Gaussian 09 GINC-KIMIK2035 CBGUSER 000183099 EM64L-G09RevD.01 16-Oct-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 272.2160999999998 0 1 AuxInfo=1/0/N:7,8,22,20,21,18,19,12,13,14,15,11,5,10,4,9,17,16,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:42ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s6;s2s3;s3s6;s9;s9;s12;s13;s1s14s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7024.inp" -scrdir="/scratch/" chk=000183099.chk nprocshared=4 mem=7GB #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 000183099 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 16 14 14 12 12 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 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 16 17 5 6 10 10 11 5 7 8 23 24 25 9 11 26 27 28 29 30 31 12 13 32 33 14 34 15 35 16 36 16 37 18 19 20 38 21 39 22 40 22 41 42 1.3919 1.3983 1.4715 1.4078 1.4074 1.3544 1.3912 1.553 1.5293 1.5298 1.122 1.1143 1.1155 1.4593 1.4038 1.0955 1.0982 1.0959 1.0967 1.0944 1.098 1.4076 1.4049 1.0777 1.0754 1.3922 1.0908 1.3959 1.0913 1.4051 1.0884 1.3993 1.0882 1.3987 1.4027 1.3981 1.0867 1.3952 1.0879 1.3987 1.09 1.4011 1.0902 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 10 5 5 5 7 7 8 2 2 2 4 4 24 2 2 9 4 4 4 26 26 27 4 4 4 29 29 30 6 6 12 2 2 3 3 3 6 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 17 6 10 10 11 7 8 23 8 23 23 4 24 25 24 25 25 9 11 11 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 3 32 32 6 33 33 14 34 34 15 35 35 16 36 36 16 37 37 14 15 15 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 119.9528 126.8313 126.1407 106.9148 106.5572 111.3654 111.6853 105.9596 111.1149 108.3039 108.1687 113.8637 108.6146 108.9551 109.5158 109.0218 106.6183 124.6911 105.8552 129.4437 111.29 111.5495 111.8365 107.1582 107.7099 107.0474 111.0303 112.0878 111.7702 107.3341 106.6347 107.7075 120.3643 119.6179 120.0 110.4772 123.7158 125.8015 110.1913 121.6607 128.1439 120.4007 119.7279 119.8686 120.5061 119.6768 119.8157 118.3639 121.8046 119.8256 118.2823 120.7098 120.9978 113.3285 124.0867 122.4368 123.2416 113.7911 122.7673 117.9278 121.0229 121.0436 118.0157 120.0476 121.9357 120.5688 119.5066 119.9241 120.4692 119.6282 119.9023 120.2497 119.9372 119.8129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 17 17 16 16 6 6 6 10 10 10 5 5 10 10 5 5 6 6 11 11 10 10 7 7 7 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 2 2 11 11 2 2 9 9 6 6 13 13 6 6 12 12 9 9 34 34 9 9 35 35 12 12 36 36 13 13 37 37 1 1 19 19 1 1 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 17 17 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 15 18 19 4 24 25 4 24 25 9 11 9 11 3 32 3 32 2 32 6 33 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 13 12 13 3 33 3 33 14 34 14 34 15 35 15 35 16 36 16 36 16 37 16 37 1 15 1 15 1 14 1 14 20 38 20 38 21 39 21 39 22 40 22 40 22 41 22 41 21 42 21 42 20 42 20 42 154.3715 -29.967 -39.5756 145.4419 -95.1125 142.58 26.8096 80.5046 -41.8028 -157.5732 -4.2047 176.8501 179.4938 0.5485 -177.0191 3.7907 -0.6846 -179.8748 0.5262 179.6957 -0.1681 -179.4911 59.7799 -178.4099 -62.1054 -65.0991 56.711 173.0156 177.3369 -60.853 55.4516 174.2013 -66.1749 53.6797 -60.6008 59.0229 178.8776 58.0724 177.6961 -62.4492 -173.7821 -53.7483 67.2843 61.1995 -178.7667 -57.7341 -57.555 62.4787 -176.4887 -66.5644 114.9723 112.1217 -66.3416 -0.2459 179.0214 -179.1229 0.1444 -179.6787 -0.2911 -1.2213 178.1663 179.2857 -0.2915 0.8168 -178.7605 0.7666 179.8795 -178.6202 0.4927 0.0214 -178.8333 179.598 0.7434 175.8304 0.0875 -3.3007 -179.0435 -175.7599 -0.481 3.0913 178.3702 -174.7163 4.4293 -0.1775 178.968 174.9109 -4.7197 -0.0986 -179.7291 0.1604 179.9147 -178.9849 0.7694 0.395 -179.8284 -179.9819 -0.2052 0.1302 179.9923 -179.6231 0.2391 -0.4167 179.721 179.8073 -0.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12635 LenP2D= 40027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.53D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00291 0.00374 0.00444 0.00637 0.01446 0.01623 0.01664 0.01836 0.01861 0.01938 0.01970 0.02022 0.02037 0.02052 0.02072 0.02085 0.02089 0.02092 0.02101 0.02101 0.02106 0.02107 0.02110 0.02113 0.02120 0.02125 0.02144 0.02450 0.03242 0.03402 0.04838 0.04912 0.05203 0.05306 0.05459 0.05538 0.05546 0.05606 0.05619 0.09876 0.13025 0.15191 0.15456 0.15942 0.15987 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16017 0.16028 0.16066 0.16124 0.17469 0.18108 0.21934 0.21978 0.22002 0.22188 0.22959 0.23376 0.23696 0.23943 0.24139 0.24603 0.24825 0.25040 0.25755 0.26847 0.29166 0.29454 0.30338 0.31403 0.31998 0.32447 0.33470 0.33937 0.33999 0.34088 0.34179 0.34262 0.34560 0.34687 0.34728 0.34796 0.34835 0.35008 0.35031 0.35063 0.35122 0.35238 0.36130 0.36422 0.37056 0.37773 0.39711 0.41401 0.41535 0.41702 0.41923 0.42751 0.43416 0.44830 0.45088 0.45621 0.45749 0.45826 0.45873 0.46284 0.46417 0.47003 0.48310 0.50400 0.52811 RFO step: Lambda=-9.65005150D-08. 1 2 0.00127759 0.00000078 0.00000034 0.00000008 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 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 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 D99 D100 D101 D102 D103 D104 D105 2.67453 2.68294 2.79440 2.67769 2.63718 2.54714 2.64531 2.94462 2.92105 2.92170 2.10032 2.09108 2.08318 2.78677 2.65396 2.08870 2.08887 2.08907 2.08867 2.09153 2.08844 2.69153 2.68742 2.05497 2.05612 2.66081 2.07091 2.66386 2.07001 2.67001 2.06724 2.67351 2.06766 2.67338 2.66796 2.66981 2.06833 2.66863 2.06748 2.67343 2.07054 2.67396 2.07015 2.06930 2.11904 2.23451 2.17871 1.86168 1.83081 1.95493 1.96891 1.82290 1.94111 1.88744 1.88143 2.00489 1.88008 1.88916 1.90822 1.89825 1.87945 2.19609 1.83101 2.25496 1.92709 1.93443 1.94918 1.88158 1.88783 1.88149 1.92582 1.94892 1.94055 1.88073 1.87689 1.88829 2.13549 2.08887 2.05726 1.95911 2.13808 2.18595 1.94213 2.11667 2.22295 2.11539 2.08948 2.07725 2.12182 2.07680 2.08457 2.08843 2.11874 2.07572 2.08089 2.09905 2.10323 2.02034 2.15740 2.10224 2.14208 2.02371 2.11411 2.07606 2.10206 2.10499 2.08140 2.07729 2.12450 2.10582 2.08188 2.09546 2.10200 2.08500 2.09618 2.08692 2.09772 2.09853 2.68221 -0.54525 -0.69424 2.53352 -1.62523 2.52713 0.49952 1.35960 -0.77123 -2.79884 -0.18489 3.00382 3.09088 -0.00359 -3.01487 0.13681 -0.00200 -3.13352 0.00670 3.13789 -0.00910 -3.09725 1.03507 -3.13260 -1.08474 -1.17111 0.94442 2.99227 3.07368 -1.09398 0.95387 3.05542 -1.14400 0.95419 -1.00659 1.07717 -3.10782 1.05606 3.13981 -1.04518 -3.02883 -0.93757 1.17334 1.04081 3.13207 -1.04020 -1.02546 1.06580 -3.10647 -0.85198 2.35095 2.23084 -0.84942 0.00793 3.09205 -3.08436 -0.00024 -3.10336 -0.01186 -0.02204 3.06946 3.09056 -0.05204 0.00757 -3.13503 0.01419 3.12945 -3.07766 0.03760 0.01449 -3.12236 -3.12609 0.02024 3.06729 0.00865 -0.04862 -3.10726 -3.07460 -0.02273 0.06224 3.11411 -3.06316 0.06507 -0.01209 3.11614 3.06511 -0.07339 0.00819 -3.13031 0.00596 3.13850 -3.12224 0.01029 0.00193 3.14085 3.14035 -0.00392 0.00389 3.14035 -3.12857 0.00789 -0.00790 3.13883 3.13639 -0.00007 -0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00006 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 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0.00094 0.00045 0.00060 0.00101 0.00052 0.00067 0.00017 0.00015 0.00022 0.00005 0.00003 0.00010 0.00007 0.00006 0.00012 -0.00088 -0.00089 -0.00091 -0.00097 -0.00099 -0.00101 -0.00098 -0.00099 -0.00101 0.00056 0.00025 0.00026 -0.00005 0.00044 0.00009 0.00069 0.00034 -0.00015 -0.00001 0.00015 0.00029 0.00004 0.00002 -0.00024 -0.00026 -0.00003 0.00010 -0.00018 -0.00005 0.00022 0.00009 0.00024 0.00012 0.00012 0.00000 -0.00001 -0.00012 -0.00022 -0.00010 -0.00009 0.00003 -0.00014 -0.00023 -0.00007 -0.00016 0.00015 0.00017 0.00008 0.00010 0.00000 0.00000 0.00010 0.00010 -0.00002 0.00000 -0.00004 -0.00002 0.00005 0.00007 0.00005 0.00007 -0.00004 -0.00006 -0.00006 -0.00009 -0.00006 -0.00010 0.00005 0.00000 -0.00003 -0.00005 0.00013 0.00005 0.00007 0.00010 0.00001 -0.00005 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00006 -0.00001 -0.00002 -0.00001 -0.00009 0.00002 -0.00003 -0.00008 0.00000 -0.00008 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00009 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 0.00015 -0.00001 0.00001 0.00003 0.00019 -0.00013 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 -0.00028 0.00013 -0.00009 0.00004 0.00017 -0.00005 0.00004 0.00000 -0.00014 0.00000 -0.00003 0.00006 0.00006 0.00006 -0.00003 -0.00012 -0.00006 0.00006 0.00008 0.00009 -0.00011 0.00010 0.00002 -0.00001 -0.00013 0.00015 -0.00007 0.00015 -0.00009 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00016 -0.00010 -0.00005 0.00000 0.00008 -0.00008 0.00006 -0.00007 0.00001 0.00004 -0.00010 0.00006 0.00000 -0.00003 0.00003 -0.00004 0.00005 -0.00001 -0.00094 -0.00088 0.00108 0.00102 0.00033 0.00063 0.00051 0.00178 0.00207 0.00196 0.00050 0.00075 -0.00073 -0.00048 -0.00083 -0.00109 0.00037 0.00011 -0.00009 0.00017 -0.00023 0.00006 0.00055 0.00014 0.00032 0.00054 0.00014 0.00031 0.00063 0.00022 0.00040 0.00029 0.00027 0.00033 0.00024 0.00022 0.00028 0.00020 0.00019 0.00024 -0.00094 -0.00095 -0.00097 -0.00106 -0.00108 -0.00110 -0.00103 -0.00104 -0.00106 0.00076 0.00063 0.00044 0.00031 0.00045 0.00014 0.00072 0.00041 -0.00005 0.00005 0.00008 0.00018 -0.00006 -0.00012 -0.00018 -0.00024 0.00000 0.00008 -0.00010 -0.00002 0.00018 0.00006 0.00024 0.00013 0.00007 0.00000 0.00000 -0.00007 -0.00016 -0.00009 -0.00005 0.00003 -0.00016 -0.00025 -0.00009 -0.00018 0.00017 0.00019 0.00009 0.00012 0.00002 0.00002 0.00010 0.00010 -0.00002 -0.00001 -0.00004 -0.00003 0.00006 0.00007 0.00006 0.00007 -0.00005 -0.00007 -0.00007 -0.00009 2.67448 2.68284 2.79445 2.67769 2.63715 2.54708 2.64544 2.94467 2.92111 2.92180 2.10033 2.09103 2.08317 2.78673 2.65393 2.08866 2.08885 2.08904 2.08861 2.09152 2.08842 2.69152 2.68732 2.05499 2.05609 2.66074 2.07091 2.66379 2.07002 2.66997 2.06724 2.67351 2.06765 2.67336 2.66792 2.66976 2.06833 2.66854 2.06749 2.67339 2.07053 2.67393 2.07014 2.06928 2.11898 2.23466 2.17870 1.86169 1.83084 1.95512 1.96877 1.82289 1.94109 1.88743 1.88142 2.00493 1.87979 1.88929 1.90813 1.89829 1.87961 2.19604 1.83105 2.25496 1.92695 1.93443 1.94914 1.88164 1.88789 1.88154 1.92579 1.94880 1.94049 1.88080 1.87697 1.88838 2.13538 2.08897 2.05728 1.95910 2.13794 2.18610 1.94206 2.11682 2.22286 2.11537 2.08954 2.07722 2.12182 2.07683 2.08453 2.08845 2.11870 2.07574 2.08090 2.09902 2.10326 2.02037 2.15740 2.10222 2.14224 2.02361 2.11406 2.07605 2.10214 2.10491 2.08145 2.07722 2.12451 2.10586 2.08178 2.09552 2.10200 2.08497 2.09622 2.08688 2.09777 2.09853 2.68127 -0.54613 -0.69316 2.53453 -1.62490 2.52776 0.50003 1.36137 -0.76916 -2.79688 -0.18439 3.00458 3.09014 -0.00407 -3.01569 0.13572 -0.00163 -3.13340 0.00661 3.13806 -0.00933 -3.09718 1.03562 -3.13245 -1.08442 -1.17056 0.94455 2.99258 3.07431 -1.09376 0.95427 3.05571 -1.14373 0.95452 -1.00635 1.07739 -3.10754 1.05626 3.14000 -1.04493 -3.02977 -0.93853 1.17236 1.03975 3.13099 -1.04131 -1.02648 1.06476 -3.10754 -0.85121 2.35158 2.23129 -0.84911 0.00838 3.09219 -3.08364 0.00017 -3.10341 -0.01181 -0.02196 3.06964 3.09050 -0.05216 0.00739 -3.13527 0.01419 3.12952 -3.07775 0.03758 0.01467 -3.12230 -3.12585 0.02037 3.06736 0.00865 -0.04862 -3.10733 -3.07477 -0.02282 0.06219 3.11413 -3.06332 0.06482 -0.01219 3.11596 3.06528 -0.07320 0.00828 -3.13019 0.00598 3.13852 -3.12214 0.01039 0.00191 3.14084 3.14030 -0.00395 0.00395 3.14043 -3.12852 0.00796 -0.00795 3.13875 3.13632 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.005342 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.832652e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 16 17 5 6 10 10 11 5 7 8 23 24 25 9 11 26 27 28 29 30 31 12 13 32 33 14 34 15 35 16 36 16 37 18 19 20 38 21 39 22 40 22 41 42 1.4153 1.4198 1.4787 1.417 1.3955 1.3479 1.3998 1.5582 1.5458 1.5461 1.1114 1.1066 1.1024 1.4747 1.4044 1.1053 1.1054 1.1055 1.1053 1.1068 1.1052 1.4243 1.4221 1.0874 1.0881 1.408 1.0959 1.4097 1.0954 1.4129 1.0939 1.4148 1.0942 1.4147 1.4118 1.4128 1.0945 1.4122 1.0941 1.4147 1.0957 1.415 1.0955 1.095 -DE/DX = 0.0|-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 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 16 5 5 6 10 5 5 5 7 7 8 2 2 2 4 4 24 2 2 9 4 4 4 26 26 27 4 4 4 29 29 30 6 6 12 2 2 3 3 3 6 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 17 6 10 10 11 7 8 23 8 23 23 4 24 25 24 25 25 9 11 11 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 3 32 32 6 33 33 14 34 34 15 35 35 16 36 36 16 37 37 14 15 15 18 19 19 20 38 38 21 39 39 22 40 40 22 41 41 21 42 42 121.4118 128.0278 124.8311 106.6663 104.8974 112.0095 112.81 104.4443 111.2177 108.1425 107.798 114.872 107.7205 108.2408 109.3329 108.7616 107.6844 125.8265 104.9092 129.2 110.4141 110.8346 111.6795 107.8066 108.1644 107.8012 110.3415 111.6651 111.1856 107.7582 107.5381 108.1912 122.3547 119.6834 117.8724 112.2487 122.5028 125.2457 111.2758 121.2763 127.3658 121.2029 119.7185 119.0175 121.5714 118.9916 119.4369 119.6584 121.3948 118.9299 119.2264 120.2669 120.5061 115.757 123.6099 120.4492 122.7321 115.9501 121.1297 118.9493 120.4392 120.607 119.2552 119.0197 121.7249 120.6545 119.2828 120.0607 120.4357 119.4616 120.1025 119.5717 120.1904 120.2372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 17 17 16 16 6 6 6 10 10 10 5 5 10 10 5 5 6 6 11 11 10 10 7 7 7 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 2 2 11 11 2 2 9 9 6 6 13 13 6 6 12 12 9 9 34 34 9 9 35 35 12 12 36 36 13 13 37 37 1 1 19 19 1 1 18 18 17 17 38 38 17 17 39 39 18 18 40 40 19 19 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 17 17 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 15 18 19 4 24 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178.5415 175.6177 -4.205 0.4692 -179.3536 0.3418 179.8229 -178.8914 0.5898 0.1109 179.9574 179.9286 -0.2248 0.2231 179.9291 -179.254 0.4519 -0.4527 179.8415 179.7018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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3.529629 2.603091 0.000000 6.532083 3.083070 4.732077 1.545753 2.573466 3.468662 0.000000 8.728626 3.173146 4.427722 1.546096 2.585813 4.307742 2.551396 0.000000 4.256360 2.574636 3.751632 4.029140 3.198702 1.474693 3.633968 5.161351 0.000000 7.919215 1.395535 1.347886 3.350163 2.547838 2.256009 3.983297 3.320411 3.687055 0.000000 6.673609 2.237011 1.399838 4.507176 3.682729 1.404417 4.445728 4.902655 2.600976 2.178648 0.000000 3.695478 3.217045 4.750035 4.422531 3.391971 2.539969 4.270878 5.743775 1.424297 4.463620 3.741760 0.000000 3.758720 3.727368 4.512351 4.841280 4.360294 2.504840 4.004632 5.927757 1.422119 4.694501 3.215389 2.438222 0.000000 2.395276 4.584257 6.078076 5.445328 4.605748 3.829073 5.077462 6.870962 2.467621 5.851996 4.959097 1.408042 2.819234 0.000000 2.494261 4.964083 5.894061 5.805551 5.372998 3.809445 4.869357 7.038186 2.471582 6.035122 4.572429 2.826637 1.409656 2.454360 0.000000 1.415301 5.302007 6.556647 6.053749 5.462057 4.318847 5.332945 7.442873 2.845145 6.514892 5.292559 2.438803 2.436431 1.412910 1.414763 0.000000 1.419751 7.638333 8.844800 7.995269 7.682291 6.650731 7.019018 9.399050 5.200395 8.852024 7.538525 4.880863 4.399555 3.676995 3.008190 2.472506 0.000000 2.487790 7.604429 8.889071 7.572982 7.538713 6.719275 6.429435 8.927596 5.351929 8.822028 7.648257 5.238263 4.445049 4.226256 3.193486 3.034096 1.414692 0.000000 2.400663 8.906507 9.983149 9.389701 9.017908 7.847699 8.416994 10.788262 6.402403 10.082581 8.635689 6.050169 5.563028 4.792283 4.155433 3.645439 1.411824 2.461649 0.000000 3.756836 8.864277 10.073536 8.680451 8.791295 7.976106 7.431681 9.973960 6.658756 10.045086 8.836532 6.634795 5.640726 5.637521 4.425094 4.418644 2.435616 1.412803 2.828594 0.000000 3.701368 9.997802 11.046814 10.294384 10.081004 8.943048 9.195684 11.659326 7.525291 11.162867 9.700551 7.289571 6.554744 6.071269 5.160535 4.857544 2.436427 2.833415 1.412177 2.445302 0.000000 4.234795 9.984730 11.092237 9.984594 9.986874 9.004877 8.766729 11.296843 7.641271 11.151170 9.794915 7.546054 6.592642 6.430875 5.276517 5.174902 2.818958 2.456740 2.453763 1.414719 1.414999 0.000000 7.483985 3.446500 5.472401 1.111441 2.127759 4.415992 2.166696 2.162455 4.700592 4.306700 5.506112 4.808548 5.530014 5.674275 6.314967 6.363458 8.176217 7.718875 9.575749 8.804920 10.460838 10.123360 0.000000 7.592665 2.099333 4.021491 2.189561 1.106553 3.392230 3.522202 2.783340 4.104704 2.741781 4.295022 4.114250 5.362949 5.337459 6.364166 6.341467 8.602571 8.523535 9.915143 9.798144 11.022703 10.976901 2.462726 0.000000 5.862795 2.102940 4.369121 2.179046 1.102371 2.750015 2.820662 3.517632 2.818715 3.396523 4.052076 2.612339 4.008054 3.688670 4.795888 4.651811 6.846754 6.779225 8.169336 8.075349 9.266025 9.231598 2.396713 1.783476 0.000000 7.208858 4.119070 5.616442 2.191548 3.531062 4.529712 1.105290 2.785291 4.666252 4.876791 5.409128 5.293527 4.857419 5.975255 5.606314 6.109132 7.528824 6.757461 8.922905 7.604025 9.569146 8.987307 2.509523 4.358386 3.800895 0.000000 6.565884 2.822707 4.013141 2.196966 2.878118 2.949174 1.105384 2.824158 3.307310 3.525835 3.678332 4.276085 3.515894 5.170432 4.571006 5.288480 7.033378 6.493607 8.388590 7.481103 9.165703 8.769271 3.096175 3.872687 3.265639 1.786276 0.000000 5.526346 3.371350 5.196970 2.207707 2.804978 3.476293 1.105486 3.522898 3.186171 4.520236 4.646285 3.607883 3.469957 4.193275 4.091239 4.401758 6.006440 5.435187 7.414034 6.489111 8.208529 7.813373 2.524490 3.820927 2.604987 1.790418 1.786374 0.000000 9.263049 4.195502 5.377972 2.190912 3.538155 5.217047 2.799883 1.105274 5.951168 4.360458 5.810344 6.550709 6.558365 7.570292 7.590168 8.034978 9.805832 9.188458 11.208252 10.126629 11.978741 11.492765 2.491826 3.773799 4.342276 2.577979 3.181451 3.810246 0.000000 9.383716 3.494482 4.690788 2.208818 2.814252 4.810581 3.524129 1.106788 5.753361 3.457204 5.358821 6.184124 6.688125 7.369145 7.810230 8.099087 10.157087 9.770414 11.538844 10.870722 12.474808 12.177164 2.527657 2.555920 3.785358 3.807139 3.842563 4.386537 1.786848 0.000000 8.829956 2.950065 3.659087 2.201539 2.911955 3.950548 2.812478 1.105155 4.999665 2.753298 4.256405 5.811121 5.676573 7.009267 6.907622 7.484742 9.486554 9.047536 10.844909 10.083420 11.714164 11.374273 3.095733 3.217388 3.923031 3.135168 2.634627 3.840046 1.783023 1.791666 0.000000 8.859443 2.181959 2.165882 3.468764 2.843653 3.296620 4.398582 3.045155 4.678288 1.087442 3.236547 5.329646 5.722182 6.722848 7.044878 7.466612 9.802164 9.726277 11.060866 10.942873 12.138205 12.090014 4.317266 2.672354 3.837734 5.165967 4.087338 5.072433 4.076192 2.875814 2.537527 0.000000 6.653811 3.299942 2.173680 5.503342 4.717144 2.238535 5.258173 5.912389 3.009678 3.213032 1.088053 4.179659 3.247945 5.218907 4.499171 5.347674 7.453041 7.645959 8.431833 8.777166 9.467919 9.627194 6.501831 5.358374 4.979550 6.179345 4.404643 5.370494 6.767740 6.414843 5.209520 4.231606 0.000000 4.555411 3.047549 4.709220 4.345295 3.064631 2.772427 4.574567 5.609595 2.185664 4.240959 3.949361 1.095878 3.435480 2.163451 3.921056 3.425996 5.815551 6.210206 6.946263 7.615035 8.222899 8.520494 4.638428 3.523091 2.264605 5.625286 4.690419 4.040467 6.499477 5.857779 5.760180 4.970907 4.534648 0.000000 4.655418 3.926066 4.268380 5.029016 4.736634 2.703307 4.063937 5.891876 2.175407 4.646312 3.016726 3.431415 1.095402 3.914630 2.169060 3.428272 5.089409 4.976357 6.191188 6.007850 7.043630 6.967622 5.849302 5.757391 4.614965 4.810977 3.323767 3.761861 6.458711 6.729022 5.470512 5.674134 2.893242 4.343032 0.000000 2.577282 5.316724 6.915747 6.054459 5.158868 4.723766 5.838617 7.520315 3.465059 6.595387 5.873683 2.187251 3.912817 1.093935 3.436393 2.165266 3.921597 4.614762 4.889270 5.991457 6.203837 6.676915 6.120046 5.742758 4.142536 6.705609 6.066309 4.920943 8.219168 7.920073 7.766462 7.390053 6.166408 2.509865 5.008197 0.000000 2.764484 5.872119 6.609787 6.603003 6.320803 4.680414 5.500252 7.769656 3.459993 6.862295 5.273664 3.920639 2.176957 3.447275 1.094161 2.184111 2.766655 2.810593 3.752311 3.810554 4.548919 4.577068 7.128868 7.347734 5.798729 6.100650 5.127742 4.753908 8.232311 8.615819 7.583329 7.883184 5.050930 5.014644 2.499588 4.339012 0.000000 2.749197 6.774601 8.174484 6.547575 6.619711 6.005002 5.382786 7.893879 4.708761 8.008455 7.011270 4.668738 3.894467 3.845032 2.863822 2.818205 2.183627 1.094514 3.451977 2.183711 3.927787 3.450301 6.677367 7.619133 5.899868 5.680527 5.511677 4.385738 8.121037 8.748497 8.052921 8.865635 7.131714 5.621809 4.425046 4.344511 2.708215 0.000000 2.584985 9.133534 10.137183 9.844212 9.309316 8.042565 8.986486 11.253905 6.606506 10.281503 8.780374 6.138249 5.885460 4.854327 4.524147 3.868121 2.165375 3.442178 1.094063 3.922360 2.194556 3.455169 10.047030 10.144915 8.434805 9.587652 8.934744 7.991001 11.759075 11.941461 11.292294 11.271356 8.527638 6.954681 6.575076 4.823761 4.250201 4.340624 0.000000 4.650327 9.085450 10.318572 8.638369 8.941995 8.287714 7.310045 9.857481 7.065074 10.241167 9.151228 7.152033 6.037778 6.281265 4.977685 5.120356 3.427403 2.170446 3.924246 1.095683 3.439974 2.180568 8.732380 9.966499 8.297599 7.323397 7.393514 6.432771 9.891738 10.798031 9.988026 11.090503 9.146626 8.124278 6.288399 6.692156 4.359669 2.506048 5.017951 0.000000 4.570178 10.978416 11.956312 11.360528 11.100532 9.885881 10.274823 12.726980 8.469718 12.123547 10.590476 8.206491 7.498960 6.962623 6.105858 5.783047 3.428007 3.928883 2.171653 3.440043 1.095478 2.181100 11.531872 12.027227 10.274152 10.659476 10.222223 9.290103 13.062371 13.533826 12.764234 13.115101 10.295286 9.116508 7.970401 7.028286 5.472218 5.023226 2.526389 4.348493 0.000000 5.329461 10.955817 12.029478 10.856354 10.946753 9.983808 9.583611 12.130356 8.651054 12.102964 10.742468 8.607519 7.556550 7.513546 6.278468 6.252214 3.913985 3.447715 3.445769 2.181418 2.182171 1.095029 10.981858 11.951048 10.217475 9.716024 9.582582 8.661713 12.260077 13.041462 12.203997 13.034260 10.553391 9.588766 7.849504 7.759713 5.512746 4.354241 4.363880 2.514240 2.515871 0.000000 0.6569704 0.1156161 0.1082764 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12462 LenP2D= 39289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -919.135157461001 -919.216900778713 -0.081743317712 -919.408000420351 -0.191099641638 -918.711659066057 0.696341354294 -919.414232503537 -0.702573437480 -919.492884833983 -0.078652330446 -919.494536402020 -0.001651568036 -919.494663544110 -0.000127142090 -919.494698323907 -0.000034779797 -919.494955928299 -0.000257604392 -919.494956045744 -0.000000117445 -919.494956396008 -0.000000350264 -919.494956568915 -0.000000172908 -919.494956584922 -0.000000016007 -919.494956586356 -0.000000001434 -919.494956586485 -0.000000000129 -919.494956586488 -0.000000000003 -919.494956586 17 9.155851858964e+02 -5.469997361591e+03 1.968755102494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07663111e+00 -1.38133803e+00 8.44608128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 6 6 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 0.002696574 0.003510618 0.003257159 -0.008373483 0.001390143 -0.000223154 -0.013226635 -0.004018730 0.000853579 0.001078932 -0.001513575 0.008548772 0.002612186 -0.000306993 0.011070051 -0.008490573 0.003619840 -0.005867837 0.004213131 -0.000771841 -0.002638732 -0.002673498 -0.003618849 -0.003430895 -0.008200960 -0.000830052 -0.000998797 0.017942857 0.011718957 -0.006155652 -0.001789569 -0.012110285 0.009220144 -0.003685959 0.000798993 0.006612912 -0.000109994 -0.000739759 -0.006163417 -0.000576816 0.000421256 0.000767137 0.004171934 -0.000508949 -0.005454026 0.000169082 0.005407445 0.011246385 0.003454087 0.011429695 0.002649657 -0.003402469 -0.002545232 0.001197096 0.000918188 -0.000376532 -0.000096348 -0.001214808 -0.010488118 -0.001792185 0.010878754 0.004609715 -0.002601338 0.009518703 -0.005505328 -0.003551954 -0.001759618 0.004803903 -0.004235649 0.002407993 0.000260955 -0.004283577 -0.005424488 -0.000631069 -0.004752697 0.000065844 -0.006752483 -0.000918679 -0.002427745 0.002642043 -0.003312169 0.005041961 0.001773538 0.002719976 0.001460844 -0.005782888 -0.000718779 -0.005773797 0.000692902 0.005721729 -0.000168316 0.003280063 -0.003581390 -0.005038510 -0.002819702 0.002527649 0.003135470 0.006112265 -0.005237332 -0.002735269 0.001231958 0.001497472 -0.001449283 -0.001037772 -0.001589197 0.002607659 0.001148514 0.002041464 0.002558864 -0.000801901 -0.002184115 -0.004030796 -0.001981389 0.001282637 -0.001232568 0.003440398 0.001072802 -0.000357364 -0.003811834 -0.000298615 0.003365112 0.001432066 -0.000771232 0.003844346 -0.002771991 -0.001428855 0.017942857 0.004831953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.503537038564 -919.503544202808 -0.000007164243 -919.503544149441 0.000000053366 -919.503544234913 -0.000000085472 -919.503544242257 -0.000000007344 -919.503544243831 -0.000000001574 -919.503544243926 -0.000000000095 -919.503544243973 -0.000000000047 -919.503544244 8 9.148400814529e+02 -5.414895990644e+03 1.941648115484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.807828 -14.055998 -13.980135 -9.976154 -9.974845 -9.947766 -9.942953 -9.936459 -9.928072 -9.919271 -9.918969 -9.918012 -9.917353 -9.916907 -9.916885 -9.916437 -9.915501 -9.913558 -9.912068 -9.907693 -9.890163 -9.887002 -0.988466 -0.931039 -0.811403 -0.794167 -0.780871 -0.733377 -0.716028 -0.691087 -0.686855 -0.682815 -0.653316 -0.638782 -0.620624 -0.586069 -0.570339 -0.557490 -0.540319 -0.535097 -0.531196 -0.505610 -0.500001 -0.468032 -0.454542 -0.438472 -0.433475 -0.426456 -0.420455 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2.728038 2.740108 2.715856 2.843057 2.815451 2.723519 2.793728 2.817364 2.952540 3.204964 2.923341 3.508958 3.857393 5.497222 57.407283 57.407746 57.407972 57.411495 57.404501 57.405704 57.406237 57.407564 57.399582 57.398221 57.392928 57.397639 57.401873 57.393462 57.374873 57.393045 57.397841 57.381483 57.381919 80.070709 80.070615 105.840039 9.148400814529D+02 PT4091.900S 2017-10-16T06:40:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O N N C C 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 -0.290493 -0.169858 -0.089600 -0.019726 -0.439369 0.230604 -0.689944 -0.719580 0.356931 -0.257971 -0.460723 -0.376692 -0.391782 -0.399864 -0.386031 0.336805 0.349815 -0.375239 -0.398522 -0.207257 -0.193194 -0.254063 0.198845 0.222535 0.240594 0.216878 0.227789 0.222278 0.225896 0.209605 0.243382 0.269980 0.272786 0.259757 0.255623 0.264546 0.278133 0.271675 0.265042 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|41 H 1S|2S|42 H 1S|2S 1.13226 0.85941 0.93913 0.90773 0.97333 1.24023 1.23684 0.17163 0.42675 0.41885 1.15926 0.83096 0.83138 0.72149 0.98437 1.05287 1.03265 0.06151 0.30766 0.19752 1.15986 0.83028 0.89270 0.76455 1.00882 0.90116 0.98520 0.11810 0.21957 0.20618 1.17437 0.81419 0.72758 0.53683 0.86216 0.84184 0.89584 0.01794 0.04994 0.10157 1.17432 0.81418 0.73223 0.66591 0.96831 0.84792 0.81918 0.22094 0.07767 0.11649 1.17430 0.81404 0.75430 0.34950 0.87323 0.85635 0.86925 -0.12426 0.13567 0.03545 1.17425 0.81433 0.72411 0.69906 0.88642 0.91948 0.90108 0.16217 0.21105 0.19330 1.17425 0.81434 0.72436 0.69713 0.87460 0.91556 0.91578 0.14848 0.22538 0.21685 1.17432 0.81393 0.75097 0.43703 0.89996 0.80408 0.91080 -0.12425 0.18062 -0.22606 1.17436 0.81426 0.77576 0.42655 0.88103 0.85962 0.84564 0.12229 0.19234 0.16547 1.17434 0.81414 0.75493 0.54316 0.83672 0.87076 0.90294 0.10628 0.24516 0.21344 1.17438 0.81399 0.75070 0.55678 0.92739 0.77316 0.91120 0.11656 0.23593 0.11115 1.17440 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0.23633 0.51161 0.22999 0.51217 0.22001 0.51283 0.22259 0.51139 0.23049 0.51549 0.25570 0.51545 0.25376 0.51535 0.25353 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 O N N C C 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 -0.306156 -0.179657 -0.086424 -0.022242 -0.437165 0.262179 -0.685251 -0.706743 0.378601 -0.257325 -0.461869 -0.371242 -0.398510 -0.401030 -0.363645 0.329274 0.347706 -0.364140 -0.384652 -0.203651 -0.193344 -0.250712 0.199685 0.223745 0.240923 0.213260 0.229402 0.218296 0.222189 0.204911 0.240196 0.263088 0.264953 0.246359 0.249345 0.258402 0.267815 0.264580 0.258124 0.228810 0.230791 0.231123 0.00000 8.49600607e-01 -1.28434393e+00 9.09007822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1595 -3.2645 2.3105 4.5451 -129.9910 -127.8844 -130.9463 10.9007 -22.1194 2.9236 -0.3838 1.7229 -1.3391 10.9007 -22.1194 2.9236 143.7414 23.4682 42.3352 17.0772 -42.4073 59.5797 -0.6248 15.9095 10.5710 -0.2469 -10516.2704 -1635.1373 -806.2298 -58.0976 -617.6288 -381.1460 74.3983 -6.1320 72.1570 -2072.8647 -2189.4702 -413.1542 137.9347 -22.8318 -120.4950 0 -919.5035442 5.365E-9 2.161E-5 -0.2853316,1.2809081,-0.9955765,8.1044281,-16.4452027,2.1735894 C01 [X(C19H20N2O1)] 0.8496006 -1.2843439 0.9090078 @ 0.000024706 0.000030025 -0.000031312 -0.000058043 -0.000064990 -0.000023601 -0.000068692 -0.000003499 0.000019361 0.000008846 0.000000548 0.000009295 0.000007734 0.000022049 0.000046757 0.000038317 0.000063539 -0.000037740 0.000040668 -0.000024115 -0.000039250 -0.000051049 -0.000030141 -0.000028915 0.000015790 0.000020253 -0.000030782 0.000025807 0.000042741 0.000011879 0.000074705 -0.000010851 -0.000010702 0.000003056 0.000000042 0.000005863 -0.000002301 0.000002196 0.000046679 -0.000009526 -0.000008399 -0.000026376 -0.000019128 0.000011524 -0.000001647 -0.000001278 -0.000025277 0.000005223 -0.000029445 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AuxInfo=1/0/N:7,8,22,20,21,18,19,12,13,14,15,11,5,10,4,9,17,16,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:42ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s6;s2s3;s3s6;s9;s9;s12;s13;s1s14s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000183099 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:7,8,22,20,21,18,19,12,13,14,15,11,5,10,4,9,17,16,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:42ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s6;s2s3;s3s6;s9;s9;s12;s13;s1s14s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7731.inp" -scrdir="/scratch/" chk=000183099-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 000183099 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 16 14 14 12 12 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 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 (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| 0.000191 0.000045 0.074171 0.026664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.9043109567 260 608 260 78 78 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 42 42 42 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 0 272.2160999999998 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3.522201 2.783340 4.104704 2.741780 4.295021 4.114250 5.362950 5.337459 6.364166 6.341467 8.602571 8.523535 9.915143 9.798143 11.022703 10.976901 2.462727 0.000000 5.862795 2.102940 4.369121 2.179046 1.102371 2.750015 2.820662 3.517632 2.818716 3.396523 4.052076 2.612339 4.008054 3.688669 4.795888 4.651811 6.846754 6.779224 8.169336 8.075349 9.266024 9.231598 2.396714 1.783476 0.000000 7.208858 4.119069 5.616441 2.191548 3.531062 4.529712 1.105290 2.785290 4.666253 4.876790 5.409127 5.293527 4.857420 5.975255 5.606313 6.109132 7.528824 6.757462 8.922906 7.604025 9.569146 8.987307 2.509522 4.358386 3.800895 0.000000 6.565885 2.822707 4.013141 2.196966 2.878119 2.949175 1.105383 2.824157 3.307311 3.525834 3.678332 4.276086 3.515895 5.170433 4.571007 5.288480 7.033379 6.493608 8.388591 7.481103 9.165704 8.769272 3.096175 3.872686 3.265639 1.786276 0.000000 5.526346 3.371349 5.196969 2.207707 2.804978 3.476292 1.105487 3.522898 3.186170 4.520235 4.646285 3.607883 3.469957 4.193275 4.091238 4.401758 6.006440 5.435187 7.414034 6.489111 8.208528 7.813372 2.524490 3.820927 2.604986 1.790418 1.786374 0.000000 9.263050 4.195502 5.377972 2.190912 3.538155 5.217047 2.799883 1.105274 5.951168 4.360457 5.810344 6.550710 6.558366 7.570292 7.590168 8.034979 9.805832 9.188459 11.208253 10.126629 11.978741 11.492764 2.491826 3.773799 4.342277 2.577979 3.181450 3.810246 0.000000 9.383716 3.494482 4.690787 2.208817 2.814252 4.810581 3.524129 1.106788 5.753361 3.457204 5.358821 6.184124 6.688126 7.369145 7.810230 8.099087 10.157087 9.770414 11.538845 10.870722 12.474808 12.177163 2.527656 2.555920 3.785358 3.807139 3.842563 4.386537 1.786848 0.000000 8.829956 2.950065 3.659086 2.201540 2.911956 3.950548 2.812477 1.105155 4.999666 2.753297 4.256405 5.811122 5.676573 7.009266 6.907622 7.484742 9.486554 9.047536 10.844909 10.083420 11.714164 11.374273 3.095733 3.217388 3.923031 3.135168 2.634626 3.840046 1.783023 1.791667 0.000000 8.859443 2.181960 2.165882 3.468764 2.843653 3.296621 4.398581 3.045154 4.678289 1.087443 3.236548 5.329647 5.722182 6.722847 7.044879 7.466613 9.802164 9.726278 11.060866 10.942873 12.138205 12.090014 4.317266 2.672353 3.837735 5.165966 4.087337 5.072433 4.076191 2.875813 2.537526 0.000000 6.653811 3.299942 2.173680 5.503343 4.717144 2.238535 5.258173 5.912388 3.009678 3.213032 1.088053 4.179660 3.247945 5.218907 4.499172 5.347674 7.453042 7.645960 8.431833 8.777166 9.467920 9.627194 6.501831 5.358373 4.979550 6.179345 4.404643 5.370494 6.767740 6.414843 5.209519 4.231607 0.000000 4.555410 3.047549 4.709219 4.345294 3.064630 2.772427 4.574567 5.609595 2.185663 4.240959 3.949361 1.095877 3.435480 2.163450 3.921055 3.425995 5.815550 6.210205 6.946263 7.615034 8.222899 8.520493 4.638429 3.523091 2.264605 5.625285 4.690418 4.040466 6.499477 5.857779 5.760180 4.970908 4.534648 0.000000 4.655418 3.926066 4.268380 5.029016 4.736634 2.703307 4.063937 5.891875 2.175406 4.646312 3.016725 3.431415 1.095402 3.914630 2.169060 3.428271 5.089410 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3.927786 3.450301 6.677367 7.619132 5.899868 5.680527 5.511678 4.385739 8.121038 8.748497 8.052921 8.865635 7.131714 5.621808 4.425045 4.344511 2.708215 0.000000 2.584985 9.133534 10.137183 9.844212 9.309316 8.042565 8.986486 11.253905 6.606506 10.281503 8.780374 6.138249 5.885460 4.854327 4.524147 3.868121 2.165375 3.442177 1.094063 3.922360 2.194556 3.455169 10.047031 10.144915 8.434805 9.587652 8.934745 7.991001 11.759076 11.941461 11.292294 11.271357 8.527639 6.954680 6.575076 4.823762 4.250201 4.340623 0.000000 4.650327 9.085450 10.318571 8.638370 8.941995 8.287714 7.310045 9.857481 7.065074 10.241167 9.151228 7.152032 6.037777 6.281265 4.977684 5.120355 3.427402 2.170446 3.924245 1.095683 3.439973 2.180568 8.732380 9.966499 8.297598 7.323398 7.393515 6.432771 9.891738 10.798031 9.988026 11.090503 9.146626 8.124277 6.288399 6.692155 4.359669 2.506048 5.017950 0.000000 4.570178 10.978415 11.956311 11.360528 11.100532 9.885881 10.274823 12.726979 8.469717 12.123546 10.590475 8.206490 7.498959 6.962623 6.105857 5.783046 3.428007 3.928883 2.171652 3.440043 1.095478 2.181100 11.531872 12.027226 10.274152 10.659476 10.222224 9.290102 13.062371 13.533826 12.764233 13.115100 10.295286 9.116507 7.970401 7.028286 5.472219 5.023226 2.526388 4.348492 0.000000 5.329461 10.955817 12.029478 10.856355 10.946753 9.983808 9.583611 12.130356 8.651054 12.102963 10.742468 8.607519 7.556550 7.513547 6.278468 6.252213 3.913985 3.447715 3.445768 2.181418 2.182170 1.095029 10.981858 11.951048 10.217475 9.716025 9.582583 8.661714 12.260077 13.041463 12.203997 13.034260 10.553392 9.588766 7.849505 7.759713 5.512747 4.354240 4.363879 2.514240 2.515871 0.000000 C19H20N2O 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 0 272.2160999999998 AuxInfo=1/0/N:7,8,22,20,21,18,19,12,13,14,15,11,5,10,4,9,17,16,6,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:42ONN2CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s2;s4;s4;s6;s2s3;s3s6;s9;s9;s12;s13;s1s14s15;s1;s17;s17;s18;s19;s20s21;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6569704 0.1156161 0.1082764 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= 14878 NPrTT= 75988 LenC2= 12462 LenP2D= 39289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.70D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -919.163425194411 -919.237370194330 -0.073944999920 -919.420503431639 -0.183133237309 -918.772569289599 0.647934142040 -919.429581514596 -0.657012224996 -919.502373355253 -0.072791840657 -919.503560589565 -0.001187234312 -919.503645747685 -0.000085158120 -919.503665404593 -0.000019656908 -919.503534182361 0.000131222233 -919.503534181214 0.000000001147 -919.503534546325 -0.000000365112 -919.503534682855 -0.000000136530 -919.503534710092 -0.000000027236 -919.503534712329 -0.000000002237 -919.503534712429 -0.000000000100 -919.503534712409 0.000000000020 -919.503534712 17 9.148400760261e+02 -5.414895781825e+03 1.941647860130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541511. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 6.66D+02 1.39D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.10D+02 1.47D+00. 126 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.51D-01 5.73D-02. 126 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.22D-04 9.80D-04. 78 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.49D-08 1.92D-05. 9 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.07D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.09D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.099 -9.519 174.086 5.611 -5.427 167.628 568.540 -15.960 307.620 3.187 -15.756 350.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4000.700S 2017-10-16T06:57:14.000+02:00 -18.80783 -14.05598 -13.98015 -9.97616 -9.97485 -9.94776 -9.94296 -9.93646 -9.92808 -9.91929 -9.91895 -9.91802 -9.91735 -9.91690 -9.91689 -9.91645 -9.91551 -9.91357 -9.91208 -9.90770 -9.89015 -9.88700 -0.98847 -0.93104 -0.81141 -0.79417 -0.78088 -0.73337 -0.71603 -0.69109 -0.68686 -0.68282 -0.65332 -0.63878 -0.62062 -0.58607 -0.57034 -0.55749 -0.54032 -0.53510 -0.53120 -0.50561 -0.50001 -0.46803 -0.45455 -0.43847 -0.43347 -0.42645 -0.42046 -0.40679 -0.40607 -0.39958 -0.39311 -0.38713 -0.38535 -0.38009 -0.36779 -0.35963 -0.35814 -0.35685 -0.34383 -0.34163 -0.33165 -0.32834 -0.32756 -0.31827 -0.30833 -0.30072 -0.29877 -0.29713 -0.29252 -0.24403 -0.23909 -0.23547 -0.22977 -0.20984 -0.20635 -0.18518 -0.05734 -0.05249 -0.04395 -0.03702 -0.00723 0.02581 0.05723 0.07695 0.07999 0.08233 0.08528 0.09467 0.10070 0.10373 0.11025 0.11568 0.11788 0.12298 0.12575 0.13271 0.13365 0.14150 0.14453 0.14605 0.14900 0.15072 0.15546 0.15787 0.16957 0.17129 0.17627 0.18214 0.18939 0.19542 0.19948 0.21045 0.21239 0.21589 0.22317 0.22852 0.23281 0.25141 0.25429 0.25893 0.26473 0.26798 0.27248 0.28408 0.28680 0.28826 0.29909 0.30490 0.30766 0.31319 0.31602 0.32562 0.32626 0.32899 0.33265 0.33943 0.34148 0.34405 0.34714 0.35479 0.35952 0.36244 0.36652 0.37057 0.37935 0.38392 0.38612 0.39414 0.39849 0.40174 0.41031 0.41595 0.42033 0.42198 0.42570 0.43280 0.43467 0.43957 0.45607 0.45914 0.46383 0.46701 0.47891 0.48654 0.48866 0.49945 0.51180 0.52354 0.53259 0.54459 0.56079 0.57316 0.57759 0.59688 0.60642 0.61137 0.61255 0.61792 0.62434 0.64015 0.64920 0.65384 0.66223 0.67546 0.68602 0.70418 0.72391 0.74464 0.76839 0.78190 0.79843 0.82541 0.86456 0.87267 0.89037 0.89783 0.90151 0.90646 0.92452 0.92873 0.94404 0.95015 0.95463 0.97747 0.98647 0.99329 1.01650 1.02207 1.04186 1.04807 1.05408 1.06640 1.07677 1.09948 1.12524 1.13043 1.14984 1.15294 1.16763 1.17024 1.19127 1.19954 1.21639 1.22681 1.24844 1.25507 1.27315 1.28963 1.31211 1.36295 1.40740 1.47332 1.47422 1.48871 1.51813 1.80361 22.27270 22.30794 22.47581 22.48002 22.49258 22.51113 22.54775 22.56753 22.57923 22.60974 22.62063 22.62616 22.64217 22.65408 22.65942 22.69588 22.71433 22.75836 22.77343 31.49009 31.54538 41.57179 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 O N N C C 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 -0.306120 -0.179568 -0.086355 -0.021913 -0.437211 0.262144 -0.685298 -0.706845 0.378577 -0.257486 -0.461878 -0.371341 -0.398439 -0.400805 -0.363703 0.329148 0.347627 -0.364138 -0.384615 -0.203615 -0.193399 -0.250629 0.199583 0.223747 0.240942 0.213255 0.229389 0.218273 0.222200 0.204911 0.240184 0.263086 0.264949 0.246409 0.249314 0.258341 0.267868 0.264608 0.258105 0.228799 0.230817 0.231083 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 N N C C C C C C C C C C C C C C C C C C C -0.306120 -0.179568 -0.086355 0.177670 0.027478 0.262144 -0.024381 -0.039550 0.378577 0.005600 -0.196930 -0.124932 -0.149125 -0.142464 -0.095834 0.329148 0.347627 -0.099530 -0.126510 0.025183 0.037418 -0.019545 0.00000 -7.17867812e-01 1.47530852e+00 7.11524833e-01 3.48098765e+02 -9.51885353e+00 1.74085798e+02 5.61076003e+00 -5.42695610e+00 1.67628420e+02 -8.6418 -0.0006 -0.0005 -0.0004 2.0644 5.5669 16.5093 18.9832 35.5736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0664 18.6022 35.5311 43.7475 51.8348 85.7835 95.9009 100.2764 119.7408 175.4496 202.6554 226.6972 242.0896 251.3941 255.8522 275.4207 338.4104 361.8560 373.2597 377.1220 401.4203 411.0236 417.5387 447.9008 481.8908 498.5331 546.5969 587.9858 604.4516 622.1822 639.2495 653.5477 675.2717 692.8975 709.4249 728.1558 747.8065 769.4548 778.6778 790.7668 820.6488 829.6978 838.7297 846.1369 853.3506 879.5346 896.1970 907.7603 923.6952 953.8230 959.1438 963.2441 966.0763 972.2723 986.5704 987.8419 996.0264 1018.2046 1019.7275 1077.1898 1091.3001 1092.7259 1110.7647 1113.2709 1152.2732 1169.3785 1173.6680 1179.5814 1189.6061 1200.3396 1211.7421 1221.4807 1233.3823 1281.7537 1293.2330 1296.8210 1308.0620 1316.3108 1338.8454 1353.5737 1360.7827 1368.3645 1379.0694 1384.1876 1398.3852 1412.4051 1426.8247 1442.2582 1462.2054 1469.1120 1470.8990 1475.0517 1476.5858 1482.9498 1491.5823 1545.0444 1575.6013 1595.3771 1605.3442 1622.0275 2961.5878 2972.8733 2979.1056 3008.7044 3067.1716 3073.4318 3077.0631 3079.3510 3082.6648 3131.4735 3135.0725 3140.3515 3141.0200 3156.1791 3164.2440 3165.6836 3169.2370 3175.2251 3223.6844 3234.4429 2.9402 4.7832 3.9063 4.7825 4.5590 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