Gaussian 09 GINC-KIMIK2065 CBGUSER 000223834 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,17,15,10,6,7,16,5,9,8,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s5;s5;s6;s7;s6;s7;s9;s3s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30491.inp" -scrdir="/scratch/" chk=000223834.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223834 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 8 9 8 16 37 5 6 7 8 9 10 11 13 12 14 15 16 24 18 25 19 26 20 27 21 28 17 29 17 30 22 31 23 32 22 33 23 34 35 36 1.4274 1.4009 1.1913 1.375 0.9885 1.5162 1.5198 1.519 1.5607 1.416 1.3841 1.4035 1.4022 1.4061 1.3999 1.3887 1.4113 1.0859 1.3969 1.0902 1.3952 1.0923 1.3981 1.0903 1.3993 1.0899 1.3991 1.0887 1.4057 1.09 1.3986 1.0892 1.3998 1.0895 1.3978 1.0897 1.3968 1.0892 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 5 5 5 6 6 7 4 4 9 4 4 11 4 4 12 1 1 2 1 1 5 5 5 16 6 6 18 7 7 19 6 6 20 7 7 21 9 9 17 3 3 10 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 1 3 4 4 4 4 4 4 5 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 37 6 7 8 7 8 8 9 10 10 11 13 13 12 14 14 2 4 4 5 15 15 16 24 24 18 25 25 19 26 26 20 27 27 21 28 28 17 29 29 10 17 17 16 30 30 22 31 31 23 32 32 22 33 33 23 34 34 20 35 35 21 36 36 107.9155 112.1179 109.0853 115.0563 101.2815 112.6093 111.7394 106.5105 108.8447 131.4379 119.6968 119.4275 120.8725 119.6574 118.4193 121.9484 119.6255 117.5961 109.5755 132.8279 112.3541 123.919 123.7232 116.7772 121.3955 121.825 120.0778 120.1372 119.7829 120.1476 119.8132 120.0361 119.9796 120.9185 119.1019 119.9728 120.7867 119.2386 116.8348 121.3589 121.8061 121.9968 114.6974 123.3055 119.6555 121.0547 119.289 120.2197 119.8011 119.9791 120.1308 119.8321 120.0364 120.3089 119.6487 120.0424 120.3282 119.6461 120.025 119.7537 120.1256 120.1207 119.7908 120.0383 120.17 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 37 37 6 6 7 7 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 10 10 4 4 9 9 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 1 1 5 5 5 5 24 24 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 9 9 29 29 3 3 10 10 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 9 9 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 2 4 5 15 10 17 9 10 9 10 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 1 2 1 2 1 15 1 15 16 24 16 24 18 25 18 25 20 27 20 27 19 26 19 26 21 28 21 28 17 29 17 29 3 17 3 17 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 16 30 16 30 15 30 15 30 20 35 20 35 21 36 21 36 18 35 18 35 19 36 19 36 -178.5798 1.6542 -0.952 178.3781 1.9857 -178.2113 119.03 -59.2664 -113.3211 68.3825 1.0819 -177.2144 91.6532 -85.9659 -37.3629 145.018 -157.1962 25.1847 -179.8758 1.0719 -54.0245 126.9232 68.7897 -110.2627 -1.663 178.6198 -117.6705 62.6123 118.9712 -60.7461 -0.1636 -179.4952 178.3662 -0.9654 178.8854 -0.5584 0.7415 -178.7023 -178.2152 2.3065 -0.5668 179.9549 178.2659 -1.8085 0.6523 -179.4221 -179.7444 -0.3873 -0.6694 178.6876 179.7677 0.2762 0.7265 -178.765 -178.8439 1.0136 0.4112 -179.7313 179.735 -0.0508 -0.8238 179.3904 0.1825 -179.7017 179.6626 -0.2215 0.1567 179.8651 -179.1988 0.5095 -0.3553 179.6605 179.7178 -0.2664 -0.2742 -179.9581 179.2252 -0.4587 0.3004 179.9934 -179.5564 0.1366 179.7106 0.0122 -0.4893 179.8123 0.1179 -179.8622 -179.9981 0.0217 0.2991 179.9549 -179.4086 0.2471 -0.0314 179.9487 179.9527 -0.0671 -0.241 -179.8963 179.4417 -0.2136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12474 LenP2D= 40709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.11D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00518 0.00713 0.01387 0.01476 0.01616 0.01752 0.01970 0.01980 0.02021 0.02025 0.02047 0.02052 0.02059 0.02084 0.02086 0.02093 0.02106 0.02108 0.02110 0.02113 0.02115 0.02117 0.02119 0.02121 0.02126 0.02129 0.02136 0.02166 0.02175 0.02199 0.03145 0.04577 0.06199 0.10257 0.13289 0.15575 0.15975 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16034 0.16048 0.16082 0.16245 0.20503 0.21977 0.21997 0.22002 0.22007 0.22367 0.23282 0.23465 0.23753 0.24287 0.24560 0.25099 0.25579 0.26231 0.27380 0.28461 0.29782 0.30329 0.31303 0.34550 0.34802 0.34815 0.34851 0.34878 0.34887 0.34909 0.34919 0.34952 0.34963 0.34973 0.35001 0.35286 0.37824 0.39413 0.40665 0.41568 0.41733 0.41793 0.41886 0.42216 0.43507 0.44809 0.45312 0.45457 0.45710 0.45836 0.45913 0.45946 0.46181 0.46652 0.46960 0.49206 0.49914 0.50862 0.99419 RFO step: Lambda=-2.49761114D-07. 1 2 3 0.00153691 0.00000109 0.00000000 0.00000058 0.00000016 0.00000016 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 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 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 2.71560 2.69936 2.33065 2.65943 1.86901 2.88637 2.91947 2.93126 2.96834 2.65825 2.65505 2.67925 2.67783 2.68279 2.67497 2.64691 2.68173 2.07298 2.66827 2.07079 2.66410 2.06935 2.66844 2.07093 2.67265 2.06837 2.66980 2.06530 2.67885 2.06612 2.67150 2.07075 2.67459 2.07023 2.67082 2.07030 2.66832 2.07063 2.07032 2.07052 1.87765 1.93887 1.92922 1.98896 1.76951 1.97183 1.94616 1.84625 1.90623 2.28766 2.08912 2.09059 2.11379 2.07542 2.07305 2.13109 2.07827 2.11572 1.90708 2.26019 1.95957 2.17250 2.15094 2.06118 2.10628 2.11565 2.10431 2.08857 2.09012 2.10233 2.08584 2.09494 2.10350 2.09915 2.08050 2.10136 2.09566 2.08616 2.04555 2.11820 2.11941 2.13921 2.02582 2.11816 2.10130 2.11298 2.06886 2.09850 2.08894 2.09574 2.09926 2.08813 2.09579 2.09970 2.08848 2.09501 2.09960 2.08737 2.09620 2.08493 2.09933 2.09891 2.08547 2.09873 2.09896 -3.07557 0.08507 -0.04382 3.07806 0.03538 -3.10655 2.12942 -0.99154 -1.91088 1.25135 0.06390 -3.05706 1.58762 -1.46475 -0.66453 2.56629 -2.74125 0.48957 -3.11786 0.06619 -0.89684 2.28722 1.23687 -1.86226 -0.09058 3.07212 -2.14384 1.01886 1.98930 -1.13118 -0.01709 -3.13926 3.10659 -0.01557 3.13105 0.00242 0.01189 -3.11674 -3.05466 0.10744 -0.00034 -3.12142 3.05589 -0.09482 0.00276 3.13524 -3.11235 0.01618 -0.01192 3.11661 3.11275 -0.02562 0.01374 -3.12463 -3.11393 0.02086 0.00585 3.14065 -3.14143 0.00052 -0.01288 3.12907 -0.00002 -3.13565 3.12105 -0.01458 0.00261 3.13842 -3.12586 0.00995 -0.00486 3.13346 -3.13744 0.00089 -0.00629 3.14123 3.13209 -0.00357 0.00692 3.13810 -3.12787 0.00331 3.13177 0.00033 -0.01016 3.14158 -0.00203 -3.13729 3.13358 -0.00168 0.00499 3.13991 -3.13080 0.00413 0.00446 3.13972 -3.13385 0.00141 -0.00316 -3.13808 3.13247 -0.00245 0.00013 -0.00017 0.00011 -0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00006 0.00004 -0.00007 0.00004 -0.00001 0.00001 -0.00005 0.00002 0.00005 0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00007 -0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00008 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 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0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00024 0.00016 -0.00004 -0.00013 -0.00004 0.00009 0.00085 0.00074 0.00057 0.00047 0.00018 0.00007 -0.00151 -0.00146 -0.00119 -0.00114 -0.00092 -0.00087 -0.00044 -0.00076 -0.00014 -0.00046 -0.00011 -0.00043 -0.00020 -0.00030 -0.00120 -0.00129 -0.00078 -0.00088 -0.00010 -0.00001 -0.00001 0.00008 0.00009 0.00020 -0.00003 0.00009 0.00010 0.00037 0.00007 0.00034 -0.00008 -0.00031 -0.00002 -0.00025 -0.00031 -0.00025 0.00000 0.00006 0.00044 0.00027 0.00012 -0.00005 0.00002 0.00003 -0.00008 -0.00006 0.00011 -0.00002 0.00000 -0.00013 -0.00002 -0.00011 -0.00029 -0.00038 -0.00006 -0.00006 -0.00012 -0.00012 -0.00009 -0.00011 0.00013 0.00011 -0.00019 -0.00019 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00011 -0.00010 0.00002 0.00003 -0.00009 0.00010 0.00000 0.00019 -0.00001 0.00011 -0.00001 0.00011 0.00015 -0.00005 0.00017 -0.00003 0.00013 0.00001 0.00013 0.00001 0.00004 -0.00027 0.00007 -0.00012 -0.00003 0.00002 -0.00016 0.00025 0.00023 0.00009 -0.00011 0.00010 0.00000 0.00002 -0.00009 0.00000 0.00013 0.00009 -0.00006 0.00005 -0.00001 0.00003 0.00005 0.00000 0.00003 0.00007 -0.00002 0.00003 0.00000 0.00004 0.00008 0.00002 0.00008 0.00002 0.00000 0.00002 0.00004 0.00002 0.00003 0.00003 0.00000 0.00005 0.00078 -0.00062 -0.00004 -0.00032 0.00042 -0.00021 -0.00008 0.00009 0.00000 -0.00029 0.00035 -0.00007 -0.00007 -0.00005 0.00013 0.00013 -0.00005 -0.00009 0.00014 -0.00006 -0.00008 0.00011 0.00015 -0.00026 0.00008 -0.00012 0.00004 -0.00006 0.00003 0.00003 0.00002 -0.00005 0.00003 -0.00007 0.00001 0.00006 0.00008 -0.00003 -0.00005 -0.00004 0.00017 -0.00013 0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00026 0.00028 -0.00013 -0.00017 -0.00004 0.00008 0.00104 0.00082 0.00076 0.00053 0.00024 0.00002 -0.00202 -0.00184 -0.00157 -0.00139 -0.00138 -0.00120 -0.00081 -0.00106 -0.00055 -0.00079 -0.00036 -0.00061 -0.00032 -0.00029 -0.00138 -0.00136 -0.00110 -0.00108 -0.00009 -0.00005 0.00011 0.00015 0.00014 0.00026 -0.00011 0.00002 0.00016 0.00039 0.00001 0.00024 -0.00015 -0.00034 0.00004 -0.00015 -0.00023 -0.00021 0.00000 0.00003 0.00036 0.00017 0.00011 -0.00007 -0.00005 -0.00001 -0.00009 -0.00006 0.00014 0.00002 0.00002 -0.00010 -0.00001 -0.00008 -0.00025 -0.00031 -0.00007 -0.00005 -0.00009 -0.00008 -0.00009 -0.00012 0.00010 0.00007 -0.00017 -0.00018 0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00008 -0.00011 0.00004 0.00001 -0.00003 0.00011 0.00003 0.00018 0.00002 0.00012 0.00000 0.00010 0.00008 -0.00006 0.00011 -0.00003 0.00010 0.00000 0.00012 0.00002 2.71563 2.69909 2.33071 2.65931 1.86899 2.88639 2.91930 2.93151 2.96857 2.65834 2.65494 2.67934 2.67782 2.68281 2.67488 2.64691 2.68186 2.07307 2.66822 2.07084 2.66408 2.06939 2.66850 2.07093 2.67268 2.06844 2.66977 2.06533 2.67885 2.06616 2.67157 2.07077 2.67468 2.07025 2.67082 2.07032 2.66836 2.07065 2.07035 2.07055 1.87765 1.93892 1.92999 1.98834 1.76947 1.97151 1.94659 1.84604 1.90615 2.28775 2.08912 2.09030 2.11414 2.07535 2.07299 2.13104 2.07840 2.11585 1.90703 2.26011 1.95971 2.17244 2.15086 2.06128 2.10643 2.11540 2.10439 2.08845 2.09016 2.10227 2.08587 2.09498 2.10352 2.09910 2.08053 2.10129 2.09567 2.08622 2.04563 2.11817 2.11936 2.13917 2.02599 2.11803 2.10133 2.11296 2.06884 2.09846 2.08896 2.09575 2.09925 2.08810 2.09582 2.09971 2.08845 2.09502 2.09961 2.08732 2.09624 2.08493 2.09934 2.09890 2.08547 2.09874 2.09896 -3.07531 0.08535 -0.04395 3.07789 0.03535 -3.10647 2.13046 -0.99073 -1.91012 1.25188 0.06414 -3.05704 1.58560 -1.46659 -0.66611 2.56490 -2.74263 0.48837 -3.11868 0.06513 -0.89738 2.28643 1.23651 -1.86286 -0.09090 3.07183 -2.14522 1.01750 1.98820 -1.13226 -0.01719 -3.13931 3.10670 -0.01542 3.13119 0.00268 0.01178 -3.11673 -3.05450 0.10784 -0.00033 -3.12118 3.05574 -0.09516 0.00281 3.13509 -3.11258 0.01598 -0.01192 3.11664 3.11310 -0.02545 0.01386 -3.12470 -3.11397 0.02085 0.00576 3.14059 -3.14129 0.00054 -0.01285 3.12897 -0.00003 -3.13572 3.12080 -0.01489 0.00254 3.13837 -3.12595 0.00988 -0.00495 3.13334 -3.13734 0.00096 -0.00646 3.14105 3.13211 -0.00357 0.00692 3.13812 -3.12791 0.00330 3.13169 0.00022 -0.01012 3.14159 -0.00206 -3.13718 3.13361 -0.00151 0.00501 3.14003 -3.13080 0.00423 0.00454 3.13966 -3.13374 0.00138 -0.00306 -3.13808 3.13259 -0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000026 0.008393 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.054140e-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 1 1 2 3 3 4 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 8 9 8 16 37 5 6 7 8 9 10 11 13 12 14 15 16 24 18 25 19 26 20 27 21 28 17 29 17 30 22 31 23 32 22 33 23 34 35 36 1.437 1.4284 1.2333 1.4073 0.989 1.5274 1.5449 1.5512 1.5708 1.4067 1.405 1.4178 1.417 1.4197 1.4155 1.4007 1.4191 1.097 1.412 1.0958 1.4098 1.0951 1.4121 1.0959 1.4143 1.0945 1.4128 1.0929 1.4176 1.0933 1.4137 1.0958 1.4153 1.0955 1.4133 1.0956 1.412 1.0957 1.0956 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 16 5 5 5 6 6 7 4 4 9 4 4 11 4 4 12 1 1 2 1 1 5 5 5 16 6 6 18 7 7 19 6 6 20 7 7 21 9 9 17 3 3 10 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 1 3 4 4 4 4 4 4 5 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 37 6 7 8 7 8 8 9 10 10 11 13 13 12 14 14 2 4 4 5 15 15 16 24 24 18 25 25 19 26 26 20 27 27 21 28 28 17 29 29 10 17 17 16 30 30 22 31 31 23 32 32 22 33 33 23 34 34 20 35 35 21 36 36 107.5814 111.0891 110.536 113.9591 101.3852 112.9773 111.507 105.7824 109.2191 131.0732 119.6977 119.7822 121.1112 118.913 118.7772 122.1026 119.0763 121.2218 109.2678 129.4995 112.275 124.475 123.2399 118.0967 120.681 121.218 120.5684 119.6661 119.7552 120.4545 119.5099 120.0313 120.5217 120.2725 119.2038 120.3989 120.0725 119.5283 117.2016 121.3638 121.4334 122.5675 116.0709 121.3616 120.3957 121.0648 118.537 120.235 119.6872 120.0769 120.2785 119.6409 120.0797 120.3037 119.661 120.0351 120.2983 119.5974 120.1035 119.4578 120.2828 120.2584 119.4888 120.2483 120.2618 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 37 37 6 6 7 7 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 10 10 4 4 9 9 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 1 1 5 5 5 5 24 24 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 9 9 29 29 3 3 10 10 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 9 9 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 2 4 5 15 10 17 9 10 9 10 9 10 11 13 11 13 11 13 12 14 12 14 12 14 1 2 1 2 1 2 1 15 1 15 16 24 16 24 18 25 18 25 20 27 20 27 19 26 19 26 21 28 21 28 17 29 17 29 3 17 3 17 22 31 22 31 23 32 23 32 22 33 22 33 23 34 23 34 16 30 16 30 15 30 15 30 20 35 20 35 21 36 21 36 18 35 18 35 19 36 19 -176.2173 4.874 -2.5109 176.3597 2.0273 -177.9923 122.0066 -56.8113 -109.4853 71.6968 3.6613 -175.1566 90.9637 -83.9239 -38.075 147.0374 -157.0621 28.0503 -178.6404 3.7927 -51.3849 131.0482 70.8675 -106.6994 -5.1898 176.0197 -122.8331 58.3763 113.9786 -64.8119 -0.9794 -179.8662 177.9947 -0.8921 179.396 0.1387 0.681 -178.5762 -175.0192 6.1559 -0.0192 -178.8441 175.0895 -5.4328 0.1584 179.6361 -178.3247 0.9271 -0.6829 178.5688 178.3472 -1.4681 0.7874 -179.0279 -178.4149 1.1954 0.3354 179.9457 -179.9909 0.0297 -0.7379 179.2828 -0.0009 -179.6593 178.823 -0.8355 0.1495 179.8181 -179.0984 0.5703 -0.2786 179.534 -179.7619 0.0508 -0.3606 179.9793 179.4557 -0.2044 0.3962 179.7998 -179.2138 0.1898 179.4372 0.0187 -0.5822 179.9993 -0.1165 -179.7536 179.5407 -0.0965 0.2858 179.9036 -179.3814 0.2364 0.2554 179.8927 -179.5565 0.0808 -0.1811 -179.7988 179.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.03814 0.21349 1.17431 0.81408 0.74859 0.53973 0.91715 0.77909 0.94952 0.06338 0.24112 0.09223 1.17441 0.81395 0.77402 0.30136 0.91554 0.82021 0.81524 -0.04438 0.19551 -0.06197 1.17431 0.81410 0.74834 0.56159 0.94615 0.79141 0.90260 0.14889 0.24416 0.02663 1.17438 0.81409 0.75451 0.52625 0.80419 0.91112 0.90869 0.21459 -0.02800 0.16963 1.17438 0.81409 0.75470 0.52824 0.93560 0.89728 0.79115 0.16394 0.00234 0.19011 1.17438 0.81408 0.75513 0.52405 0.79809 0.92896 0.89488 0.16740 0.13541 0.04622 1.17438 0.81409 0.75407 0.52431 0.91662 0.91102 0.79629 -0.00086 0.13695 0.22772 1.17439 0.81412 0.75533 0.53157 0.80553 0.92520 0.89065 0.20439 0.10268 0.04525 1.17439 0.81412 0.75556 0.53233 0.91615 0.91329 0.79064 0.03120 0.12816 0.18661 0.51608 0.23105 0.51803 0.21895 0.51498 0.21478 0.51889 0.23453 0.51737 0.22181 0.51263 0.22332 0.51148 0.22571 0.51927 0.24814 0.51858 0.24720 0.51839 0.24883 0.51916 0.24863 0.51886 0.24560 0.51895 0.24648 0.48418 0.15877 -0.5263 -0.1580 4.6760 4.7082 -129.2874 -121.1811 -133.7924 0.5661 -5.6506 3.2827 -1.2005 6.9059 -5.7054 0.5661 -5.6506 3.2827 -21.3474 -10.3532 67.0537 -38.4149 10.3468 -26.6507 19.8202 -13.9961 4.2355 8.1491 -3776.5911 -2726.5952 -1510.9817 -8.1687 -196.7785 102.1456 135.5178 9.0301 31.9094 -1082.8213 -879.0330 -750.6331 -13.1982 -43.2558 54.8080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,17,15,10,6,7,16,5,9,8,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s5;s5;s6;s7;s6;s7;s9;s3s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328850 0.000000 5.598747 7.322096 0.000000 2.454002 2.540264 5.136603 0.000000 2.354254 3.612380 3.733495 1.527402 0.000000 3.583259 3.173834 5.589801 1.544915 2.524929 0.000000 3.435045 3.104386 5.778215 1.551158 2.581331 2.581435 0.000000 1.437032 1.233327 6.094730 1.570779 2.397401 2.575548 2.489744 0.000000 1.428438 3.481650 4.175635 2.392963 1.406687 3.508210 3.449065 2.312052 0.000000 3.667843 4.988598 2.478804 2.669621 1.404991 3.239155 3.417179 3.790024 2.431268 0.000000 4.882608 4.407424 5.764211 2.563755 3.372716 1.417796 2.989315 3.865598 4.609147 3.611988 0.000000 4.341893 3.186283 7.140375 2.557694 3.888379 3.068345 1.419672 3.112163 4.673525 4.754546 3.274909 0.000000 3.796394 3.281557 6.237426 2.580138 3.326089 1.417044 3.837739 2.935572 3.928456 4.089413 2.441488 4.175816 0.000000 4.022151 4.238878 5.396559 2.596844 2.931538 3.761474 1.415535 3.495821 3.733377 3.395893 3.966966 2.443855 5.067824 0.000000 2.503484 4.770034 3.705573 3.741600 2.469967 4.750528 4.712704 3.663078 1.400684 2.871010 5.759478 6.003822 5.062175 4.725600 0.000000 4.191920 5.959202 1.407310 3.904231 2.421964 4.536495 4.674882 4.728299 2.770444 1.419109 4.975736 6.061283 5.173653 4.443800 2.456057 0.000000 3.751690 5.875941 2.396580 4.322961 2.818720 5.158519 5.205124 4.684849 2.401477 2.473331 5.895804 6.589489 5.589998 5.009820 1.412796 1.417587 0.000000 6.021197 5.418801 6.539890 3.866892 4.578542 2.457656 4.377013 5.012274 5.758413 4.663811 1.411990 4.467939 2.821108 5.356288 6.830525 5.917074 6.883973 0.000000 5.495202 4.355919 8.003284 3.863732 5.037049 4.416536 2.455973 4.374158 5.805073 5.762824 4.377743 1.409779 5.559057 2.822260 7.059388 7.021262 7.585589 5.485473 0.000000 5.179529 4.549039 6.962521 3.877443 4.544982 2.456508 4.994356 4.334920 5.230204 5.043878 2.819776 5.163324 1.412079 6.215522 6.254969 6.086110 6.625542 2.441567 6.466042 0.000000 5.250517 5.178708 6.498937 3.892850 4.345183 4.925589 2.455623 4.658415 5.083418 4.708541 4.918015 2.821249 6.259373 1.414303 6.014791 5.687841 6.266968 6.231095 2.442225 7.335671 0.000000 6.150205 5.483435 7.102877 4.386894 5.066244 2.844896 5.218723 5.207357 6.023840 5.292009 2.450008 5.291694 2.450617 6.342163 7.050411 6.419802 7.213023 1.413696 6.441740 1.413337 7.330441 0.000000 5.886350 5.233743 7.729678 4.393322 5.227370 5.196171 2.842964 5.022256 5.982222 5.749674 5.094130 2.450047 6.470405 2.451334 7.070961 6.868747 7.453771 6.291369 1.415334 7.448620 1.412015 7.378508 0.000000 4.533183 5.481459 2.756414 2.975551 2.179499 3.192370 3.471319 4.367470 3.431081 1.096976 3.110275 4.676652 4.194402 3.441015 3.967896 2.197935 3.470496 4.063876 5.594527 4.944324 4.614451 4.893992 5.573533 0.000000 5.199887 4.816208 5.641212 2.757755 3.486131 2.179196 2.646523 4.213743 4.824327 3.557158 1.095816 2.959988 3.435768 3.340140 5.943059 4.946349 5.975811 2.174935 3.816139 3.915445 4.118348 3.440475 4.324452 2.888238 0.000000 4.436602 2.811141 7.663641 2.736243 4.236671 2.824504 2.178565 3.043042 4.953386 5.205817 3.141663 1.095055 3.649139 3.435470 6.342831 6.539042 7.021660 4.128744 2.175286 4.524901 3.916206 4.734108 3.441881 5.143483 3.155235 0.000000 3.212654 2.808842 6.471078 2.795224 3.409508 2.185104 4.173016 2.564062 3.600267 4.381296 3.440072 4.565034 1.095887 5.382391 4.679392 5.292928 5.425577 3.916894 5.968774 2.169105 6.617918 3.437106 6.870936 4.736146 4.349186 4.026490 0.000000 3.879364 4.679264 4.465319 2.812508 2.535107 4.056511 2.180478 3.723179 3.255022 2.734831 4.336903 3.439495 5.297802 1.094533 3.997471 3.554717 4.104354 5.708625 3.916720 6.469116 2.173507 6.647937 3.438535 2.943504 3.770707 4.344679 5.548384 0.000000 2.788885 5.109791 4.586447 4.566820 3.458583 5.601324 5.519507 4.155718 2.179418 3.963800 6.711985 6.735289 5.761379 5.543978 1.092910 3.454709 2.191100 7.767319 7.769757 6.963413 6.768083 7.882457 7.791032 5.060643 6.941922 7.028160 5.205506 4.852148 0.000000 4.675240 6.881514 2.576346 5.415710 3.911466 6.220926 6.268112 5.715181 3.407714 3.448626 6.925346 7.660860 6.585708 5.977784 2.187583 2.164677 1.093346 7.855651 8.619068 7.559725 7.169293 8.147280 8.410745 4.354384 6.995386 8.110864 6.381717 5.010765 2.546935 0.000000 6.999677 6.389754 6.969107 4.736127 5.392178 3.446776 5.010933 5.982038 6.656691 5.289731 2.174186 5.016154 3.916876 5.837500 7.687702 6.519278 7.612135 1.095796 5.828378 3.436850 6.548634 2.179914 6.548081 4.513794 2.498585 4.766854 5.012668 6.210648 8.668776 8.551509 0.000000 6.312470 4.855001 9.050322 4.728626 6.011754 5.083760 3.445264 5.102695 6.752703 6.775311 4.978352 2.171471 6.096297 3.917738 8.045839 8.064991 8.624527 5.910009 1.095520 6.876309 3.436913 6.801489 2.181191 6.569076 4.493621 2.499650 6.513247 5.012185 8.722105 9.669512 6.184308 0.000000 5.676182 5.039974 7.663165 4.751596 5.341496 3.445327 5.950512 4.951602 5.829458 5.877763 3.915303 6.089720 2.173784 7.195535 6.760003 6.790588 7.192451 3.436403 7.404848 1.095556 8.340251 2.178944 8.436920 5.872823 5.010938 5.369059 2.488939 7.420084 7.353423 8.062849 4.345528 7.761439 0.000000 5.929838 6.126205 6.562179 4.770071 4.957630 5.856163 3.444311 5.531920 5.621931 5.122787 5.805712 3.916948 7.202653 2.175240 6.357665 5.904950 6.469963 7.103170 3.437802 8.283875 1.095729 8.247350 2.178630 5.032859 4.944357 5.011872 7.546432 2.494933 7.081718 7.262789 7.354488 4.346459 9.296640 0.000000 7.194836 6.486112 7.887123 5.482227 6.117656 3.940458 6.282532 6.270251 7.060499 6.252156 3.443642 6.281904 3.443883 7.388050 8.031151 7.315024 8.134200 2.181932 7.366276 2.181347 8.330669 1.095568 8.325497 5.795696 4.345828 5.680488 4.340327 7.694478 8.849688 9.021869 2.515329 7.642744 2.513755 9.237146 0.000000 6.911523 6.208767 8.615315 5.488904 6.293167 6.257317 3.938636 6.072013 7.022036 6.753911 6.068323 3.443095 7.526029 3.445008 8.063654 7.826612 8.416898 7.195157 2.183125 8.459799 2.180279 8.321406 1.095672 6.535226 5.246533 4.347244 7.937778 4.343189 8.755929 9.336849 7.351445 2.516360 9.449085 2.513760 9.226808 0.000000 6.042451 7.526857 0.989039 5.167549 3.931363 5.444766 5.698021 6.324624 4.661035 2.542075 5.376376 6.988665 6.184274 5.323662 4.438651 1.990069 3.242763 6.058429 7.798869 6.787524 6.352932 6.733187 7.526014 2.398904 5.171271 7.517587 6.580772 4.485687 5.399418 3.550031 6.356383 8.817348 7.554589 6.427074 7.465765 8.382988 0.000000 0.2962485 0.2496327 0.1962236 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= 251 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12430 LenP2D= 40480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.38D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.530310229403 -994.501146996427 0.029163232976 -994.741145789308 -0.239998792881 -994.815852973460 -0.074707184152 -994.892308827658 -0.076455854198 -994.896600309673 -0.004291482016 -994.897227806244 -0.000627496570 -994.897363015260 -0.000135209016 -994.897392555617 -0.000029540357 -994.897478690413 -0.000086134796 -994.897484329978 -0.000005639565 -994.897482610432 0.000001719546 -994.897484764385 -0.000002153953 -994.897484818225 -0.000000053840 -994.897484819906 -0.000000001681 -994.897484819932 -0.000000000026 -994.897484819957 -0.000000000025 -994.897484819951 0.000000000006 -994.897484820 18 9.910841794865e+02 -5.985600642550e+03 2.165961091210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07057995e-01 -6.21676076e-02 1.83969039e+00 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 8 8 8 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 0.005934043 0.001370132 -0.005627555 -0.058441686 -0.000349938 -0.043919598 0.011480227 -0.000910873 0.024950307 0.008390113 -0.001057737 -0.004043287 0.001829716 0.001664712 -0.018440157 -0.002596782 0.002892253 -0.004939584 0.001388049 -0.001450800 0.000158273 0.041327409 -0.001924104 0.031825406 -0.003109078 0.000331684 0.010546708 0.005610724 -0.000296317 0.001564466 0.000371741 0.004823959 0.004596787 -0.004527839 -0.006124305 -0.004244194 0.002614272 -0.002215772 -0.005175915 0.007585001 0.001715021 0.002333867 0.002575238 -0.000005145 -0.005858033 -0.001287076 0.000085905 -0.002071903 0.003718901 0.000080464 -0.001925996 -0.003496642 0.000626853 0.009313842 -0.009358488 -0.000092178 -0.003101816 0.001267715 -0.008680067 -0.005742342 0.004516883 0.007810317 0.004504823 -0.004713068 -0.008831534 0.003852029 -0.005420176 0.009195799 0.002576575 -0.003065549 -0.000297836 0.006518810 -0.000789584 0.003467522 0.000951345 -0.000541296 -0.001580418 -0.000587556 0.001340239 0.000631794 -0.003392662 0.002633810 -0.001153604 0.000233970 0.001263983 -0.000143108 -0.002524752 0.001635493 -0.000149461 0.001854229 -0.002015866 0.000198453 0.004049126 -0.003959959 0.000216340 -0.001112427 -0.000129010 -0.003513974 -0.002011839 0.001996724 0.003505101 0.002045598 -0.002318668 -0.003885525 0.001664977 -0.002350644 0.004069092 0.001095927 0.000641131 -0.000022706 0.000082552 0.058441686 0.009811241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.908044940153 -994.908100315530 -0.000055375378 -994.908100008362 0.000000307169 -994.908207634874 -0.000107626512 -994.908209823744 -0.000002188870 -994.908207123786 0.000002699958 -994.908211187671 -0.000004063884 -994.908211363830 -0.000000176160 -994.908211364260 -0.000000000430 -994.908211364494 -0.000000000234 -994.908211364539 -0.000000000045 -994.908211365 11 9.899945413589e+02 -5.942075921246e+03 2.144862276143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826144 -18.804029 -18.778681 -10.041976 -9.983909 -9.973759 -9.963471 -9.937670 -9.933331 -9.931980 -9.929806 -9.928538 -9.922631 -9.915846 -9.915083 -9.914798 -9.914514 -9.914477 -9.914018 -9.913707 -9.913514 -9.912626 -9.910396 -1.027924 -0.981790 -0.965623 -0.812436 -0.790967 -0.782585 -0.750709 -0.699202 -0.688286 -0.686176 -0.682498 -0.679960 -0.651207 -0.587215 -0.580632 -0.561669 -0.553286 -0.552218 -0.533249 -0.523820 -0.505209 -0.484260 -0.480025 -0.452165 -0.446993 -0.430356 -0.419637 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3.193823 2.884863 3.118936 2.987524 2.938371 2.942563 5.103065 5.208342 5.435668 57.407967 57.405051 57.405911 57.397508 57.407958 57.407512 57.406846 57.408725 57.405406 57.403496 57.398638 57.399648 57.399724 57.397213 57.398666 57.401171 57.400197 57.384211 57.382311 57.390531 105.846431 105.843291 105.838577 9.899945413589D+02 PT4736.600S Sun Dec 3 03:16:20 2017 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 O O O 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 -0.210712 -0.118353 -0.423539 -0.177650 0.303607 0.469563 0.375168 0.062586 0.129626 -0.583957 -0.404643 -0.343232 -0.396726 -0.393779 -0.319194 0.296127 -0.358190 -0.249444 -0.251830 -0.238604 -0.254589 -0.249099 -0.242471 0.252866 0.263028 0.270236 0.246576 0.260820 0.264050 0.262808 0.232589 0.234213 0.232777 0.232213 0.235538 0.234570 0.357051 0.00000 -9.97376 -9.96347 -9.93767 -9.93333 -9.93198 -9.92981 -9.92854 -9.92263 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82614 -18.80403 -18.77868 -10.04198 -9.98391 -9.97376 -9.96347 -9.93767 -9.93333 -9.93198 -9.92981 -9.92854 -9.92263 -9.91585 -9.91508 -9.91480 -9.91451 -9.91448 -9.91402 -9.91371 -9.91351 -9.91263 -9.91040 -1.02792 -0.98179 -0.96562 -0.81244 -0.79097 -0.78258 -0.75071 -0.69920 -0.68829 -0.68618 -0.68250 -0.67996 -0.65121 -0.58722 -0.58063 -0.56167 -0.55329 -0.55222 -0.53325 -0.52382 -0.50521 -0.48426 -0.48002 -0.45216 -0.44699 -0.43036 -0.41964 -0.41668 -0.41142 -0.40525 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85916 0.95883 0.90521 1.00901 1.24435 1.15075 0.17578 0.46007 0.32079 1.13254 0.85908 0.98131 0.85359 1.16978 1.00952 1.19486 0.30083 0.35098 0.30322 1.13231 0.85944 0.94861 0.89993 1.16307 1.31702 0.97387 0.39500 0.53015 0.21115 1.17427 0.81363 0.71136 0.73419 0.88596 0.88690 0.84539 -0.06695 0.10375 0.06784 1.17430 0.81377 0.74269 0.44310 0.88623 0.80663 0.92307 -0.16779 0.23390 -0.14496 1.17440 0.81386 0.74988 0.43664 0.80593 0.88000 0.89245 0.08508 -0.14297 -0.13941 1.17439 0.81382 0.74773 0.44484 0.90372 0.86853 0.80714 -0.19251 -0.10854 0.18211 1.17467 0.81371 0.79911 0.32168 0.78897 0.72056 0.90820 0.09478 0.16107 0.13034 1.17436 0.81385 0.76479 0.36732 0.92278 0.85394 0.78537 -0.10959 0.20158 0.08540 1.17427 0.81400 0.73802 0.58657 0.90393 0.81286 0.93134 0.06905 0.25985 0.26188 1.17437 0.81400 0.75066 0.55936 0.79968 0.93431 0.88567 0.18903 0.13940 0.15347 1.17437 0.81398 0.75310 0.55237 0.90723 0.92401 0.78488 0.10031 0.11543 0.21391 1.17437 0.81399 0.75089 0.57314 0.80326 0.90410 0.91026 0.22008 0.03650 0.19739 1.17438 0.81398 0.75158 0.56901 0.93853 0.89415 0.78412 0.20640 0.02683 0.21761 1.17434 0.81410 0.74870 0.54992 0.91009 0.77714 0.94291 0.06345 0.24214 0.09456 1.17445 0.81399 0.77162 0.32678 0.90939 0.81419 0.80359 -0.04493 0.20099 -0.05517 1.17434 0.81412 0.74881 0.56908 0.94455 0.78538 0.89426 0.14370 0.24624 0.02592 1.17441 0.81412 0.75423 0.53686 0.79707 0.90534 0.90362 0.22161 -0.03103 0.16828 1.17441 0.81412 0.75462 0.53775 0.93216 0.89400 0.78003 0.15929 -0.00529 0.20414 1.17441 0.81411 0.75505 0.53437 0.79032 0.92534 0.88918 0.17596 0.12924 0.04677 1.17441 0.81412 0.75399 0.53511 0.91154 0.90938 0.78503 0.00069 0.12932 0.23353 1.17442 0.81415 0.75533 0.54256 0.79609 0.92174 0.88437 0.20735 0.10050 0.04877 1.17442 0.81415 0.75555 0.54385 0.91001 0.91291 0.77821 0.02658 0.12341 0.20120 0.51130 0.24172 0.51509 0.22595 0.51322 0.21836 0.51586 0.24339 0.51494 0.23144 0.51032 0.22810 0.50998 0.23039 0.51607 0.25503 0.51566 0.25367 0.51549 0.25513 0.51588 0.25564 0.51557 0.25257 0.51561 0.25322 0.48435 0.15839 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 O O O 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 -0.216410 -0.155710 -0.430541 -0.156339 0.289059 0.444155 0.358750 0.086891 0.140204 -0.551762 -0.399951 -0.339606 -0.383974 -0.376589 -0.317353 0.285090 -0.346408 -0.244502 -0.245233 -0.234749 -0.247121 -0.245278 -0.240297 0.246979 0.258951 0.268425 0.240748 0.253625 0.261583 0.259633 0.228904 0.230672 0.229377 0.228482 0.231868 0.231168 0.357259 0.00000 -9.89405924e-02 -7.70725380e-02 1.82941082e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2515 -0.1959 4.6499 4.6608 -129.3906 -120.6165 -134.8763 0.4944 -6.9034 2.3915 -1.0962 7.6780 -6.5818 0.4944 -6.9034 2.3915 -17.8597 -9.8972 67.5164 -39.2943 13.4972 -27.8090 20.3122 -18.0443 4.8795 7.6653 -3801.5386 -2834.0267 -1530.6425 -19.6448 -228.0069 85.5373 158.7491 -16.5671 46.7362 -1114.4357 -899.8681 -784.0889 -12.1057 -49.9840 47.4934 0 -994.9082114 9.666E-9 5.331E-5 -0.8149633,5.7083984,-4.8934351,0.36754,-5.1324934,1.7780539 C01 [X(C20H14O3)] -0.0989406 -0.0770725 1.8294108 @ 0.000252237 0.000007851 0.000088129 -0.000078300 -0.000013224 -0.000074871 -0.000049056 0.000000190 -0.000009977 0.000065553 -0.000115461 0.000065715 0.000040275 0.000078516 0.000125208 -0.000044396 0.000006475 -0.000115832 0.000004774 0.000090988 0.000051558 -0.000020842 0.000029173 0.000047698 -0.000161842 0.000017258 -0.000199368 -0.000086135 0.000026555 -0.000147145 -0.000003408 -0.000051963 0.000051403 -0.000019109 -0.000007049 -0.000011240 -0.000001752 -0.000000258 0.000027855 -0.000009350 -0.000052892 -0.000018388 0.000012138 -0.000003671 0.000068488 0.000125942 0.000002343 0.000095206 -0.000053993 0.000003161 -0.000034378 0.000001161 0.000052609 -0.000004717 -0.000001237 -0.000035424 -0.000009337 -0.000006784 -0.000011481 0.000014559 -0.000021791 0.000001760 0.000003389 0.000015577 -0.000027372 -0.000033864 0.000006011 0.000018740 0.000003535 0.000001132 -0.000007158 0.000052725 -0.000011788 0.000019199 -0.000010177 -0.000004175 -0.000009386 -0.000009018 0.000002975 0.000005046 -0.000011979 0.000026593 -0.000010985 0.000006596 0.000017444 0.000007756 0.000000263 0.000017993 0.000008750 0.000007323 0.000001097 -0.000008143 0.000002457 -0.000009020 -0.000007233 -0.000013408 0.000008303 -0.000003664 -0.000017626 0.000003376 -0.000001961 0.000012660 -0.000005225 -0.000013057 -0.000008271 -0.000011117 0.000002851 0.000005043 -0.000003258 0.000001162 -0.000000216 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,17,15,10,6,7,16,5,9,8,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s5;s5;s6;s7;s6;s7;s9;s3s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000223834 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,17,15,10,6,7,16,5,9,8,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s5;s5;s6;s7;s6;s7;s9;s3s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31125.inp" -scrdir="/scratch/" chk=000223834-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 000223834 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000076 0.063565 0.019534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.647274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.3108904629 258 608 258 79 79 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 37 37 37 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,17,15,10,6,7,16,5,9,8,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s5;s5;s6;s7;s6;s7;s9;s3s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328850 0.000000 5.598748 7.322097 0.000000 2.454002 2.540263 5.136603 0.000000 2.354254 3.612380 3.733496 1.527402 0.000000 3.583260 3.173834 5.589802 1.544915 2.524930 0.000000 3.435046 3.104386 5.778216 1.551158 2.581331 2.581435 0.000000 1.437032 1.233327 6.094730 1.570778 2.397401 2.575548 2.489745 0.000000 1.428439 3.481651 4.175635 2.392962 1.406687 3.508211 3.449066 2.312052 0.000000 3.667844 4.988598 2.478804 2.669621 1.404991 3.239155 3.417180 3.790023 2.431268 0.000000 4.882608 4.407424 5.764211 2.563755 3.372716 1.417795 2.989315 3.865597 4.609147 3.611988 0.000000 4.341893 3.186283 7.140375 2.557694 3.888379 3.068346 1.419671 3.112163 4.673525 4.754546 3.274910 0.000000 3.796395 3.281557 6.237427 2.580137 3.326090 1.417044 3.837739 2.935571 3.928456 4.089414 2.441487 4.175816 0.000000 4.022151 4.238878 5.396559 2.596844 2.931538 3.761474 1.415534 3.495821 3.733378 3.395893 3.966966 2.443854 5.067823 0.000000 2.503485 4.770035 3.705573 3.741600 2.469967 4.750529 4.712705 3.663077 1.400684 2.871010 5.759478 6.003822 5.062176 4.725600 0.000000 4.191921 5.959203 1.407310 3.904231 2.421964 4.536496 4.674882 4.728298 2.770444 1.419109 4.975736 6.061282 5.173653 4.443800 2.456057 0.000000 3.751691 5.875941 2.396581 4.322960 2.818720 5.158519 5.205124 4.684848 2.401477 2.473330 5.895803 6.589489 5.589998 5.009820 1.412795 1.417587 0.000000 6.021197 5.418802 6.539890 3.866893 4.578542 2.457656 4.377013 5.012274 5.758413 4.663811 1.411991 4.467940 2.821108 5.356288 6.830525 5.917074 6.883973 0.000000 5.495202 4.355919 8.003285 3.863733 5.037049 4.416537 2.455973 4.374159 5.805074 5.762825 4.377744 1.409779 5.559056 2.822260 7.059388 7.021262 7.585589 5.485474 0.000000 5.179529 4.549039 6.962521 3.877443 4.544982 2.456507 4.994355 4.334920 5.230204 5.043878 2.819775 5.163323 1.412078 6.215521 6.254970 6.086110 6.625542 2.441566 6.466042 0.000000 5.250517 5.178708 6.498937 3.892850 4.345183 4.925589 2.455622 4.658415 5.083418 4.708541 4.918015 2.821248 6.259372 1.414304 6.014791 5.687841 6.266968 6.231095 2.442226 7.335671 0.000000 6.150205 5.483435 7.102877 4.386894 5.066244 2.844896 5.218723 5.207357 6.023840 5.292009 2.450008 5.291694 2.450616 6.342162 7.050411 6.419802 7.213022 1.413696 6.441740 1.413336 7.330441 0.000000 5.886349 5.233743 7.729679 4.393322 5.227370 5.196170 2.842963 5.022256 5.982222 5.749674 5.094130 2.450046 6.470405 2.451334 7.070961 6.868747 7.453771 6.291370 1.415334 7.448619 1.412015 7.378508 0.000000 4.533184 5.481459 2.756415 2.975552 2.179500 3.192370 3.471319 4.367470 3.431082 1.096977 3.110275 4.676652 4.194402 3.441014 3.967897 2.197935 3.470496 4.063876 5.594527 4.944324 4.614451 4.893992 5.573533 0.000000 5.199887 4.816208 5.641213 2.757755 3.486131 2.179195 2.646522 4.213743 4.824327 3.557159 1.095816 2.959988 3.435767 3.340140 5.943059 4.946349 5.975811 2.174935 3.816139 3.915445 4.118348 3.440475 4.324452 2.888238 0.000000 4.436603 2.811140 7.663642 2.736244 4.236672 2.824504 2.178565 3.043043 4.953387 5.205818 3.141662 1.095056 3.649138 3.435471 6.342832 6.539042 7.021660 4.128745 2.175287 4.524900 3.916206 4.734108 3.441881 5.143484 3.155234 0.000000 3.212654 2.808842 6.471078 2.795223 3.409508 2.185104 4.173016 2.564061 3.600267 4.381296 3.440071 4.565034 1.095887 5.382390 4.679392 5.292928 5.425576 3.916894 5.968775 2.169105 6.617917 3.437105 6.870935 4.736145 4.349186 4.026490 0.000000 3.879364 4.679265 4.465319 2.812508 2.535107 4.056512 2.180479 3.723179 3.255023 2.734832 4.336904 3.439495 5.297803 1.094534 3.997471 3.554717 4.104353 5.708626 3.916721 6.469116 2.173507 6.647938 3.438536 2.943504 3.770708 4.344680 5.548384 0.000000 2.788886 5.109791 4.586447 4.566819 3.458583 5.601324 5.519507 4.155718 2.179418 3.963800 6.711985 6.735288 5.761379 5.543978 1.092910 3.454709 2.191100 7.767319 7.769757 6.963413 6.768083 7.882456 7.791031 5.060643 6.941922 7.028160 5.205506 4.852148 0.000000 4.675240 6.881515 2.576346 5.415710 3.911465 6.220926 6.268112 5.715181 3.407713 3.448625 6.925346 7.660860 6.585708 5.977784 2.187583 2.164676 1.093346 7.855650 8.619068 7.559725 7.169293 8.147279 8.410744 4.354384 6.995385 8.110865 6.381716 5.010764 2.546935 0.000000 6.999677 6.389754 6.969107 4.736127 5.392177 3.446775 5.010933 5.982038 6.656691 5.289732 2.174186 5.016154 3.916876 5.837499 7.687702 6.519278 7.612134 1.095796 5.828378 3.436850 6.548634 2.179915 6.548081 4.513794 2.498585 4.766854 5.012668 6.210649 8.668776 8.551508 0.000000 6.312469 4.855000 9.050323 4.728626 6.011754 5.083760 3.445263 5.102695 6.752703 6.775311 4.978352 2.171471 6.096296 3.917737 8.045839 8.064991 8.624526 5.910009 1.095519 6.876308 3.436912 6.801489 2.181191 6.569075 4.493621 2.499650 6.513247 5.012185 8.722104 9.669512 6.184308 0.000000 5.676182 5.039974 7.663165 4.751596 5.341496 3.445327 5.950512 4.951601 5.829458 5.877763 3.915302 6.089720 2.173784 7.195535 6.760003 6.790588 7.192450 3.436403 7.404848 1.095556 8.340251 2.178944 8.436920 5.872823 5.010938 5.369058 2.488939 7.420085 7.353423 8.062848 4.345528 7.761439 0.000000 5.929838 6.126205 6.562179 4.770071 4.957630 5.856163 3.444311 5.531919 5.621932 5.122787 5.805712 3.916947 7.202653 2.175240 6.357665 5.904950 6.469963 7.103170 3.437801 8.283874 1.095729 8.247350 2.178630 5.032859 4.944357 5.011872 7.546431 2.494933 7.081718 7.262789 7.354487 4.346458 9.296639 0.000000 7.194836 6.486112 7.887122 5.482227 6.117656 3.940458 6.282531 6.270250 7.060499 6.252156 3.443642 6.281904 3.443882 7.388050 8.031151 7.315024 8.134200 2.181931 7.366276 2.181347 8.330669 1.095568 8.325497 5.795695 4.345828 5.680488 4.340327 7.694478 8.849688 9.021868 2.515329 7.642744 2.513755 9.237146 0.000000 6.911522 6.208766 8.615316 5.488905 6.293167 6.257318 3.938636 6.072014 7.022036 6.753912 6.068324 3.443094 7.526029 3.445008 8.063654 7.826612 8.416898 7.195158 2.183125 8.459799 2.180279 8.321407 1.095673 6.535226 5.246533 4.347245 7.937778 4.343189 8.755929 9.336849 7.351445 2.516360 9.449085 2.513759 9.226808 0.000000 6.042452 7.526858 0.989039 5.167549 3.931364 5.444767 5.698021 6.324623 4.661035 2.542075 5.376376 6.988665 6.184274 5.323662 4.438651 1.990069 3.242764 6.058429 7.798869 6.787524 6.352933 6.733187 7.526014 2.398904 5.171272 7.517587 6.580772 4.485687 5.399418 3.550031 6.356382 8.817348 7.554589 6.427074 7.465765 8.382989 0.000000 C20H14O3 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,13,12,14,17,15,10,6,7,16,5,9,8,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:37OO1OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s1s5;s5;s6;s7;s6;s7;s9;s3s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2962485 0.2496326 0.1962236 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= 13861 NPrTT= 72156 LenC2= 12430 LenP2D= 40480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.38D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.554465324392 -994.463136464874 0.091328859517 -994.736978223440 -0.273841758566 -994.800286217969 -0.063307994529 -994.900992546019 -0.100706328050 -994.906873943209 -0.005881397190 -994.907905190774 -0.001031247566 -994.908151818818 -0.000246628043 -994.908192110339 -0.000040291522 -994.908142100270 0.000050010070 -994.908146605021 -0.000004504751 -994.908144326409 0.000002278612 -994.908147111411 -0.000002785001 -994.908147221416 -0.000000110005 -994.908147225228 -0.000000003813 -994.908147225320 -0.000000000092 -994.908147225374 -0.000000000054 -994.908147225409 -0.000000000035 -994.908147225 18 9.899948826491e+02 -5.942076552643e+03 2.144862632305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 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= 810000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.70D+02 9.73D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.24D+02 1.63D+00. 111 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.34D-01 7.30D-02. 111 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.15D-04 1.49D-03. 93 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.30D-07 2.59D-05. 20 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.24D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.65D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.674 -6.888 211.838 3.337 10.159 190.613 453.925 -29.461 367.624 -3.308 33.406 421.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5977.200S Sun Dec 3 03:41:27 2017 -18.82615 -18.80402 -18.77868 -10.04198 -9.98391 -9.97376 -9.96346 -9.93766 -9.93333 -9.93197 -9.92980 -9.92854 -9.92262 -9.91585 -9.91508 -9.91480 -9.91451 -9.91447 -9.91401 -9.91370 -9.91351 -9.91261 -9.91038 -1.02793 -0.98179 -0.96562 -0.81243 -0.79096 -0.78258 -0.75070 -0.69920 -0.68829 -0.68617 -0.68250 -0.67996 -0.65120 -0.58721 -0.58063 -0.56167 -0.55328 -0.55222 -0.53325 -0.52382 -0.50521 -0.48426 -0.48002 -0.45216 -0.44699 -0.43036 -0.41964 -0.41667 -0.41142 -0.40525 -0.40126 -0.38933 -0.38713 -0.38251 -0.37991 -0.37849 -0.37179 -0.36729 -0.35343 -0.33708 -0.33062 -0.32790 -0.32505 -0.32114 -0.31490 -0.31302 -0.30616 -0.30307 -0.27548 -0.25075 -0.24769 -0.23799 -0.23276 -0.23164 -0.22237 -0.20079 -0.07714 -0.06252 -0.05212 -0.04888 -0.04084 -0.03819 -0.02476 0.01958 0.05799 0.06855 0.07928 0.08294 0.08641 0.09371 0.09475 0.11946 0.12334 0.12587 0.12800 0.13157 0.13283 0.13840 0.14310 0.14616 0.15353 0.15589 0.15998 0.17743 0.17786 0.19282 0.20685 0.21007 0.21381 0.21711 0.22858 0.23281 0.23742 0.24200 0.24711 0.25314 0.25512 0.25969 0.26118 0.27524 0.28246 0.28556 0.29091 0.30033 0.30816 0.31124 0.31674 0.32394 0.32581 0.33629 0.33897 0.34372 0.34853 0.35216 0.35666 0.36095 0.36464 0.36695 0.37055 0.38372 0.38486 0.38768 0.39332 0.39795 0.40266 0.40663 0.41300 0.41538 0.41661 0.42255 0.42606 0.43457 0.45525 0.45713 0.47382 0.47506 0.47925 0.48519 0.49177 0.50464 0.50688 0.51207 0.52247 0.53807 0.53944 0.54438 0.56126 0.56243 0.58292 0.59582 0.61032 0.61338 0.62194 0.62863 0.62993 0.64255 0.65200 0.65865 0.66832 0.68405 0.69035 0.70002 0.70623 0.71451 0.71942 0.75153 0.77097 0.78445 0.80134 0.82441 0.82896 0.85055 0.86399 0.87787 0.90095 0.90922 0.91247 0.92211 0.93331 0.93873 0.94337 0.95153 0.95866 0.97076 0.98985 1.00034 1.00879 1.02707 1.04111 1.06293 1.08142 1.08735 1.10232 1.13247 1.14908 1.16646 1.16965 1.19330 1.20483 1.23050 1.28430 1.30737 1.32268 1.36853 1.39460 1.40384 1.44375 1.51546 1.52478 1.69226 1.74584 1.79228 22.25584 22.37494 22.38451 22.46408 22.51453 22.54645 22.55348 22.55974 22.57500 22.58887 22.63914 22.65533 22.66636 22.67623 22.68634 22.69795 22.75351 22.76206 22.77785 22.78948 41.49991 41.53636 41.55889 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 O O O 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 -0.216340 -0.155730 -0.430542 -0.156252 0.289309 0.444246 0.358746 0.086900 0.139771 -0.551533 -0.399885 -0.339571 -0.383857 -0.376631 -0.317321 0.284994 -0.346283 -0.244627 -0.245231 -0.234796 -0.247098 -0.245252 -0.240337 0.246828 0.258867 0.268443 0.240668 0.253591 0.261547 0.259592 0.228956 0.230669 0.229394 0.228458 0.231866 0.231185 0.357256 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 O O O C C C C C C C C C C C C C C C C C C C C -0.216340 -0.155730 -0.073287 -0.156252 0.289309 0.444246 0.358746 0.086900 0.139771 -0.304706 -0.141018 -0.071128 -0.143189 -0.123041 -0.055774 0.284994 -0.086691 -0.015671 -0.014562 -0.005402 -0.018640 -0.013386 -0.009152 0.00000 3.79538530e-02 2.44677450e-01 -1.81688106e+00 2.40674041e+02 -6.88750399e+00 2.11837812e+02 3.33698957e+00 1.01588233e+01 1.90613040e+02 -11.0336 -8.3564 -0.0008 -0.0006 0.0002 4.8623 21.5899 37.2248 46.2396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5192 37.1804 46.2199 51.1527 72.9392 79.4228 130.9302 178.8684 196.5373 222.1491 235.3813 257.6563 273.1771 296.6984 326.2447 331.0459 376.4612 399.2105 402.7483 404.6168 427.6867 443.9469 485.1554 505.8205 540.7810 580.1953 609.3976 613.4782 615.5600 620.0554 652.2922 681.9518 696.8002 701.6572 703.6039 726.4600 746.7014 769.3424 787.1295 824.2665 847.7436 852.7955 854.1101 859.0302 876.5583 908.9882 923.3954 933.2521 945.5963 970.8273 977.8060 982.4054 989.6179 990.9742 996.6167 996.6657 1001.1914 1028.5114 1030.7746 1086.1381 1090.9415 1101.9148 1119.0631 1152.1640 1174.2529 1174.5456 1183.3786 1187.3106 1196.1604 1197.3526 1200.8939 1256.9385 1295.5428 1321.7758 1326.8541 1374.6529 1380.6986 1407.0846 1432.0066 1437.7238 1444.2281 1471.5640 1480.6338 1482.2616 1588.3379 1592.4585 1607.6239 1609.6999 1621.2408 1623.7324 1721.6102 3124.1543 3126.4197 3126.9666 3129.5302 3136.3297 3140.3844 3148.9295 3149.7343 3156.9340 3165.8652 3167.9885 3168.3439 3187.1877 3587.6760 3.7795 4.4970 4.8788 6.3944 5.1588 5.0598 9.6188 7.2844 5.2421 5.9719 4.6463 5.2079 5.8419 5.9255 5.3765 1.1335 6.4223 2.8063 3.3141 4.2729 5.7071 3.5833 3.7051 3.8099 5.2875 7.4178 6.3643 5.6032 6.4597 5.2646 6.8377 7.3976 5.3488 2.0218 1.8141 3.4601 2.4803 2.0221 4.0157 1.4203 1.4325 1.3613 4.1662 1.4087 5.4888 4.2814 1.6212 1.5972 1.3502 3.4057 1.4071 1.4195 5.0406 5.9192 1.7084 1.5990 2.2995 2.3689 2.1799 1.6974 1.6303 1.8307 1.8881 1.4736 1.0517 1.0522 2.9874 2.3627 1.1776 1.1792 2.9381 2.0281 2.5190 1.3891 1.3272 6.5834 8.5922 5.9267 2.3523 2.2600 3.8229 3.0573 2.1488 2.1743 5.9878 6.2245 5.9577 6.1158 7.9133 7.2311 12.7818 1.0851 1.0907 1.0861 1.0876 1.0882 1.0920 1.0924 1.0963 1.0957 1.1015 1.1012 1.0889 1.0977 1.0662 0.0010 0.0037 0.0061 0.0099 0.0162 0.0188 0.0972 0.1373 0.1193 0.1736 0.1517 0.2037 0.2569 0.3073 0.3372 0.0732 0.5363 0.2635 0.3167 0.4122 0.6151 0.4161 0.5138 0.5743 0.9110 1.4712 1.3925 1.2425 1.4421 1.1925 1.7141 2.0270 1.5301 0.5865 0.5291 1.0759 0.8148 0.7052 1.4659 0.5686 0.6066 0.5833 1.7907 0.6125 2.4848 2.0842 0.8145 0.8196 0.7113 1.8912 0.7927 0.8072 2.9085 3.4248 0.9998 0.9358 1.3581 1.4764 1.3647 1.1798 1.1432 1.3096 1.3931 1.1525 0.8544 0.8552 2.4648 1.9624 0.9927 0.9960 2.4964 1.8878 2.4910 1.4299 1.3767 7.3297 9.6505 6.9136 2.8420 2.7524 4.6980 3.9007 2.7755 2.8146 8.9002 9.3001 9.0718 9.3367 12.2547 11.2327 22.3209 6.2399 6.2814 6.2573 6.2760 6.3068 6.3454 6.3821 6.4081 6.4341 6.5049 6.5115 6.4404 6.5700 8.0855 0.0561 0.0860 0.0715 0.2095 0.1107 0.9651 2.6279 0.1084 2.0128 0.6613 1.2127 0.7300 2.7156 0.7567 2.7645 130.0587 0.7242 0.0583 1.8606 3.7018 5.7935 12.1524 7.4613 4.0839 17.5745 11.8171 12.4351 0.5702 0.7670 0.4763 24.1927 0.3582 6.4496 32.0316 45.8307 17.6357 69.3471 39.9875 7.2801 37.9026 12.4015 12.6063 17.8167 7.8818 143.3236 0.4355 3.4799 29.0556 0.1601 14.2022 1.8781 2.9845 21.4460 1.1007 25.0382 22.7362 57.5584 5.2862 13.5921 1.5185 8.9175 30.0094 165.1231 86.5020 0.1001 0.0751 56.3206 1.0706 4.4522 0.8152 0.8105 12.8626 0.1352 1.2703 0.2280 0.4766 0.0579 33.5711 6.6277 5.6685 109.5692 105.9042 27.0901 24.7554 1.1541 0.5774 7.5333 6.2095 1.4352 28.9582 261.6816 3.5030 4.4346 1.1968 0.2158 5.6197 15.1697 20.3813 27.5843 20.3887 23.4352 18.3261 2.3955 3.3574 39.7409 8 8 8 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 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