 0.168191 0.172018 0.175250 0.177906 0.181918 0.194463 0.198363 0.201924 0.204922 0.207399 0.208716 0.213439 0.220642 0.227163 0.232095 0.238296 0.245774 0.251739 0.258740 0.266156 0.269148 0.272248 0.273513 0.277453 0.281345 0.287455 0.289566 0.293017 0.295946 0.299421 0.304425 0.309455 0.315183 0.323836 0.329392 0.337676 0.346092 0.348463 0.359139 0.360652 0.372522 0.374542 0.383670 0.389264 0.396604 0.404893 0.409234 0.417522 0.421780 0.430755 0.447809 0.451326 0.456747 0.463188 0.467202 0.478484 0.480761 0.493501 0.499019 0.504901 0.517217 0.524937 0.542239 0.553406 0.558462 0.562067 0.570678 0.572972 0.587630 0.610600 0.623492 0.635529 0.644690 0.664516 0.670545 0.700011 0.716488 0.726150 0.736425 0.744425 0.778101 0.799599 0.821552 0.835033 0.837253 0.850306 0.865924 0.873204 0.875648 0.884092 0.892578 0.899534 0.902534 0.908494 0.911865 0.918421 0.927308 0.938658 0.958225 0.977808 0.986056 1.004717 1.022118 1.034485 1.051754 1.053311 1.077473 1.080547 1.087022 1.089538 1.097755 1.100647 1.108910 1.123940 1.128370 1.142264 1.148297 1.175680 1.184963 1.202790 1.205287 1.228902 1.247712 1.272782 1.291479 1.311649 1.330654 1.332234 1.370710 1.417944 1.446832 1.569711 1.703981 1.705001 1.777438 1.791232 5.121801 5.160119 5.277458 7.455437 22.317411 22.424906 22.452452 22.498652 22.500799 22.547933 22.570158 22.598092 22.619072 22.623723 22.625497 22.633714 22.647464 22.718666 22.739378 22.740578 22.756948 31.496825 41.533076 41.538659 41.577552 41.578361 191.716060 121.095941 29.115644 29.115638 29.117120 29.117176 22.044207 15.956170 15.955996 15.956074 15.956231 15.959602 15.959594 15.954737 15.956428 15.953544 15.953560 15.955722 15.954833 15.954690 15.956368 15.954768 15.956837 15.956866 18.392220 17.454247 17.460298 17.470012 2.463034 2.468326 2.740792 2.787318 1.925639 1.661460 1.609197 1.603746 1.537643 1.546603 1.531334 1.939211 1.650924 1.582231 1.539355 1.620874 1.689344 1.581222 1.540072 1.495406 1.642727 1.665633 1.564645 1.175422 1.453595 1.410904 1.589371 1.280257 1.375856 1.453739 1.423763 1.500360 1.501344 1.528611 1.487233 1.138605 1.242830 1.543837 1.329622 1.316429 1.381294 1.419486 1.343837 1.375357 1.413651 1.440189 1.372903 1.413925 1.468306 1.446095 1.287993 1.833649 1.898639 1.955356 2.322673 2.323215 1.480339 2.390871 1.736661 2.329559 1.287937 1.698676 1.861081 2.081103 1.665594 2.008498 1.635917 1.844335 1.645761 1.875408 2.045855 2.200115 2.192168 1.143060 1.162095 1.172990 1.295189 1.157253 1.173004 1.197813 1.201483 1.651176 1.237861 1.315278 1.681717 1.276406 1.651690 1.020389 1.106833 1.055996 1.155357 1.246759 1.174580 1.246613 1.270247 1.477128 1.411712 1.447692 1.431258 1.512620 1.398834 1.830155 1.268209 1.823909 1.496882 1.315297 1.626788 1.520222 1.710825 1.303428 1.408357 1.366388 1.962247 1.593021 1.518567 1.451471 1.659519 1.506923 1.447979 1.828856 1.753249 1.525641 1.805052 1.937505 1.991209 1.960436 2.076920 1.656718 1.840225 1.940420 1.680092 1.655037 1.693653 1.684561 1.693363 2.165280 2.162874 2.092296 2.115872 2.307647 2.078018 2.040102 2.036443 2.563625 2.380216 2.343835 2.068281 2.154559 2.072013 2.600157 2.116620 2.275793 2.330462 2.028767 2.682823 2.132105 2.290257 2.658173 2.150645 2.631064 2.546453 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N C 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 H H H 0.298966 -0.273586 -0.301268 -0.258418 -0.252232 -0.409190 -0.187231 0.049377 0.112073 0.202736 0.209161 -0.145050 0.122243 0.158540 -0.857484 -0.847049 -0.313267 -0.169656 -0.542669 -0.249016 -0.230541 -0.689813 -0.696392 0.294011 0.308451 0.236130 0.239624 0.323919 0.250583 0.320938 0.221673 0.262167 0.241117 0.266413 0.225450 0.218950 0.219367 0.229327 0.226576 0.220824 0.257108 0.258934 0.221885 0.226320 0.00000 -14.05606 -10.01800 -10.01794 -9.97194 -9.97058 -9.94611 -9.94607 -9.92561 -9.92299 -9.91957 -9.91861 -9.91538 -9.90387 -9.90076 -9.90013 -9.89587 -9.88624 -9.88618 -7.70288 -5.72473 -5.71994 -5.71467 -0.99023 -0.98990 -0.91222 -0.91157 -0.90496 -0.79365 -0.75222 -0.75108 -0.69699 -0.68853 -0.67394 -0.65820 -0.65137 -0.64776 -0.60091 -0.59143 -0.58979 -0.56119 -0.54052 -0.49754 -0.49439 -0.48096 -0.47702 -0.44930 -0.44565 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74107 1.22731 0.97825 1.00692 1.09488 0.85311 1.80325 1.79311 1.79878 0.20979 0.21121 0.21019 0.76476 0.63682 0.71138 0.72795 0.40625 0.57125 1.13240 0.85928 0.94879 0.90745 1.15407 1.13366 1.12667 0.36331 0.32318 0.33522 1.13239 0.85928 0.94744 0.91062 1.16010 1.14003 1.11498 0.37137 0.33333 0.32509 1.13250 0.85920 0.96984 0.86516 1.07217 1.14843 1.16258 0.24641 0.40455 0.42740 1.13250 0.85919 0.97013 0.86515 1.06525 1.13982 1.17815 0.24541 0.40012 0.43079 1.15912 0.83112 0.82305 0.76388 0.97866 1.07853 1.06933 0.06134 0.32774 0.30188 1.17422 0.81395 0.71124 0.74998 0.85091 0.85371 0.95424 -0.00992 -0.07140 0.22653 1.17425 0.81394 0.73530 0.46392 0.87035 0.88259 0.86946 -0.08099 0.03612 0.12967 1.17427 0.81391 0.73776 0.45407 0.87059 0.87729 0.86974 -0.08762 0.05433 0.09105 1.17444 0.81390 0.76270 0.36898 0.83199 0.87840 0.82664 -0.06123 0.07340 0.13513 1.17445 0.81390 0.76408 0.36258 0.83294 0.87443 0.82662 -0.05423 0.08432 0.12015 1.17452 0.81379 0.74425 0.62884 0.82009 0.82368 0.89290 0.19791 -0.00491 0.03634 1.17460 0.81371 0.79452 0.30369 0.90006 0.77014 0.77971 0.09500 0.12031 0.13334 1.17460 0.81375 0.79581 0.29472 0.89526 0.76780 0.78587 0.09117 0.12701 0.12670 1.17415 0.81429 0.72162 0.73100 0.92550 0.91158 0.91171 0.20882 0.22523 0.18541 1.17414 0.81428 0.72074 0.73631 0.92253 0.90483 0.92322 0.21020 0.20106 0.21074 1.17436 0.81408 0.74918 0.52643 0.85332 0.89980 0.87100 0.19613 0.11240 0.08099 1.17441 0.81421 0.75683 0.45375 0.83356 0.87759 0.89968 0.15440 0.02684 0.15778 1.17443 0.81419 0.75436 0.63798 0.85468 0.92516 0.81583 0.23011 0.20998 0.10759 1.17444 0.81419 0.75085 0.60070 0.79694 0.90994 0.86748 0.11420 0.14790 0.07443 1.17444 0.81419 0.75091 0.59982 0.81052 0.91335 0.85064 0.11912 0.14672 0.06846 1.17423 0.81439 0.72799 0.67375 0.92471 0.91466 0.87711 0.21568 0.20384 0.14361 1.17423 0.81439 0.72794 0.67461 0.92626 0.91369 0.87648 0.21746 0.20238 0.14205 0.50578 0.18860 0.49790 0.19593 0.50820 0.28055 0.50429 0.24902 0.49871 0.18657 0.50547 0.26299 0.49805 0.17788 0.50611 0.26307 0.51248 0.23735 0.51223 0.24915 0.50822 0.23393 0.51020 0.25886 0.51607 0.26122 0.51594 0.26203 0.51007 0.25732 0.50885 0.26622 0.50756 0.27840 0.50855 0.24110 0.50856 0.24153 0.50749 0.27845 0.50885 0.26655 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 41 42 43 44 S O O O O N C 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 H H H 0.253720 -0.284021 -0.294643 -0.288244 -0.286516 -0.394668 -0.253461 0.105396 0.144605 0.195638 0.200744 -0.127400 0.114926 0.127313 -0.809318 -0.818050 -0.277682 -0.149043 -0.524315 -0.251071 -0.248172 -0.669966 -0.669491 0.305625 0.306165 0.211249 0.246690 0.314721 0.231544 0.324071 0.230816 0.250169 0.238624 0.257855 0.230936 0.222715 0.222033 0.232611 0.224934 0.214032 0.250349 0.249916 0.214068 0.224595 0.00000 -1.47786805e-01 -6.23347135e-01 3.70762439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3756 -1.5844 0.9424 1.8814 -153.6456 -127.3396 -125.3136 0.6998 -1.6123 -11.9558 -18.2126 8.0933 10.1193 0.6998 -1.6123 -11.9558 -43.3507 -28.8382 4.6080 -5.2171 44.7078 -33.1605 -19.2154 -4.7246 45.7472 -2.4985 -4958.3088 -2611.7645 -2709.4792 -70.5188 46.9050 -15.7125 44.9914 -7.8177 26.4185 -1250.1610 -1097.3486 -829.7995 -76.2800 30.2347 -36.3512 0 -1412.743367 6.337E-9 2.132E-5 -13.5406533,6.0171652,7.5234881,0.5203142,-1.1986857,-8.8888204 C01 [X(C17H21N1O4S1)] -0.1477868 -0.6233471 0.3707624 @ 0.000012241 -0.000024001 -0.000050376 -0.000009746 -0.000015492 -0.000016814 -0.000002858 -0.000004418 0.000006163 -0.000021147 -0.000010715 -0.000015565 0.000023335 -0.000001172 0.000000659 0.000012249 0.000010146 0.000029641 0.000022656 -0.000034409 -0.000003238 -0.000051959 0.000017648 -0.000004942 0.000061768 0.000004306 -0.000087845 -0.000013263 0.000002585 -0.000010256 0.000014910 0.000010795 0.000024198 -0.000062535 0.000024168 0.000044485 0.000038313 0.000033719 0.000031212 -0.000039089 0.000008826 0.000025720 0.000013632 -0.000028989 -0.000031361 -0.000033889 -0.000042628 -0.000045366 0.000010007 0.000018329 0.000013233 -0.000013766 -0.000005356 -0.000036159 -0.000020093 0.000034332 0.000063717 0.000004173 0.000007422 0.000006215 0.000006215 -0.000012095 -0.000022131 -0.000004875 -0.000010766 -0.000000777 0.000026942 -0.000014575 0.000017028 0.000005922 -0.000001592 -0.000008750 -0.000001621 -0.000003243 -0.000000397 -0.000015413 0.000009555 0.000018945 0.000018005 0.000000309 0.000018800 0.000002645 0.000008356 0.000020731 0.000016640 0.000004105 0.000017102 0.000004535 0.000028856 0.000029486 -0.000004327 0.000012430 0.000022372 0.000005193 -0.000005439 -0.000010652 -0.000004989 0.000019919 -0.000002328 -0.000003837 -0.000000050 -0.000008723 0.000004796 -0.000012459 -0.000005156 0.000002798 -0.000006975 -0.000009964 -0.000006091 -0.000001634 -0.000004398 -0.000003713 -0.000004272 0.000007596 0.000004005 -0.000008372 -0.000001173 0.000004625 -0.000009365 -0.000010621 0.000003727 -0.000007920 -0.000003699 -0.000000304 0.000006925 0.000001582 -0.000005659 0.000007096 -0.000005174 -0.000000157 -0.000003888 -0.000003017 314.25119999999976 AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44SOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211447 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.25119999999976 0 1 AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44SOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28939.inp" -scrdir="/scratch/" chk=000211447-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211447 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 32 16 16 16 16 14 12 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 0 2 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 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 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| 0.000380 0.000071 0.084586 0.026010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.230005e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2165.6613827153 280 648 280 89 89 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 44 44 44 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 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44SOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.308911 0.000000 3.181159 4.506813 0.000000 5.949480 2.330610 6.191865 0.000000 4.633140 6.211626 2.330191 7.329329 0.000000 5.166110 4.753518 4.745110 4.379206 4.387570 0.000000 2.910718 2.717900 2.716870 3.796874 3.807690 2.809468 0.000000 4.190155 2.371448 4.116984 2.464041 4.964744 2.391959 1.533381 0.000000 3.559293 4.140473 2.369026 4.968749 2.467936 2.390083 1.542321 2.536142 0.000000 5.111638 3.674223 4.956477 2.984029 5.206146 1.403379 2.519991 1.384030 2.862811 0.000000 4.612779 4.979090 3.673331 5.210446 2.995395 1.403640 2.525368 2.867439 1.383544 2.481800 0.000000 1.816912 3.286729 3.335649 4.419134 4.469732 3.548721 1.529283 2.506613 2.525534 3.334841 3.341998 0.000000 4.795192 1.405944 4.946577 1.265707 6.192321 3.763406 2.590353 1.475425 3.862361 2.496817 4.326872 3.310538 0.000000 3.672929 4.965157 1.409158 6.188664 1.264725 3.760631 2.598452 3.853061 1.474691 4.314746 2.497733 3.355387 5.010214 0.000000 6.474846 4.467735 6.435907 2.919061 6.608923 2.446368 3.970842 2.600392 4.347990 1.512236 3.767071 4.662943 3.083244 5.784633 0.000000 5.685171 6.470232 4.478837 6.624758 2.944619 2.445576 3.975779 4.357119 2.602310 3.770615 1.511953 4.655967 5.806683 3.092995 4.802304 0.000000 2.638254 3.925306 4.694360 4.499471 5.555322 3.749037 2.637757 2.992614 3.537714 3.470738 3.931115 1.388758 3.666970 4.547741 4.506779 5.161803 0.000000 2.638551 4.969408 5.424288 5.723368 6.334393 5.072942 3.869296 4.407378 4.670404 4.901636 5.123140 2.381897 4.936847 5.421968 5.869484 6.193712 1.444089 0.000000 1.794863 5.218348 4.915151 6.458951 6.030356 5.772615 4.064040 4.983858 4.779266 5.690386 5.505359 2.567615 5.506400 5.164507 6.845236 6.516880 2.363794 1.384416 0.000000 5.412555 1.490507 5.754675 2.737485 7.606485 6.137435 4.201334 3.752394 5.619665 4.944705 6.449853 4.611841 2.460848 6.365202 5.453105 7.937550 5.090833 5.954321 6.175298 0.000000 4.055349 5.746612 1.490253 7.580617 2.737995 6.131824 4.199341 5.593446 3.751309 6.426049 4.947521 4.665114 6.340409 2.464588 7.898390 5.472262 6.001085 6.531903 5.785741 6.844911 0.000000 6.566142 2.490171 6.238137 3.306926 8.025703 6.749326 5.013043 4.486731 6.226940 5.571561 7.025482 5.756149 3.233260 6.858950 5.958859 8.436624 6.386858 7.360420 7.538370 1.531987 7.206967 0.000000 5.432837 6.229295 2.488250 7.986327 3.320100 6.734202 5.006465 6.186817 4.490495 6.983133 5.578078 5.798407 6.823208 3.244527 8.362718 6.002674 7.171551 7.860065 7.203753 7.209023 1.531915 7.247489 0.000000 2.969950 2.302766 2.282527 3.957860 3.953735 3.772661 1.099914 2.154645 2.160549 3.360705 3.366737 2.141241 2.698318 2.695188 4.721876 4.734812 3.397955 4.463377 4.403499 3.689778 3.665707 4.371079 4.347100 0.000000 6.058739 5.670148 5.663861 4.996358 5.007953 1.021611 3.826415 3.302008 3.300303 2.079787 2.079410 4.456520 4.570492 4.569129 2.533090 2.529830 4.464882 5.714194 6.515202 7.002048 6.999739 7.576548 7.563658 4.793197 0.000000 6.860591 5.377680 7.061801 3.842742 7.003330 2.624986 4.602734 3.397660 4.831228 2.164288 4.028527 5.059933 4.014417 6.281239 1.107419 4.849962 4.661937 5.913107 7.008310 6.380928 8.521521 6.995265 9.085449 5.487402 2.349339 0.000000 7.253399 4.964462 6.769742 3.368811 6.795432 2.860334 4.544863 3.204725 4.726291 2.165869 4.068509 5.474476 3.618476 6.067701 1.107350 4.930029 5.491289 6.887861 7.789814 5.884564 8.176378 6.119887 8.450880 5.180170 2.804988 1.788453 0.000000 6.621322 4.099282 6.849811 2.156826 7.338606 3.369285 4.262299 2.766707 4.965895 2.159975 4.617675 4.835554 2.705276 6.394248 1.097844 5.783871 4.584846 5.887688 6.900219 4.846347 8.322921 5.390010 8.797903 4.884525 3.581846 1.804279 1.778266 0.000000 5.935442 7.063755 5.245572 7.076608 3.721565 2.730168 4.533424 4.857190 3.313856 4.124246 2.159143 4.914476 6.322644 3.888411 5.018384 1.107934 5.153576 6.051489 6.481626 8.533610 6.238000 9.162806 6.920619 5.420232 2.545025 4.824038 5.267151 6.012561 0.000000 5.613656 6.843390 4.068408 7.314518 2.120023 3.379283 4.264209 4.951016 2.746145 4.608060 2.156138 4.907897 6.378379 2.667727 5.766918 1.097774 5.593979 6.501170 6.598714 8.315581 4.816913 8.785440 5.330137 4.857957 3.603542 5.891501 5.888907 6.700993 1.794845 0.000000 6.645043 6.882941 5.166882 6.800312 3.601798 2.737147 4.620119 4.741162 3.311687 3.990407 2.169172 5.501198 6.112495 3.811631 4.777523 1.107263 6.001066 7.130233 7.522445 8.299078 6.126158 8.635258 6.420011 5.314673 2.577692 4.839096 4.660824 5.819827 1.789950 1.791868 0.000000 3.694989 4.021170 5.366920 3.991782 6.030247 3.318600 2.951906 2.750021 3.809618 2.891162 3.884727 2.177481 3.398495 5.047392 3.659677 5.115961 1.092540 2.238692 3.390130 5.146159 6.761399 6.388547 7.816773 3.836239 3.896628 3.703648 4.711195 3.707422 5.042225 5.742305 5.824809 0.000000 3.695143 5.768928 6.504698 6.241935 7.296803 5.690030 4.837898 5.174591 5.613531 5.506114 5.899830 3.407135 5.625565 6.433531 6.271006 6.894841 2.241125 1.092999 2.182972 6.640755 7.606942 8.092902 8.945980 5.485429 6.199267 6.161568 7.341336 6.229150 6.613383 7.277292 7.809577 2.647424 0.000000 2.513589 6.141781 5.620853 7.467446 6.733013 6.818397 5.093939 6.061470 5.741144 6.776930 6.487251 3.627828 6.530498 5.961617 7.920076 7.405097 3.421074 2.237745 1.088821 6.987618 6.286768 8.364438 7.754609 5.345246 7.535769 8.050612 8.874081 7.956186 7.322519 7.400713 8.444776 4.405528 2.670932 0.000000 5.904096 2.119301 6.590456 2.410365 8.320289 6.308317 4.699122 3.992737 6.158842 5.011444 6.829631 4.950364 2.578480 7.072611 5.263908 8.330674 5.135810 5.962757 6.383099 1.104169 7.766002 2.187949 8.207122 4.408075 7.085321 6.112606 5.767275 4.482571 8.826553 8.821586 8.677124 5.017841 6.492348 7.196973 0.000000 5.109344 2.050285 5.723086 3.731878 7.771448 6.770915 4.507871 4.391410 5.952259 5.679007 6.932487 4.676572 3.283711 6.526741 6.337963 8.414094 5.203671 5.842334 5.857593 1.102035 6.670142 2.197581 7.120021 3.874902 7.687681 7.213978 6.844166 5.772071 8.995302 8.689155 8.880082 5.457396 6.546493 6.545281 1.810133 0.000000 3.776061 5.705941 2.050788 7.743852 3.728410 6.764773 4.502662 5.926043 4.387180 6.910770 5.678158 4.724843 6.498320 3.284605 8.381758 6.346969 6.034306 6.389944 5.482256 6.660410 1.102105 7.104290 2.197927 3.847489 7.684900 9.025252 8.747413 8.689952 7.045586 5.753044 7.064636 6.895332 7.457945 5.857950 7.597574 6.312929 0.000000 4.314954 6.585569 2.118295 8.301613 2.402370 6.310563 4.701690 6.141357 3.989497 6.816505 5.014735 5.014254 7.055256 2.575647 8.307874 5.275080 6.254915 6.680444 5.900639 7.767103 1.103991 8.208121 2.188848 4.386265 7.092233 8.817093 8.606178 8.829531 5.938171 4.469819 5.992591 7.033845 7.712728 6.323296 8.634213 7.605470 1.809915 0.000000 6.399800 2.723996 5.645415 3.994754 7.485632 6.806688 4.892053 4.633190 5.958235 5.780408 6.872522 5.760372 3.633321 6.375001 6.364993 8.217721 6.602067 7.576214 7.591138 2.184364 6.465370 1.103898 6.360196 4.077569 7.682271 7.427566 6.460495 5.960748 9.030621 8.442803 8.415488 6.730886 8.411603 8.394352 3.105705 2.552184 6.368334 7.508797 0.000000 7.386412 3.443057 7.207402 4.110354 9.075605 7.815255 6.056051 5.531598 7.308327 6.599696 8.121272 6.687004 4.208384 7.906729 6.886175 9.539877 7.247285 8.119569 8.272777 2.171345 8.092979 1.106137 8.100404 5.393538 8.626356 7.901179 7.044279 6.220086 10.254663 9.885098 9.737364 7.252622 8.795120 9.031208 2.551724 2.537726 7.898876 9.121190 1.790682 0.000000 7.060185 2.798609 6.556428 2.838451 8.098385 6.397078 5.104656 4.301154 6.208981 5.175381 6.818523 6.004829 3.050380 6.974663 5.346441 8.184682 6.563189 7.674066 8.005381 2.180356 7.620430 1.102685 7.593104 4.620760 7.131232 6.408206 5.365908 4.766208 8.911237 8.629813 8.259517 6.398102 8.370640 8.908626 2.509629 3.108994 7.664020 8.579738 1.796426 1.789978 0.000000 5.933546 6.556638 2.796935 8.062516 2.858763 6.382980 5.101851 6.171092 4.308867 6.775443 5.186412 6.049292 6.944415 3.064631 8.105034 5.403846 7.383399 8.187596 7.664062 7.631574 2.180597 7.606672 1.102755 4.602520 7.119000 8.790727 8.088482 8.649341 6.372883 4.692416 5.690368 7.922364 9.254882 8.290190 8.585475 7.687611 3.109488 2.510499 6.750937 8.522310 7.801654 0.000000 6.157027 7.194168 3.441837 9.034178 4.121648 7.802650 6.049891 7.268839 5.534984 8.080748 6.607154 6.732981 7.869015 4.218161 9.467514 6.929981 8.099089 8.676970 7.901132 8.089546 2.171668 8.092162 1.106158 5.368136 8.616631 10.181754 9.553225 9.896877 7.814875 6.166732 7.350410 8.803523 9.758183 8.339929 9.116260 7.909091 2.538339 2.554000 7.153640 8.875666 8.500993 1.789772 0.000000 5.551161 5.631364 2.721068 7.435720 4.009456 6.781937 4.878686 5.907261 4.636373 6.817375 5.783805 5.787566 6.328932 3.645893 8.124541 6.410965 7.174155 7.940581 7.345731 6.464865 2.184104 6.355700 1.103890 4.051663 7.658432 8.946167 8.176769 8.452114 7.377368 5.890364 6.759692 7.768874 9.032165 7.948416 7.504795 6.385329 2.552695 3.106074 5.409482 7.159852 6.729321 1.796284 1.790775 0.000000 C17H21NO4S 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 0 0 0 0 314.25119999999976 AuxInfo=1/0/N:22,23,15,16,20,21,18,17,19,10,11,12,8,9,7,13,14,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)(10,11)(13,14)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1,20.1/rA:44SOOO1O1NCC3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s6s9;s1s7;s2s4s8;s3s5s9;s10;s11;s12;s17;s1s18;s2;s3;s20;s21;s7;s6;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2516485 0.1848190 0.1772680 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= 17020 NPrTT= 85623 LenC2= 14945 LenP2D= 46019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.09D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 277 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1412.17850913016 -1412.02482321211 0.153685918047 -1412.44674195538 -0.421918743272 -1412.51429618140 -0.067554226014 -1412.72296089652 -0.208664715128 -1412.73823666432 -0.015275767796 -1412.74226115647 -0.004024492150 -1412.74315664496 -0.000895488487 -1412.74324460793 -0.000087962977 -1412.74324860012 -0.000003992190 -1412.74341825400 -0.000169653877 -1412.74342066087 -0.000002406869 -1412.74341889454 0.000001766328 -1412.74342141093 -0.000002516390 -1412.74342149421 -0.000000083282 -1412.74342149739 -0.000000003181 -1412.74342149763 -0.000000000236 -1412.74342149775 -0.000000000125 -1412.74342149775 0.000000000005 -1412.74342150 19 1.406786889391e+03 -7.646042227562e+03 2.660850533958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.10D+02 1.55D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.36D+02 2.98D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.94D-01 7.86D-02. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.20D-04 1.20D-03. 89 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.19D-08 1.95D-05. 11 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.17D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.71D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 631 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.994 15.975 247.481 3.441 -8.049 196.810 451.567 61.008 496.389 12.468 -18.119 328.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7732.300S 2017-11-19T19:03:38.000+01:00 -88.10144 -18.79113 -18.79017 -18.74375 -18.74352 -14.05608 -10.01802 -10.01796 -9.97196 -9.97059 -9.94611 -9.94606 -9.92562 -9.92298 -9.91960 -9.91864 -9.91538 -9.90387 -9.90076 -9.90013 -9.89588 -9.88624 -9.88617 -7.70288 -5.72473 -5.71993 -5.71466 -0.99024 -0.98990 -0.91223 -0.91157 -0.90497 -0.79365 -0.75222 -0.75109 -0.69699 -0.68853 -0.67395 -0.65820 -0.65137 -0.64776 -0.60092 -0.59143 -0.58979 -0.56120 -0.54053 -0.49755 -0.49440 -0.48096 -0.47702 -0.44930 -0.44565 -0.44160 -0.42730 -0.42240 -0.41101 -0.40666 -0.39910 -0.39307 -0.38983 -0.38727 -0.38403 -0.38177 -0.36698 -0.36100 -0.35677 -0.34934 -0.34579 -0.34404 -0.34180 -0.33682 -0.33321 -0.33007 -0.32416 -0.31997 -0.31627 -0.31258 -0.30854 -0.29133 -0.28371 -0.27749 -0.24280 -0.24246 -0.23500 -0.21890 -0.21314 -0.21153 -0.19219 -0.18744 -0.08700 -0.04803 -0.03660 0.01224 0.02930 0.03414 0.03843 0.04662 0.06553 0.06705 0.07550 0.08637 0.09806 0.10148 0.10604 0.11125 0.11248 0.12116 0.12887 0.13311 0.14379 0.14924 0.15077 0.15416 0.15577 0.15908 0.16276 0.16362 0.16819 0.17202 0.17525 0.17793 0.18189 0.19445 0.19836 0.20191 0.20491 0.20738 0.20870 0.21342 0.22063 0.22715 0.23207 0.23829 0.24579 0.25169 0.25872 0.26615 0.26911 0.27223 0.27351 0.27746 0.28131 0.28745 0.28955 0.29301 0.29593 0.29939 0.30441 0.30941 0.31515 0.32376 0.32935 0.33755 0.34605 0.34846 0.35905 0.36062 0.37250 0.37455 0.38364 0.38925 0.39660 0.40485 0.40925 0.41746 0.42175 0.43076 0.44776 0.45131 0.45671 0.46316 0.46716 0.47849 0.48052 0.49339 0.49901 0.50488 0.51724 0.52484 0.54219 0.55341 0.55843 0.56205 0.57071 0.57297 0.58767 0.61059 0.62352 0.63551 0.64467 0.66449 0.67055 0.70004 0.71653 0.72619 0.73645 0.74444 0.77814 0.79958 0.82153 0.83500 0.83726 0.85032 0.86592 0.87319 0.87566 0.88409 0.89258 0.89955 0.90252 0.90845 0.91187 0.91843 0.92731 0.93865 0.95823 0.97780 0.98601 1.00473 1.02210 1.03449 1.05173 1.05331 1.07747 1.08055 1.08703 1.08953 1.09775 1.10064 1.10890 1.12391 1.12836 1.14223 1.14827 1.17566 1.18492 1.20279 1.20526 1.22888 1.24771 1.27257 1.29147 1.31165 1.33063 1.33219 1.37071 1.41794 1.44682 1.56972 1.70393 1.70497 1.77745 1.79123 5.12180 5.16011 5.27748 7.45544 22.31740 22.42489 22.45244 22.49866 22.50081 22.54793 22.57014 22.59808 22.61906 22.62373 22.62550 22.63371 22.64746 22.71867 22.73935 22.74057 22.75693 31.49680 41.53307 41.53865 41.57755 41.57835 191.71607 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 41 42 43 44 S O O O O N C 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 H H H 0.254350 -0.283994 -0.294613 -0.288166 -0.286439 -0.394644 -0.252076 0.104836 0.144283 0.195626 0.200573 -0.128310 0.114921 0.127240 -0.809417 -0.817978 -0.277711 -0.148983 -0.524399 -0.251041 -0.248344 -0.669920 -0.669333 0.305370 0.306186 0.211271 0.246728 0.314766 0.231526 0.324047 0.230807 0.250286 0.238598 0.257859 0.230934 0.222673 0.222064 0.232647 0.224920 0.214033 0.250330 0.249887 0.214057 0.224551 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 23 S O O O O N C C C C C C C C C C C C C C C C C 0.254350 -0.283994 -0.294613 -0.288166 -0.286439 -0.088458 0.053294 0.104836 0.144283 0.195626 0.200573 -0.128310 0.114921 0.127240 -0.036652 -0.031599 -0.027425 0.089615 -0.266539 0.202566 0.206366 0.019363 0.019162 0.00000 2.08323182e-01 6.88143988e-01 -1.74746326e-01 2.42993789e+02 1.59753720e+01 2.47481286e+02 3.44075161e+00 -8.04873406e+00 1.96810309e+02 -6.4804 0.0014 0.0015 0.0022 1.5691 5.7839 18.0702 28.4003 33.8829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0410 28.3077 33.8469 37.8391 45.1333 50.1337 53.2263 62.6529 66.6933 85.1825 90.5302 103.7954 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