Gaussian 09 GINC-KIMIK2065 CBGUSER 000117244 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:11,16,24,14,15,22,23,12,13,20,21,10,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s7;s7;s9;s9;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s19;s20;s21;s22s23;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10033.inp" -scrdir="/scratch/" chk=000117244.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117244 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 16 16 16 14 14 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 15.9949146 15.9949146 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 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 2 2 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 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 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 19 19 20 20 21 21 22 22 23 23 24 8 17 10 18 17 18 17 19 37 18 38 39 8 9 10 11 25 26 12 13 27 28 29 30 31 14 32 15 33 16 34 16 35 36 20 21 22 40 23 41 24 42 24 43 44 1.4237 1.3733 1.4236 1.368 1.2249 1.2265 1.3814 1.4135 1.0172 1.3729 1.0145 1.0145 1.5554 1.5437 1.5523 1.5497 1.098 1.0975 1.3694 1.3695 1.0969 1.0978 1.0955 1.0958 1.0965 1.395 1.0822 1.3949 1.0841 1.3949 1.0862 1.3948 1.0862 1.086 1.386 1.3859 1.3948 1.0865 1.3949 1.0802 1.3949 1.086 1.3948 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 17 17 19 18 18 38 8 8 8 9 9 10 1 1 1 7 7 25 7 7 12 2 2 2 7 7 27 7 7 7 29 29 30 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 3 2 2 4 5 5 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 17 18 19 37 37 38 39 39 9 10 11 10 11 11 7 25 26 25 26 26 12 13 13 7 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 3 5 5 4 6 6 20 21 21 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 116.3627 116.0327 128.0088 116.1612 115.83 121.4071 121.3687 117.2242 114.3287 107.9252 107.6237 108.9377 109.5053 108.3592 111.2045 108.0956 107.8653 110.0716 110.6774 108.8401 118.1128 118.099 123.7883 110.8076 108.8526 108.7874 111.3763 110.3246 106.5641 112.4188 111.6939 110.8425 106.5426 107.3644 107.7149 118.1046 124.9119 116.9832 118.1031 123.3447 118.5517 119.9994 120.0458 119.9548 120.0046 120.0153 119.9801 120.0001 119.9984 120.0015 123.2248 109.0348 127.7405 124.9931 110.7085 124.2984 119.3357 119.3618 121.3025 119.3478 121.2532 119.399 119.3439 124.9011 115.755 119.9989 120.0125 119.9886 120.0018 120.0729 119.9254 120.005 119.9958 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 8 8 18 18 18 10 10 19 19 37 37 17 17 37 37 38 38 39 39 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 5 5 21 21 5 5 20 20 19 19 40 40 19 19 41 41 20 20 42 42 21 21 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 17 17 10 10 10 18 18 17 17 17 17 19 19 19 19 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 25 26 3 5 7 27 28 4 6 1 3 1 3 20 21 20 21 2 4 2 4 1 25 26 1 25 26 1 25 26 12 13 12 13 12 13 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 -179.9983 -59.0646 58.4689 -0.004 179.9631 -179.9995 -57.1943 58.5502 0.0016 -179.9995 -179.9988 -0.0336 -0.0006 179.9647 -179.9987 -0.0344 0.0031 179.9673 -179.9951 0.0038 -0.0168 179.9821 -177.9457 62.2882 -58.0687 -56.5739 -176.34 63.3031 60.1766 -59.5895 -179.9464 -0.8573 179.1577 -121.6696 58.3454 119.9834 -60.0016 -63.8114 174.8588 56.7299 60.852 -60.4777 -178.6066 179.917 58.5872 -59.5417 -174.9877 -55.2778 64.8455 60.1851 179.895 -59.9817 -58.5211 61.1888 -178.6879 -179.9859 -0.2095 -0.0018 179.7746 179.9985 0.263 0.0144 -179.721 -0.0027 179.9479 -179.7969 0.1537 -0.0226 -179.935 179.7259 -0.1866 -0.0057 179.978 -179.9564 0.0274 0.0186 -179.9652 179.9311 -0.0527 179.9793 -0.0246 0.0158 -179.9881 -179.9722 0.0165 -0.0086 179.98 -0.0168 179.9932 179.9871 -0.0029 0.0024 179.9983 -179.9872 0.0086 0.0109 -179.9969 -179.9991 -0.0069 -0.0036 -179.9959 -179.9995 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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= 87300 LenC2= 13853 LenP2D= 42648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.08D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00353 0.00858 0.01137 0.01383 0.01499 0.01568 0.01700 0.01900 0.02020 0.02030 0.02049 0.02052 0.02075 0.02110 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02181 0.02210 0.02220 0.02225 0.02259 0.02313 0.02366 0.02459 0.04871 0.05009 0.05159 0.05291 0.05372 0.05439 0.05545 0.05559 0.05853 0.06822 0.11203 0.11464 0.13604 0.13676 0.13881 0.15236 0.15439 0.15812 0.15841 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16015 0.16039 0.16084 0.16160 0.20431 0.21633 0.21797 0.22000 0.22005 0.22217 0.22313 0.22817 0.23218 0.23744 0.24794 0.24966 0.25003 0.25087 0.25301 0.25358 0.27412 0.27656 0.27740 0.29512 0.32563 0.33917 0.34021 0.34049 0.34103 0.34155 0.34171 0.34352 0.34686 0.35221 0.35233 0.35249 0.35263 0.35275 0.35276 0.35438 0.35502 0.35780 0.36973 0.41934 0.42340 0.42437 0.42641 0.43368 0.44779 0.45188 0.45232 0.45285 0.46052 0.46431 0.46499 0.46557 0.47700 0.48238 0.49721 0.49827 0.50505 0.50723 0.51579 0.53275 0.88893 0.92845 RFO step: Lambda=-9.50665475D-09. 1 2 0.00074943 0.00000020 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.80444 2.66541 2.79914 2.66051 2.37300 2.37408 2.61582 2.68904 1.93188 2.60388 1.91932 1.92183 2.91958 2.92575 2.92650 2.94424 2.08776 2.08458 2.68066 2.68495 2.08661 2.08521 2.08622 2.08520 2.08693 2.67265 2.06795 2.66526 2.07236 2.66717 2.07116 2.67258 2.07093 2.07043 2.68489 2.68339 2.66330 2.07430 2.66761 2.06325 2.67306 2.07033 2.67155 2.07086 2.06925 2.00377 2.00662 2.23088 2.00583 2.04645 2.07044 2.10345 2.10912 1.92651 1.90747 1.90874 1.92850 1.91559 1.87627 1.87718 1.89329 1.88926 1.94638 1.94710 1.90878 2.14577 2.08145 2.05588 1.88002 1.90252 1.90282 1.94730 1.93329 1.89725 1.94335 1.93121 1.92241 1.89387 1.87855 1.89287 2.11300 2.10721 2.06297 2.11810 2.09381 2.07128 2.10197 2.08631 2.09491 2.09794 2.08929 2.09595 2.07948 2.10229 2.10141 2.16556 1.88012 2.23750 2.17141 1.90744 2.20434 2.04661 2.14521 2.09137 2.09790 2.09287 2.09242 2.08049 2.08849 2.11420 2.10016 2.08470 2.09832 2.11650 2.07490 2.09179 2.07996 2.10052 2.10270 -3.13360 -1.02604 1.04345 0.04406 -3.09951 -3.13412 -1.01848 1.05015 -0.01793 3.12406 -3.12718 0.01233 0.02183 -3.12185 -3.13433 0.00823 -0.00030 -3.14093 3.13914 -0.00204 -0.02202 3.11998 -3.13609 1.07330 -1.06680 -1.01170 -3.08549 1.05759 1.03791 -1.03588 3.10720 -0.01405 -3.14060 -2.12596 1.03068 2.09103 -1.03551 -1.02943 -3.11685 1.05016 1.09377 -0.99365 -3.10983 -3.09938 1.09639 -1.01979 -3.09151 -0.98372 1.10903 1.07586 -3.09953 -1.00678 -1.02238 1.08541 -3.10502 -3.12442 0.01978 0.00234 -3.13666 3.12758 -0.01527 0.00027 3.14059 -0.00262 3.13975 3.13644 -0.00438 -0.00261 3.13984 3.14023 -0.00050 0.00024 -3.14139 3.14105 -0.00057 0.00234 -3.13923 -3.14012 0.00150 -3.14030 0.00256 0.00036 -3.13997 3.14016 -0.00250 -0.00044 3.14009 0.00009 -3.14092 3.14042 -0.00059 0.00008 -3.14158 -3.14044 0.00109 -0.00045 -3.14153 3.14056 -0.00052 0.00037 3.14144 -3.14115 -0.00008 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00015 -0.00015 -0.00017 -0.00010 -0.00013 -0.00007 -0.00006 -0.00009 -0.00008 -0.00007 -0.00010 -0.00016 -0.00015 -0.00018 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00007 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00003 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00003 -0.00005 -0.00004 -0.00001 0.00001 -0.00004 -0.00008 0.00006 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00056 0.00062 0.00057 0.00009 0.00005 0.00039 0.00039 0.00038 -0.00006 -0.00004 0.00017 0.00013 0.00002 -0.00002 -0.00027 -0.00031 -0.00011 -0.00015 -0.00005 -0.00002 -0.00004 -0.00002 0.00004 0.00005 -0.00004 0.00002 0.00002 -0.00006 0.00008 0.00008 0.00000 -0.00017 -0.00023 -0.00023 -0.00029 -0.00016 -0.00022 -0.00028 -0.00023 -0.00029 -0.00028 -0.00023 -0.00029 -0.00036 -0.00031 -0.00037 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00009 0.00010 0.00009 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 2.80450 2.66538 2.79918 2.66054 2.37301 2.37407 2.61583 2.68904 1.93188 2.60387 1.91932 1.92183 2.91961 2.92574 2.92651 2.94422 2.08775 2.08457 2.68067 2.68495 2.08660 2.08520 2.08622 2.08519 2.08692 2.67264 2.06796 2.66526 2.07237 2.66717 2.07115 2.67257 2.07092 2.07043 2.68490 2.68339 2.66329 2.07430 2.66760 2.06324 2.67305 2.07033 2.67154 2.07085 2.06925 2.00374 2.00657 2.23088 2.00583 2.04646 2.07044 2.10345 2.10913 1.92650 1.90755 1.90877 1.92844 1.91555 1.87626 1.87719 1.89324 1.88918 1.94645 1.94712 1.90879 2.14578 2.08143 2.05588 1.88001 1.90247 1.90280 1.94733 1.93330 1.89727 1.94335 1.93121 1.92239 1.89388 1.87855 1.89287 2.11300 2.10720 2.06298 2.11810 2.09381 2.07128 2.10197 2.08631 2.09491 2.09794 2.08929 2.09596 2.07949 2.10229 2.10141 2.16558 1.88011 2.23750 2.17142 1.90742 2.20435 2.04660 2.14523 2.09135 2.09791 2.09287 2.09241 2.08049 2.08848 2.11422 2.10016 2.08469 2.09833 2.11650 2.07489 2.09179 2.07996 2.10053 2.10270 -3.13304 -1.02542 1.04402 0.04416 -3.09946 -3.13373 -1.01809 1.05053 -0.01799 3.12403 -3.12701 0.01246 0.02185 -3.12187 -3.13460 0.00792 -0.00042 -3.14108 3.13909 -0.00206 -0.02206 3.11997 -3.13605 1.07334 -1.06684 -1.01168 -3.08547 1.05754 1.03799 -1.03580 3.10721 -0.01422 -3.14083 -2.12619 1.03039 2.09087 -1.03574 -1.02971 -3.11708 1.04987 1.09349 -0.99388 -3.11012 -3.09974 1.09607 -1.02016 -3.09153 -0.98373 1.10901 1.07586 -3.09952 -1.00678 -1.02229 1.08552 -3.10493 -3.12446 0.01973 0.00235 -3.13664 3.12763 -0.01524 0.00025 3.14057 -0.00262 3.13974 3.13643 -0.00439 -0.00261 3.13985 3.14024 -0.00048 0.00023 -3.14138 3.14105 -0.00056 0.00235 -3.13923 -3.14012 0.00149 -3.14034 0.00251 0.00036 -3.13998 3.14019 -0.00244 -0.00045 3.14010 0.00010 -3.14092 3.14044 -0.00059 0.00009 -3.14158 -3.14044 0.00107 -0.00046 -3.14153 3.14056 -0.00051 0.00036 3.14143 -3.14115 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004856 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.279973e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 19 19 20 20 21 21 22 22 23 23 24 8 17 10 18 17 18 17 19 37 18 38 39 8 9 10 11 25 26 12 13 27 28 29 30 31 14 32 15 33 16 34 16 35 36 20 21 22 40 23 41 24 42 24 43 44 1.484 1.4105 1.4812 1.4079 1.2557 1.2563 1.3842 1.423 1.0223 1.3779 1.0157 1.017 1.545 1.5482 1.5486 1.558 1.1048 1.1031 1.4185 1.4208 1.1042 1.1034 1.104 1.1034 1.1044 1.4143 1.0943 1.4104 1.0966 1.4114 1.096 1.4143 1.0959 1.0956 1.4208 1.42 1.4094 1.0977 1.4116 1.0918 1.4145 1.0956 1.4137 1.0958 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 17 17 19 18 18 38 8 8 8 9 9 10 1 1 1 7 7 25 7 7 12 2 2 2 7 7 27 7 7 7 29 29 30 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 3 2 2 4 5 5 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 17 18 19 37 37 38 39 39 9 10 11 10 11 11 7 25 26 25 26 26 12 13 13 7 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 3 5 5 4 6 6 20 21 21 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 114.8075 114.9707 127.8201 114.9255 117.2531 118.6276 120.5189 120.8438 110.3811 109.2898 109.3625 110.4948 109.755 107.5022 107.5544 108.4773 108.2466 111.5196 111.5606 109.3648 122.9435 119.2582 117.793 107.717 109.0066 109.0233 111.5721 110.7691 108.7042 111.3456 110.6504 110.1458 108.5107 107.6331 108.4535 121.066 120.7342 118.1997 121.3579 119.9664 118.6757 120.4339 119.5367 120.0293 120.2032 119.7076 120.0892 119.1457 120.4525 120.4019 124.0773 107.7231 128.1995 124.4125 109.2882 126.2993 117.2622 122.9113 119.8264 120.201 119.9124 119.8866 119.203 119.6619 121.135 120.3301 119.4447 120.2251 121.2663 118.883 119.8507 119.1731 120.3509 120.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 8 8 18 18 18 10 10 19 19 37 37 17 17 37 37 38 38 39 39 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 5 5 21 21 5 5 20 20 19 19 40 40 19 19 41 41 20 20 42 42 21 21 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 17 17 10 10 10 18 18 17 17 17 17 19 19 19 19 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 25 26 3 5 7 27 28 4 6 1 3 1 3 20 21 20 21 2 4 2 4 1 25 26 1 25 26 1 25 26 12 13 12 13 12 13 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 -179.542 -58.7879 59.7852 2.5245 -177.5888 -179.5716 -58.3549 60.1693 -1.0272 178.9957 -179.1742 0.7064 1.2507 -178.8687 -179.5839 0.4716 -0.0174 -179.9619 179.8594 -0.1172 -1.2616 178.7618 -179.6849 61.4955 -61.1232 -57.966 -176.7856 60.5957 59.468 -59.3515 178.0297 -0.8052 -179.9431 -121.8087 59.0534 119.8072 -59.3306 -58.9818 -178.5824 60.1697 62.6684 -56.9321 -178.1801 -177.5811 62.8183 -58.4296 -177.1304 -56.363 63.5427 61.6425 -177.5901 -57.6845 -58.5778 62.1896 -177.9047 -179.0158 1.133 0.1339 -179.7172 179.1974 -0.8752 0.0153 179.9427 -0.1501 179.8943 179.7047 -0.2509 -0.1498 179.8997 179.9219 -0.0286 0.0136 -179.9881 179.969 -0.0327 0.1339 -179.8644 -179.9158 0.0859 -179.9257 0.1466 0.0206 -179.9071 179.9178 -0.143 -0.0254 179.9138 0.0052 -179.9616 179.933 -0.0338 0.0046 -179.9995 -179.9337 0.0622 -0.0258 -179.9961 179.9407 -0.0296 0.021 179.9913 -179.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 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AuxInfo=1/0/N:11,16,24,14,15,22,23,12,13,20,21,10,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s7;s7;s9;s9;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s19;s20;s21;s22s23;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.400863 0.000000 2.356087 4.918672 0.000000 4.876504 2.357889 6.629981 0.000000 2.257045 5.192521 2.375463 6.146517 0.000000 5.247788 2.272088 6.286660 2.350866 6.530240 0.000000 2.443854 2.447142 4.270941 4.280946 4.690366 4.710424 0.000000 1.484048 2.880241 2.754401 4.904351 3.623145 4.898984 1.544974 0.000000 3.824295 2.945192 5.203896 4.944408 6.074244 4.958553 1.548241 2.539701 0.000000 2.866254 1.481241 4.909985 2.760330 4.840635 3.630240 1.548639 2.523095 2.544463 0.000000 2.888810 3.805136 4.887984 5.162378 4.888694 6.065407 1.558024 2.531897 2.540695 2.505392 0.000000 4.343940 3.649342 5.080457 5.885423 6.468687 5.354880 2.607299 2.869383 1.418544 3.678618 3.661144 0.000000 5.000903 3.600130 6.586694 5.131274 7.251950 5.409276 2.562426 3.867391 1.420817 3.089819 3.082406 2.431162 0.000000 5.758159 4.703878 6.362739 6.818256 7.869382 6.110010 3.904535 4.282112 2.466392 4.846952 4.818675 1.414308 2.811227 0.000000 6.267768 4.663101 7.620475 6.174221 8.523917 6.154739 3.873612 5.006194 2.468511 4.413497 4.393687 2.816652 1.410397 2.436503 0.000000 6.594248 5.141055 7.532000 6.952878 8.802600 6.482574 4.408843 5.181302 2.861254 5.154222 5.125369 2.452473 2.448731 1.411406 1.414266 0.000000 1.410477 4.424503 1.255735 5.860335 1.384234 5.932899 3.747222 2.438923 4.971960 4.179169 4.191427 5.196094 6.253842 6.576574 7.440397 7.586828 0.000000 4.417738 1.407884 5.907086 1.256308 5.854634 1.377913 3.749264 4.188856 4.242099 2.436586 4.938152 4.963240 4.632773 5.880790 5.600921 6.168507 5.330640 0.000000 3.647486 6.471240 3.036460 7.307903 1.422977 7.573696 6.090694 4.931452 7.433351 6.230310 6.270239 7.716806 8.647773 9.093878 9.895353 10.102017 2.521227 7.029094 0.000000 4.641341 7.311770 4.431740 7.761527 2.428097 8.307700 7.024565 6.047391 8.462756 6.976820 7.045229 8.896330 9.579470 10.296049 10.890283 11.221696 3.754211 7.691547 1.420782 0.000000 4.406560 7.167051 2.960102 8.250645 2.497398 8.160587 6.792087 5.435865 7.973846 7.098630 7.104952 8.011869 9.287746 9.317716 10.435202 10.456216 3.044918 7.800133 1.419989 2.458026 0.000000 5.979489 8.621478 5.432911 9.029179 3.728560 9.471355 8.391557 7.340620 9.801432 8.360271 8.420343 10.156317 10.951907 11.540365 12.245081 12.521308 4.964675 8.951835 2.453455 1.409356 2.836036 0.000000 5.797379 8.498492 4.321923 9.448390 3.767595 9.342186 8.197830 6.847219 9.384700 8.459869 8.468426 9.396244 10.698918 10.682786 11.844869 11.845054 4.452004 9.043155 2.442357 2.815395 1.411636 2.439063 0.000000 6.475470 9.160186 5.398160 9.810656 4.259980 9.951554 8.918843 7.694608 10.223354 9.030115 9.063240 10.389297 11.469409 11.724923 12.691293 12.815634 5.255869 9.573207 2.838373 2.449607 2.462293 1.414520 1.413723 0.000000 2.112397 3.905522 2.677233 5.990805 3.956829 5.895442 2.204484 1.104795 2.817129 3.500479 2.785988 2.808310 4.166936 4.135678 5.157214 5.152434 2.689268 5.252995 5.144481 6.345114 5.464775 7.569090 6.851412 7.796970 0.000000 2.108178 2.537664 2.718397 4.718871 3.931310 4.218412 2.203724 1.103113 2.813998 2.788857 3.508988 2.813852 4.165130 4.146655 5.160424 5.161331 2.692422 3.789966 5.125509 6.307063 5.472648 7.536921 6.857073 7.783804 1.801564 0.000000 3.883626 2.116280 5.991607 2.705914 5.825052 3.948090 2.207927 3.500132 2.786755 1.104188 2.782103 4.086326 2.782568 5.048050 4.060879 5.047235 5.236368 2.692741 7.218180 7.870564 8.148854 9.265297 9.499861 10.011071 4.373291 3.803565 0.000000 2.504711 2.115937 4.709232 2.718403 4.135892 3.966571 2.197225 2.774551 3.509852 1.103447 2.732753 4.599112 4.104502 5.850383 5.466642 6.221854 3.762630 2.706110 5.497862 6.093053 6.510716 7.482885 7.822245 8.258942 3.781583 3.143083 1.793955 0.000000 3.876492 4.126551 5.965061 5.155065 5.833090 6.304185 2.213225 3.505263 2.814843 2.745676 1.103980 4.109125 2.811269 5.068204 4.084646 5.067809 5.226004 5.102405 7.221038 7.891744 8.130924 9.281042 9.482501 10.008983 3.818629 4.377041 2.563408 3.062453 0.000000 2.498660 4.109275 4.638802 5.177015 4.159058 6.289423 2.203998 2.751723 3.506993 2.765260 1.103438 4.569444 4.116624 5.814895 5.464337 6.198434 3.735216 5.101322 5.507968 6.144988 6.474648 7.521520 7.789169 8.259017 3.086623 3.771294 3.164827 2.531123 1.791604 0.000000 3.322994 4.630478 4.926216 6.201099 5.226648 6.900918 2.198234 2.803277 2.764560 3.478015 1.104355 3.580557 3.364788 4.640295 4.476092 5.023126 4.424020 5.869002 6.530737 7.391839 7.221879 8.713103 8.568950 9.247182 2.603964 3.824284 3.786510 3.763206 1.782415 1.791263 0.000000 3.936265 3.807864 4.214120 6.152672 5.875821 5.433409 2.842557 2.480372 2.190080 3.967645 3.956290 1.094314 3.435148 2.158820 3.910519 3.429507 4.531860 5.148511 7.023634 8.282997 7.172880 9.476516 8.529511 9.595176 2.245647 2.248913 4.616095 4.727843 4.638739 4.690746 3.811059 0.000000 5.133716 3.714633 7.007216 4.783896 7.319857 5.525149 2.754631 4.254876 2.185842 2.918700 2.925668 3.432022 1.096647 3.907687 2.162459 3.432797 6.486695 4.556370 8.740414 9.536801 9.527248 10.935625 10.926665 11.578774 4.682990 4.677080 2.278846 3.810944 2.310049 3.849996 3.426912 4.355735 0.000000 6.363916 5.470237 6.594742 7.653128 8.347572 6.686142 4.780395 4.883543 3.452684 5.757834 5.726117 2.174819 3.907192 1.096009 3.433045 2.177518 7.000309 6.627437 9.479811 10.752851 9.545010 11.931912 10.863935 11.991746 4.603930 4.618471 6.053252 6.723410 6.071199 6.677354 5.452938 2.471760 5.003687 0.000000 7.171194 5.407228 8.651399 6.606470 9.424046 6.758266 4.735318 5.986623 3.455327 5.098434 5.080395 3.912492 2.173049 3.432875 1.095887 2.180636 8.401906 6.179596 10.816734 11.750331 11.422014 13.124631 12.833545 13.633418 6.174344 6.176602 4.539579 6.120423 4.561969 6.126991 5.202830 5.006402 2.479737 4.343976 0.000000 7.672614 6.129431 8.509833 7.863625 9.867212 7.283220 5.504398 6.244203 3.956880 6.212713 6.179793 3.446970 3.443179 2.181729 2.183767 1.095626 8.629498 7.076235 11.149118 12.290468 11.453513 13.578107 12.831114 13.836238 6.164919 6.176047 6.049351 7.290810 6.067698 7.263339 6.024776 4.331548 4.336321 2.515189 2.518144 0.000000 2.282885 5.007439 3.221685 5.657358 1.022309 6.398199 4.524389 3.764343 6.015173 4.471377 4.557686 6.624598 7.056778 8.038877 8.396829 8.837008 2.038134 5.561150 2.098161 2.566473 3.391696 3.972375 4.540301 4.785526 4.249990 4.201148 5.352390 3.609266 5.384075 3.694717 5.044601 6.184250 6.973712 8.632796 9.220335 9.923481 0.000000 6.110733 3.218220 7.122670 2.611077 7.214774 1.015662 5.665103 5.871999 5.928198 4.479872 6.961949 6.343963 6.278939 7.036360 6.974373 7.334914 6.740545 2.066701 8.176582 8.804628 8.781444 9.911601 9.889864 10.420329 6.884708 5.196362 4.687166 4.708156 7.140553 7.131595 7.840827 6.436040 6.317358 7.593928 7.490616 8.080355 7.040912 0.000000 5.215435 2.402580 5.949514 3.244375 6.558713 1.016987 4.662854 4.671351 4.727249 3.879813 6.138838 4.857696 5.313313 5.539357 5.941044 6.050699 5.795049 2.087140 7.576109 8.451769 8.003721 9.588172 9.197318 9.935060 5.564762 3.832335 4.326751 4.351087 6.479051 6.455253 6.851104 4.838652 5.629091 5.988947 6.639360 6.812983 6.575871 1.767761 0.000000 4.598501 7.103209 4.931810 7.295586 2.638663 8.136450 6.833519 6.071507 8.338053 6.637886 6.733887 8.938733 9.340160 10.352349 10.698774 11.164625 4.020947 7.392278 2.186075 1.097672 3.452471 2.175517 3.913066 3.442736 6.478570 6.423980 7.431306 5.661449 7.471531 5.757057 7.185809 8.444631 9.175163 10.909372 11.489861 12.251200 2.328082 8.597158 8.402768 0.000000 4.164954 6.834012 2.242332 8.188358 2.744510 7.865815 6.400577 4.938645 7.433093 6.859615 6.840915 7.306166 8.800381 8.552892 9.860662 9.758135 2.755688 7.588281 2.177834 3.445426 1.091825 3.927837 2.186008 3.454833 4.850228 4.881145 7.941827 6.428889 7.909718 6.361392 6.869865 6.394691 9.154972 8.692699 10.885609 10.717186 3.753608 8.552659 7.583662 4.351774 0.000000 6.804149 9.348289 6.465732 9.533639 4.596183 10.140135 9.164857 8.216359 10.620825 9.033900 9.109308 11.063498 11.709596 12.461083 13.036408 13.389456 5.902947 9.579602 3.442479 2.169016 3.931583 1.095574 3.436089 2.182062 8.492252 8.450296 9.875169 8.089413 9.901620 8.150435 9.449524 10.432643 11.613250 12.898653 13.875512 14.459100 4.655990 10.515859 10.339188 2.494878 5.023364 0.000000 6.522113 9.150582 4.747781 10.236584 4.656404 9.929171 8.852164 7.423790 9.932956 9.202713 9.193344 9.799413 11.290638 11.020108 12.365574 12.249676 5.127437 9.736126 3.431115 3.911234 2.165183 3.433967 1.095850 2.177551 7.331690 7.351792 10.269684 8.647309 10.241050 8.591340 9.216584 8.863017 11.603576 11.095843 13.387166 13.193313 5.507499 10.483952 9.690831 5.008905 2.505616 4.345458 0.000000 7.568368 10.219016 6.412355 10.820979 5.354881 10.927632 10.011248 8.772935 11.305689 10.116083 10.147541 11.440858 12.559698 12.762764 13.774125 13.875104 6.334812 10.594792 3.933370 3.442585 3.453021 2.182932 2.183549 1.095000 8.850409 8.838607 11.094946 9.336871 11.091606 9.334619 10.312590 10.622604 12.673768 12.995595 14.721958 14.887062 5.860985 11.357211 10.905882 4.347624 4.359394 2.519329 2.514541 0.000000 0.4116647 0.0993146 0.0895052 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= 259 260 261 262 262 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 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= 87300 LenC2= 13757 LenP2D= 42296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.94D-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= 262 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.41260304693 -1106.34262149720 0.069981549733 -1106.75791177392 -0.415290276717 -1106.74740902834 0.010502745579 -1106.85782796254 -0.110418934198 -1106.92069485347 -0.062866890937 -1106.92177790504 -0.001083051569 -1106.92197649068 -0.000198585638 -1106.92201037984 -0.000033889160 -1106.92201625358 -0.000005873737 -1106.92198985248 0.000026401098 -1106.92199615238 -0.000006299897 -1106.92199379199 0.000002360392 -1106.92199653873 -0.000002746745 -1106.92199663329 -0.000000094563 -1106.92199663372 -0.000000000422 -1106.92199663384 -0.000000000121 -1106.92199663382 0.000000000018 -1106.92199663 18 1.103084442175e+03 -6.522420613087e+03 2.343258912254e+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. -3.08202126e-01 5.86320664e-02 -1.23126706e-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 43 44 8 8 8 8 7 7 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 0.002065486 -0.022393548 0.031967824 -0.002892189 0.018589756 -0.028759024 0.001258184 0.027907214 -0.038572762 0.004560196 -0.027241263 0.039024416 -0.002363125 -0.007345490 0.010823616 -0.001854391 0.002647130 -0.016690364 0.010116058 -0.011980586 0.006535103 -0.028897618 0.011690396 -0.014570828 0.068144075 -0.016290759 0.015972877 0.005919744 0.008227974 0.028685888 0.000778128 -0.003341364 0.003017055 -0.012156477 0.019927196 -0.026340210 -0.030535509 -0.003138976 0.008992476 -0.003687911 0.008297694 -0.011006318 -0.011453777 -0.004046505 0.007303818 -0.011539482 0.005145519 -0.006385772 0.013608171 -0.016695954 0.020560556 -0.003862478 -0.004124801 -0.030592585 -0.032325998 0.006323424 -0.003824622 0.008569408 -0.010911712 0.013866383 0.014184841 0.016629041 -0.025203768 0.005375527 -0.004900997 0.005907054 0.004057550 0.001292967 -0.002390892 0.016816994 0.001100814 -0.004120322 -0.001901694 0.006218527 -0.002232233 -0.002649826 0.000217767 -0.005572713 -0.004754997 0.000224827 0.004694659 0.005076984 0.000073984 0.003301122 -0.005858499 -0.001724450 0.001953942 0.006128545 -0.002038225 0.000205383 -0.000742007 0.005291764 -0.001447559 0.008513345 -0.001270243 0.000299986 0.003331585 -0.004209215 0.005244054 -0.000746024 0.003981673 -0.005535445 -0.005961661 -0.001556103 0.002807499 -0.006001246 0.002127523 -0.002382310 -0.004721247 -0.001898003 0.002946688 0.000801273 -0.002324328 0.006449390 -0.000207574 0.004739731 0.000039618 -0.003659386 -0.003498751 0.005312521 -0.011918406 0.000015495 0.001888526 0.003774859 -0.003259717 0.003897709 0.000966586 0.003453683 -0.004921915 0.006643982 0.000066890 -0.001148521 0.068144075 0.013489517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.94736347490 -1106.94736964024 -0.000006165340 -1106.94736960934 0.000000030898 -1106.94736966959 -0.000000060249 -1106.94736967513 -0.000000005538 -1106.94736967747 -0.000000002337 -1106.94736967753 -0.000000000065 -1106.94736967751 0.000000000021 -1106.94736968 8 1.101554940547e+03 -6.471082153686e+03 2.318601560440e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806541 -18.796836 -18.755809 -18.742860 -14.051116 -14.026302 -10.054653 -10.047293 -9.960578 -9.956078 -9.952816 -9.937939 -9.921691 -9.912801 -9.911276 -9.909292 -9.908939 -9.908042 -9.907845 -9.907739 -9.907464 -9.904421 -9.902207 -9.893967 -1.015432 -1.004190 -0.934768 -0.923258 -0.877585 -0.837681 -0.788111 -0.774108 -0.749904 -0.690313 -0.679370 -0.678286 -0.669435 -0.643978 -0.635192 -0.587506 -0.566071 -0.559054 -0.548887 -0.542956 -0.521992 -0.507060 -0.505765 -0.493253 -0.483146 -0.464987 -0.457605 -0.442234 -0.438340 -0.429584 -0.412186 -0.407295 -0.402114 -0.397449 -0.392639 -0.390379 -0.384688 -0.383432 -0.375100 -0.373692 -0.369114 -0.358072 -0.347738 -0.336811 -0.332477 -0.326353 -0.323466 -0.320148 -0.313797 -0.309671 -0.306794 -0.294562 -0.284463 -0.277943 -0.257410 -0.246182 -0.235509 -0.234236 -0.228888 -0.228587 -0.225893 -0.222226 -0.198567 -0.046861 -0.041706 -0.040232 -0.039106 -0.003802 0.003063 0.037718 0.044317 0.059479 0.075378 0.078190 0.088310 0.096146 0.100716 0.102838 0.103294 0.113376 0.118624 0.123073 0.130651 0.133836 0.135800 0.136994 0.143156 0.148455 0.151814 0.154424 0.165303 0.172678 0.174344 0.180198 0.188615 0.191400 0.200035 0.201326 0.206279 0.218665 0.221182 0.224243 0.228153 0.238995 0.247051 0.255155 0.257756 0.259136 0.263446 0.269956 0.274295 0.276847 0.277622 0.284837 0.289091 0.292769 0.297944 0.307499 0.313751 0.321638 0.329727 0.333305 0.336136 0.344075 0.349033 0.356193 0.358844 0.364254 0.368772 0.370776 0.375256 0.381462 0.387100 0.392185 0.393881 0.395357 0.399402 0.402838 0.412851 0.416936 0.422400 0.424859 0.431540 0.435309 0.440031 0.441459 0.449192 0.458765 0.463996 0.468297 0.476433 0.482293 0.486811 0.496752 0.500832 0.508324 0.514024 0.545028 0.559262 0.560466 0.574821 0.589263 0.595817 0.608528 0.610647 0.616783 0.622295 0.624662 0.629292 0.647721 0.655015 0.663892 0.684372 0.701268 0.705238 0.720136 0.729466 0.734518 0.741153 0.790090 0.800046 0.809914 0.822064 0.831768 0.843365 0.873480 0.876507 0.881582 0.902370 0.909799 0.914365 0.921278 0.929711 0.936332 0.953503 0.956750 0.961222 0.978219 0.979969 1.000091 1.008725 1.018117 1.029284 1.049060 1.056329 1.087244 1.102504 1.128534 1.142449 1.144934 1.151207 1.166521 1.182223 1.189686 1.193896 1.232887 1.252452 1.264362 1.281180 1.296294 1.321169 1.345946 1.369397 1.396918 1.452159 1.476156 1.494807 1.521854 1.648663 1.678738 1.754844 1.769804 22.289447 22.339205 22.361361 22.389158 22.516744 22.541360 22.553999 22.555170 22.574065 22.589278 22.622071 22.629852 22.661428 22.671017 22.687126 22.738378 22.767727 22.783799 31.440681 31.491488 41.516050 41.522457 41.530996 41.540787 29.115996 29.116131 29.117366 29.117856 22.044464 22.046163 15.958704 15.960304 15.957302 15.957599 15.958039 15.957757 15.955066 15.954870 15.956233 15.955482 15.955293 15.956101 15.955896 15.954456 15.954450 15.956208 15.954607 15.956005 2.407031 2.425002 2.758285 2.773253 2.041315 2.071830 1.480029 1.548154 1.520983 1.679958 1.600838 1.595954 1.652360 1.715315 1.522970 1.640717 1.470072 1.574374 1.629743 1.590676 1.637629 1.512809 1.509494 1.443627 1.254959 1.500074 1.378569 1.338757 1.380862 1.340316 1.471787 1.451193 1.692139 1.330496 1.593443 1.421095 1.854215 1.588722 1.312247 1.336162 1.535432 1.337456 1.378924 1.221958 1.468376 1.150860 1.776052 1.698858 1.382197 1.508240 1.381860 1.495050 1.706409 1.469846 2.258834 2.253946 2.058411 2.352525 1.142562 1.195881 2.243188 1.382086 1.558713 1.779664 1.429958 1.374898 1.420506 2.412997 2.146098 1.871156 2.128440 1.497519 1.318728 1.589094 1.603658 1.298089 1.428794 1.722261 1.515285 1.265702 1.725769 1.426955 1.169507 1.249026 1.233557 1.239526 1.419693 1.800867 1.766033 1.380775 1.539224 1.458070 1.577316 1.519339 1.586608 1.670178 1.572662 1.540479 1.115893 1.375868 1.191558 1.280465 1.521908 1.227012 1.237401 1.791294 1.716152 1.432511 1.475996 1.344192 1.627366 1.688300 1.508082 1.459590 1.407493 1.770224 1.597142 1.641556 1.589110 1.532404 1.344967 1.733693 1.561203 1.556960 1.555581 1.805036 1.776979 1.753721 1.668573 1.603826 1.590629 1.866641 1.836979 1.597653 1.624260 1.908641 1.837539 1.735107 1.868531 2.055235 1.926139 1.882635 2.213463 1.976685 2.213949 2.177095 2.271755 1.774353 2.030708 2.395990 1.554926 1.890851 1.912380 2.131565 1.927379 3.065269 3.182822 1.988639 2.104604 2.049806 2.325234 2.136577 2.325450 2.383821 2.463129 2.040817 2.646268 2.448245 2.774975 2.056869 1.997438 2.420096 2.158195 2.833235 2.767465 2.590804 2.691031 2.630210 2.489951 2.768576 2.782827 2.522923 2.756387 2.845761 2.845901 2.622853 2.838243 2.817618 2.909631 2.881708 2.954896 2.866022 3.115781 2.899497 2.934546 3.038619 2.945880 2.861161 2.768315 2.968715 2.939793 2.977052 2.905015 2.898264 2.894051 2.748500 2.788226 2.622758 2.665354 2.598465 2.705395 2.658448 2.852364 2.578765 2.815256 2.917256 2.893003 2.791688 2.696365 3.112655 2.796388 3.241695 3.129838 3.294521 3.135130 3.292663 3.549010 3.237166 5.063001 4.980947 5.238583 5.223659 57.408483 57.405078 57.396262 57.394679 57.403673 57.408197 57.406358 57.406146 57.401764 57.398055 57.394662 57.391917 57.399748 57.396105 57.397022 57.398104 57.381215 57.381764 80.074514 80.072533 105.849677 105.846616 105.846274 105.842089 1.101554940547D+03 PT5290.100S 2017-08-21T17:43:57.000+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 43 44 O O O O N N 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 -0.299046 -0.270016 -0.248047 -0.266041 -0.468201 -0.621554 0.103710 -0.351560 0.538087 -0.317363 -0.753055 -0.427120 -0.410194 -0.271321 -0.277572 -0.246899 0.228581 0.276276 0.504506 -0.461773 -0.354172 -0.204977 -0.241786 -0.256020 0.233803 0.253613 0.229724 0.249601 0.222825 0.238449 0.231243 0.261407 0.244876 0.232233 0.231665 0.233983 0.323112 0.338807 0.329973 0.233314 0.308822 0.232717 0.232821 0.232570 0.00000 -14.02630 -10.05465 -10.04729 -9.96058 -9.95608 -9.95282 -9.93794 -9.92169 -9.91280 -9.91128 -9.90929 -9.90894 -9.90804 -9.90784 -9.90774 -9.90746 -9.90442 -9.90221 -9.89397 -1.01543 -1.00419 -0.93477 -0.92326 -0.87759 -0.83768 -0.78811 -0.77411 -0.74990 -0.69031 -0.67937 -0.67829 -0.66943 -0.64398 -0.63519 -0.58751 -0.56607 -0.55905 -0.54889 -0.54296 -0.52199 -0.50706 -0.50576 -0.49325 -0.48315 -0.46499 -0.45760 -0.44223 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0.80521 0.86867 0.12041 0.16436 0.09129 1.17442 0.81415 0.75483 0.53817 0.93154 0.80797 0.86472 0.11031 0.17407 0.07389 1.17449 0.81429 0.79872 0.14216 0.82441 0.81696 0.83180 0.11225 0.12855 0.10376 1.17456 0.81438 0.80321 0.12893 0.77768 0.80911 0.86881 0.15284 0.12448 0.04646 1.17440 0.81412 0.76713 0.29950 0.80558 0.86363 0.89854 -0.10301 0.05116 -0.05739 1.17434 0.81413 0.74715 0.54723 0.91678 0.83827 0.87299 0.11413 0.21931 0.20280 1.17434 0.81411 0.75110 0.54953 0.93624 0.82915 0.86254 0.06426 0.20827 0.16649 1.17442 0.81416 0.75715 0.51325 0.91677 0.82009 0.86531 0.03071 0.18410 0.11975 1.17443 0.81412 0.75627 0.53157 0.91388 0.81671 0.86991 -0.02144 0.18919 0.16720 1.17440 0.81419 0.75360 0.52757 0.93510 0.81794 0.85551 0.14796 0.14966 0.08120 0.51333 0.24982 0.51170 0.23019 0.51449 0.25740 0.51123 0.24189 0.51194 0.27243 0.50883 0.25446 0.50938 0.26144 0.51989 0.23484 0.51800 0.25907 0.51625 0.25783 0.51634 0.25783 0.51586 0.25405 0.49037 0.18170 0.48826 0.17155 0.48714 0.17548 0.51547 0.26115 0.50715 0.19344 0.51596 0.25701 0.51571 0.25779 0.51562 0.25519 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 O O O O N N 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 -0.336275 -0.308036 -0.266080 -0.283011 -0.462986 -0.617338 0.105126 -0.339987 0.504905 -0.285567 -0.726221 -0.418492 -0.396571 -0.248818 -0.259752 -0.244082 0.252616 0.299546 0.486329 -0.447122 -0.356018 -0.195712 -0.211831 -0.257130 0.236858 0.258106 0.228117 0.246879 0.215631 0.236703 0.229177 0.245265 0.222928 0.225915 0.225829 0.230094 0.327930 0.340186 0.337378 0.223383 0.299405 0.227034 0.226496 0.229195 0.00000 -3.12945698e-01 -8.24593175e-03 -1.17891438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7954 -0.0210 -0.2997 0.8503 -122.9883 -148.7543 -128.5156 -6.9134 8.8322 6.5704 10.4311 -15.3349 4.9038 -6.9134 8.8322 6.5704 38.5493 11.3352 -21.3625 -0.1500 -1.1085 -3.6518 -17.9318 -26.3776 -66.0162 -32.7812 -11305.6648 -2416.0332 -988.0220 -129.1473 -37.2863 55.2349 247.4505 75.7616 45.0490 -2589.0938 -2181.7336 -449.3580 -192.6995 181.1864 54.7217 0 -1106.9473697 5.9E-9 6.937E-6 7.7552647,-11.4011072,3.6458425,-5.139956,6.5665073,4.884917 C01 [X(C18H20N2O4)] -0.3129457 -0.0082459 -0.1178914 @ 0.000022700 -0.000006054 -0.000018934 0.000008595 0.000001918 -0.000004175 0.000001497 0.000002556 -0.000008686 0.000001858 -0.000001826 0.000006380 -0.000001370 -0.000007605 -0.000003101 0.000002492 -0.000003282 0.000009649 0.000001028 0.000002368 0.000007803 -0.000008125 0.000023114 -0.000007750 0.000007578 -0.000003504 0.000006376 -0.000014843 -0.000001663 0.000015978 -0.000007666 -0.000001706 -0.000002960 -0.000016664 0.000007039 -0.000014799 -0.000004926 0.000001568 -0.000005076 0.000009936 -0.000009326 0.000000818 0.000000732 -0.000003023 -0.000002671 -0.000002028 -0.000001778 -0.000004644 -0.000014784 0.000005186 0.000024657 -0.000008503 -0.000007815 -0.000002052 -0.000012287 0.000010827 0.000003022 0.000007567 0.000001263 0.000006894 0.000012859 -0.000000372 -0.000009810 -0.000001648 0.000003145 0.000001132 0.000000774 -0.000006426 0.000010792 -0.000003760 0.000004569 -0.000000493 0.000008574 -0.000005663 -0.000007544 0.000005708 -0.000006601 0.000005607 0.000004089 -0.000003468 -0.000003601 -0.000001997 0.000004798 -0.000002925 0.000000325 0.000005127 -0.000002389 -0.000005990 0.000005877 -0.000003902 -0.000001244 -0.000001805 -0.000004987 0.000001644 -0.000003724 -0.000002966 0.000000677 -0.000000696 0.000000132 0.000001670 -0.000006768 -0.000002150 0.000005018 0.000000232 -0.000004543 0.000002718 -0.000003888 -0.000005331 0.000000082 0.000002072 -0.000001594 0.000003034 -0.000000515 0.000010104 0.000001447 -0.000002382 0.000004472 0.000000797 0.000006671 0.000001339 0.000000028 -0.000003311 0.000004570 -0.000002495 0.000005089 0.000003571 -0.000001264 -0.000002039 0.000001168 -0.000003831 0.000001823 0.000002621 308.20359999999977 AuxInfo=1/0/N:11,16,24,14,15,22,23,12,13,20,21,10,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s7;s7;s9;s9;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s19;s20;s21;s22s23;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000117244 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:11,16,24,14,15,22,23,12,13,20,21,10,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s7;s7;s9;s9;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s19;s20;s21;s22s23;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10758.inp" -scrdir="/scratch/" chk=000117244-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 000117244 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 16 16 16 14 14 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 15.9949146 15.9949146 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 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 2 2 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 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| 0.000026 0.000007 0.194039 0.026049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.9782814361 280 656 280 87 87 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 0 308.20359999999977 AuxInfo=1/0/N:11,16,24,14,15,22,23,12,13,20,21,10,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s7;s7;s9;s9;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s19;s20;s21;s22s23;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.400863 0.000000 2.356088 4.918672 0.000000 4.876504 2.357889 6.629981 0.000000 2.257045 5.192521 2.375463 6.146517 0.000000 5.247788 2.272088 6.286660 2.350865 6.530240 0.000000 2.443854 2.447142 4.270941 4.280946 4.690367 4.710423 0.000000 1.484048 2.880241 2.754401 4.904351 3.623145 4.898984 1.544974 0.000000 3.824295 2.945193 5.203896 4.944408 6.074245 4.958553 1.548242 2.539701 0.000000 2.866253 1.481241 4.909985 2.760331 4.840635 3.630240 1.548638 2.523094 2.544463 0.000000 2.888809 3.805136 4.887983 5.162379 4.888694 6.065407 1.558024 2.531897 2.540696 2.505392 0.000000 4.343940 3.649342 5.080457 5.885423 6.468687 5.354880 2.607299 2.869382 1.418543 3.678618 3.661144 0.000000 5.000902 3.600130 6.586694 5.131274 7.251950 5.409276 2.562425 3.867391 1.420817 3.089819 3.082407 2.431161 0.000000 5.758158 4.703878 6.362738 6.818256 7.869382 6.110010 3.904535 4.282112 2.466392 4.846951 4.818675 1.414308 2.811227 0.000000 6.267768 4.663102 7.620475 6.174222 8.523918 6.154739 3.873612 5.006194 2.468511 4.413498 4.393688 2.816652 1.410397 2.436503 0.000000 6.594248 5.141056 7.532000 6.952879 8.802600 6.482575 4.408843 5.181302 2.861253 5.154223 5.125370 2.452473 2.448732 1.411406 1.414266 0.000000 1.410477 4.424503 1.255736 5.860335 1.384234 5.932899 3.747222 2.438923 4.971960 4.179168 4.191426 5.196093 6.253841 6.576574 7.440397 7.586828 0.000000 4.417737 1.407883 5.907085 1.256309 5.854634 1.377913 3.749264 4.188855 4.242099 2.436586 4.938153 4.963239 4.632773 5.880790 5.600922 6.168507 5.330639 0.000000 3.647487 6.471240 3.036460 7.307903 1.422977 7.573696 6.090695 4.931452 7.433351 6.230310 6.270239 7.716806 8.647773 9.093877 9.895353 10.102017 2.521227 7.029094 0.000000 4.641340 7.311769 4.431740 7.761527 2.428096 8.307700 7.024565 6.047391 8.462756 6.976819 7.045228 8.896329 9.579469 10.296048 10.890282 11.221696 3.754211 7.691546 1.420782 0.000000 4.406560 7.167051 2.960102 8.250646 2.497398 8.160586 6.792087 5.435865 7.973845 7.098629 7.104952 8.011868 9.287746 9.317716 10.435202 10.456216 3.044918 7.800132 1.419990 2.458027 0.000000 5.979490 8.621478 5.432911 9.029179 3.728560 9.471356 8.391558 7.340620 9.801433 8.360271 8.420343 10.156317 10.951907 11.540365 12.245081 12.521308 4.964675 8.951835 2.453456 1.409357 2.836037 0.000000 5.797379 8.498492 4.321923 9.448390 3.767594 9.342186 8.197830 6.847219 9.384699 8.459868 8.468425 9.396243 10.698917 10.682785 11.844869 11.845054 4.452004 9.043154 2.442357 2.815395 1.411636 2.439063 0.000000 6.475470 9.160186 5.398161 9.810656 4.259980 9.951554 8.918843 7.694608 10.223355 9.030115 9.063240 10.389297 11.469409 11.724923 12.691294 12.815634 5.255870 9.573207 2.838373 2.449608 2.462294 1.414520 1.413723 0.000000 2.112398 3.905522 2.677234 5.990805 3.956830 5.895442 2.204485 1.104795 2.817129 3.500478 2.785988 2.808309 4.166935 4.135677 5.157213 5.152434 2.689268 5.252995 5.144481 6.345114 5.464775 7.569090 6.851412 7.796971 0.000000 2.108177 2.537664 2.718397 4.718871 3.931310 4.218413 2.203724 1.103112 2.813998 2.788857 3.508988 2.813852 4.165130 4.146655 5.160424 5.161331 2.692421 3.789965 5.125509 6.307062 5.472647 7.536921 6.857072 7.783804 1.801564 0.000000 3.883626 2.116280 5.991608 2.705914 5.825053 3.948090 2.207927 3.500133 2.786756 1.104189 2.782104 4.086327 2.782569 5.048051 4.060879 5.047235 5.236368 2.692741 7.218181 7.870563 8.148854 9.265298 9.499861 10.011072 4.373291 3.803566 0.000000 2.504710 2.115937 4.709232 2.718404 4.135892 3.966570 2.197225 2.774550 3.509853 1.103447 2.732753 4.599112 4.104502 5.850383 5.466642 6.221854 3.762629 2.706109 5.497862 6.093053 6.510716 7.482886 7.822244 8.258942 3.781583 3.143082 1.793955 0.000000 3.876491 4.126551 5.965060 5.155066 5.833090 6.304184 2.213225 3.505262 2.814843 2.745676 1.103980 4.109124 2.811268 5.068204 4.084646 5.067809 5.226003 5.102405 7.221038 7.891744 8.130923 9.281042 9.482500 10.008983 3.818629 4.377040 2.563408 3.062453 0.000000 2.498660 4.109275 4.638802 5.177016 4.159058 6.289423 2.203998 2.751722 3.506993 2.765260 1.103438 4.569444 4.116624 5.814895 5.464338 6.198434 3.735215 5.101322 5.507968 6.144988 6.474649 7.521520 7.789169 8.259017 3.086623 3.771294 3.164827 2.531124 1.791604 0.000000 3.322994 4.630478 4.926217 6.201099 5.226649 6.900918 2.198234 2.803277 2.764560 3.478015 1.104354 3.580556 3.364787 4.640294 4.476092 5.023126 4.424020 5.869002 6.530737 7.391838 7.221879 8.713104 8.568950 9.247182 2.603964 3.824284 3.786511 3.763207 1.782415 1.791263 0.000000 3.936265 3.807864 4.214120 6.152672 5.875822 5.433410 2.842557 2.480372 2.190079 3.967645 3.956290 1.094313 3.435148 2.158819 3.910518 3.429507 4.531860 5.148511 7.023635 8.282997 7.172880 9.476517 8.529511 9.595177 2.245648 2.248914 4.616096 4.727843 4.638739 4.690747 3.811059 0.000000 5.133716 3.714633 7.007216 4.783896 7.319857 5.525149 2.754631 4.254876 2.185842 2.918701 2.925668 3.432022 1.096647 3.907686 2.162460 3.432797 6.486694 4.556370 8.740414 9.536800 9.527248 10.935626 10.926665 11.578775 4.682990 4.677080 2.278846 3.810944 2.310049 3.849996 3.426912 4.355735 0.000000 6.363915 5.470237 6.594742 7.653127 8.347572 6.686142 4.780394 4.883543 3.452683 5.757833 5.726116 2.174819 3.907191 1.096009 3.433044 2.177518 7.000308 6.627436 9.479810 10.752850 9.545009 11.931912 10.863934 11.991746 4.603929 4.618471 6.053251 6.723409 6.071198 6.677354 5.452937 2.471759 5.003686 0.000000 7.171194 5.407229 8.651399 6.606470 9.424047 6.758266 4.735317 5.986623 3.455326 5.098434 5.080395 3.912492 2.173049 3.432875 1.095887 2.180636 8.401905 6.179597 10.816734 11.750330 11.422014 13.124631 12.833545 13.633418 6.174344 6.176602 4.539579 6.120423 4.561969 6.126991 5.202829 5.006402 2.479737 4.343976 0.000000 7.672614 6.129432 8.509834 7.863625 9.867212 7.283221 5.504399 6.244203 3.956880 6.212714 6.179793 3.446970 3.443180 2.181729 2.183767 1.095627 8.629498 7.076235 11.149119 12.290468 11.453513 13.578108 12.831114 13.836239 6.164919 6.176048 6.049352 7.290810 6.067698 7.263340 6.024776 4.331548 4.336322 2.515189 2.518144 0.000000 2.282885 5.007438 3.221686 5.657358 1.022309 6.398198 4.524389 3.764342 6.015173 4.471377 4.557685 6.624598 7.056778 8.038877 8.396829 8.837008 2.038134 5.561149 2.098161 2.566473 3.391696 3.972376 4.540301 4.785526 4.249990 4.201148 5.352391 3.609265 5.384075 3.694718 5.044602 6.184250 6.973712 8.632796 9.220335 9.923482 0.000000 6.110732 3.218220 7.122669 2.611077 7.214774 1.015661 5.665103 5.871999 5.928198 4.479873 6.961949 6.343963 6.278939 7.036360 6.974374 7.334914 6.740544 2.066700 8.176582 8.804627 8.781443 9.911601 9.889863 10.420329 6.884708 5.196362 4.687166 4.708155 7.140552 7.131595 7.840826 6.436040 6.317358 7.593928 7.490616 8.080356 7.040911 0.000000 5.215434 2.402580 5.949513 3.244374 6.558713 1.016987 4.662854 4.671351 4.727249 3.879813 6.138838 4.857696 5.313314 5.539357 5.941045 6.050699 5.795049 2.087139 7.576109 8.451768 8.003720 9.588173 9.197318 9.935060 5.564762 3.832335 4.326751 4.351087 6.479051 6.455254 6.851104 4.838653 5.629091 5.988947 6.639360 6.812984 6.575870 1.767760 0.000000 4.598501 7.103208 4.931809 7.295586 2.638663 8.136449 6.833519 6.071507 8.338053 6.637885 6.733887 8.938733 9.340159 10.352349 10.698774 11.164624 4.020947 7.392277 2.186075 1.097672 3.452471 2.175517 3.913066 3.442736 6.478570 6.423979 7.431306 5.661449 7.471531 5.757058 7.185809 8.444631 9.175163 10.909371 11.489861 12.251201 2.328081 8.597157 8.402767 0.000000 4.164955 6.834012 2.242331 8.188359 2.744510 7.865815 6.400577 4.938645 7.433093 6.859614 6.840915 7.306165 8.800381 8.552892 9.860661 9.758134 2.755688 7.588281 2.177834 3.445426 1.091825 3.927838 2.186009 3.454834 4.850228 4.881144 7.941827 6.428889 7.909718 6.361392 6.869865 6.394692 9.154972 8.692698 10.885609 10.717186 3.753608 8.552658 7.583662 4.351774 0.000000 6.804150 9.348288 6.465732 9.533639 4.596182 10.140135 9.164857 8.216359 10.620825 9.033900 9.109307 11.063498 11.709596 12.461082 13.036408 13.389456 5.902947 9.579602 3.442479 2.169016 3.931583 1.095573 3.436088 2.182062 8.492252 8.450295 9.875169 8.089413 9.901620 8.150435 9.449525 10.432643 11.613250 12.898652 13.875512 14.459101 4.655990 10.515858 10.339187 2.494878 5.023364 0.000000 6.522113 9.150582 4.747782 10.236584 4.656404 9.929172 8.852165 7.423790 9.932956 9.202712 9.193344 9.799413 11.290638 11.020107 12.365575 12.249676 5.127437 9.736126 3.431115 3.911234 2.165183 3.433968 1.095851 2.177551 7.331691 7.351792 10.269685 8.647310 10.241050 8.591340 9.216585 8.863017 11.603576 11.095843 13.387166 13.193314 5.507499 10.483952 9.690831 5.008905 2.505616 4.345458 0.000000 7.568368 10.219016 6.412356 10.820980 5.354880 10.927632 10.011248 8.772935 11.305689 10.116083 10.147541 11.440858 12.559697 12.762764 13.774125 13.875104 6.334812 10.594791 3.933370 3.442585 3.453021 2.182932 2.183549 1.095000 8.850410 8.838607 11.094946 9.336871 11.091606 9.334619 10.312590 10.622605 12.673768 12.995594 14.721958 14.887063 5.860985 11.357210 10.905881 4.347623 4.359395 2.519328 2.514541 0.000000 C18H20N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:11,16,24,14,15,22,23,12,13,20,21,10,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:44OOO1O1NNCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s7;s7;s9;s9;s12;s13;s14s15;s1s3s5;s2s4s6;s5;s19;s19;s20;s21;s22s23;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s5;s6;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4116647 0.0993146 0.0895052 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= 87300 LenC2= 13757 LenP2D= 42296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.94D-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= 260 261 262 262 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.45747110778 -1106.30199685408 0.155474253695 -1106.76220461965 -0.460207765565 -1106.79634940717 -0.034144787521 -1106.90794156539 -0.111592158219 -1106.94482186109 -0.036880295707 -1106.94718593486 -0.002364073767 -1106.94731260745 -0.000126672595 -1106.94736309485 -0.000050487396 -1106.94736357381 -0.000000478964 -1106.94736253155 0.000001042266 -1106.94736492893 -0.000002397384 -1106.94737008971 -0.000005160776 -1106.94737035185 -0.000000262145 -1106.94737035992 -0.000000008067 -1106.94737036012 -0.000000000200 -1106.94737036021 -0.000000000085 -1106.94737036019 0.000000000017 -1106.94737036 18 1.101554938237e+03 -6.471082161699e+03 2.318601571666e+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= 680000000 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= 1.68D-14 1.00D-09 XBig12= 4.88D+02 1.31D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.13D+02 2.00D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 5.04D-01 7.51D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.43D-04 1.18D-03. 93 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 4.01D-08 2.17D-05. 10 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 4.79D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.33D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.116 -19.606 169.823 -1.537 37.086 188.258 479.950 -30.167 296.048 2.084 129.598 385.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5813.500S 2017-08-21T18:08:26.000+02:00 -18.80654 -18.79684 -18.75581 -18.74286 -14.05112 -14.02630 -10.05465 -10.04729 -9.96058 -9.95608 -9.95282 -9.93794 -9.92169 -9.91280 -9.91128 -9.90929 -9.90894 -9.90804 -9.90784 -9.90774 -9.90746 -9.90442 -9.90221 -9.89397 -1.01543 -1.00419 -0.93477 -0.92326 -0.87759 -0.83768 -0.78811 -0.77411 -0.74990 -0.69031 -0.67937 -0.67829 -0.66943 -0.64398 -0.63519 -0.58751 -0.56607 -0.55905 -0.54889 -0.54296 -0.52199 -0.50706 -0.50576 -0.49325 -0.48315 -0.46499 -0.45761 -0.44223 -0.43834 -0.42958 -0.41219 -0.40730 -0.40211 -0.39745 -0.39264 -0.39038 -0.38469 -0.38343 -0.37510 -0.37369 -0.36911 -0.35807 -0.34774 -0.33681 -0.33248 -0.32635 -0.32347 -0.32015 -0.31380 -0.30967 -0.30679 -0.29456 -0.28446 -0.27794 -0.25741 -0.24618 -0.23551 -0.23424 -0.22889 -0.22859 -0.22589 -0.22223 -0.19857 -0.04686 -0.04171 -0.04023 -0.03911 -0.00380 0.00306 0.03772 0.04432 0.05948 0.07538 0.07819 0.08831 0.09615 0.10072 0.10284 0.10329 0.11338 0.11862 0.12307 0.13065 0.13384 0.13580 0.13699 0.14316 0.14846 0.15181 0.15442 0.16530 0.17268 0.17434 0.18020 0.18861 0.19140 0.20004 0.20133 0.20628 0.21866 0.22118 0.22424 0.22815 0.23900 0.24705 0.25516 0.25776 0.25914 0.26345 0.26996 0.27429 0.27685 0.27762 0.28484 0.28909 0.29277 0.29794 0.30750 0.31375 0.32164 0.32973 0.33330 0.33614 0.34407 0.34903 0.35619 0.35884 0.36425 0.36877 0.37078 0.37526 0.38146 0.38710 0.39219 0.39388 0.39536 0.39940 0.40284 0.41285 0.41694 0.42240 0.42486 0.43154 0.43531 0.44003 0.44146 0.44919 0.45877 0.46400 0.46830 0.47643 0.48229 0.48681 0.49675 0.50083 0.50832 0.51402 0.54503 0.55926 0.56047 0.57482 0.58926 0.59582 0.60853 0.61065 0.61678 0.62229 0.62466 0.62929 0.64772 0.65501 0.66389 0.68437 0.70127 0.70524 0.72014 0.72947 0.73452 0.74115 0.79009 0.80005 0.80991 0.82206 0.83177 0.84337 0.87348 0.87651 0.88158 0.90237 0.90980 0.91436 0.92128 0.92971 0.93633 0.95350 0.95675 0.96122 0.97822 0.97997 1.00009 1.00872 1.01812 1.02928 1.04906 1.05633 1.08724 1.10250 1.12853 1.14245 1.14493 1.15121 1.16652 1.18222 1.18969 1.19390 1.23289 1.25245 1.26436 1.28118 1.29629 1.32117 1.34595 1.36940 1.39692 1.45216 1.47616 1.49481 1.52185 1.64866 1.67874 1.75484 1.76980 22.28945 22.33920 22.36136 22.38916 22.51674 22.54136 22.55400 22.55517 22.57406 22.58928 22.62207 22.62985 22.66143 22.67102 22.68713 22.73838 22.76773 22.78380 31.44068 31.49149 41.51605 41.52246 41.53100 41.54079 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 O O O O N N 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 -0.336278 -0.308036 -0.266079 -0.283012 -0.462984 -0.617338 0.105124 -0.339983 0.504909 -0.285569 -0.726218 -0.418501 -0.396572 -0.248817 -0.259751 -0.244084 0.252612 0.299547 0.486326 -0.447121 -0.356017 -0.195713 -0.211827 -0.257131 0.236857 0.258106 0.228118 0.246880 0.215632 0.236702 0.229177 0.245267 0.222929 0.225915 0.225829 0.230094 0.327931 0.340186 0.337378 0.223382 0.299406 0.227035 0.226494 0.229195 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 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.336278 -0.308036 -0.266079 -0.283012 -0.135054 0.060227 0.105124 0.154981 0.504909 0.189429 -0.044707 -0.173234 -0.173643 -0.022902 -0.033923 -0.013989 0.252612 0.299547 0.486326 -0.223739 -0.056611 0.031322 0.014667 -0.027936 0.00000 3.12671433e-01 7.82358149e-03 -1.18668439e-01 3.09115515e+02 -1.96060659e+01 1.69823176e+02 -1.53665246e+00 3.70863954e+01 1.88258238e+02 -5.0795 -0.0009 -0.0005 0.0004 2.6382 4.9013 10.0569 15.6971 25.3874 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 -4.3741 15.3381 25.3116 37.9179 40.0443 42.2978 61.4049 75.4695 105.3830 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