Gaussian 09 GINC-KIMIK2034 CBGUSER 000036535 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:12,21,11,9,7,18,19,15,16,10,8,20,17,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s4s6;s7;s4s9;s4;s11;s1s2s5;s5;s14;s14;;s15s17;s16s17;s3s17;s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18407.inp" -scrdir="/scratch/" chk=000036535.chk nprocshared=4 mem=7GB #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 000036535 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 6 13 13 20 8 10 11 13 14 36 7 8 22 9 23 24 25 26 10 27 28 29 30 12 31 32 33 34 35 15 16 18 37 19 38 18 19 20 39 40 21 41 42 43 1.4234 1.3734 1.225 1.2471 1.4683 1.4695 1.4627 1.3814 1.4136 1.0172 1.5255 1.5314 1.0986 1.523 1.0978 1.0964 1.0993 1.0957 1.5298 1.0975 1.0959 1.0947 1.0979 1.5147 1.0975 1.0972 1.0954 1.0942 1.0959 1.3857 1.3857 1.395 1.0804 1.3949 1.0865 1.3948 1.395 1.4542 1.0857 1.0868 1.5248 1.093 1.0931 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 8 8 10 13 13 14 1 1 1 7 7 8 6 6 6 9 9 23 4 4 4 6 6 25 7 7 7 10 10 27 4 4 4 9 9 29 4 4 4 12 12 31 11 11 11 33 33 34 1 1 2 5 5 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 3 3 17 20 20 20 41 41 42 1 4 4 4 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 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 13 10 11 11 14 36 36 7 8 22 8 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 2 5 5 15 16 16 18 37 37 19 38 38 19 20 20 17 39 39 17 40 40 17 21 21 41 42 43 42 43 43 116.3683 111.2037 110.5041 110.4996 128.0065 116.1662 115.8273 108.5381 109.7347 108.8264 111.1416 108.4095 110.1361 110.529 109.823 110.1179 109.961 110.4782 105.8287 111.2217 111.1563 108.7111 109.737 109.9525 105.918 111.2204 109.4902 109.6763 109.6339 109.7689 106.9542 111.1904 111.43 110.9405 105.955 109.637 107.502 111.4908 111.7388 109.0752 109.8001 107.4989 107.043 111.7726 112.5615 109.549 108.8814 107.2792 106.5307 123.2177 109.038 127.7443 119.3709 119.3173 121.3118 119.3487 124.8538 115.7976 119.3486 121.2396 119.4118 120.0029 120.0147 119.9824 119.993 117.6732 122.3338 119.9951 118.6329 121.372 121.4562 118.2695 120.2743 110.2449 110.2437 109.0777 111.2551 107.9743 107.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 14 14 36 36 13 13 36 36 1 1 1 8 8 8 22 22 22 1 1 1 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 37 37 14 14 38 38 19 19 20 20 18 18 20 20 18 18 19 19 3 3 3 17 17 17 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 6 6 6 13 13 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 7 8 22 2 5 6 25 26 6 25 26 9 29 30 9 29 30 12 31 32 12 31 32 1 2 1 2 15 16 15 16 9 23 24 9 23 24 9 23 24 4 25 26 4 25 26 4 25 26 10 27 28 10 27 28 10 27 28 4 29 30 4 29 30 4 29 30 33 34 35 33 34 35 33 34 35 18 37 18 37 19 38 19 38 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 3 21 3 21 41 42 43 41 42 43 178.8078 -59.5612 61.0168 -30.0115 149.9616 58.8961 -63.7009 -179.905 -178.0028 59.4001 -56.8039 -58.9307 -176.8922 63.364 177.9657 60.0042 -59.7396 174.8888 -61.8187 56.3287 -61.602 61.6906 179.838 179.9917 -0.0368 -0.0263 179.9453 0.008 -179.9956 -179.9741 0.0223 173.2164 51.7179 -64.4387 52.4512 -69.0472 174.7962 -68.7277 169.7738 53.6172 -175.8277 -52.4159 63.7029 -55.77 67.6418 -176.2393 64.391 -172.1973 -56.0784 -52.5438 68.7739 -174.1564 68.873 -169.8092 -52.7395 -174.6775 -53.3598 63.7099 55.8894 177.1143 -67.1568 -65.3443 55.8806 171.6095 177.448 -61.3272 54.4018 -48.0917 74.8165 -166.8579 -172.481 -49.5728 68.7529 71.4069 -165.6849 -47.3592 -179.9848 0.0128 0.0188 -179.9835 179.9943 -0.0046 -0.0093 179.9918 -0.0166 -179.9954 179.9855 0.0067 -0.0023 179.9925 179.9966 -0.0086 0.0053 179.983 -179.9463 0.0314 0.0043 -179.9904 179.9558 -0.0388 179.9699 0.0004 0.0183 -179.9512 -118.358 118.4224 0.0391 61.6124 -61.6071 -179.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11627 LenP2D= 36281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00431 0.00625 0.00640 0.00715 0.00894 0.00984 0.01160 0.01371 0.01578 0.01668 0.01807 0.01906 0.01923 0.02047 0.02133 0.02155 0.02157 0.02181 0.02208 0.02223 0.02271 0.02424 0.03214 0.03467 0.04256 0.04298 0.04560 0.04766 0.04963 0.05041 0.05562 0.05629 0.05682 0.05802 0.05983 0.06150 0.06586 0.06645 0.07011 0.07299 0.07734 0.07833 0.08101 0.08894 0.09007 0.09099 0.09286 0.09585 0.12179 0.12952 0.13830 0.14890 0.14998 0.15996 0.16000 0.16000 0.16001 0.16004 0.16012 0.16038 0.16066 0.16202 0.16438 0.16823 0.18370 0.20979 0.22007 0.22939 0.23213 0.23411 0.24131 0.24605 0.24905 0.25018 0.25050 0.25258 0.26803 0.28274 0.28890 0.29206 0.29567 0.29867 0.31200 0.33653 0.33809 0.33895 0.33935 0.33959 0.33981 0.34014 0.34103 0.34127 0.34163 0.34168 0.34236 0.34288 0.34340 0.34385 0.34438 0.34477 0.34561 0.34676 0.35190 0.35216 0.35292 0.35398 0.36676 0.37187 0.37939 0.39500 0.42414 0.43279 0.44831 0.45812 0.46281 0.46638 0.48062 0.49369 0.50949 0.53982 0.84383 0.92923 RFO step: Lambda=-3.30002034D-08. 1 2 3 0.00160739 0.00000113 0.00000000 0.00000067 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.82956 2.65284 2.37228 2.39742 2.80188 2.80489 2.80966 2.62978 2.67285 1.93280 2.89370 2.91232 2.08811 2.92355 2.09393 2.08788 2.12028 2.08656 2.91589 2.09108 2.09021 2.08504 2.12346 2.90974 2.11952 2.09115 2.08649 2.08740 2.08883 2.68626 2.69298 2.65927 2.06279 2.64695 2.07374 2.68460 2.68943 2.83084 2.06972 2.06920 2.88487 2.09011 2.09000 2.07943 2.03172 1.93718 1.94765 1.98642 2.23310 1.99954 2.05054 1.85746 1.90734 1.89257 1.94537 1.95395 1.90554 1.90780 1.89639 1.92458 1.91742 1.93959 1.87742 1.91209 1.96031 1.89984 1.89200 1.90916 1.88989 1.93883 1.91726 1.91708 1.89647 1.91425 1.87886 1.92960 1.89995 1.93785 1.91094 1.90893 1.87564 1.97958 1.94236 1.86634 1.91186 1.89678 1.86215 1.92216 1.96260 1.91903 1.89085 1.89409 1.87324 2.18445 1.87404 2.22469 2.14762 2.04825 2.08732 2.08266 2.08575 2.11477 2.09964 2.08966 2.09388 2.06418 2.14729 2.07172 2.12345 2.06440 2.09534 2.10913 2.11428 2.05977 2.10737 2.10130 2.07451 1.93861 1.93959 1.90184 1.87499 1.90399 1.90422 2.71727 -1.46313 0.61232 0.00620 -3.12964 1.06304 -1.04057 -3.13323 -2.98446 1.19511 -0.89755 -1.05188 3.13156 1.07019 3.01678 0.91703 -1.14435 2.91399 -1.20399 0.82340 -1.16013 1.00508 3.03247 3.14037 0.00471 0.00340 -3.13227 0.00280 -3.13857 3.13966 -0.00171 3.03161 0.93926 -1.11438 0.95351 -1.13884 3.09071 -1.18661 3.00422 0.95058 -3.07133 -0.92666 1.13067 -1.02319 1.12148 -3.10438 1.14447 -2.99404 -0.93671 -0.92895 1.16982 -3.04990 1.15042 -3.03400 -0.97053 -3.05714 -0.95837 1.10510 0.98257 3.07573 -1.15648 -1.12848 0.96468 3.01566 3.10517 -1.08485 0.96613 -0.92225 1.18840 -3.00863 -3.10396 -0.99331 1.09284 1.15090 -3.02163 -0.93548 3.14122 -0.00208 -0.00059 3.13929 3.14133 0.00062 -0.00006 -3.14076 0.00068 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0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00012 0.00001 0.00000 -0.00008 -0.00001 -0.00062 -0.00061 -0.00065 -0.00074 -0.00070 -0.00003 -0.00004 0.00001 -0.00029 -0.00030 -0.00024 -0.00005 -0.00005 -0.00004 0.00006 0.00006 0.00007 0.00020 0.00004 0.00012 0.00005 -0.00010 -0.00002 -0.00070 -0.00066 -0.00031 -0.00027 -0.00043 -0.00038 -0.00083 -0.00078 0.00000 0.00001 0.00002 0.00002 0.00004 0.00005 0.00013 0.00014 0.00015 -0.00003 -0.00002 -0.00006 0.00006 0.00007 0.00003 -0.00006 -0.00005 -0.00009 -0.00014 -0.00016 -0.00018 -0.00014 -0.00016 -0.00018 -0.00013 -0.00015 -0.00017 0.00015 0.00011 0.00014 0.00017 0.00012 0.00016 0.00017 0.00012 0.00016 -0.00037 -0.00038 -0.00037 -0.00018 -0.00020 -0.00019 -0.00030 -0.00031 -0.00030 0.00020 0.00031 0.00014 0.00026 -0.00015 -0.00023 -0.00011 -0.00018 -0.00007 -0.00011 -0.00018 -0.00023 -0.00001 -0.00004 0.00007 0.00003 -0.00005 -0.00001 0.00000 0.00005 0.00009 0.00012 0.00004 0.00007 -0.00013 0.00005 -0.00008 0.00010 0.00080 0.00076 0.00069 0.00062 0.00058 0.00051 2.82948 2.65294 2.37223 2.39742 2.80195 2.80491 2.80969 2.62976 2.67289 1.93281 2.89374 2.91232 2.08810 2.92358 2.09394 2.08788 2.12024 2.08659 2.91588 2.09110 2.09020 2.08506 2.12343 2.90970 2.11949 2.09116 2.08649 2.08742 2.08884 2.68628 2.69298 2.65931 2.06279 2.64696 2.07374 2.68460 2.68945 2.83087 2.06972 2.06920 2.88487 2.09013 2.09000 2.07944 2.03175 1.93718 1.94771 1.98621 2.23318 1.99950 2.05050 1.85758 1.90727 1.89265 1.94536 1.95388 1.90551 1.90778 1.89641 1.92457 1.91741 1.93963 1.87741 1.91212 1.96031 1.89984 1.89199 1.90918 1.88984 1.93879 1.91726 1.91709 1.89647 1.91429 1.87884 1.92956 1.89992 1.93786 1.91097 1.90896 1.87564 1.97944 1.94230 1.86642 1.91186 1.89686 1.86220 1.92217 1.96260 1.91904 1.89083 1.89408 1.87324 2.18442 1.87401 2.22473 2.14759 2.04825 2.08734 2.08265 2.08581 2.11473 2.09963 2.08964 2.09392 2.06420 2.14729 2.07169 2.12342 2.06439 2.09537 2.10912 2.11431 2.05975 2.10739 2.10130 2.07450 1.93856 1.93971 1.90185 1.87500 1.90392 1.90421 2.71664 -1.46375 0.61168 0.00546 -3.13034 1.06301 -1.04062 -3.13322 -2.98475 1.19481 -0.89779 -1.05193 3.13151 1.07015 3.01683 0.91709 -1.14427 2.91418 -1.20394 0.82352 -1.16008 1.00498 3.03245 3.13967 0.00405 0.00308 -3.13254 0.00237 -3.13895 3.13883 -0.00249 3.03161 0.93927 -1.11436 0.95354 -1.13880 3.09076 -1.18649 3.00436 0.95074 -3.07136 -0.92668 1.13061 -1.02313 1.12155 -3.10435 1.14441 -2.99409 -0.93680 -0.92909 1.16966 -3.05008 1.15028 -3.03415 -0.97071 -3.05727 -0.95852 1.10493 0.98272 3.07584 -1.15633 -1.12831 0.96481 3.01582 3.10534 -1.08473 0.96629 -0.92262 1.18802 -3.00900 -3.10415 -0.99350 1.09266 1.15060 -3.02194 -0.93578 3.14142 -0.00177 -0.00045 3.13955 3.14117 0.00039 -0.00016 -3.14095 0.00062 3.14154 -3.13935 0.00157 0.00062 -3.14076 3.14140 0.00002 -0.00017 -3.14108 3.14076 -0.00015 -0.00046 3.14093 -3.14142 -0.00003 -3.13946 0.00268 0.00147 -3.13958 -2.09248 2.10426 0.00535 1.04857 -1.03788 -3.13678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.006012 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.992161e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 17 18 19 20 21 21 21 6 13 13 20 8 10 11 13 14 36 7 8 22 9 23 24 25 26 10 27 28 29 30 12 31 32 33 34 35 15 16 18 37 19 38 18 19 20 39 40 21 41 42 43 1.4973 1.4038 1.2554 1.2687 1.4827 1.4843 1.4868 1.3916 1.4144 1.0228 1.5313 1.5411 1.105 1.5471 1.1081 1.1049 1.122 1.1042 1.543 1.1066 1.1061 1.1034 1.1237 1.5398 1.1216 1.1066 1.1041 1.1046 1.1054 1.4215 1.4251 1.4072 1.0916 1.4007 1.0974 1.4206 1.4232 1.498 1.0953 1.095 1.5266 1.106 1.106 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 6 8 8 10 13 13 14 1 1 1 7 7 8 6 6 6 9 9 23 4 4 4 6 6 25 7 7 7 10 10 27 4 4 4 9 9 29 4 4 4 12 12 31 11 11 11 33 33 34 1 1 2 5 5 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 3 3 17 20 20 20 41 41 42 1 4 4 4 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 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 13 10 11 11 14 36 36 7 8 22 8 22 22 9 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 2 5 5 15 16 16 18 37 37 19 38 38 19 20 20 17 39 39 17 40 40 17 21 21 41 42 43 42 43 43 116.4092 110.9925 111.5923 113.8137 127.9471 114.5652 117.4872 106.4247 109.2827 108.4362 111.4617 111.9531 109.1796 109.3092 108.6553 110.2705 109.8601 111.1303 107.5681 109.5548 112.3176 108.8527 108.4034 109.3866 108.2827 111.0865 109.8507 109.8409 108.6599 109.6782 107.651 110.5581 108.859 111.0304 109.4886 109.3737 107.4665 113.4217 111.2891 106.9332 109.5416 108.6774 106.6932 110.1318 112.4486 109.952 108.3374 108.5232 107.3288 125.1595 107.3744 127.4652 123.0494 117.3559 119.5947 119.3274 119.5049 121.1676 120.3004 119.7288 119.9707 118.2687 123.0304 118.7009 121.6645 118.2812 120.0543 120.8443 121.1394 118.0163 120.7435 120.3955 118.8609 111.074 111.1304 108.9672 107.4292 109.0907 109.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 14 14 36 36 13 13 36 36 1 1 1 8 8 8 22 22 22 1 1 1 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 37 37 14 14 38 38 19 19 20 20 18 18 20 20 18 18 19 19 3 3 3 17 17 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 6 6 6 13 13 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 7 8 22 2 5 6 25 26 6 25 26 9 29 30 9 29 30 12 31 32 12 31 32 1 2 1 2 15 16 15 16 9 23 24 9 23 24 9 23 24 4 25 26 4 25 26 4 25 26 10 27 28 10 27 28 10 27 28 4 29 30 4 29 30 4 29 30 33 34 35 33 34 35 33 34 35 18 37 18 37 19 38 19 38 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 3 21 3 21 41 42 43 41 42 155.6879 -83.8314 35.0836 0.3552 -179.3152 60.9076 -59.6205 -179.5209 -170.9972 68.4747 -51.4257 -60.268 179.4254 61.3172 172.8486 52.5419 -65.5662 166.9592 -68.9835 47.1774 -66.4707 57.5866 173.7475 179.9302 0.2697 0.1947 -179.4658 0.1605 -179.8271 179.8893 -0.0983 173.6984 53.8156 -63.8493 54.6322 -65.2506 177.0845 -67.988 172.1292 54.4643 -175.9741 -53.0938 64.7827 -58.6245 64.2558 -177.8676 65.5736 -171.5461 -53.6696 -53.225 67.0257 -174.7461 65.9142 -173.8352 -55.607 -175.1613 -54.9106 63.3176 56.2969 176.2262 -66.2613 -64.6571 55.2722 172.7848 177.9131 -62.1576 55.355 -52.8412 68.0905 -172.3819 -177.8439 -56.9123 62.6153 65.9416 -173.1267 -53.5991 179.9788 -0.1193 -0.0339 179.868 179.9847 0.0357 -0.0033 -179.9524 0.0392 180.0033 -179.8611 0.103 0.0363 -179.9498 179.9853 -0.0009 -0.0068 -179.9703 179.9521 -0.0114 -0.0312 179.9554 -179.992 -0.0054 -179.8701 0.1508 0.0887 -179.8904 -119.936 120.522 0.2674 60.0432 -59.4989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:12,21,11,9,7,18,19,15,16,10,8,20,17,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s4s6;s7;s4s9;s4;s11;s1s2s5;s5;s14;s14;;s15s17;s16s17;s3s17;s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286971 0.000000 8.609924 7.611492 0.000000 3.714319 4.265970 11.000037 0.000000 2.243250 2.341068 6.379068 5.291771 0.000000 1.423446 2.752809 9.755501 2.475673 3.499725 0.000000 2.394598 4.219248 10.948966 2.921519 4.586705 1.525496 0.000000 2.417373 3.087922 9.654074 1.468257 3.830473 1.531445 2.521446 0.000000 3.740283 5.180356 12.173861 2.474893 5.892766 2.505269 1.523050 2.900641 0.000000 4.173236 5.307679 12.021439 1.469543 6.034679 2.901345 2.519261 2.424073 1.529803 0.000000 4.825355 5.068307 11.154756 1.462716 6.003084 3.774975 4.290284 2.408287 3.773952 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0.52204 0.25094 0.51990 0.30492 0.52081 0.29714 0.52055 0.25842 0.51146 0.25205 0.51753 0.26085 0.51422 0.26642 0.49285 0.17851 0.51055 0.17854 0.51876 0.24238 0.52090 0.22380 0.51327 0.20387 0.51056 0.25365 0.51048 0.25294 0.50865 0.22710 -4.4515 0.3231 -1.2097 4.6243 -143.2676 -118.8374 -125.9048 -4.3924 16.8332 -4.7466 -13.9310 10.4992 3.4318 -4.3924 16.8332 -4.7466 -251.9701 12.3206 -3.8936 23.4977 -5.0930 76.4271 23.6031 16.2812 -4.2563 -27.5257 -14472.9567 -1483.6335 -580.7562 -215.9990 632.7809 -21.7415 4.0658 -68.3434 -5.2887 -2294.7219 -2282.1602 -335.4188 -57.9017 -26.4934 -4.3761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:12,21,11,9,7,18,19,15,16,10,8,20,17,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s4s6;s7;s4s9;s4;s11;s1s2s5;s5;s14;s14;;s15s17;s16s17;s3s17;s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361418 0.000000 8.712126 7.797918 0.000000 3.781481 4.445427 11.947807 0.000000 2.252568 2.374408 6.461497 5.764513 0.000000 1.497338 2.810403 10.042297 2.470448 3.647111 0.000000 2.425585 4.229881 11.066032 2.942374 4.629841 1.531280 0.000000 2.478144 3.326885 10.551146 1.482693 4.353860 1.541135 2.539054 0.000000 3.800708 5.214586 12.471181 2.488478 6.035946 2.510967 1.547076 2.925679 0.000000 4.245898 5.455054 12.830080 1.484286 6.441773 2.911115 2.547953 2.445055 1.543023 0.000000 4.932004 5.302264 12.582266 1.486807 6.691287 3.803494 4.371215 2.455904 3.838695 2.489135 0.000000 6.255215 6.475936 13.938589 2.530114 8.074539 4.970713 5.349517 3.832173 4.430477 3.096515 1.539767 0.000000 1.403824 1.255354 7.590327 4.524727 1.391618 2.466292 3.691973 3.197538 4.945864 5.299814 5.503959 6.814244 0.000000 3.635013 3.027337 5.091869 6.963053 1.414413 4.953527 6.011771 5.564540 7.388299 7.760759 7.778557 9.145897 2.521496 0.000000 4.399095 2.950411 4.876690 7.259910 2.492839 5.471696 6.715099 5.970260 7.947905 8.242487 7.963942 9.229717 3.046857 1.421505 0.000000 4.633338 4.428083 4.234968 8.137082 2.425653 6.067224 6.947769 6.694226 8.409117 8.825452 8.950942 10.371317 3.760303 1.425063 2.460152 0.000000 6.474279 5.396189 2.407606 9.604971 4.262404 7.732144 8.840590 8.241009 10.189787 10.525802 10.268514 11.594012 5.266391 2.849388 2.469280 2.455923 0.000000 5.785264 4.307561 3.706273 8.621621 3.758524 6.878798 8.111118 7.339983 9.352197 9.638329 9.254402 10.503534 4.449662 2.441420 1.407226 2.814575 1.420627 0.000000 5.963156 5.420661 2.834419 9.364438 3.717135 7.356105 8.300872 7.933938 9.741312 10.134772 10.107833 11.509691 4.962383 2.450914 2.833919 1.400707 1.423184 2.441049 0.000000 7.971794 6.807366 1.268658 11.047396 5.758894 9.217238 10.334586 9.696878 11.677721 12.003113 11.658147 12.964437 6.751073 4.346822 3.856981 3.810107 1.498016 2.565588 2.513402 0.000000 8.782288 7.267253 2.428967 11.563805 6.676364 9.890214 11.113450 10.301791 12.359259 12.630562 12.091494 13.302588 7.460944 5.281302 4.419725 5.059974 2.604281 3.012789 3.898805 1.526609 0.000000 2.123554 2.478132 10.048218 2.756330 3.894144 1.104979 2.197936 2.171404 2.844652 3.363222 4.070169 5.034264 2.574752 5.045667 5.319883 6.282279 7.686283 6.700890 7.480631 9.136968 9.675102 0.000000 2.591619 4.749343 11.085932 3.375388 4.691558 2.158265 1.108059 2.810520 2.187690 2.842168 4.635022 5.734084 3.988032 6.105900 6.982458 6.879303 8.952450 8.357248 8.269446 10.447223 11.337425 3.093323 0.000000 2.699718 4.429427 10.922701 3.931099 4.651042 2.176655 1.104860 3.498671 2.201484 3.513435 5.396567 6.296404 3.846803 5.981150 6.716130 6.849044 8.750131 8.074168 8.181823 10.224445 11.029277 2.511068 1.785375 0.000000 2.652371 3.955771 10.568559 2.172724 4.422917 2.173889 2.806494 1.122002 3.334934 2.738416 2.822598 4.297873 3.534336 5.665127 6.261285 6.626330 8.355723 7.601963 7.901372 9.810572 10.532517 3.085595 2.616942 3.817575 0.000000 2.756476 2.798236 9.991391 2.115555 4.144696 2.173467 3.488974 1.104158 3.922863 3.395714 2.626332 4.002911 2.969917 5.163918 5.358357 6.377960 7.662167 6.673578 7.509742 9.072221 9.568160 2.458044 3.809948 4.327212 1.804254 0.000000 4.185393 5.173202 12.632135 2.762487 6.316805 2.810410 2.186443 3.360128 1.106552 2.167480 4.101031 4.456042 5.125146 7.590966 7.992522 8.704301 10.308576 9.375764 9.982060 11.771944 12.348511 2.697186 3.100449 2.509928 4.041563 4.175486 0.000000 4.597997 6.216368 13.248490 3.441890 6.815460 3.473427 2.185974 3.914041 1.106093 2.180321 4.656652 5.105649 5.836868 8.196409 8.855762 9.119929 11.020255 10.255791 10.479757 12.512457 13.259956 3.864483 2.495737 2.562743 4.128845 4.958783 1.786099 0.000000 5.300516 6.329411 13.846205 2.116419 7.486574 3.904123 3.500218 3.394683 2.175841 1.103354 2.678171 2.688060 6.294967 8.782600 9.187244 9.885193 11.517530 10.575069 11.179124 12.984986 13.551690 4.173708 3.849924 4.348236 3.742776 4.216305 2.463644 2.523781 0.000000 4.423896 5.933424 12.942127 2.159362 6.575452 3.343976 2.843947 2.733628 2.189505 1.123684 2.821249 3.595237 5.589303 7.923534 8.544004 8.867188 10.710391 9.930110 10.204500 12.191103 12.913461 4.061824 2.683691 3.863701 2.546278 3.733707 3.095160 2.487812 1.795638 0.000000 5.210404 5.879388 12.804402 2.163220 6.942048 4.250508 4.668215 2.812711 4.222325 2.762510 1.121603 2.187284 5.893949 8.055589 8.371763 9.115964 10.561673 9.650514 10.295731 11.951833 12.472812 4.754193 4.667277 5.757509 2.720351 3.091359 4.724718 4.891124 3.010322 2.628682 0.000000 4.908512 4.839237 11.940380 2.096075 6.373804 3.964303 4.866009 2.565549 4.584293 3.409246 1.106589 2.164884 5.204227 7.316293 7.352095 8.527968 9.637507 8.574826 9.593096 10.975451 11.320311 4.114406 5.172083 5.844491 3.019608 2.247492 4.752608 5.511298 3.706150 3.763061 1.787615 0.000000 6.319843 6.270427 13.885359 2.744349 8.096035 4.971043 5.422284 4.055194 4.467950 3.408817 2.181800 1.104124 6.763401 9.117566 9.083295 10.413502 11.505801 10.339936 11.515025 12.857447 13.110450 4.791771 6.000324 6.250147 4.757852 4.135373 4.220690 5.211187 2.962625 4.170928 3.106232 2.541528 0.000000 6.660793 7.184025 14.697735 2.894772 8.638013 5.316220 5.381693 4.301279 4.246039 2.899367 2.211330 1.104607 7.397191 9.799169 9.995069 10.979544 12.355448 11.310227 12.179593 13.760610 14.169756 5.466082 5.697848 6.311688 4.647967 4.707907 4.342081 4.702840 2.179091 3.297062 2.538031 3.103198 1.790716 0.000000 7.070175 7.137738 14.384907 3.469974 8.751843 5.880236 6.358903 4.611293 5.506287 4.117229 2.180426 1.105360 7.531181 9.745979 9.759023 10.963791 12.074767 10.973186 12.047015 13.398999 13.676299 5.957124 6.676199 7.334539 4.974960 4.610940 5.558751 6.165946 3.716661 4.464913 2.537777 2.458594 1.793421 1.780262 0.000000 2.273225 3.220311 6.793286 5.948318 1.022792 3.770249 4.464769 4.526473 5.958271 6.425189 6.925579 8.346557 2.041115 2.093339 3.389671 2.566465 4.791120 4.534553 3.963608 6.254541 7.323335 4.236271 4.317243 4.448584 4.392100 4.528544 6.379811 6.611097 7.507702 6.417422 7.052178 6.738147 8.460816 8.806187 9.057546 0.000000 4.158700 2.231323 5.847401 6.587480 2.740616 4.980130 6.329091 5.413521 7.420999 7.659823 7.257759 8.434505 2.755509 2.177300 1.091581 3.447236 3.461246 2.182162 3.925451 4.745311 5.057666 4.672738 6.731928 6.389747 5.867259 4.717411 7.364600 8.391919 8.538086 8.070000 7.772685 6.605082 8.209147 9.240291 8.955344 3.750931 0.000000 4.589241 4.928785 4.886814 8.203953 2.636694 6.081182 6.760443 6.748666 8.272739 8.734535 9.067705 10.523284 4.026105 2.187699 3.453608 1.097374 3.448869 3.911947 2.168398 4.681326 6.029196 6.450780 6.542898 6.636565 6.539371 6.591040 8.676699 8.879506 9.821617 8.665675 9.135028 8.756418 10.643603 11.041946 11.152378 2.328176 4.352387 0.000000 6.502436 4.722459 4.061500 9.029431 4.641320 7.450084 8.756954 7.841249 9.900094 10.136825 9.582157 10.741410 5.115640 3.425478 2.154150 3.909750 2.185464 1.095251 3.439879 2.802662 2.647162 7.149022 9.093602 8.740302 8.202749 7.080661 9.830999 10.851751 11.014034 10.507448 10.053038 8.825166 10.502178 11.608060 11.156302 5.496452 2.491282 5.007109 0.000000 6.807326 6.463273 2.474072 10.285402 4.602854 8.246016 9.095203 8.834297 10.573671 10.990976 11.032268 12.463203 5.915905 3.451474 3.928663 2.178807 2.165271 3.425307 1.094972 2.679523 4.198268 8.435271 8.978789 8.943881 8.716996 8.460910 10.866519 11.254536 12.054878 10.993073 11.157374 10.545988 12.510194 13.103565 12.999384 4.670820 5.020234 2.515179 4.335765 0.000000 8.673035 7.034724 3.158357 11.190821 6.655459 9.707590 11.016140 9.963270 12.196812 12.339099 11.596064 12.783058 7.327397 5.309814 4.322960 5.266136 2.905640 2.986476 4.241813 2.183603 1.106036 9.497731 11.243665 11.036598 10.195548 9.149689 12.192715 13.142574 13.232262 12.619471 11.966737 10.762258 12.609457 13.693364 13.080856 7.367387 4.831037 6.274574 2.438212 4.671141 0.000000 8.665579 7.022564 3.162102 11.405485 6.649703 9.695584 10.907517 10.205417 12.111195 12.462511 12.000892 13.145584 7.319116 5.304346 4.314584 5.263813 2.902667 2.978017 4.241123 2.184272 1.105983 9.368965 11.229097 10.756324 10.542696 9.485685 12.008991 13.015890 13.349773 12.832236 12.471533 11.247498 12.867543 14.008096 13.563352 7.362608 4.820067 6.273284 2.425518 4.672965 1.783062 0.000000 9.837682 8.364792 2.526736 12.654018 7.698584 10.971595 12.176877 11.382249 13.440636 13.717329 13.166407 14.381746 8.532502 6.291226 5.500097 5.931149 3.511818 4.093490 4.664872 2.152530 1.100387 10.767577 12.377715 12.075287 11.586688 10.648349 13.436903 14.330390 14.644546 13.982740 13.529238 12.384555 14.195227 15.254797 14.737080 8.295360 6.157740 6.831547 3.739199 4.747309 1.797301 1.797403 0.000000 0.9230735 0.0876163 0.0827982 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= 235 235 235 236 236 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11255 LenP2D= 35079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.61D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.358730142082 -956.510517175373 -0.151787033291 -956.640185890281 -0.129668714908 -955.914431358214 0.725754532067 -956.774744425428 -0.860313067214 -956.835134961477 -0.060390536049 -956.837456631248 -0.002321669771 -956.837522117133 -0.000065485885 -956.837550544888 -0.000028427755 -956.837394402216 0.000156142672 -956.837393427227 0.000000974989 -956.837395011267 -0.000001584040 -956.837395095644 -0.000000084377 -956.837395115801 -0.000000020156 -956.837395116518 -0.000000000718 -956.837395116619 -0.000000000101 -956.837395116638 -0.000000000019 -956.837395116687 -0.000000000049 -956.837395117 18 9.535581518098e+02 -5.463300626677e+03 1.936937686223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75136390e+00 1.27100041e-01 -4.75937929e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013827599 0.028100818 -0.025775161 0.004043641 -0.029310699 0.035815918 0.020998505 0.011514022 -0.024770439 -0.001631390 0.003355309 0.004236408 0.006584148 0.007256517 -0.009728435 -0.029997851 -0.008429621 0.011137952 0.005628913 0.008338504 -0.001814131 -0.001409785 -0.004385033 0.006710539 0.000489123 0.000340608 0.001137983 -0.007508752 0.009815488 0.011857643 -0.000048443 -0.008337061 0.012602701 -0.007351621 -0.011183289 -0.003306431 0.009648101 0.014467699 -0.017405121 -0.037273002 0.006132248 0.012229467 0.015804394 -0.022425011 0.022314968 0.014858732 0.006708476 -0.015742006 0.006929802 -0.006978899 0.006184631 -0.012317982 0.000452312 0.004646218 -0.007337517 0.012733970 -0.013851986 0.014131113 -0.014542088 0.012857601 0.001836470 0.002548590 -0.004064338 -0.000752050 -0.005525094 0.005237574 0.002532510 -0.000701421 -0.007290678 0.001368246 0.004901665 0.004303266 0.002229982 0.006276784 -0.014824569 0.002314672 -0.003918408 0.004840445 -0.001690664 -0.002831607 0.005525203 -0.004843128 0.003357158 -0.003112442 -0.002118948 -0.007902404 0.000215098 0.001542974 0.002144319 -0.015520366 0.002497872 0.000881019 -0.014881934 0.007064750 -0.000485187 0.002595035 -0.000004090 0.002258840 0.005438686 -0.005644315 0.002395145 -0.002167957 -0.000175356 -0.006849697 -0.001947548 -0.005160159 0.002957069 -0.002402531 -0.011639389 0.003853286 0.000486487 -0.003248901 0.004448893 -0.004240322 0.004209911 -0.003270012 0.002485878 0.007147664 -0.001694254 -0.000965452 -0.005595220 -0.006164666 0.004662409 -0.003742600 -0.000787172 0.008663126 0.003802041 0.000482882 -0.002373391 0.037273002 0.010518714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.862611145011 -956.862701507715 -0.000090362704 -956.862701697015 -0.000000189300 -956.862701888314 -0.000000191299 -956.862701944624 -0.000000056310 -956.862701954270 -0.000000009646 -956.862701954623 -0.000000000353 -956.862701954687 -0.000000000064 -956.862701954693 -0.000000000006 -956.862701955 9 9.521598408954e+02 -5.375866329894e+03 1.894192960493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809528 -18.762825 -18.745801 -14.060311 -13.992783 -10.061759 -9.984956 -9.974470 -9.962718 -9.922534 -9.922156 -9.921749 -9.921659 -9.921105 -9.918366 -9.917350 -9.913089 -9.903625 -9.901876 -9.895788 -9.885452 -1.020167 -0.940207 -0.939751 -0.886815 -0.846206 -0.787286 -0.737456 -0.709688 -0.691825 -0.686972 -0.673056 -0.663559 -0.611815 -0.590947 -0.578891 -0.572038 -0.542476 -0.525258 -0.506224 -0.504431 -0.502146 -0.477931 -0.446831 -0.432568 -0.427543 -0.417746 -0.415323 -0.407943 -0.405805 -0.403139 -0.395717 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15.958232 15.953773 15.954508 15.953902 15.956820 15.957629 15.954689 15.956969 2.405085 2.761346 2.617002 2.036779 1.703568 1.569036 1.511087 1.637743 1.580089 1.582125 1.468611 1.545970 1.698361 1.477446 1.455788 1.574901 1.555040 1.643391 1.332400 1.445843 1.345354 1.741161 1.090122 1.374190 1.472143 1.734375 1.112247 1.338464 1.287245 1.236938 1.605283 1.040459 1.334597 1.292975 1.239799 1.358087 1.806278 1.271452 1.247873 1.581393 1.301026 1.558042 1.336845 1.489456 1.521075 1.508561 1.180486 1.290234 1.431601 1.452290 1.668847 2.207767 1.486503 2.114202 1.667183 2.347270 1.659782 1.845341 1.390518 2.229455 2.013684 2.179285 1.424324 1.190539 1.223527 1.460708 1.222652 1.128048 1.807299 1.308513 1.310816 1.105023 1.397588 1.628743 1.120105 1.228673 1.311285 1.416204 1.409694 1.086667 1.302498 1.351432 1.666382 1.341215 1.453726 1.112746 1.261111 1.278073 1.552038 1.238087 1.320419 1.360733 1.178836 1.428827 1.742926 1.903410 1.349923 1.423219 1.740618 1.253825 1.839699 1.269961 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57.395412 57.410316 57.413200 57.410505 57.407215 57.410255 57.404475 57.393285 57.392912 57.386450 57.380509 57.386675 57.382602 57.399212 57.382272 80.072587 80.072566 105.848042 105.841575 105.844850 9.521598408954D+02 PT3913.600S Fri May 5 00:39:14 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 38 39 40 41 42 43 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.291955 -0.236855 -0.225623 -0.046210 -0.455362 0.025592 -0.474387 -0.458199 -0.423586 -0.363762 -0.320468 -0.733952 0.214274 0.507870 -0.369316 -0.461223 0.362246 -0.374236 -0.365049 0.095641 -0.798382 0.243507 0.207939 0.234227 0.182119 0.266057 0.217554 0.205615 0.227023 0.175175 0.182050 0.221031 0.236488 0.221612 0.219358 0.328635 0.310910 0.238869 0.255298 0.282862 0.235783 0.236580 0.264250 0.00000 -10.06176 -9.98496 -9.97447 -9.96272 -9.92253 -9.92216 -9.92175 -9.92166 -9.92110 -9.91837 -9.91735 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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 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-0.000002834 0.000005038 -0.000009793 -0.000005845 0.000006456 -0.000003828 0.000003461 0.000003839 -0.000003962 0.000002435 268.1827999999999 AuxInfo=1/0/N:12,21,11,9,7,18,19,15,16,10,8,20,17,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s4s6;s7;s4s9;s4;s11;s1s2s5;s5;s14;s14;;s15s17;s16s17;s3s17;s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000036535 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:12,21,11,9,7,18,19,15,16,10,8,20,17,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s4s6;s7;s4s9;s4;s11;s1s2s5;s5;s14;s14;;s15s17;s16s17;s3s17;s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19158.inp" -scrdir="/scratch/" chk=000036535-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036535 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000061 0.065928 0.026347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.6508425125 254 592 254 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:12,21,11,9,7,18,19,15,16,10,8,20,17,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s4s6;s7;s4s9;s4;s11;s1s2s5;s5;s14;s14;;s15s17;s16s17;s3s17;s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361417 0.000000 8.712126 7.797918 0.000000 3.781481 4.445427 11.947806 0.000000 2.252568 2.374407 6.461497 5.764513 0.000000 1.497338 2.810402 10.042296 2.470448 3.647111 0.000000 2.425585 4.229881 11.066032 2.942374 4.629841 1.531281 0.000000 2.478144 3.326885 10.551146 1.482692 4.353861 1.541135 2.539054 0.000000 3.800708 5.214586 12.471181 2.488478 6.035946 2.510968 1.547076 2.925679 0.000000 4.245898 5.455054 12.830079 1.484286 6.441773 2.911115 2.547952 2.445054 1.543023 0.000000 4.932004 5.302264 12.582265 1.486806 6.691288 3.803495 4.371216 2.455903 3.838695 2.489135 0.000000 6.255215 6.475936 13.938589 2.530113 8.074539 4.970713 5.349516 3.832172 4.430476 3.096515 1.539766 0.000000 1.403824 1.255354 7.590327 4.524726 1.391619 2.466291 3.691973 3.197537 4.945864 5.299814 5.503959 6.814243 0.000000 3.635013 3.027337 5.091869 6.963053 1.414412 4.953527 6.011770 5.564540 7.388299 7.760758 7.778557 9.145896 2.521496 0.000000 4.399094 2.950411 4.876690 7.259910 2.492838 5.471695 6.715098 5.970260 7.947905 8.242486 7.963942 9.229716 3.046857 1.421506 0.000000 4.633338 4.428083 4.234968 8.137082 2.425653 6.067224 6.947769 6.694226 8.409117 8.825452 8.950942 10.371317 3.760303 1.425063 2.460152 0.000000 6.474279 5.396188 2.407606 9.604971 4.262404 7.732143 8.840589 8.241009 10.189787 10.525802 10.268514 11.594012 5.266392 2.849388 2.469280 2.455923 0.000000 5.785265 4.307561 3.706273 8.621621 3.758524 6.878797 8.111118 7.339984 9.352197 9.638329 9.254402 10.503534 4.449662 2.441421 1.407227 2.814575 1.420627 0.000000 5.963156 5.420661 2.834419 9.364438 3.717135 7.356105 8.300872 7.933938 9.741312 10.134772 10.107833 11.509691 4.962384 2.450914 2.833920 1.400707 1.423184 2.441050 0.000000 7.971793 6.807366 1.268657 11.047396 5.758894 9.217238 10.334585 9.696878 11.677721 12.003113 11.658147 12.964437 6.751074 4.346822 3.856981 3.810107 1.498016 2.565588 2.513401 0.000000 8.782288 7.267253 2.428967 11.563804 6.676364 9.890213 11.113450 10.301791 12.359259 12.630562 12.091494 13.302588 7.460945 5.281302 4.419725 5.059974 2.604281 3.012789 3.898805 1.526609 0.000000 2.123554 2.478132 10.048218 2.756330 3.894144 1.104979 2.197936 2.171404 2.844652 3.363222 4.070169 5.034263 2.574752 5.045667 5.319883 6.282279 7.686283 6.700891 7.480631 9.136968 9.675102 0.000000 2.591619 4.749343 11.085932 3.375388 4.691558 2.158266 1.108059 2.810521 2.187690 2.842168 4.635022 5.734084 3.988031 6.105900 6.982457 6.879302 8.952449 8.357249 8.269446 10.447222 11.337424 3.093323 0.000000 2.699718 4.429428 10.922701 3.931100 4.651042 2.176656 1.104860 3.498671 2.201484 3.513434 5.396568 6.296404 3.846803 5.981151 6.716130 6.849045 8.750131 8.074169 8.181823 10.224446 11.029277 2.511069 1.785375 0.000000 2.652370 3.955771 10.568558 2.172724 4.422917 2.173889 2.806494 1.122002 3.334934 2.738416 2.822598 4.297873 3.534335 5.665126 6.261284 6.626329 8.355722 7.601963 7.901372 9.810572 10.532517 3.085595 2.616942 3.817576 0.000000 2.756476 2.798237 9.991391 2.115554 4.144697 2.173467 3.488974 1.104159 3.922863 3.395714 2.626332 4.002911 2.969917 5.163918 5.358357 6.377960 7.662167 6.673579 7.509743 9.072221 9.568160 2.458044 3.809948 4.327213 1.804254 0.000000 4.185394 5.173203 12.632134 2.762487 6.316805 2.810410 2.186443 3.360128 1.106552 2.167479 4.101031 4.456042 5.125146 7.590966 7.992522 8.704301 10.308576 9.375764 9.982060 11.771945 12.348511 2.697186 3.100449 2.509928 4.041563 4.175486 0.000000 4.597996 6.216368 13.248489 3.441890 6.815460 3.473427 2.185974 3.914040 1.106093 2.180320 4.656652 5.105649 5.836867 8.196408 8.855761 9.119929 11.020255 10.255791 10.479757 12.512457 13.259955 3.864482 2.495737 2.562743 4.128844 4.958783 1.786098 0.000000 5.300516 6.329411 13.846205 2.116420 7.486574 3.904124 3.500219 3.394683 2.175841 1.103354 2.678171 2.688059 6.294967 8.782599 9.187244 9.885193 11.517531 10.575069 11.179124 12.984986 13.551690 4.173708 3.849924 4.348237 3.742776 4.216305 2.463644 2.523781 0.000000 4.423896 5.933424 12.942127 2.159362 6.575452 3.343977 2.843947 2.733628 2.189505 1.123684 2.821249 3.595236 5.589303 7.923534 8.544004 8.867188 10.710391 9.930110 10.204501 12.191103 12.913460 4.061824 2.683692 3.863701 2.546279 3.733708 3.095160 2.487812 1.795638 0.000000 5.210405 5.879389 12.804403 2.163220 6.942048 4.250508 4.668215 2.812712 4.222325 2.762511 1.121603 2.187284 5.893949 8.055589 8.371763 9.115964 10.561673 9.650515 10.295732 11.951834 12.472812 4.754193 4.667278 5.757509 2.720351 3.091359 4.724718 4.891124 3.010321 2.628683 0.000000 4.908512 4.839238 11.940380 2.096075 6.373805 3.964303 4.866009 2.565550 4.584293 3.409246 1.106589 2.164884 5.204227 7.316294 7.352095 8.527968 9.637507 8.574827 9.593096 10.975451 11.320311 4.114407 5.172083 5.844492 3.019608 2.247493 4.752609 5.511298 3.706150 3.763061 1.787615 0.000000 6.319843 6.270428 13.885359 2.744349 8.096035 4.971044 5.422285 4.055194 4.467950 3.408818 2.181800 1.104125 6.763401 9.117567 9.083295 10.413502 11.505801 10.339937 11.515026 12.857447 13.110450 4.791772 6.000325 6.250147 4.757852 4.135374 4.220690 5.211187 2.962625 4.170929 3.106232 2.541529 0.000000 6.660793 7.184025 14.697735 2.894772 8.638013 5.316220 5.381694 4.301279 4.246039 2.899368 2.211330 1.104606 7.397191 9.799169 9.995068 10.979544 12.355448 11.310227 12.179594 13.760610 14.169755 5.466082 5.697849 6.311688 4.647967 4.707906 4.342081 4.702840 2.179091 3.297062 2.538030 3.103197 1.790716 0.000000 7.070175 7.137738 14.384907 3.469973 8.751843 5.880236 6.358903 4.611293 5.506286 4.117230 2.180426 1.105360 7.531180 9.745979 9.759023 10.963791 12.074767 10.973186 12.047015 13.398999 13.676298 5.957124 6.676199 7.334539 4.974960 4.610940 5.558751 6.165946 3.716660 4.464913 2.537776 2.458593 1.793421 1.780261 0.000000 2.273225 3.220311 6.793286 5.948318 1.022793 3.770249 4.464769 4.526473 5.958271 6.425188 6.925579 8.346557 2.041115 2.093339 3.389670 2.566465 4.791120 4.534553 3.963608 6.254541 7.323335 4.236271 4.317242 4.448584 4.392100 4.528544 6.379811 6.611096 7.507702 6.417422 7.052179 6.738148 8.460817 8.806187 9.057546 0.000000 4.158699 2.231323 5.847400 6.587480 2.740616 4.980129 6.329091 5.413521 7.420999 7.659823 7.257759 8.434505 2.755509 2.177300 1.091580 3.447236 3.461246 2.182162 3.925451 4.745311 5.057666 4.672738 6.731927 6.389747 5.867259 4.717411 7.364600 8.391919 8.538087 8.070000 7.772685 6.605082 8.209148 9.240291 8.955344 3.750930 0.000000 4.589241 4.928785 4.886813 8.203953 2.636695 6.081182 6.760443 6.748666 8.272739 8.734534 9.067705 10.523283 4.026106 2.187699 3.453608 1.097374 3.448869 3.911948 2.168398 4.681326 6.029196 6.450781 6.542897 6.636565 6.539371 6.591040 8.676699 8.879505 9.821618 8.665675 9.135028 8.756419 10.643603 11.041947 11.152378 2.328176 4.352387 0.000000 6.502436 4.722458 4.061500 9.029430 4.641320 7.450083 8.756954 7.841249 9.900093 10.136824 9.582157 10.741409 5.115640 3.425479 2.154150 3.909750 2.185465 1.095251 3.439880 2.802663 2.647162 7.149022 9.093601 8.740302 8.202748 7.080661 9.830999 10.851750 11.014033 10.507448 10.053038 8.825166 10.502178 11.608060 11.156301 5.496452 2.491282 5.007109 0.000000 6.807326 6.463273 2.474071 10.285402 4.602854 8.246016 9.095203 8.834297 10.573671 10.990976 11.032268 12.463203 5.915905 3.451474 3.928663 2.178807 2.165271 3.425308 1.094972 2.679523 4.198268 8.435271 8.978788 8.943881 8.716996 8.460910 10.866519 11.254536 12.054878 10.993073 11.157375 10.545989 12.510194 13.103565 12.999384 4.670820 5.020233 2.515179 4.335765 0.000000 8.673035 7.034724 3.158357 11.190821 6.655459 9.707590 11.016140 9.963270 12.196811 12.339099 11.596064 12.783057 7.327397 5.309815 4.322961 5.266136 2.905641 2.986476 4.241813 2.183603 1.106036 9.497732 11.243665 11.036599 10.195548 9.149689 12.192715 13.142574 13.232263 12.619471 11.966738 10.762259 12.609458 13.693364 13.080856 7.367387 4.831038 6.274574 2.438213 4.671141 0.000000 8.665579 7.022564 3.162102 11.405485 6.649703 9.695583 10.907517 10.205417 12.111194 12.462511 12.000892 13.145584 7.319116 5.304346 4.314585 5.263813 2.902667 2.978017 4.241123 2.184272 1.105983 9.368966 11.229097 10.756325 10.542696 9.485686 12.008991 13.015890 13.349773 12.832236 12.471534 11.247499 12.867543 14.008096 13.563352 7.362609 4.820067 6.273285 2.425518 4.672966 1.783062 0.000000 9.837682 8.364792 2.526737 12.654017 7.698584 10.971594 12.176877 11.382249 13.440636 13.717328 13.166407 14.381745 8.532503 6.291227 5.500098 5.931149 3.511819 4.093490 4.664872 2.152531 1.100387 10.767577 12.377715 12.075288 11.586688 10.648349 13.436903 14.330389 14.644547 13.982740 13.529239 12.384555 14.195227 15.254796 14.737080 8.295360 6.157740 6.831548 3.739199 4.747310 1.797300 1.797402 0.000000 C16H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:12,21,11,9,7,18,19,15,16,10,8,20,17,14,6,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:43OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s4s6;s7;s4s9;s4;s11;s1s2s5;s5;s14;s14;;s15s17;s16s17;s3s17;s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9230735 0.0876163 0.0827982 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= 14535 NPrTT= 73660 LenC2= 11255 LenP2D= 35079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.61D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -956.400312822078 -956.537173975022 -0.136861152944 -956.638817626126 -0.101643651104 -955.978223710381 0.660593915745 -956.814391272784 -0.836167562403 -956.859062005039 -0.044670732255 -956.862379251993 -0.003317246954 -956.862569084688 -0.000189832694 -956.862594610815 -0.000025526128 -956.862602656469 -0.000008045654 -956.862625254998 -0.000022598529 -956.862625568926 -0.000000313928 -956.862625498666 0.000000070261 -956.862625671336 -0.000000172670 -956.862625685558 -0.000000014222 -956.862625686103 -0.000000000545 -956.862625686143 -0.000000000040 -956.862625686195 -0.000000000052 -956.862625686 18 9.521603031410e+02 -5.375867263591e+03 1.894193492251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713622. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.64D+02 2.11D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.44D+02 3.62D+00. 129 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.36D-01 1.01D-01. 129 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.24D-04 1.78D-03. 77 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.21D-08 2.03D-05. 8 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.73D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.71D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 603 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.230 -11.283 178.065 9.177 19.242 133.662 520.527 -11.398 327.104 34.523 73.748 242.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3256.800S Fri May 5 00:53:00 2017 -18.80952 -18.76281 -18.74580 -14.06031 -13.99276 -10.06175 -9.98496 -9.97446 -9.96271 -9.92252 -9.92215 -9.92174 -9.92166 -9.92110 -9.91837 -9.91735 -9.91308 -9.90363 -9.90188 -9.89579 -9.88544 -1.02016 -0.94020 -0.93975 -0.88681 -0.84619 -0.78728 -0.73745 -0.70969 -0.69183 -0.68697 -0.67305 -0.66356 -0.61181 -0.59094 -0.57889 -0.57203 -0.54247 -0.52526 -0.50622 -0.50443 -0.50214 -0.47792 -0.44682 -0.43256 -0.42754 -0.41774 -0.41532 -0.40794 -0.40581 -0.40313 -0.39572 -0.39337 -0.38433 -0.38004 -0.37164 -0.36066 -0.35593 -0.35411 -0.35256 -0.34332 -0.33065 -0.32938 -0.32504 -0.31517 -0.31321 -0.31081 -0.30526 -0.29319 -0.29177 -0.28788 -0.27970 -0.25723 -0.24067 -0.24029 -0.20905 -0.19631 -0.16898 -0.09125 -0.04951 -0.03005 0.01277 0.03788 0.05418 0.07955 0.08143 0.08662 0.09211 0.10147 0.10470 0.10619 0.10989 0.11951 0.12199 0.12876 0.13601 0.13891 0.14000 0.14379 0.14755 0.15034 0.15776 0.16284 0.16581 0.16934 0.17244 0.17561 0.17915 0.18617 0.19131 0.19833 0.20090 0.20287 0.20465 0.20827 0.21547 0.22225 0.23261 0.23896 0.24314 0.24755 0.25067 0.25684 0.26253 0.26379 0.27605 0.28155 0.28890 0.29304 0.29774 0.30226 0.30979 0.31314 0.31749 0.32644 0.33131 0.33411 0.33891 0.34510 0.34750 0.35548 0.36130 0.36299 0.37307 0.37480 0.38021 0.39167 0.39842 0.40473 0.40931 0.41686 0.42464 0.43598 0.44029 0.44350 0.44741 0.45177 0.45823 0.46443 0.47634 0.48117 0.49133 0.49999 0.50859 0.51717 0.52521 0.54321 0.56132 0.58717 0.59677 0.61862 0.61967 0.62127 0.63258 0.65745 0.66211 0.67642 0.73141 0.74563 0.76331 0.77242 0.77654 0.79848 0.81459 0.83184 0.83818 0.84202 0.85562 0.85734 0.87354 0.89954 0.90485 0.91989 0.92090 0.93243 0.94645 0.95763 0.96501 0.97156 0.98271 0.99478 1.02594 1.03608 1.04402 1.05053 1.05875 1.06623 1.07646 1.08830 1.10148 1.11064 1.11776 1.13109 1.13996 1.14430 1.16413 1.19671 1.20672 1.21179 1.23569 1.26038 1.27983 1.30927 1.34451 1.37384 1.38541 1.43996 1.46408 1.47513 1.56370 1.66100 1.69142 1.77403 22.28595 22.37994 22.46993 22.49685 22.54856 22.56416 22.56763 22.57476 22.61345 22.61436 22.64213 22.65023 22.65950 22.67313 22.71992 22.77152 31.48202 31.54382 41.52401 41.53560 41.54674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.327593 -0.260764 -0.233591 -0.075308 -0.462129 0.032267 -0.456955 -0.429697 -0.404643 -0.346978 -0.296243 -0.700838 0.248821 0.487836 -0.367348 -0.456943 0.321304 -0.341300 -0.339703 0.112609 -0.789674 0.252193 0.205981 0.228156 0.181304 0.253140 0.214119 0.202277 0.213788 0.168844 0.176326 0.212099 0.230718 0.212490 0.214819 0.333688 0.301888 0.228371 0.242690 0.278867 0.237737 0.237650 0.259725 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 O O O N N C C C C C C C C C C C C C C C C -0.327593 -0.260764 -0.233591 -0.075308 -0.128442 0.284461 -0.022818 0.004747 0.011753 0.035654 0.092181 -0.042812 0.248821 0.487836 -0.065460 -0.228572 0.321304 -0.098610 -0.060836 0.112609 -0.054562 0.00000 1.97563611e+00 -2.29720564e-01 -1.92245175e-01 3.32229815e+02 -1.12833057e+01 1.78065136e+02 9.17720569e+00 1.92422986e+01 1.33661654e+02 -11.5793 -7.7146 -1.2015 -0.0009 0.0004 0.0009 14.7402 20.0083 39.6724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1384 19.8849 39.6230 57.4986 62.8783 67.4238 82.7173 111.0109 124.1891 137.0234 146.6618 175.7873 182.5556 213.8594 232.5476 235.1760 286.2440 293.9062 319.4627 320.6229 360.7903 378.7625 396.4096 411.1746 441.2088 446.7392 485.7096 488.5989 499.5202 547.4183 589.5596 593.2111 626.9360 650.7982 689.6609 705.1405 727.2926 742.5638 752.2695 802.2806 821.9449 844.4866 858.7208 860.0355 870.9377 896.8780 924.2277 947.2342 949.9244 959.2780 982.9052 992.4420 993.5394 1001.5351 1008.2435 1026.5441 1049.2973 1074.0716 1080.9893 1091.8344 1125.9768 1128.2363 1130.4204 1147.6373 1156.1933 1162.0497 1190.2681 1199.5078 1229.5130 1263.0050 1265.6700 1272.3047 1282.3349 1284.1032 1297.9178 1313.8585 1318.9328 1340.4151 1344.9812 1355.4722 1361.0906 1368.1551 1376.7923 1387.9341 1396.0557 1426.0685 1447.6347 1459.4295 1462.8175 1463.1819 1468.3286 1471.0465 1474.7934 1481.2925 1484.8066 1492.3404 1520.6295 1573.3968 1595.4842 1624.1606 1659.9130 2821.6858 2836.3121 2851.3898 2985.1716 2987.5547 2988.5477 2996.6247 3016.9458 3039.6287 3050.0087 3055.6816 3056.2058 3069.3081 3069.6574 3080.9723 3092.7700 3118.8818 3124.9480 3148.1707 3159.9477 3190.6473 3537.4214 4.3547 4.6413 3.6356 4.1863 5.0260 3.6030 4.7261 3.3429 2.1864 4.7724 1.0471 5.4774 3.7968 3.1273 3.7731 1.3436 2.0671 4.8142 4.0881 4.7046 2.7932 4.7814 3.3544 2.9495 3.3088 2.8277 3.3751 2.5826 3.0229 3.1187 3.7668 2.3325 7.0791 1.4023 5.9663 4.3566 6.4885 3.5333 2.4273 1.1482 3.8598 1.3364 1.4863 2.9065 1.4876 2.7166 3.2157 2.2065 2.0918 1.7957 1.3268 2.4496 1.3572 3.1578 3.7643 1.8187 2.0579 2.3994 2.1078 2.1657 1.4185 1.8650 1.9142 1.3816 2.9346 2.7186 1.1431 2.2038 1.4900 1.3287 1.6455 1.2957 3.1882 1.2788 1.2899 1.4653 1.2993 1.4280 1.3991 1.4644 1.4925 1.4194 3.0809 1.2486 1.4211 4.3724 1.1043 1.0868 1.0766 1.0496 1.0882 1.0505 1.0832 1.0763 2.1197 1.0736 3.0241 4.7739 6.9070 6.2323 8.3319 1.0715 1.0705 1.0698 1.0375 1.0360 1.0612 1.0618 1.0878 1.0857 1.0914 1.0911 1.0957 1.1008 1.0970 1.0982 1.1005 1.0898 1.0991 1.0898 1.0948 1.0948 1.0761 0.0005 0.0011 0.0034 0.0082 0.0117 0.0097 0.0191 0.0243 0.0199 0.0528 0.0133 0.0997 0.0746 0.0843 0.1202 0.0438 0.0998 0.2450 0.2458 0.2849 0.2142 0.4042 0.3106 0.2938 0.3795 0.3325 0.4691 0.3633 0.4444 0.5506 0.7714 0.4836 1.6394 0.3499 1.6720 1.2763 2.0222 1.1479 0.8093 0.4354 1.5364 0.5615 0.6457 1.2667 0.6648 1.2875 1.6184 1.1665 1.1121 0.9736 0.7552 1.4215 0.7893 1.8662 2.2546 1.1292 1.3350 1.6309 1.4512 1.5211 1.0596 1.3987 1.4412 1.0721 2.3113 2.1630 0.9541 1.8682 1.3271 1.2488 1.5531 1.2358 3.0889 1.2424 1.2802 1.4903 1.3317 1.5116 1.4912 1.5853 1.6290 1.5654 3.4408 1.4171 1.6319 5.2390 1.3634 1.3639 1.3574 1.3240 1.3823 1.3394 1.3882 1.3915 2.7533 1.4088 4.1199 6.9630 10.3591 9.6863 13.5258 5.0265 5.0739 5.1248 5.4472 5.4479 5.5841 5.6175 5.8333 5.9099 5.9821 6.0028 6.0299 6.1098 6.0901 6.1420 6.2021 6.2459 6.3238 6.3635 6.4406 6.5665 7.9334 0.0655 0.2183 0.2437 1.5407 6.9671 3.6628 0.0664 2.4201 1.9611 0.4064 0.5271 0.4521 10.4322 0.2503 4.0060 1.6718 2.3138 0.7590 3.7601 4.3686 2.4845 14.3947 5.8311 0.0075 0.8682 5.9618 1.8676 1.0833 15.9824 10.5461 16.5119 17.7462 0.2834 31.9245 1.9758 48.1859 10.8045 1.7261 3.8517 4.0372 13.4052 25.9275 74.0354 1.4460 6.8674 3.8029 3.3606 60.6702 10.0586 3.7739 0.1226 67.7936 2.5594 113.8596 297.0886 1.4609 13.7679 9.8976 6.0062 51.6726 81.9551 21.8041 29.9582 56.2514 458.3069 216.3578 64.1788 31.8696 5.1149 25.9450 4.1664 4.4068 227.9517 37.8319 5.0022 81.5911 6.6623 4.4352 2.7021 13.2410 9.8235 92.4234 89.0020 11.4380 24.5842 23.6324 56.7782 14.5163 8.2298 20.3187 3.9247 11.0837 13.0859 3.3669 396.0321 12.4831 476.8896 23.3167 282.9563 130.7209 172.0829 69.4744 36.5614 199.1867 3.6362 34.2045 19.9566 36.3273 16.6837 11.9350 36.3446 31.0981 23.1725 55.8514 14.0437 51.1155 37.0798 15.6466 19.8762 9.5209 4.4853 3.2034 34.9912 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.10 -0.08 -0.03 0.08 -0.05 -0.03 -0.08 0.05 0.07 -0.02 0.00 0.00 0.09 -0.10 -0.02 0.07 -0.03 -0.06 0.04 0.08 0.07 0.01 -0.05 -0.07 0.01 0.13 0.02 -0.06 0.11 0.15 -0.08 -0.04 0.15 -0.11 -0.02 -0.01 0.09 -0.07 -0.01 0.06 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