Gaussian 09 GINC-KIMIK2107 CBGUSER 000151094 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.22409999999985 0 1 AuxInfo=1/0/N:22,21,20,19,12,14,18,15,6,4,11,17,16,8,10,13,5,7,2,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3CC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s5;s8s9;s8;s9;s10s12;s7;s13;s1s10;s15s16;s13;s16;s19;s20s21;s4;s4;s6;s6;s11;s12;s14;s15;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26911.inp" -scrdir="/scratch/" chk=000151094.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151094 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 16 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 17 38 3 4 7 5 8 6 23 24 6 10 25 26 9 15 11 12 11 13 14 17 27 14 28 16 19 29 18 30 18 20 31 32 33 21 34 22 35 22 36 37 1.423 0.9725 1.3692 1.508 1.3998 1.3712 1.3886 1.5508 1.0951 1.0951 1.4974 1.3845 1.0948 1.0949 1.4309 1.3993 1.4091 1.4082 1.4311 1.4401 1.403 1.4896 1.0877 1.4075 1.0871 1.42 1.4182 1.0877 1.3904 1.088 1.3962 1.4054 1.0944 1.0953 1.0885 1.3978 1.087 1.3911 1.0887 1.3857 1.0862 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 4 2 2 5 2 2 2 6 6 23 3 3 6 4 4 4 5 5 25 2 2 9 3 3 11 7 7 11 5 5 14 8 8 9 8 8 14 9 9 16 10 10 12 7 7 18 13 13 18 1 1 1 10 10 31 15 15 16 13 13 21 16 16 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 4 7 7 5 8 8 6 23 24 23 24 24 6 10 10 5 25 26 25 26 26 9 15 15 11 12 12 11 13 13 14 17 17 9 27 27 14 28 28 16 19 19 12 29 29 18 30 30 18 20 20 10 31 32 31 32 32 16 33 33 21 34 34 22 35 35 22 36 36 21 37 37 106.9942 110.3026 119.8188 129.8786 111.0864 124.4699 124.4437 104.0473 111.0626 111.0577 110.5466 110.5581 109.4813 111.3286 119.4049 129.2665 103.235 110.5113 110.7309 111.3924 111.3204 109.533 119.5437 120.6034 119.8528 116.0815 116.3552 127.5633 117.6851 118.8488 123.466 118.6698 121.2394 120.0908 122.401 117.05 120.5491 120.1169 120.4614 119.4217 119.3807 124.162 116.4573 121.0095 120.2478 118.7427 120.9162 121.0239 118.0599 120.0657 120.6779 119.2563 107.3183 109.3105 108.9732 112.1313 111.2592 107.8026 120.9357 118.374 120.6903 122.2975 121.1919 116.5106 121.0689 120.5424 118.3887 119.9814 119.913 120.1056 119.517 120.1927 120.2904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 38 38 38 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 2 23 23 23 24 24 24 3 3 3 10 10 10 3 3 6 6 2 2 15 15 2 2 9 9 3 3 12 12 3 3 11 11 7 7 13 13 7 7 11 11 5 5 17 17 5 5 5 14 14 14 8 8 28 28 9 9 19 19 9 9 16 16 7 7 30 30 13 13 20 20 13 13 18 18 13 13 34 34 16 16 35 35 19 19 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 9 9 9 9 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 31 32 5 8 5 8 6 23 24 6 23 24 9 15 9 15 6 10 6 10 11 12 11 12 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 14 17 14 17 11 13 11 13 18 30 18 30 9 27 9 27 14 28 14 28 8 27 8 27 16 19 16 19 12 29 12 29 1 31 32 1 31 32 10 29 10 29 18 20 18 20 21 34 21 34 16 33 16 33 15 33 15 33 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 -179.7356 58.4342 -59.1496 -0.0218 179.9767 -179.9739 0.0245 0.0649 119.0151 -118.8964 -179.9892 -61.039 61.0495 -0.0222 179.9592 -179.9637 0.0177 -0.0342 179.9993 179.9673 0.0009 -0.0071 179.9955 179.9912 -0.0063 -0.0784 -119.2913 119.1556 -119.3804 121.4067 -0.1464 119.2235 0.0107 -121.5425 0.072 118.6739 -118.7537 -179.9658 -61.3639 61.2085 0.0103 179.9597 -179.9493 0.0001 0.004 179.9982 -179.9775 0.0166 -179.9784 0.0132 0.003 179.9945 -0.0122 -179.9899 179.9849 0.0072 0.0004 -179.9682 -179.9967 0.0347 0.0135 179.9904 -179.9804 -0.0035 -0.0305 179.9815 179.9634 -0.0247 -0.016 179.8826 -179.966 -0.0674 -89.955 30.0949 150.9179 89.9937 -149.9564 -29.1335 0.0107 -179.8895 179.9796 0.0795 0.0251 -179.9733 -179.9859 0.0157 179.9854 -0.0084 -0.003 -179.9968 -0.0088 179.9909 179.9994 -0.0009 -0.0055 179.9948 179.9929 -0.0068 -0.0059 179.997 179.9957 -0.0014 -0.02 179.9983 179.9741 -0.0076 -0.0174 -179.9965 179.9797 0.0007 0.03 -179.9909 -179.9883 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11759 LenP2D= 38239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.09D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00309 0.00335 0.01346 0.01487 0.01668 0.01718 0.01737 0.01804 0.01826 0.01877 0.01891 0.01910 0.01941 0.01982 0.01988 0.01993 0.02025 0.02041 0.02063 0.02109 0.02135 0.02152 0.02173 0.02191 0.02192 0.02204 0.02245 0.02327 0.03737 0.03891 0.05591 0.05645 0.05864 0.07138 0.08213 0.08267 0.08328 0.10527 0.10827 0.13351 0.14280 0.14950 0.15957 0.15999 0.16000 0.16001 0.16005 0.16027 0.16136 0.16342 0.20646 0.21997 0.22379 0.22516 0.22789 0.22906 0.23306 0.24255 0.24488 0.24728 0.24800 0.24963 0.25137 0.25838 0.26701 0.27586 0.30475 0.30777 0.33264 0.34003 0.34178 0.34221 0.34252 0.34322 0.34510 0.34971 0.34976 0.35029 0.35090 0.35121 0.35171 0.35263 0.35299 0.35397 0.35799 0.36287 0.36797 0.39203 0.40077 0.40711 0.41828 0.42516 0.42686 0.42939 0.44613 0.44651 0.45241 0.45481 0.45663 0.46138 0.46681 0.46760 0.47363 0.47689 0.49643 0.52082 0.53442 RFO step: Lambda=-1.31954870D-07. 1 2 3 0.00138622 0.00000207 0.00000000 0.00000143 0.00000025 0.00000025 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 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 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.80138 1.87380 2.66751 2.88621 2.66900 2.69616 2.70696 2.98031 2.09149 2.09195 2.88387 2.64148 2.09240 2.08587 2.77245 2.73703 2.68888 2.71858 2.67969 2.78840 2.73034 2.85607 2.06824 2.64503 2.07134 2.72571 2.69809 2.07411 2.60424 2.07062 2.74056 2.69781 2.10320 2.09714 2.07217 2.65257 2.06745 2.64796 2.07238 2.68747 2.07041 2.07000 1.90019 1.90241 2.08879 2.29199 1.96618 2.15138 2.16561 1.82939 1.94729 1.94520 1.93963 1.94436 1.85993 1.89442 2.07994 2.30869 1.83210 1.94554 1.95745 1.94867 1.92499 1.85708 2.07017 2.12211 2.09091 2.04010 2.02200 2.22108 2.09369 2.06269 2.12681 2.05365 2.12845 2.10101 2.12224 2.06349 2.09745 2.09452 2.09347 2.09518 2.08682 2.14295 2.05342 2.15062 2.05640 2.07614 2.11792 2.06486 2.10040 2.09465 2.09286 2.09567 1.89171 1.91203 1.92908 1.92146 1.91897 1.89073 2.11338 2.10630 2.06350 2.12377 2.09409 2.06532 2.11374 2.07084 2.09861 2.09978 2.09048 2.09293 2.08281 2.10285 2.09753 3.02098 0.92405 -1.15810 0.00210 3.13742 -3.13745 -0.00213 0.01186 2.11272 -2.09357 -3.13209 -1.03123 1.04567 -0.00015 -3.14123 -3.13918 0.00293 -0.01588 3.14094 3.13205 0.00568 0.00255 -3.14124 3.13716 -0.00663 -0.02025 -2.13272 2.07013 -2.12619 2.04452 -0.03581 2.08573 -0.02674 -2.10707 0.02216 2.13257 -2.08972 -3.13739 -1.02698 1.03391 0.00059 -3.12735 -3.12150 0.03375 0.00188 -3.13933 -3.14021 0.00176 3.14058 0.00009 -0.00050 -3.14099 -0.00071 3.14076 -3.13982 0.00165 0.00142 -3.13409 3.14055 0.00504 -0.00144 3.14028 3.13976 -0.00171 -0.00183 3.13931 3.14015 -0.00190 -0.00571 3.12799 3.12245 -0.02703 -1.02291 1.06814 -3.13328 2.13270 -2.05943 0.02233 0.00466 -3.12896 3.14016 0.00654 0.00067 3.14140 -3.14049 0.00024 -3.14132 -0.00050 -0.00017 3.14064 -0.00074 -3.14129 3.13973 -0.00082 0.00064 3.14123 -3.14008 0.00050 -0.00012 -3.14143 3.14061 -0.00070 -0.00001 3.14134 -3.14084 0.00051 -0.00007 -3.14139 3.14124 -0.00008 0.00014 3.14146 -3.14121 0.00011 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00009 0.00010 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00000 0.00004 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00046 -0.00047 0.00013 -0.00069 -0.00009 -0.00005 -0.00015 0.00019 0.00010 -0.00154 -0.00205 -0.00197 -0.00200 -0.00250 -0.00243 -0.00192 -0.00242 -0.00235 0.00126 0.00155 0.00166 0.00055 0.00084 0.00095 0.00001 -0.00027 0.00078 0.00051 0.00013 -0.00024 0.00010 -0.00028 0.00012 0.00008 0.00016 0.00011 0.00014 0.00023 0.00025 0.00034 -0.00002 -0.00007 -0.00013 -0.00018 -0.00018 -0.00027 0.00021 0.00012 0.00020 0.00030 -0.00018 -0.00008 0.00006 0.00013 0.00033 0.00040 -0.00003 -0.00010 -0.00004 -0.00031 -0.00037 -0.00032 -0.00005 -0.00012 0.00000 -0.00007 0.00000 -0.00001 -0.00010 -0.00010 0.00001 -0.00006 0.00010 0.00003 0.00005 -0.00005 0.00009 0.00000 -0.00012 -0.00003 -0.00012 -0.00003 0.00005 0.00003 0.00004 0.00003 -0.00005 -0.00003 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00015 -0.00001 -0.00005 -0.00005 0.00000 0.00012 0.00005 0.00008 -0.00006 0.00005 -0.00002 -0.00011 -0.00007 0.00005 0.00002 -0.00008 -0.00007 0.00007 0.00002 -0.00001 0.00014 -0.00001 0.00001 -0.00006 0.00000 0.00009 -0.00004 0.00001 0.00002 0.00000 -0.00010 -0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00016 0.00003 0.00003 -0.00006 0.00002 -0.00001 -0.00001 -0.00005 0.00044 -0.00031 0.00008 -0.00014 -0.00002 -0.00008 0.00005 0.00002 0.00003 0.00015 -0.00012 0.00041 -0.00038 -0.00009 -0.00003 0.00007 -0.00004 0.00000 -0.00005 0.00005 0.00001 0.00002 -0.00003 -0.00004 0.00010 -0.00006 0.00001 0.00005 -0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00008 -0.00011 -0.00005 -0.00004 0.00009 -0.00006 0.00001 0.00002 0.00021 0.00013 -0.00031 0.00004 -0.00012 0.00008 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00339 -0.00362 -0.00326 -0.00069 -0.00064 -0.00015 -0.00010 0.00170 0.00200 0.00206 0.00108 0.00138 0.00144 0.00003 0.00001 0.00071 0.00069 -0.00069 0.00000 -0.00073 -0.00004 0.00005 -0.00007 0.00010 -0.00002 -0.00202 -0.00262 -0.00253 -0.00256 -0.00316 -0.00307 -0.00249 -0.00309 -0.00300 0.00170 0.00213 0.00203 0.00088 0.00131 0.00121 0.00003 0.00012 0.00092 0.00101 0.00008 -0.00018 0.00010 -0.00016 0.00013 0.00011 0.00011 0.00009 0.00007 0.00021 0.00020 0.00035 0.00008 0.00006 -0.00006 -0.00008 -0.00014 -0.00029 0.00014 -0.00001 0.00010 0.00017 -0.00017 -0.00010 0.00003 -0.00002 -0.00006 -0.00011 0.00297 0.00307 0.00290 0.00306 0.00316 0.00299 -0.00009 -0.00004 -0.00007 -0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00003 -0.00008 0.00004 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00008 -0.00004 -0.00008 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 2.80153 1.87379 2.66746 2.88615 2.66900 2.69628 2.70702 2.98039 2.09143 2.09200 2.88385 2.64137 2.09234 2.08592 2.77247 2.73695 2.68881 2.71866 2.67971 2.78839 2.73048 2.85606 2.06824 2.64497 2.07134 2.72580 2.69806 2.07412 2.60425 2.07063 2.74045 2.69777 2.10320 2.09709 2.07218 2.65257 2.06746 2.64795 2.07239 2.68746 2.07041 2.06999 1.90003 1.90244 2.08882 2.29192 1.96619 2.15137 2.16560 1.82934 1.94773 1.94489 1.93970 1.94423 1.85991 1.89434 2.07999 2.30872 1.83213 1.94569 1.95733 1.94908 1.92461 1.85699 2.07014 2.12218 2.09087 2.04010 2.02195 2.22113 2.09370 2.06271 2.12678 2.05361 2.12855 2.10094 2.12225 2.06354 2.09740 2.09455 2.09346 2.09516 2.08681 2.14295 2.05342 2.15064 2.05640 2.07612 2.11795 2.06494 2.10030 2.09460 2.09281 2.09577 1.89165 1.91205 1.92910 1.92167 1.91910 1.89042 2.11342 2.10618 2.06358 2.12378 2.09407 2.06533 2.11378 2.07078 2.09862 2.09977 2.09045 2.09297 2.08281 2.10282 2.09756 3.01759 0.92043 -1.16136 0.00142 3.13678 -3.13760 -0.00224 0.01356 2.11472 -2.09151 -3.13101 -1.02985 1.04711 -0.00011 -3.14122 -3.13846 0.00362 -0.01656 3.14094 3.13132 0.00563 0.00261 -3.14130 3.13726 -0.00665 -0.02227 -2.13533 2.06760 -2.12875 2.04137 -0.03888 2.08324 -0.02983 -2.11007 0.02386 2.13470 -2.08769 -3.13651 -1.02567 1.03513 0.00062 -3.12723 -3.12058 0.03475 0.00197 -3.13951 -3.14011 0.00160 3.14071 0.00020 -0.00039 -3.14090 -0.00065 3.14097 -3.13962 0.00200 0.00150 -3.13403 3.14050 0.00496 -0.00158 3.13999 3.13990 -0.00172 -0.00173 3.13947 3.13998 -0.00200 -0.00568 3.12797 3.12240 -0.02714 -1.01994 1.07121 -3.13038 2.13576 -2.05628 0.02533 0.00457 -3.12900 3.14010 0.00653 0.00069 3.14141 -3.14054 0.00019 -3.14134 -0.00058 -0.00013 3.14063 -0.00072 -3.14132 3.13977 -0.00083 0.00056 3.14119 -3.14016 0.00046 -0.00009 -3.14140 3.14064 -0.00068 -0.00003 3.14133 -3.14081 0.00055 -0.00008 -3.14143 3.14123 -0.00012 0.00014 3.14149 -3.14122 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.009865 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.542989e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 17 38 3 4 7 5 8 6 23 24 6 10 25 26 9 15 11 12 11 13 14 17 27 14 28 16 19 29 18 30 18 20 31 32 33 21 34 22 35 22 36 37 1.4824 0.9916 1.4116 1.5273 1.4124 1.4267 1.4325 1.5771 1.1068 1.107 1.5261 1.3978 1.1073 1.1038 1.4671 1.4484 1.4229 1.4386 1.418 1.4756 1.4448 1.5114 1.0945 1.3997 1.0961 1.4424 1.4278 1.0976 1.3781 1.0957 1.4502 1.4276 1.113 1.1098 1.0965 1.4037 1.094 1.4012 1.0967 1.4221 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 3 3 4 2 2 5 2 2 2 6 6 23 3 3 6 4 4 4 5 5 25 2 2 9 3 3 11 7 7 11 5 5 14 8 8 9 8 8 14 9 9 16 10 10 12 7 7 18 13 13 18 1 1 1 10 10 31 15 15 16 13 13 21 16 16 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 4 7 7 5 8 8 6 23 24 23 24 24 6 10 10 5 25 26 25 26 26 9 15 15 11 12 12 11 13 13 14 17 17 9 27 27 14 28 28 16 19 19 12 29 29 18 30 30 18 20 20 10 31 32 31 32 32 16 33 33 21 34 34 22 35 35 22 36 36 21 37 37 108.8727 108.9999 119.6788 131.3212 112.6536 123.2648 124.0805 104.8163 111.5716 111.4516 111.1325 111.4038 106.5663 108.5424 119.1718 132.2783 104.9716 111.4713 112.1536 111.6505 110.2938 106.4026 118.612 121.5877 119.8003 116.889 115.8521 127.2587 119.9596 118.1834 121.857 117.6654 121.9512 120.3787 121.5955 118.2292 120.1753 120.0072 119.947 120.0449 119.5657 122.782 117.6522 123.2214 117.8231 118.9539 121.3479 118.3077 120.3443 120.0148 119.9118 120.0733 108.3872 109.5515 110.5281 110.0915 109.9487 108.3311 121.0877 120.6823 118.23 121.683 119.9827 118.3342 121.1084 118.6502 120.2414 120.3083 119.7756 119.9161 119.3363 120.4842 120.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 D106 D107 D108 D109 D110 D111 D112 D113 38 38 38 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 2 23 23 23 24 24 24 3 3 3 10 10 10 3 3 6 6 2 2 15 15 2 2 9 9 3 3 12 12 3 3 11 11 7 7 13 13 7 7 11 11 5 5 17 17 5 5 5 14 14 14 8 8 28 28 9 9 19 19 9 9 16 16 7 7 30 30 13 13 20 20 13 13 18 18 13 13 34 34 16 16 35 35 19 19 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 17 17 17 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 9 9 9 9 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 31 32 5 8 5 8 6 23 24 6 23 24 9 15 9 15 6 10 6 10 11 12 11 12 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 14 17 14 17 11 13 11 13 18 30 18 30 9 27 9 27 14 28 14 28 8 27 8 27 16 19 16 19 12 29 12 29 1 31 32 1 31 32 10 29 10 29 18 20 18 20 21 34 21 34 16 33 16 33 15 33 15 33 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 173.0897 52.944 -66.3543 0.1206 179.7611 -179.7628 -0.1222 0.6796 121.0501 -119.9526 -179.4554 -59.0849 59.9124 -0.0085 -179.9792 -179.8615 0.1677 -0.9096 179.9623 179.4532 0.3252 0.1464 -179.9796 179.7459 -0.3801 -1.16 -122.1958 118.6098 -121.8218 117.1425 -2.0519 119.5038 -1.532 -120.7264 1.2695 122.1873 -119.7321 -179.7595 -58.8417 59.2389 0.0339 -179.1839 -178.8488 1.9335 0.1078 -179.8705 -179.9209 0.1008 179.942 0.0051 -0.0284 -179.9653 -0.0409 179.9522 -179.8984 0.0947 0.0816 -179.57 179.9404 0.2888 -0.0824 179.9246 179.8951 -0.0979 -0.105 179.8689 179.9171 -0.109 -0.3273 179.2208 178.9033 -1.5486 -58.6082 61.2 -179.5235 122.1949 -117.9969 1.2796 0.2668 -179.2765 179.9181 0.3748 0.0384 179.9889 -179.9369 0.0137 -179.9844 -0.0288 -0.01 179.9456 -0.0421 -179.9828 179.8935 -0.0471 0.0369 179.979 -179.9135 0.0285 -0.0069 -179.9908 179.9436 -0.0403 -0.0008 179.9855 -179.9571 0.0292 -0.004 -179.9885 179.9796 -0.0048 0.0079 179.9924 -179.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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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 1.13233 0.85947 0.94720 0.90202 1.04800 1.34457 1.06360 0.27395 0.51494 0.33803 1.17430 0.81353 0.75630 0.37449 0.94471 0.91471 0.76092 -0.00868 0.01414 0.20147 1.17416 0.81344 0.75755 0.40411 0.95633 0.95747 0.79378 0.11040 0.04765 0.21653 1.17421 0.81414 0.72182 0.63917 0.85481 0.90922 0.93532 0.08176 0.15939 0.24636 1.17431 0.81356 0.76077 0.35484 0.95007 0.91551 0.75987 -0.04236 -0.04886 0.20295 1.17419 0.81414 0.72210 0.63588 0.88945 0.87755 0.93781 0.13345 0.12033 0.24661 1.17422 0.81368 0.75055 0.43919 0.94313 0.92769 0.79660 -0.13535 -0.28624 0.20548 1.17424 0.81370 0.75853 0.35581 0.94304 0.93684 0.78175 -0.21828 -0.38496 0.18697 1.17429 0.81366 0.74938 0.46008 0.92322 0.92337 0.77844 -0.11950 -0.18641 0.21925 1.17426 0.81383 0.75097 0.39588 0.91209 0.92921 0.79923 -0.17731 -0.20478 0.20217 1.17429 0.81387 0.74145 0.60562 0.91840 0.93596 0.77721 0.25016 0.27734 0.25806 1.17432 0.81398 0.74812 0.55791 0.91988 0.94045 0.77346 0.14153 0.18937 0.25728 1.17427 0.81368 0.75108 0.45187 0.92389 0.92872 0.78311 -0.09801 -0.08039 0.21437 1.17437 0.81398 0.75361 0.54655 0.93454 0.93366 0.75364 0.16421 0.10546 0.25506 1.17431 0.81390 0.74799 0.56893 0.93851 0.94337 0.75964 0.12063 0.17779 0.25211 1.17426 0.81373 0.75915 0.38909 0.93914 0.93677 0.77874 -0.16720 -0.27912 0.19884 1.17428 0.81411 0.73841 0.70132 0.91516 0.97181 0.75717 0.17064 0.24932 0.05590 1.17432 0.81391 0.74836 0.56611 0.94226 0.93490 0.76288 0.21945 0.11556 0.25319 1.17434 0.81396 0.75100 0.54027 0.93236 0.93634 0.75994 0.05528 0.15264 0.24254 1.17434 0.81394 0.75198 0.55015 0.92766 0.94417 0.76195 0.08843 0.19057 0.24960 1.17436 0.81406 0.75361 0.51637 0.92814 0.94305 0.76018 0.01923 0.11257 0.24478 1.17436 0.81408 0.75412 0.52218 0.94792 0.92872 0.75787 0.15169 -0.03803 0.24092 0.51574 0.24208 0.51615 0.24487 0.51702 0.24466 0.51447 0.23106 0.52206 0.24152 0.52053 0.23368 0.51994 0.24345 0.52206 0.22627 0.52519 0.28045 0.52393 0.27655 0.52021 0.24191 0.52295 0.25055 0.52052 0.23526 0.52055 0.24685 0.52114 0.24437 0.50108 0.15755 -1.6660 1.2481 -1.4154 2.5173 -97.4596 -111.6269 -135.6671 -4.5480 7.4431 0.6245 17.4583 3.2910 -20.7492 -4.5480 7.4431 0.6245 -96.8652 -11.8920 -1.6883 14.1769 13.2194 -24.6029 1.6758 6.5365 -0.5162 -4.3162 -6566.8082 -1616.5705 -222.3830 -71.8960 88.3820 27.6250 2.2553 -1.7570 -1.5890 -1571.8742 -1609.7157 -349.3852 29.3548 6.1762 -12.7735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:22,21,20,19,12,14,18,15,6,4,11,17,16,8,10,13,5,7,2,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3CC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s5;s8s9;s8;s9;s10s12;s7;s13;s1s10;s15s16;s13;s16;s19;s20s21;s4;s4;s6;s6;s11;s12;s14;s15;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176378 0.000000 4.336174 1.411588 0.000000 4.717880 1.527315 2.393548 0.000000 3.006453 2.362117 1.426748 2.461657 0.000000 3.217926 2.460063 2.397780 1.577113 1.526081 0.000000 6.524407 1.412373 2.441655 2.678827 3.680844 3.857707 0.000000 5.112809 2.502550 1.432463 3.773585 2.525478 3.782055 2.896777 0.000000 7.087493 2.476249 2.814544 3.960406 4.236483 4.853957 1.467117 2.479853 0.000000 2.428018 3.660386 2.435914 3.847260 1.397812 2.674494 4.868188 2.910982 5.133485 0.000000 6.473021 2.851641 2.433153 4.355383 3.778171 4.801607 2.498222 1.422896 1.418030 4.327690 0.000000 4.754816 3.762586 2.432846 4.797593 2.861499 4.360828 4.328557 1.438612 3.841603 2.502525 2.563747 0.000000 8.546254 3.810759 4.289682 5.198612 5.709852 6.251549 2.524790 3.838585 1.475556 6.593045 2.529189 5.092019 0.000000 3.569771 4.171082 2.764307 4.802111 2.432461 3.922058 5.089288 2.458206 4.931405 1.444835 3.807536 1.399688 6.291635 0.000000 7.575914 2.497121 3.780111 3.180675 4.857383 4.658368 1.448374 4.344891 2.522362 6.146611 3.815579 5.776785 2.884159 6.497484 0.000000 9.329967 4.292788 5.136091 5.427519 6.490743 6.728283 2.880432 5.001198 2.521517 7.549660 3.829490 6.349490 1.442383 7.449031 2.462985 0.000000 1.482425 4.904929 3.842024 4.707990 2.544420 3.228163 6.214189 4.421569 6.608714 1.511365 5.838933 3.870477 8.076859 2.565229 7.396523 8.977745 0.000000 8.870698 3.755571 4.906137 4.558301 6.105732 6.020254 2.464495 5.181549 2.896032 7.329994 4.313620 6.612086 2.505276 7.509731 1.378103 1.450241 8.649367 0.000000 9.395753 5.022618 5.222000 6.484447 6.640929 7.391227 3.856214 4.419932 2.548955 7.318735 2.997056 5.417109 1.427770 6.751735 4.309906 2.455715 8.829244 3.790010 0.000000 10.738237 5.720240 6.535696 6.825388 7.905798 8.151935 4.307868 6.287838 3.829204 8.931382 5.012728 7.573788 2.484399 8.746038 3.756800 1.427617 10.376438 2.493244 2.817054 0.000000 10.775633 6.267598 6.586244 7.671271 8.010750 8.685838 4.996284 5.823406 3.835932 8.719812 4.400585 6.800151 2.472664 8.146657 5.142600 2.835646 10.229754 4.285818 1.403682 2.436934 0.000000 11.396321 6.568605 7.159391 7.825195 8.576393 9.028626 5.185800 6.639147 4.346577 9.453045 5.250952 7.775419 2.871293 9.058415 4.925580 2.463463 10.943394 3.782913 2.451051 1.401241 1.422150 0.000000 5.063428 2.191030 3.160396 1.106770 3.234640 2.229534 3.046503 4.473521 4.393344 4.571813 4.936569 5.524515 5.499405 5.540087 3.225651 5.553328 5.343010 4.551667 6.828553 6.897093 7.938160 7.974072 0.000000 5.442601 2.189713 3.152225 1.107013 3.220977 2.233170 3.049194 4.463826 4.392379 4.556653 4.930283 5.512456 5.501717 5.526731 3.235702 5.559915 5.320135 4.561613 6.829655 6.904850 7.941252 7.980044 1.774568 0.000000 3.406198 3.239471 3.174273 2.234206 2.191296 1.107251 4.588937 4.494287 5.601800 3.048387 5.540374 4.953879 6.979345 4.370092 5.297365 7.416140 3.255914 6.656034 8.120878 8.827784 9.405732 9.727595 2.961285 2.386558 0.000000 2.747243 3.217744 3.142072 2.240207 2.171578 1.103793 4.564539 4.456184 5.568253 3.027292 5.501749 4.914634 6.945526 4.336421 5.281798 7.388707 3.264312 6.637197 8.082018 8.799459 9.367386 9.693907 2.392666 2.988528 1.770483 0.000000 7.206512 3.946080 3.424323 5.446790 4.678716 5.819595 3.494359 2.166955 2.183771 5.003195 1.094463 2.817337 2.764077 4.200029 4.702556 4.195611 6.494628 4.971623 2.666725 5.159147 4.013179 5.099051 6.016746 6.009666 6.536673 6.495625 0.000000 5.652183 4.684315 3.438997 5.829270 3.957192 5.455875 5.031334 2.201225 4.258551 3.487531 2.853091 1.096105 5.297775 2.167223 6.464577 6.663049 4.732390 7.137858 5.329430 7.762772 6.646452 7.766651 6.533824 6.523374 6.036216 5.993260 2.667630 0.000000 3.804741 5.267764 3.861791 5.843397 3.416144 4.836889 6.170596 3.448494 5.925831 2.184617 4.710795 2.156669 7.232319 1.097573 7.586982 8.447066 2.741925 8.573827 7.562890 9.707509 8.936322 9.931834 6.564172 6.553474 5.184223 5.148094 4.929287 2.479861 0.000000 7.458753 2.718257 4.123030 2.826110 4.941358 4.399259 2.191703 4.972218 3.504585 6.311487 4.686115 6.359090 3.979839 6.886946 1.095727 3.459840 7.409060 2.150697 5.405582 4.642222 6.209894 5.896378 2.677660 2.693442 4.946427 4.941029 5.649112 7.158276 7.984217 0.000000 2.130861 5.112034 4.201593 4.729953 2.870472 3.234333 6.451583 4.919170 6.963414 2.163005 6.298973 4.500280 8.427188 3.279734 7.545213 9.248347 1.112967 8.828988 9.246904 10.655057 10.634396 11.285053 5.457772 5.125020 2.882308 3.421181 7.007828 5.386270 3.495149 7.467618 0.000000 2.140779 5.789877 4.594227 5.747510 3.447416 4.310519 7.026072 4.889444 7.242705 2.158766 6.304973 4.027972 8.682295 2.628661 8.285286 9.692051 1.109758 9.486372 9.294921 11.060939 10.697680 11.519402 6.390830 6.372160 4.339940 4.334648 6.809146 4.688864 2.337373 8.381546 1.801991 0.000000 9.701872 4.649389 5.888776 5.221982 7.011062 6.756397 3.463314 6.254735 3.992390 8.285915 5.410105 7.689582 3.484963 8.546732 2.154944 2.193176 9.551294 1.096543 4.647457 2.697785 4.893994 4.095932 5.081999 5.094614 7.337001 7.322964 6.050101 8.232612 9.620728 2.491200 9.682909 10.431867 0.000000 9.091344 5.189950 5.088552 6.708347 6.455190 7.403854 4.239458 4.038750 2.788865 6.936416 2.677732 4.798284 2.190137 6.183111 4.983578 3.455744 8.440187 4.687597 1.094047 3.910722 2.150578 3.431074 7.140830 7.139601 8.131562 8.089243 1.983105 4.531249 6.889984 6.065475 8.915190 8.789262 5.621512 0.000000 11.396807 6.308262 7.272061 7.243564 8.589703 8.668853 4.917559 7.177018 4.697243 9.699716 5.969333 8.511730 3.469728 9.626535 4.070398 2.177621 11.104689 2.696075 3.913649 1.096655 3.436277 2.171177 7.214367 7.224321 9.309558 9.285457 6.201223 8.767335 10.620522 4.767659 11.335868 11.849764 2.434943 5.007371 0.000000 11.470710 7.184418 7.362830 8.630015 8.771752 9.558327 5.973941 6.450930 4.714684 9.361331 5.045337 7.265244 3.459587 8.649526 6.214312 3.931256 10.870713 5.381434 2.167522 3.429794 1.095616 2.185649 8.928737 8.931021 10.278909 10.237860 4.449804 6.952744 9.347602 7.289346 11.312461 11.251126 5.971806 2.467050 4.343278 0.000000 12.486295 7.644085 8.254616 8.869412 9.671003 10.103334 6.251775 7.720187 5.441973 10.545242 6.322892 8.828461 3.966673 10.127800 5.892872 3.457355 12.037221 4.664455 3.442235 2.172717 2.188303 1.095397 8.983188 8.989988 10.794451 10.760801 6.108874 8.770571 10.982731 6.810644 12.376947 12.604919 4.789462 4.329714 2.509263 2.519238 0.000000 0.991574 6.056142 5.267788 5.456790 3.894388 3.920605 7.429737 6.066356 8.042530 3.287406 7.438422 5.654850 9.505729 4.398492 8.430671 10.261503 2.032671 9.749746 10.370143 11.676222 11.751365 12.359472 5.770178 6.085471 3.898938 3.384308 8.167778 6.519275 4.486879 8.241022 2.351105 2.446329 10.548223 10.064341 12.311506 12.449592 13.450356 0.000000 0.7964299 0.1523517 0.1293423 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11708 LenP2D= 37911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -883.563911842228 -883.677480816973 -0.113568974745 -883.856497885990 -0.179017069017 -883.866383824912 -0.009885938921 -883.873761870229 -0.007378045318 -883.876184353602 -0.002422483373 -883.876202285484 -0.000017931881 -883.876237043184 -0.000034757701 -883.876302676457 -0.000065633272 -883.876302674098 0.000000002358 -883.876303011789 -0.000000337690 -883.876303212476 -0.000000200688 -883.876303245873 -0.000000033397 -883.876303246702 -0.000000000829 -883.876303246888 -0.000000000186 -883.876303246858 0.000000000030 -883.876303246917 -0.000000000060 -883.876303247 17 8.810043236623e+02 -5.302557889394e+03 1.914429104329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55450804e-01 4.91045852e-01 -5.56877008e-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 8 6 6 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 -0.001454599 0.001285568 0.034326853 0.023973228 0.021289913 0.000737958 0.004766028 0.005525951 0.000826133 0.001978504 0.001833255 -0.000004520 -0.048246940 -0.001923200 -0.001809445 0.002774852 0.004457499 0.000876077 -0.016238469 0.001411319 -0.000653165 0.020078576 -0.015827835 0.000962922 -0.023428240 -0.027517128 -0.000882637 -0.012681405 0.015142325 -0.007130744 0.018057255 -0.001671664 0.000375940 -0.019972701 -0.015647531 -0.000385283 0.009308795 -0.015049649 0.000287641 0.023127181 -0.022993340 0.000247259 0.035177638 0.024641320 0.001222344 0.012598697 -0.009534153 0.000390984 0.004053896 -0.002946294 -0.016910491 -0.030913834 0.035950287 -0.000909800 -0.002942859 -0.009386600 -0.000146206 0.016194555 -0.001534588 0.000524029 -0.013125086 -0.017976628 -0.000522487 0.016656440 0.016221227 0.000638427 0.003007511 0.007079103 0.002908119 0.003490252 0.007297231 -0.002689578 -0.006509188 0.003584013 -0.003242187 -0.006610243 0.002415170 0.002184946 0.004641173 -0.004402674 0.000161923 0.002217448 -0.005838580 0.000035687 -0.005004085 -0.002984201 -0.000024978 -0.004848199 0.003241415 -0.000102181 0.002192834 0.009004623 -0.008909776 -0.002258186 -0.008586851 -0.009241286 0.005567655 0.002402267 0.000193702 -0.006070178 -0.002981894 -0.000179920 -0.000215621 0.006394196 0.000019461 0.001735774 -0.006128148 0.000048628 0.006903364 -0.000051606 0.000222424 -0.017981824 0.003805880 0.006553226 0.048246940 0.012225143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.901356085377 -883.901665656777 -0.000309571399 -883.901657482165 0.000008174611 -883.901669701899 -0.000012219734 -883.901830208017 -0.000160506117 -883.901827156963 0.000003051054 -883.901831113699 -0.000003956736 -883.901831086324 0.000000027376 -883.901831127731 -0.000000041408 -883.901831127922 -0.000000000190 -883.901831128058 -0.000000000136 -883.901831128119 -0.000000000061 -883.901831128 12 8.793515453083e+02 -5.251223928074e+03 1.889809660280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760050 -9.950022 -9.917539 -9.916098 -9.913617 -9.912224 -9.911315 -9.909332 -9.909048 -9.908418 -9.904975 -9.904742 -9.904321 -9.904241 -9.903285 -9.903223 -9.903004 -9.902741 -9.900845 -9.899930 -9.899722 -9.899140 -0.923108 -0.809960 -0.788404 -0.753676 -0.740243 -0.725030 -0.696453 -0.680225 -0.663712 -0.647550 -0.639937 -0.621629 -0.577728 -0.561995 -0.558003 -0.544282 -0.520145 -0.512111 -0.490264 -0.463524 -0.454780 -0.448855 -0.436845 -0.426536 -0.412723 -0.410909 -0.397088 -0.393647 -0.384778 -0.379085 -0.377034 -0.362907 -0.356235 -0.354256 -0.346611 -0.337671 -0.330839 -0.325924 -0.323941 -0.312531 -0.306086 -0.297211 -0.292059 -0.289490 -0.278436 -0.276374 -0.268219 -0.249758 -0.235052 -0.218995 -0.218222 -0.196267 -0.169245 -0.081092 -0.062809 -0.032581 -0.024285 0.003015 0.017527 0.044808 0.070836 0.090409 0.092536 0.092924 0.100792 0.106708 0.115594 0.117730 0.122593 0.125548 0.130263 0.134885 0.142795 0.147707 0.149755 0.155518 0.164740 0.169750 0.176458 0.186362 0.193344 0.205728 0.213431 0.214471 0.218277 0.227212 0.231182 0.234145 0.237572 0.245974 0.255522 0.259361 0.265860 0.276715 0.279324 0.283614 0.287506 0.292707 0.295731 0.298824 0.306205 0.312955 0.318633 0.325569 0.330059 0.336726 0.339346 0.341962 0.346677 0.353338 0.355520 0.359395 0.366192 0.368729 0.374475 0.375626 0.380889 0.385304 0.389883 0.392380 0.393886 0.399656 0.401914 0.406633 0.409759 0.413767 0.426381 0.430992 0.435101 0.442821 0.450588 0.468115 0.477080 0.483559 0.489097 0.502883 0.508765 0.515976 0.520544 0.524469 0.530737 0.538533 0.542653 0.558797 0.576390 0.590335 0.593803 0.599208 0.602899 0.615435 0.623389 0.624790 0.642358 0.655845 0.662689 0.666023 0.686169 0.696345 0.711548 0.723405 0.746253 0.771665 0.788075 0.793901 0.829212 0.847155 0.856642 0.869385 0.902833 0.914280 0.929177 0.934139 0.946028 0.958644 0.971868 0.974564 0.985845 0.993818 1.003648 1.016586 1.018384 1.029495 1.040120 1.079943 1.081747 1.094657 1.123156 1.136886 1.147927 1.172576 1.183695 1.186351 1.198501 1.206447 1.225723 1.229733 1.260809 1.266010 1.287761 1.299579 1.318615 1.330911 1.423569 1.445057 1.453097 1.509592 1.556226 1.637610 22.259721 22.442995 22.496392 22.549041 22.564204 22.580301 22.589413 22.615220 22.627792 22.642002 22.667541 22.684613 22.693619 22.717105 22.733679 22.765681 22.777040 22.785170 22.806593 22.831645 22.865443 41.471409 29.119366 15.958905 15.953774 15.953299 15.953375 15.952900 15.952655 15.951719 15.952312 15.954096 15.955050 15.955214 15.955516 15.957204 15.954249 15.953196 15.954189 15.954213 15.954563 15.956992 15.952960 15.948971 2.542200 1.462527 1.477859 1.517137 1.464115 1.547754 1.605867 1.614962 1.604708 1.610909 1.607384 1.636411 1.580792 1.492405 1.467798 1.447909 1.445626 1.399476 1.504612 1.212914 1.457520 1.273190 1.520976 1.207427 1.051251 1.130201 1.439687 1.262672 1.310601 1.397509 1.263343 1.408518 1.443947 0.935456 1.453433 1.338296 0.998454 1.017065 1.413295 1.443643 1.530282 1.540640 1.407321 1.308714 1.550903 1.841458 1.136994 1.119654 1.228127 1.722876 1.592810 1.242311 1.289115 1.392131 1.409753 1.459669 1.465860 1.477284 1.526479 1.470480 1.645698 1.276570 1.174305 1.133297 1.502848 1.277026 1.229067 1.636536 1.152272 1.227699 1.255611 1.156321 1.188559 1.260595 1.382841 1.477784 1.481174 1.334153 1.370590 1.427208 1.378199 1.244033 1.349499 1.328811 1.426168 1.384092 1.191018 1.169248 1.337670 1.229853 1.470888 1.301759 1.529564 1.408625 1.386418 1.424578 1.484322 1.592712 1.536446 1.333613 1.302457 1.845060 1.608896 1.723252 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13240 0.85946 0.94714 0.92404 1.06185 1.24197 1.11852 0.31768 0.45089 0.40611 1.17437 0.81361 0.75333 0.42602 0.93166 0.90102 0.75403 -0.00644 0.01361 0.21633 1.17430 0.81357 0.75124 0.49598 0.92675 0.93025 0.77844 0.07990 0.04189 0.22927 1.17426 0.81417 0.72013 0.66425 0.84413 0.89874 0.92799 0.09403 0.16517 0.23094 1.17440 0.81364 0.75739 0.42002 0.92502 0.90535 0.74977 -0.04775 -0.07825 0.19923 1.17426 0.81416 0.72140 0.65816 0.87881 0.85764 0.93584 0.12818 0.12590 0.24234 1.17430 0.81375 0.74530 0.51164 0.92462 0.90539 0.78945 -0.11510 -0.31661 0.21120 1.17433 0.81376 0.75479 0.41954 0.92986 0.91687 0.77067 -0.22888 -0.40436 0.19627 1.17435 0.81371 0.74731 0.48858 0.91051 0.91376 0.77218 -0.11134 -0.22417 0.22206 1.17432 0.81391 0.74840 0.43435 0.89511 0.91342 0.79697 -0.15388 -0.21362 0.21187 1.17430 0.81388 0.74167 0.60566 0.91561 0.93475 0.77910 0.25546 0.26406 0.25965 1.17436 0.81402 0.74871 0.55882 0.91492 0.93090 0.77217 0.15084 0.17466 0.25734 1.17434 0.81372 0.74844 0.49935 0.90891 0.91915 0.77385 -0.07746 -0.10100 0.21988 1.17441 0.81401 0.75201 0.55589 0.93133 0.91511 0.75536 0.17650 0.13002 0.26536 1.17436 0.81394 0.74833 0.57275 0.93267 0.92807 0.75901 0.12501 0.16707 0.25348 1.17435 0.81380 0.75454 0.45744 0.92291 0.91465 0.76907 -0.16617 -0.26984 0.20579 1.17439 0.81412 0.73788 0.69462 0.90600 0.89722 0.79043 0.17359 0.21479 0.10416 1.17437 0.81396 0.74892 0.56950 0.93963 0.91573 0.76119 0.19721 0.11374 0.25547 1.17436 0.81398 0.75074 0.54736 0.92941 0.92875 0.76045 0.04696 0.14165 0.24644 1.17438 0.81398 0.75187 0.55943 0.91736 0.93821 0.75851 0.08776 0.18578 0.25439 1.17440 0.81409 0.75284 0.53639 0.91944 0.93164 0.75470 0.01779 0.11417 0.24835 1.17440 0.81413 0.75348 0.53891 0.93851 0.91447 0.75464 0.14656 -0.02809 0.24608 0.51083 0.25273 0.51118 0.25515 0.51144 0.26567 0.50831 0.22423 0.51873 0.24859 0.51600 0.24238 0.51648 0.26247 0.51767 0.23752 0.51364 0.28767 0.51705 0.27461 0.51599 0.25160 0.51987 0.25884 0.51670 0.24335 0.51628 0.25728 0.51620 0.25544 0.49069 0.16544 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 O C C 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 -0.460062 0.022458 -0.221580 -0.533816 0.181174 -0.536678 0.356059 0.657152 0.293063 0.379151 -0.744147 -0.496724 0.120821 -0.470002 -0.474690 0.423463 -0.507202 -0.489705 -0.340098 -0.441676 -0.263830 -0.253090 0.236444 0.233668 0.222895 0.267467 0.232677 0.241615 0.221042 0.244803 0.198689 0.208344 0.232412 0.221289 0.239942 0.226441 0.228358 0.343872 0.00000 -7.36480329e-01 2.87283463e-01 -5.28334564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8719 0.7302 -1.3429 2.4168 -95.8012 -110.7637 -136.4590 -2.6124 7.6341 0.5250 18.5401 3.5776 -22.1177 -2.6124 7.6341 0.5250 -108.3209 -15.2274 0.1926 10.8616 8.1714 -27.9126 -1.6110 4.5580 0.3569 0.5734 -6684.2428 -1692.0228 -214.6004 -32.7023 108.8982 84.8399 -27.6679 -27.7956 -41.5495 -1583.7535 -1647.3457 -365.1364 7.4482 -7.3531 11.2808 0 -883.9018311 9.221E-9 2.636E-5 13.7841263,2.6598459,-16.4439722,-1.9422357,5.6757698,0.390336 C01 [X(C21H16O1)] -0.7364803 0.2872835 -0.5283346 @ 0.000052593 0.000005563 0.000037958 -0.000000069 -0.000040588 -0.000000769 0.000016418 0.000068178 -0.000012058 0.000036734 -0.000015838 0.000054824 -0.000030536 -0.000025555 -0.000022664 -0.000004088 -0.000057279 -0.000045255 -0.000023969 0.000092104 -0.000004066 0.000056971 -0.000046357 -0.000008028 -0.000018474 -0.000040094 0.000013361 -0.000043137 -0.000007578 0.000004445 -0.000014620 0.000025044 0.000012120 -0.000031336 0.000001188 0.000017267 -0.000001722 -0.000051773 0.000000378 0.000065488 -0.000004260 0.000017466 0.000000366 -0.000033952 0.000001646 0.000044318 0.000088111 0.000001909 0.000023754 0.000016189 0.000024700 -0.000008701 -0.000044003 -0.000004207 -0.000000309 0.000028094 -0.000003874 -0.000013846 -0.000040806 -0.000003683 0.000007171 0.000013720 0.000003419 -0.000006036 -0.000002138 0.000001216 -0.000016065 0.000023771 -0.000036102 0.000001342 -0.000001889 -0.000021088 -0.000010888 0.000023602 0.000019420 -0.000008066 -0.000004969 0.000032701 0.000014516 -0.000000794 -0.000004539 -0.000000229 -0.000001903 0.000000505 -0.000007507 -0.000003146 -0.000000949 -0.000001810 0.000002909 -0.000000815 -0.000035805 -0.000024115 -0.000007576 -0.000001471 0.000021144 -0.000039621 -0.000000225 0.000007233 -0.000001496 -0.000010049 -0.000002948 0.000002011 -0.000009182 0.000014281 -0.000000459 -0.000004295 0.000001559 0.000001660 -0.000002973 0.000007172 -0.000000403 -0.000014261 0.000010123 -0.000029356 268.22409999999985 AuxInfo=1/0/N:22,21,20,19,12,14,18,15,6,4,11,17,16,8,10,13,5,7,2,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3CC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s5;s8s9;s8;s9;s10s12;s7;s13;s1s10;s15s16;s13;s16;s19;s20s21;s4;s4;s6;s6;s11;s12;s14;s15;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000151094 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:22,21,20,19,12,14,18,15,6,4,11,17,16,8,10,13,5,7,2,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3CC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s5;s8s9;s8;s9;s10s12;s7;s13;s1s10;s15s16;s13;s16;s19;s20s21;s4;s4;s6;s6;s11;s12;s14;s15;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29255.inp" -scrdir="/scratch/" chk=000151094-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151094 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 16 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000038 0.015836 0.003848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.815176e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.1609323763 252 592 252 75 75 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 38 38 38 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 0 268.22409999999985 AuxInfo=1/0/N:22,21,20,19,12,14,18,15,6,4,11,17,16,8,10,13,5,7,2,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3CC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s5;s8s9;s8;s9;s10s12;s7;s13;s1s10;s15s16;s13;s16;s19;s20s21;s4;s4;s6;s6;s11;s12;s14;s15;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176379 0.000000 4.336174 1.411588 0.000000 4.717880 1.527315 2.393548 0.000000 3.006454 2.362116 1.426748 2.461656 0.000000 3.217926 2.460063 2.397780 1.577113 1.526080 0.000000 6.524406 1.412373 2.441655 2.678828 3.680843 3.857707 0.000000 5.112809 2.502550 1.432463 3.773585 2.525477 3.782054 2.896777 0.000000 7.087493 2.476249 2.814545 3.960407 4.236483 4.853957 1.467117 2.479854 0.000000 2.428018 3.660386 2.435914 3.847260 1.397813 2.674493 4.868187 2.910982 5.133485 0.000000 6.473021 2.851640 2.433152 4.355383 3.778170 4.801606 2.498221 1.422896 1.418029 4.327689 0.000000 4.754816 3.762586 2.432846 4.797593 2.861499 4.360828 4.328556 1.438611 3.841602 2.502525 2.563747 0.000000 8.546255 3.810759 4.289682 5.198612 5.709852 6.251549 2.524790 3.838586 1.475556 6.593045 2.529190 5.092019 0.000000 3.569771 4.171082 2.764307 4.802111 2.432461 3.922058 5.089288 2.458206 4.931405 1.444835 3.807536 1.399688 6.291635 0.000000 7.575914 2.497121 3.780111 3.180674 4.857383 4.658367 1.448374 4.344891 2.522363 6.146611 3.815579 5.776785 2.884159 6.497484 0.000000 9.329968 4.292788 5.136091 5.427519 6.490743 6.728283 2.880432 5.001198 2.521517 7.549660 3.829490 6.349490 1.442383 7.449031 2.462986 0.000000 1.482425 4.904929 3.842024 4.707990 2.544420 3.228163 6.214188 4.421569 6.608715 1.511365 5.838933 3.870478 8.076859 2.565229 7.396523 8.977745 0.000000 8.870698 3.755571 4.906136 4.558301 6.105731 6.020253 2.464495 5.181548 2.896032 7.329994 4.313620 6.612085 2.505275 7.509731 1.378103 1.450240 8.649367 0.000000 9.395753 5.022618 5.221999 6.484447 6.640928 7.391227 3.856214 4.419932 2.548955 7.318735 2.997056 5.417108 1.427770 6.751735 4.309906 2.455716 8.829244 3.790009 0.000000 10.738237 5.720240 6.535696 6.825388 7.905797 8.151935 4.307868 6.287838 3.829204 8.931381 5.012728 7.573787 2.484399 8.746038 3.756801 1.427617 10.376438 2.493244 2.817054 0.000000 10.775633 6.267598 6.586244 7.671271 8.010750 8.685838 4.996284 5.823406 3.835932 8.719812 4.400585 6.800150 2.472664 8.146657 5.142601 2.835646 10.229753 4.285818 1.403682 2.436933 0.000000 11.396321 6.568605 7.159391 7.825195 8.576392 9.028626 5.185800 6.639148 4.346577 9.453045 5.250952 7.775419 2.871293 9.058415 4.925580 2.463463 10.943394 3.782913 2.451052 1.401240 1.422150 0.000000 5.063428 2.191031 3.160396 1.106769 3.234640 2.229533 3.046504 4.473521 4.393345 4.571812 4.936569 5.524515 5.499406 5.540087 3.225651 5.553328 5.343010 4.551668 6.828553 6.897093 7.938160 7.974072 0.000000 5.442601 2.189713 3.152225 1.107013 3.220977 2.233170 3.049194 4.463825 4.392380 4.556653 4.930282 5.512456 5.501717 5.526731 3.235702 5.559915 5.320135 4.561613 6.829655 6.904851 7.941252 7.980044 1.774568 0.000000 3.406198 3.239471 3.174273 2.234206 2.191296 1.107252 4.588937 4.494287 5.601800 3.048387 5.540373 4.953879 6.979345 4.370092 5.297365 7.416140 3.255915 6.656033 8.120877 8.827784 9.405731 9.727594 2.961284 2.386557 0.000000 2.747243 3.217744 3.142072 2.240206 2.171578 1.103793 4.564539 4.456184 5.568253 3.027293 5.501749 4.914634 6.945526 4.336421 5.281797 7.388707 3.264312 6.637196 8.082017 8.799459 9.367386 9.693907 2.392665 2.988528 1.770483 0.000000 7.206512 3.946080 3.424323 5.446790 4.678716 5.819594 3.494359 2.166955 2.183771 5.003195 1.094463 2.817336 2.764077 4.200029 4.702556 4.195611 6.494628 4.971623 2.666725 5.159146 4.013179 5.099051 6.016746 6.009666 6.536673 6.495625 0.000000 5.652183 4.684316 3.438997 5.829271 3.957193 5.455875 5.031334 2.201225 4.258552 3.487531 2.853092 1.096105 5.297776 2.167223 6.464577 6.663050 4.732391 7.137858 5.329430 7.762772 6.646453 7.766652 6.533825 6.523375 6.036216 5.993261 2.667631 0.000000 3.804741 5.267764 3.861790 5.843396 3.416144 4.836888 6.170595 3.448493 5.925831 2.184617 4.710794 2.156669 7.232319 1.097573 7.586982 8.447066 2.741925 8.573826 7.562889 9.707508 8.936321 9.931834 6.564171 6.553473 5.184223 5.148093 4.929287 2.479861 0.000000 7.458753 2.718257 4.123031 2.826111 4.941358 4.399259 2.191703 4.972218 3.504585 6.311487 4.686115 6.359089 3.979838 6.886946 1.095727 3.459840 7.409060 2.150697 5.405582 4.642222 6.209894 5.896378 2.677660 2.693443 4.946427 4.941029 5.649112 7.158276 7.984217 0.000000 2.130861 5.112034 4.201593 4.729953 2.870472 3.234333 6.451583 4.919169 6.963414 2.163005 6.298972 4.500280 8.427188 3.279733 7.545212 9.248347 1.112967 8.828988 9.246903 10.655057 10.634395 11.285052 5.457772 5.125020 2.882309 3.421182 7.007828 5.386270 3.495149 7.467618 0.000000 2.140779 5.789878 4.594227 5.747510 3.447417 4.310519 7.026072 4.889443 7.242705 2.158767 6.304972 4.027972 8.682296 2.628661 8.285286 9.692051 1.109758 9.486372 9.294920 11.060939 10.697680 11.519402 6.390830 6.372160 4.339941 4.334649 6.809146 4.688864 2.337372 8.381547 1.801991 0.000000 9.701873 4.649389 5.888776 5.221982 7.011062 6.756397 3.463315 6.254736 3.992390 8.285915 5.410105 7.689582 3.484962 8.546733 2.154944 2.193175 9.551294 1.096544 4.647456 2.697785 4.893994 4.095931 5.082000 5.094614 7.337001 7.322964 6.050101 8.232613 9.620727 2.491201 9.682909 10.431868 0.000000 9.091345 5.189950 5.088552 6.708347 6.455190 7.403854 4.239458 4.038751 2.788865 6.936417 2.677733 4.798284 2.190137 6.183111 4.983579 3.455745 8.440187 4.687597 1.094047 3.910722 2.150577 3.431073 7.140830 7.139601 8.131562 8.089243 1.983106 4.531249 6.889984 6.065475 8.915190 8.789262 5.621512 0.000000 11.396807 6.308262 7.272060 7.243564 8.589702 8.668853 4.917559 7.177019 4.697243 9.699716 5.969333 8.511729 3.469727 9.626535 4.070399 2.177621 11.104689 2.696075 3.913649 1.096655 3.436277 2.171176 7.214367 7.224321 9.309558 9.285457 6.201222 8.767335 10.620522 4.767659 11.335868 11.849764 2.434942 5.007371 0.000000 11.470710 7.184418 7.362829 8.630014 8.771751 9.558326 5.973940 6.450930 4.714683 9.361330 5.045337 7.265243 3.459586 8.649525 6.214312 3.931256 10.870712 5.381433 2.167522 3.429793 1.095616 2.185650 8.928737 8.931021 10.278908 10.237860 4.449803 6.952744 9.347601 7.289346 11.312460 11.251126 5.971805 2.467049 4.343277 0.000000 12.486295 7.644085 8.254616 8.869411 9.671003 10.103334 6.251775 7.720187 5.441973 10.545242 6.322892 8.828460 3.966672 10.127800 5.892872 3.457354 12.037221 4.664455 3.442235 2.172716 2.188304 1.095397 8.983188 8.989988 10.794450 10.760800 6.108874 8.770571 10.982731 6.810644 12.376947 12.604919 4.789461 4.329714 2.509263 2.519239 0.000000 0.991574 6.056142 5.267788 5.456789 3.894388 3.920605 7.429737 6.066356 8.042530 3.287406 7.438422 5.654851 9.505729 4.398492 8.430670 10.261503 2.032671 9.749746 10.370143 11.676222 11.751365 12.359472 5.770178 6.085470 3.898938 3.384308 8.167779 6.519275 4.486879 8.241022 2.351105 2.446330 10.548223 10.064342 12.311506 12.449592 13.450356 0.000000 C21H16O 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 0 268.22409999999985 AuxInfo=1/0/N:22,21,20,19,12,14,18,15,6,4,11,17,16,8,10,13,5,7,2,9,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:38OC3C3CC3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s5;s8s9;s8;s9;s10s12;s7;s13;s1s10;s15s16;s13;s16;s19;s20s21;s4;s4;s6;s6;s11;s12;s14;s15;s17;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7964300 0.1523517 0.1293424 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= 13530 NPrTT= 69888 LenC2= 11708 LenP2D= 37911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -883.622763375611 -883.724254938146 -0.101491562535 -883.881542856587 -0.157287918441 -883.893783504872 -0.012240648285 -883.900251252681 -0.006467747809 -883.901765973168 -0.001514720487 -883.901794449915 -0.000028476747 -883.901801481574 -0.000007031658 -883.901851826733 -0.000050345159 -883.901852034893 -0.000000208160 -883.901851968348 0.000000066545 -883.901852299881 -0.000000331534 -883.901852312160 -0.000000012279 -883.901852313494 -0.000000001333 -883.901852313551 -0.000000000057 -883.901852313553 -0.000000000002 -883.901852314 16 8.793514335460e+02 -5.251223814024e+03 1.889809595788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 2818572288 MDV= 2310239826 LenX= 2310239826 LenY= 2310175881 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227740. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.51D+03 2.28D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.50D+02 2.53D+00. 114 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.67D+00 1.20D-01. 114 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 7.59D-04 1.86D-03. 85 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.00D-07 2.44D-05. 13 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.53D-11 3.71D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.71D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.202 4.704 245.864 7.626 -0.006 99.397 883.760 21.824 564.414 19.453 -0.570 162.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2827S Sat Sep 2 18:55:23 2017 -18.76005 -9.95002 -9.91754 -9.91610 -9.91362 -9.91223 -9.91131 -9.90934 -9.90905 -9.90842 -9.90498 -9.90474 -9.90432 -9.90424 -9.90329 -9.90322 -9.90300 -9.90274 -9.90085 -9.89993 -9.89972 -9.89915 -0.92311 -0.80996 -0.78840 -0.75368 -0.74024 -0.72503 -0.69645 -0.68023 -0.66371 -0.64755 -0.63994 -0.62163 -0.57773 -0.56200 -0.55800 -0.54428 -0.52015 -0.51211 -0.49027 -0.46353 -0.45478 -0.44886 -0.43685 -0.42654 -0.41272 -0.41091 -0.39709 -0.39365 -0.38478 -0.37908 -0.37703 -0.36291 -0.35624 -0.35426 -0.34661 -0.33767 -0.33084 -0.32592 -0.32394 -0.31253 -0.30609 -0.29721 -0.29206 -0.28949 -0.27844 -0.27637 -0.26822 -0.24976 -0.23505 -0.21900 -0.21822 -0.19627 -0.16924 -0.08109 -0.06281 -0.03258 -0.02429 0.00301 0.01753 0.04481 0.07084 0.09041 0.09253 0.09292 0.10080 0.10672 0.11559 0.11773 0.12260 0.12555 0.13026 0.13488 0.14280 0.14771 0.14976 0.15552 0.16474 0.16976 0.17646 0.18636 0.19334 0.20572 0.21343 0.21447 0.21827 0.22722 0.23118 0.23414 0.23757 0.24598 0.25552 0.25936 0.26586 0.27671 0.27932 0.28361 0.28749 0.29269 0.29573 0.29881 0.30620 0.31295 0.31864 0.32556 0.33006 0.33672 0.33934 0.34197 0.34668 0.35334 0.35553 0.35939 0.36619 0.36872 0.37448 0.37563 0.38090 0.38529 0.38988 0.39237 0.39388 0.39965 0.40191 0.40663 0.40975 0.41376 0.42637 0.43100 0.43509 0.44280 0.45060 0.46811 0.47707 0.48355 0.48910 0.50288 0.50876 0.51597 0.52056 0.52447 0.53074 0.53853 0.54266 0.55878 0.57638 0.59034 0.59380 0.59920 0.60289 0.61542 0.62339 0.62478 0.64235 0.65584 0.66269 0.66602 0.68616 0.69635 0.71155 0.72339 0.74625 0.77166 0.78805 0.79390 0.82922 0.84715 0.85664 0.86938 0.90284 0.91428 0.92917 0.93415 0.94603 0.95865 0.97186 0.97456 0.98584 0.99382 1.00365 1.01659 1.01837 1.02949 1.04012 1.07994 1.08175 1.09466 1.12319 1.13689 1.14796 1.17259 1.18372 1.18635 1.19851 1.20645 1.22574 1.22976 1.26081 1.26601 1.28777 1.29957 1.31861 1.33091 1.42356 1.44505 1.45309 1.50959 1.55622 1.63761 22.25972 22.44299 22.49639 22.54904 22.56421 22.58030 22.58941 22.61522 22.62779 22.64200 22.66754 22.68461 22.69362 22.71710 22.73368 22.76568 22.77704 22.78517 22.80659 22.83164 22.86544 41.47141 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 O C C 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 -0.460051 0.022617 -0.221481 -0.533792 0.181226 -0.536612 0.355837 0.657105 0.292976 0.379068 -0.744159 -0.496734 0.120819 -0.470081 -0.474642 0.423553 -0.507248 -0.489677 -0.340075 -0.441698 -0.263825 -0.253084 0.236432 0.233666 0.222865 0.267439 0.232681 0.241617 0.221065 0.244795 0.198692 0.208367 0.232421 0.221297 0.239945 0.226441 0.228359 0.343874 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 C C C C C C C C C C C C C C C C C C C C C -0.116177 0.022617 -0.221481 -0.063695 0.181226 -0.046309 0.355837 0.657105 0.292976 0.379068 -0.511477 -0.255117 0.120819 -0.249016 -0.229846 0.423553 -0.100189 -0.257256 -0.118777 -0.201752 -0.037385 -0.024724 0.00000 -7.45643778e-01 2.41549629e-01 -5.38372006e-01 4.49201854e+02 4.70414585e+00 2.45864255e+02 7.62568773e+00 -5.72623678e-03 9.93974288e+01 -2.5110 -0.0008 -0.0007 -0.0002 5.4157 6.8654 33.1887 49.9811 58.5221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0848 49.9613 58.5182 97.4856 112.7054 140.8308 158.2721 194.8960 206.4635 231.7941 254.8152 281.7693 287.1338 295.2824 342.5213 403.4883 418.9503 446.6240 455.3858 492.7091 507.3958 522.1145 535.8684 555.2406 565.4229 568.2889 609.4383 614.3279 637.0565 641.3957 708.1335 741.6880 757.3963 760.5083 771.3228 794.2282 805.3148 820.1715 824.3325 859.3873 863.5928 885.8852 896.8968 918.7976 941.1602 950.6877 954.1581 962.0008 974.3896 979.0795 989.8573 1004.0282 1017.5509 1034.7001 1045.8385 1086.5947 1125.1299 1139.1219 1157.1287 1159.6773 1178.2759 1183.6219 1195.9739 1209.1681 1213.0552 1232.2132 1239.0989 1243.0389 1250.7328 1273.9486 1281.4904 1323.4852 1342.8120 1370.2982 1392.2027 1405.2962 1405.9329 1411.3646 1435.6674 1451.1516 1461.1057 1465.5355 1470.1147 1473.1886 1486.8122 1509.2096 1552.9316 1582.6314 1607.7007 1619.8531 1625.7682 1631.5475 2925.9638 2983.4013 2985.8621 2997.9192 3029.3519 3062.4138 3112.4721 3119.6446 3121.4270 3131.2875 3139.8753 3141.8650 3146.0945 3152.0708 3165.0107 3547.2399 5.2858 4.3682 3.9133 4.4997 1.8828 4.0378 4.8434 3.6533 3.3847 2.4495 1.3444 4.1881 3.7752 4.8099 4.5761 4.1702 3.9361 5.1082 3.3792 4.8452 4.2743 5.0348 3.5162 2.8597 3.2142 4.9467 5.0695 6.1247 4.8425 5.5122 3.0977 5.3998 1.3172 1.7844 3.8443 1.9338 3.9251 1.6586 1.9628 1.8678 4.2160 1.7232 4.4685 2.3552 7.0222 3.2749 1.4010 1.5844 1.8103 1.3892 1.3724 2.0579 5.8753 2.9418 2.2102 2.3384 2.1465 1.1867 1.3536 1.4395 1.0867 1.2629 1.1083 1.7148 1.2094 1.8077 1.6093 1.4949 1.8172 1.7956 1.6992 3.1466 3.9022 3.1306 2.7859 2.7889 2.5637 2.0492 2.2674 1.5997 2.4825 1.5207 1.9338 1.1218 4.1184 3.8118 5.9535 9.0081 6.3315 6.9040 7.1914 8.1509 1.0590 1.0610 1.1017 1.0665 1.1003 1.0972 1.0866 1.0861 1.0858 1.0888 1.0954 1.0929 1.0981 1.0923 1.0990 1.0663 0.0034 0.0064 0.0079 0.0252 0.0141 0.0472 0.0715 0.0818 0.0850 0.0775 0.0514 0.1959 0.1834 0.2471 0.3163 0.4000 0.4070 0.6003 0.4129 0.6930 0.6483 0.8087 0.5949 0.5194 0.6054 0.9412 1.1094 1.3619 1.1579 1.3361 0.9152 1.7501 0.4452 0.6081 1.3475 0.7187 1.4998 0.6573 0.7858 0.8127 1.8525 0.7968 2.1178 1.1715 3.6648 1.7439 0.7515 0.8639 1.0127 0.7846 0.7923 1.2223 3.5842 1.8556 1.4243 1.6267 1.6010 0.9073 1.0678 1.1406 0.8889 1.0424 0.9340 1.4772 1.0485 1.6171 1.4558 1.3610 1.6749 1.7169 1.6441 3.2474 4.1457 3.4634 3.1814 3.2450 2.9857 2.4050 2.7536 1.9848 3.1225 1.9243 2.4624 1.4344 5.3640 5.1154 8.4592 13.2936 9.6420 10.6734 11.1990 12.7837 5.3420 5.5638 5.7869 5.6475 5.9494 6.0629 6.2019 6.2276 6.2330 6.2897 6.3629 6.3564 6.4037 6.3940 6.4864 7.9051 1.0717 4.3062 0.0483 1.5349 0.5523 2.6813 1.8607 3.5173 3.8099 45.3726 100.8710 7.6218 1.4906 3.1872 0.8084 2.6605 3.9387 3.3125 4.1408 1.4221 8.2651 1.8658 1.8089 0.7216 5.5963 1.3198 1.3178 0.3376 0.8797 13.8609 6.2645 0.7617 39.5250 16.4616 15.8008 5.9353 3.6127 6.8996 72.2840 31.4161 2.5130 1.8609 4.3019 36.1769 57.6432 2.8034 2.6831 5.8554 5.8231 1.8705 0.6130 0.5480 1.5060 1.0567 12.1583 4.1866 6.6059 0.3547 11.5093 26.4954 1.0211 7.3965 0.3994 5.9106 26.0185 2.5981 4.6050 3.6016 4.8775 3.6190 2.4676 0.0144 11.3703 10.0668 1.4544 6.0203 4.3137 16.7270 9.4228 0.5423 9.0649 6.7644 5.6770 7.1676 4.5627 13.6464 3.5122 14.9864 2.5640 4.9803 6.2866 15.8594 89.0861 22.2451 42.8253 43.2551 10.2166 13.3390 9.9270 0.1379 4.4705 8.0527 31.3565 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