Gaussian 09 GINC-KIMIK2029 CBGUSER 000292028 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.1962999999998 0 1 AuxInfo=1/0/N:24,22,21,19,20,11,12,13,14,16,17,8,23,10,7,18,15,9,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:41O1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s7;s10;s10;s2s4s8;s13;s14;s3s16s17;s11;s12;s19s20;s2;s3s5;s23;s8;s8;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30462.inp" -scrdir="/scratch/" chk=000292028.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292028 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 19 19 20 20 21 22 22 22 23 24 24 24 9 15 22 18 23 15 23 7 8 9 11 12 15 25 26 10 13 14 19 27 20 28 16 29 17 30 18 31 18 32 21 33 21 34 35 36 37 38 24 39 40 41 1.2133 1.372 1.4557 1.3936 1.3999 1.2067 1.2001 1.4503 1.4744 1.4244 1.4085 1.4055 1.5287 1.1199 1.1187 1.4957 1.4038 1.4013 1.395 1.0916 1.3973 1.0913 1.3923 1.0937 1.3964 1.092 1.4063 1.0879 1.3977 1.0935 1.3989 1.0899 1.3971 1.0901 1.0874 1.0944 1.0962 1.0945 1.4861 1.1036 1.1031 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 7 7 8 6 6 11 6 6 6 15 15 25 1 1 6 9 9 13 7 7 19 7 7 20 10 10 16 10 10 17 2 2 4 13 13 18 14 14 18 3 3 16 11 11 21 12 12 21 19 19 20 2 2 2 36 36 37 3 3 5 23 23 23 39 39 40 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 22 23 8 9 9 11 12 12 15 25 26 25 26 26 6 10 10 13 14 14 19 27 27 20 28 28 16 29 29 17 30 30 4 8 8 18 31 31 18 32 32 16 17 17 21 33 33 21 34 34 20 35 35 36 37 38 37 38 38 5 24 24 39 40 41 40 41 41 116.9054 124.5874 117.6455 121.6845 120.6627 119.1467 120.7932 120.0425 111.8154 110.2377 110.912 107.9632 109.303 106.4215 120.1901 122.9396 116.8272 120.0913 119.0866 120.6817 119.5997 120.6452 119.7356 119.4745 121.794 118.7263 119.9513 119.8506 120.1924 120.2644 120.1653 119.5696 122.3869 109.9196 127.6546 118.3762 121.6711 119.9518 118.1274 120.6062 121.2658 112.152 125.2461 122.5957 120.5931 119.4499 119.957 120.7239 119.2857 119.9897 119.5636 120.1808 120.2547 108.0238 110.67 102.961 110.7869 112.1926 111.8837 123.0626 106.5869 130.3497 112.7856 110.6876 110.7867 107.5081 107.6813 107.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 15 23 23 18 18 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 12 12 6 6 11 11 6 6 25 25 26 26 1 1 6 6 9 9 14 14 9 9 13 13 7 7 27 27 7 7 28 28 10 10 29 29 10 10 30 30 13 13 31 31 14 14 32 32 11 11 33 33 12 12 34 34 3 3 3 5 5 5 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 15 15 22 22 22 18 18 23 23 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 4 8 36 37 38 16 17 5 24 11 12 11 12 15 25 26 15 25 26 1 10 1 10 19 27 19 27 20 28 20 28 2 4 2 4 2 4 13 14 13 14 16 29 16 29 17 30 17 30 21 33 21 33 21 34 21 34 18 31 18 31 18 32 18 32 3 17 3 17 3 16 3 16 20 35 20 35 19 35 19 35 39 40 41 39 40 41 -2.832 179.2773 -82.5938 38.8485 158.5585 173.6756 -7.2077 -1.5178 178.777 -146.5731 31.9052 34.4065 -147.1153 -86.5678 33.5399 151.148 92.4631 -147.4291 -29.8211 7.6917 -169.9904 -171.2995 11.0184 178.3603 -3.2471 -0.1296 178.263 -178.0238 2.8149 0.4409 -178.7204 -81.0165 101.2333 157.5528 -20.1974 42.1838 -135.5663 87.8634 -87.8584 -94.524 89.7542 -176.1377 4.7243 -0.485 -179.623 176.3762 -3.312 0.6804 -179.0078 -0.3537 179.5876 -178.761 1.1802 -0.2752 -179.974 178.9119 -0.7869 0.2128 179.8703 179.3478 -0.9947 -0.5907 179.6817 179.0993 -0.6283 179.0016 -0.1421 -0.6619 -179.8057 -178.699 0.33 1.0267 -179.9444 0.5199 -179.8192 -179.4211 0.2399 -0.2024 -179.863 179.4943 -0.1664 0.8036 -119.6887 121.589 -178.8723 60.6354 -58.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13163 LenP2D= 41276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00201 0.00649 0.00792 0.01013 0.01147 0.01598 0.01667 0.01703 0.01742 0.01935 0.02006 0.02023 0.02040 0.02053 0.02070 0.02084 0.02091 0.02107 0.02112 0.02119 0.02121 0.02126 0.02127 0.02134 0.02139 0.02246 0.02370 0.03077 0.03850 0.04331 0.04896 0.06156 0.06844 0.07360 0.07702 0.10151 0.10359 0.10602 0.13692 0.15385 0.15723 0.15911 0.15986 0.15995 0.16000 0.16002 0.16004 0.16004 0.16010 0.16031 0.16050 0.16088 0.16190 0.16522 0.19394 0.21543 0.22020 0.22029 0.22521 0.22988 0.23347 0.23824 0.24064 0.24317 0.24849 0.25000 0.25057 0.25302 0.25419 0.25876 0.26478 0.30042 0.31801 0.32019 0.33019 0.33292 0.33350 0.33390 0.33954 0.34099 0.34272 0.34285 0.34315 0.34380 0.34538 0.34573 0.34690 0.34798 0.34818 0.34932 0.35067 0.35230 0.36015 0.37907 0.40147 0.40819 0.41303 0.41393 0.42315 0.42937 0.43940 0.44907 0.45269 0.45287 0.45789 0.45971 0.46128 0.46500 0.47752 0.49804 0.57098 0.58264 0.72216 0.82974 0.99266 1.02699 RFO step: Lambda=-1.75377742D-07. 1 2 3 0.00180821 0.00000309 0.00000000 0.00000291 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.39145 2.61916 2.80685 2.69832 2.67507 2.36518 2.35699 2.73017 2.78667 2.68492 2.68830 2.68606 2.90706 2.08232 2.08200 2.84843 2.67990 2.67902 2.66113 2.06135 2.66991 2.06687 2.65500 2.06748 2.66866 2.07207 2.67394 2.06691 2.67512 2.05950 2.67378 2.07052 2.66566 2.07043 2.06940 2.08342 2.08387 2.07517 2.85779 2.07605 2.08676 2.08566 2.02523 2.18336 2.04778 2.12283 2.08430 2.10462 2.10384 2.07309 2.00281 1.93397 1.90720 1.87673 1.85652 1.88159 2.14236 2.08737 2.05256 2.06550 2.13357 2.07685 2.09808 2.09669 2.08831 2.10182 2.12045 2.06092 2.10170 2.07636 2.10502 2.11991 2.08951 2.07321 2.16632 1.93929 2.17644 2.08852 2.12004 2.07457 2.06464 2.11091 2.10762 1.97235 2.19637 2.11434 2.11173 2.07646 2.09499 2.10644 2.07788 2.09887 2.07521 2.10385 2.10413 1.91854 1.92097 1.82639 1.91032 1.94111 1.94519 2.17368 1.91126 2.19823 1.94780 1.90505 1.90654 1.91327 1.91891 1.87059 -0.03599 -3.12848 -1.03635 1.06907 -3.12221 3.11170 -0.04653 -0.00936 3.12923 -2.86249 0.21701 0.53396 -2.66971 -1.36046 0.76896 2.83982 1.53212 -2.62165 -0.55079 0.25610 -2.83981 -2.62543 0.56184 3.08355 -0.07377 0.00297 3.12883 -3.08196 0.06173 -0.00135 -3.14084 -0.69312 2.49791 -2.85332 0.33772 1.41785 -1.67430 0.73597 -2.27500 -2.44980 0.82242 -3.04519 0.08125 -0.02989 3.09656 3.02590 -0.07936 0.01575 -3.08951 -0.00152 -3.14152 -3.12746 0.01572 -0.00177 3.14100 3.13780 -0.00262 0.02080 -3.13184 -3.10540 0.02515 0.00726 -3.12927 3.11285 -0.02368 3.12875 0.00291 -0.00209 -3.12792 -3.14046 -0.01676 -0.00391 3.11979 -0.00159 3.14053 3.13840 -0.00266 0.00323 -3.13890 -3.13955 0.00151 0.04685 -2.07062 2.17242 -3.09780 1.06791 -0.97223 -0.00011 0.00008 -0.00004 0.00002 0.00001 0.00001 0.00011 -0.00005 -0.00007 0.00011 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 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-0.00004 -0.00013 0.00004 -0.00006 -0.00006 -0.00004 -0.00010 -0.00008 0.00009 0.00013 0.00004 0.00008 0.00009 0.00006 -0.00018 -0.00021 0.00003 -0.00019 0.00012 -0.00010 -0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00022 0.00018 -0.00001 -0.00004 -0.00003 -0.00006 -0.00001 0.00002 -0.00004 -0.00001 0.00369 0.00394 0.00396 0.00378 0.00403 0.00405 2.39139 2.61958 2.80672 2.69840 2.67482 2.36503 2.35720 2.72996 2.78653 2.68522 2.68832 2.68601 2.90686 2.08234 2.08200 2.84835 2.68001 2.67893 2.66107 2.06136 2.66992 2.06692 2.65495 2.06750 2.66866 2.07207 2.67390 2.06691 2.67508 2.05950 2.67381 2.07052 2.66562 2.07042 2.06939 2.08342 2.08389 2.07520 2.85779 2.07606 2.08679 2.08559 2.02511 2.18339 2.04779 2.12290 2.08394 2.10463 2.10383 2.07310 2.00238 1.93417 1.90698 1.87693 1.85650 1.88190 2.14232 2.08760 2.05236 2.06533 2.13371 2.07687 2.09809 2.09669 2.08830 2.10180 2.12038 2.06100 2.10171 2.07627 2.10510 2.11987 2.08951 2.07325 2.16631 1.93895 2.17679 2.08845 2.12010 2.07459 2.06464 2.11096 2.10757 1.97233 2.19631 2.11442 2.11171 2.07643 2.09505 2.10645 2.07783 2.09890 2.07522 2.10387 2.10410 1.91883 1.92088 1.82648 1.91025 1.94112 1.94497 2.17375 1.91140 2.19803 1.94780 1.90493 1.90647 1.91314 1.91916 1.87067 -0.03613 -3.12876 -1.03096 1.07449 -3.11703 3.11113 -0.04714 -0.00936 3.12932 -2.86349 0.21610 0.53423 -2.66937 -1.36030 0.76921 2.84043 1.53111 -2.62256 -0.55134 0.25606 -2.83969 -2.62424 0.56319 3.08378 -0.07349 0.00311 3.12902 -3.08221 0.06153 -0.00151 -3.14095 -0.69409 2.49683 -2.85439 0.33652 1.41633 -1.67594 0.73574 -2.27516 -2.45019 0.82209 -3.04524 0.08147 -0.02999 3.09673 3.02586 -0.07949 0.01579 -3.08956 -0.00157 -3.14157 -3.12756 0.01563 -0.00167 3.14112 3.13784 -0.00255 0.02089 -3.13178 -3.10558 0.02494 0.00730 -3.12946 3.11298 -0.02378 3.12869 0.00290 -0.00211 -3.12791 -3.14046 -0.01680 -0.00369 3.11997 -0.00161 3.14049 3.13837 -0.00272 0.00322 -3.13887 -3.13959 0.00150 0.05054 -2.06669 2.17638 -3.09402 1.07194 -0.96818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.008586 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.252612e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 19 19 20 20 21 22 22 22 23 24 24 24 9 15 22 18 23 15 23 7 8 9 11 12 15 25 26 10 13 14 19 27 20 28 16 29 17 30 18 31 18 32 21 33 21 34 35 36 37 38 24 39 40 41 1.2655 1.386 1.4853 1.4279 1.4156 1.2516 1.2473 1.4447 1.4746 1.4208 1.4226 1.4214 1.5383 1.1019 1.1017 1.5073 1.4181 1.4177 1.4082 1.0908 1.4129 1.0937 1.405 1.0941 1.4122 1.0965 1.415 1.0938 1.4156 1.0898 1.4149 1.0957 1.4106 1.0956 1.0951 1.1025 1.1027 1.0981 1.5123 1.0986 1.1043 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 18 7 7 8 6 6 11 6 6 6 15 15 25 1 1 6 9 9 13 7 7 19 7 7 20 10 10 16 10 10 17 2 2 4 13 13 18 14 14 18 3 3 16 11 11 21 12 12 21 19 19 20 2 2 2 36 36 37 3 3 5 23 23 23 39 39 40 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 22 23 8 9 9 11 12 12 15 25 26 25 26 26 6 10 10 13 14 14 19 27 27 20 28 28 16 29 29 17 30 30 4 8 8 18 31 31 18 32 32 16 17 17 21 33 33 21 34 34 20 35 35 36 37 38 37 38 38 5 24 24 39 40 41 40 41 41 116.0371 125.0971 117.3289 121.6292 119.4215 120.5859 120.5414 118.7792 114.7528 110.8081 109.2744 107.5289 106.3706 107.8073 122.7479 119.5977 117.6031 118.3447 122.2443 118.9948 120.2109 120.1316 119.6515 120.4252 121.4928 118.0819 120.4188 118.9667 120.6087 121.4619 119.7199 118.7862 124.1212 111.1131 124.7008 119.6636 121.4695 118.8639 118.2951 120.9465 120.7577 113.0075 125.8426 121.143 120.9933 118.9723 120.0343 120.6901 119.0536 120.2563 118.9008 120.5415 120.5577 109.9243 110.0637 104.6444 109.4531 111.2172 111.4513 124.5429 109.5073 125.9495 111.6008 109.1516 109.2368 109.6223 109.9452 107.1769 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 15 15 15 23 23 18 18 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 12 12 6 6 11 11 6 6 25 25 26 26 1 1 6 6 9 9 14 14 9 9 13 13 7 7 27 27 7 7 28 28 10 10 29 29 10 10 30 30 13 13 31 31 14 14 32 32 11 11 33 33 12 12 34 34 3 3 3 5 5 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 15 15 22 22 22 18 18 23 23 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 4 8 36 37 38 16 17 5 24 11 12 11 12 15 25 26 15 25 26 1 10 1 10 19 27 19 27 20 28 20 28 2 4 2 4 2 4 13 14 13 14 16 29 16 29 17 30 17 30 21 33 21 33 21 34 21 34 18 31 18 31 18 32 18 32 3 17 3 17 3 16 3 16 20 35 20 35 19 35 19 35 39 40 41 39 40 -2.0621 -179.2486 -59.3784 61.253 -178.8893 178.2875 -2.6658 -0.5361 179.2919 -164.0088 12.4339 30.5939 -152.9634 -77.9483 44.0583 162.7094 87.7841 -150.2093 -31.5582 14.6737 -162.7093 -150.426 32.191 176.6746 -4.2265 0.17 179.269 -176.5835 3.5368 -0.0773 -179.957 -39.7131 143.12 -163.4829 19.3501 81.2369 -95.9301 42.168 -130.3477 -140.3633 47.121 -174.4767 4.6555 -1.7125 177.4197 173.3714 -4.5468 0.9025 -177.0157 -0.0869 -179.9961 -179.1901 0.9006 -0.1012 179.9659 179.7825 -0.1503 1.1917 -179.441 -177.9261 1.4412 0.4162 -179.2941 178.3534 -1.3569 179.264 0.1669 -0.1197 -179.2169 -179.9348 -0.96 -0.2239 178.7509 -0.0912 179.9391 179.817 -0.1526 0.1849 -179.8455 -179.883 0.0866 2.6844 -118.638 124.4705 -177.4907 61.1869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1962999999998 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2.214417 5.169865 6.421098 4.985203 4.739996 3.457512 6.934830 7.391340 3.932168 2.182875 6.114970 3.453606 1.089841 2.183966 8.240832 8.630478 9.020102 7.694167 2.818428 4.325915 5.315319 4.026906 6.510790 7.369599 5.025570 2.500879 4.341453 0.000000 4.597487 6.714163 10.405109 7.439470 10.946765 4.650714 3.440170 5.898382 5.033706 6.394139 2.162940 3.911259 7.394960 6.898997 6.640461 8.656701 8.238835 9.022058 1.095674 3.429843 2.180442 7.748147 11.219816 12.621728 5.926330 6.689177 2.478659 5.004509 7.317683 6.412019 9.494489 8.785609 0.000000 6.148586 5.537311 11.205055 4.972629 11.581774 4.654303 3.445015 4.877389 5.880803 7.157278 3.917465 2.167952 8.249771 7.575001 4.923205 9.508908 8.938427 9.807099 3.431952 1.095622 2.178908 6.156280 11.950904 13.400512 4.455535 5.959831 5.008189 2.459794 8.228777 6.998827 10.387354 9.426148 4.344156 0.000000 6.134639 6.925383 11.843511 7.004975 12.267592 5.391154 3.947743 6.196494 6.273022 7.687920 3.448917 3.447411 8.770753 8.153730 6.595799 10.080774 9.553231 10.422520 2.185376 2.181672 1.095079 7.706464 12.622391 14.075813 5.938883 7.203003 4.342351 4.329081 8.684963 7.556708 10.951569 10.054580 2.519791 2.519401 0.000000 5.400014 2.130207 8.962390 2.743270 10.153362 4.566561 4.813321 4.145848 5.043210 5.728443 5.937474 4.477110 5.952398 6.679000 2.721812 7.019680 7.669494 7.798866 6.629034 5.374394 6.397191 1.102500 10.017742 11.143378 4.729001 4.729483 6.482739 3.888523 5.561761 6.884995 7.465077 8.500307 7.583563 5.530129 7.215706 0.000000 5.709880 2.132143 7.832219 2.745607 9.073073 4.883155 5.594352 4.148015 5.137602 5.336328 6.807421 5.506501 5.324465 6.170919 2.737496 6.110902 6.887597 6.838204 7.745724 6.644236 7.688600 1.102738 8.850774 9.860925 4.849695 4.312685 7.180221 4.824351 5.058438 6.557814 6.450828 7.696207 8.704758 6.885866 8.609373 1.800368 0.000000 4.759906 2.058352 7.939937 3.817707 9.469255 4.642892 5.205809 4.469368 4.583680 5.039142 6.151730 5.353631 4.857157 6.191651 3.308877 5.857883 7.030699 6.862748 7.057339 6.383632 7.172606 1.098133 9.133931 10.136811 5.355927 4.763951 6.405087 4.993515 4.258527 6.666835 6.112353 7.984898 7.890643 6.785301 8.069098 1.815960 1.818692 0.000000 8.651319 9.132505 2.410432 10.128825 3.337740 9.008967 10.401467 8.810734 8.105860 6.617727 10.891177 11.439325 5.871414 6.181824 9.368451 4.471897 4.875702 3.829311 12.285270 12.775631 13.175497 9.907799 2.171894 1.098596 9.469267 7.775286 10.292347 11.324875 6.560186 7.040504 4.117165 4.890592 12.756995 13.585192 14.248367 10.966730 9.649551 9.817292 0.000000 9.250030 10.079715 3.116471 10.912088 2.808512 9.498220 10.829156 9.352895 8.666568 7.192110 11.215631 11.900444 6.722558 6.465274 10.143751 5.408685 5.078469 4.425938 12.566195 13.181792 13.500227 11.025891 2.145250 1.104265 9.869359 8.313002 10.575033 11.853867 7.551808 7.132766 5.322209 4.750607 12.970681 14.014912 14.543736 12.036776 10.824832 11.025626 1.800307 0.000000 9.483058 9.634122 3.155350 10.233519 2.778865 9.420360 10.817918 9.011031 8.741238 7.236897 11.418167 11.739332 6.770923 6.510261 9.625070 5.451879 5.123612 4.467292 12.793841 13.084111 13.582287 10.450512 2.145908 1.103683 9.496667 7.920889 10.918373 11.530231 7.608138 7.185445 5.363259 4.798168 13.332388 13.821703 14.652526 11.462808 10.084751 10.538721 1.803399 1.776900 0.000000 0.4435437 0.1073380 0.0982899 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= 257 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13002 LenP2D= 40486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.46D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1125.05791676639 -1124.83227380561 0.225642960773 -1125.35593008207 -0.523656276455 -1125.42858198115 -0.072651899077 -1125.54122842003 -0.112646438883 -1125.54936728937 -0.008138869344 -1125.55052314122 -0.001155851846 -1125.55072118565 -0.000198044430 -1125.55075237958 -0.000031193932 -1125.55061931657 0.000133063007 -1125.55061918329 0.000000133279 -1125.55061976461 -0.000000581315 -1125.55061988000 -0.000000115386 -1125.55061993385 -0.000000053857 -1125.55061993661 -0.000000002754 -1125.55061993678 -0.000000000169 -1125.55061993680 -0.000000000028 -1125.55061993681 -0.000000000010 -1125.55061994 18 1.121536964721e+03 -6.584717002809e+03 2.359833981560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18177062e+00 1.26849859e+00 1.73248178e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018988727 -0.059161512 0.041650670 -0.009118557 -0.008900558 -0.002261015 -0.008238260 0.006497919 0.011198912 0.051611619 0.047798370 -0.003661686 0.007710764 -0.033408263 -0.065159016 -0.003792511 0.003031719 -0.005966797 -0.014604897 -0.001554537 0.003382629 -0.001875061 0.001846859 -0.017209683 -0.006289711 0.051390671 -0.035747084 0.007621206 0.000650484 0.000399608 -0.005743314 -0.007993915 0.000242812 -0.003792547 0.009042541 0.000771341 0.002670567 0.001708169 0.010260246 0.005480541 -0.002778889 -0.002692960 -0.040621988 -0.036843641 -0.009072132 0.001353980 -0.001443544 0.000382348 -0.004528691 -0.009310530 -0.013105455 0.001024402 0.005091050 0.005858419 0.002537458 -0.009097885 -0.001047020 0.007688013 0.006635197 -0.001206758 0.010591624 -0.001553013 -0.000834339 -0.004964418 0.002349025 0.003919153 -0.009859285 0.029036087 0.054263084 -0.022632824 0.005444939 0.005031080 -0.002192024 -0.002904618 0.009993393 0.009410413 -0.000462186 0.006871658 0.000556299 0.001171136 -0.001034022 -0.001137251 0.000456012 -0.000602517 -0.001347745 -0.002842952 -0.000644141 0.001264301 -0.001200709 -0.001535133 -0.003083187 0.001308971 0.001622256 0.001991315 0.001758658 0.002953564 0.000896328 -0.003745940 -0.000628565 0.002338085 0.003022974 -0.000141034 0.005445971 -0.001028982 -0.000493729 0.002354249 0.002805203 0.006613121 0.001204128 0.003927051 0.000349404 -0.001809201 0.003839860 0.005541659 0.003645752 -0.001983767 -0.002956229 -0.000395500 -0.001652689 -0.002425813 -0.000358770 -0.000944764 -0.002880229 0.065159016 0.015646184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.57780321194 -1125.57784478279 -0.000041570841 -1125.57784439967 0.000000383113 -1125.57784496340 -0.000000563725 -1125.57784507264 -0.000000109244 -1125.57784508365 -0.000000011007 -1125.57784508393 -0.000000000279 -1125.57784508401 -0.000000000081 -1125.57784508405 -0.000000000040 -1125.57784508 9 1.120262565225e+03 -6.507121262215e+03 2.321746246278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13253 0.85915 0.97416 0.87375 1.29935 1.04641 1.02622 0.40365 0.33051 0.28177 1.13241 0.85927 0.95296 0.89049 1.24279 1.16085 1.01103 0.46174 0.36804 0.17104 1.13236 0.85931 0.95032 0.88752 1.02164 1.23316 1.17824 0.21709 0.47297 0.33379 1.13255 0.85913 0.97752 0.85705 1.01485 1.09965 1.25814 0.36501 0.25658 0.41672 1.13253 0.85916 0.97737 0.85708 1.29169 1.01158 1.07514 0.40307 0.37289 0.24197 1.15919 0.83100 0.81486 0.75851 0.97238 1.00663 1.09668 0.11759 0.20285 0.27327 1.17440 0.81410 0.76489 0.30894 0.80683 0.93334 0.82749 -0.12272 -0.15668 0.17810 1.17424 0.81410 0.72959 0.71961 0.97179 0.78439 0.91225 0.23278 0.03664 0.17551 1.17452 0.81395 0.78825 0.27897 0.90207 0.78221 0.80034 0.10428 0.12797 0.11089 1.17433 0.81390 0.75124 0.46194 0.89537 0.79643 0.92032 -0.07256 0.21721 -0.22949 1.17436 0.81408 0.75395 0.53730 0.93404 0.90176 0.78647 0.08488 0.13155 0.21927 1.17433 0.81407 0.74924 0.54713 0.91058 0.91989 0.80184 0.02322 0.16984 0.24962 1.17440 0.81401 0.75470 0.56219 0.91929 0.74443 0.94354 0.04977 0.21812 0.17083 1.17438 0.81394 0.74895 0.58256 0.92655 0.76238 0.92346 0.07073 0.23799 0.12036 1.17466 0.81390 0.81003 0.24062 0.73031 0.89592 0.80338 0.17175 0.04657 0.04292 1.17435 0.81406 0.75006 0.56513 0.93485 0.77531 0.91595 0.10045 0.24161 0.12177 1.17435 0.81406 0.75065 0.54711 0.91446 0.77098 0.94335 0.00863 0.23930 0.15576 1.17448 0.81401 0.77517 0.33430 0.72961 0.82540 0.96564 -0.06040 0.19611 -0.10604 1.17442 0.81412 0.75549 0.53415 0.90929 0.92747 0.76740 -0.01019 0.12916 0.22962 1.17441 0.81411 0.75404 0.54015 0.91582 0.91739 0.77220 0.07659 0.05481 0.23293 1.17441 0.81417 0.75425 0.53343 0.93154 0.90086 0.77507 0.14181 0.00335 0.22180 1.17437 0.81432 0.75275 0.67447 0.97352 0.79702 0.85733 0.19264 0.10383 0.15422 1.17472 0.81401 0.81537 0.23762 0.89011 0.71550 0.80743 0.05202 0.15979 0.06487 1.17417 0.81434 0.72817 0.71756 0.85429 0.94004 0.95337 0.13880 0.21644 0.21899 0.50727 0.21784 0.50596 0.20450 0.51238 0.21407 0.51716 0.22972 0.51166 0.22018 0.51411 0.22758 0.51097 0.22915 0.50544 0.18841 0.51581 0.25660 0.51606 0.25649 0.51570 0.25399 0.50928 0.24435 0.50951 0.24679 0.51235 0.24731 0.50621 0.23349 0.50186 0.24469 0.50224 0.24541 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 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.227497 -0.250609 -0.286380 -0.237194 -0.222488 -0.232976 0.471319 -0.550909 0.116560 0.271329 -0.337657 -0.359758 -0.351270 -0.361288 0.269943 -0.393546 -0.318643 0.351699 -0.230909 -0.252447 -0.250680 -0.494469 0.268567 -0.756146 0.274889 0.289541 0.273550 0.253117 0.268165 0.258306 0.259878 0.306148 0.227588 0.227456 0.230306 0.246364 0.243699 0.240345 0.260298 0.253441 0.252357 0.00000 -9.33317110e-01 5.64150462e-01 3.69918895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3723 1.4339 0.9402 2.9271 -111.1686 -140.9023 -141.4694 -0.9287 -8.8614 11.1010 20.0115 -9.7222 -10.2893 -0.9287 -8.8614 11.1010 -133.9968 -50.7708 43.3558 5.0302 -29.7186 21.6868 11.9915 25.8996 39.4334 20.5721 -8882.9356 -2169.7747 -1099.3766 -353.7198 -342.2796 -500.2581 11.3497 -253.9569 -113.9915 -2118.2287 -2266.9937 -503.9260 -86.4826 30.1238 -103.1470 0 -1125.5778451 5.129E-9 3.883E-5 14.8780847,-7.2282475,-7.6498371,-0.6904368,-6.5882559,8.2533246 C01 [X(C18H17N1O5)] -0.9333171 0.5641505 0.3699189 @ -0.000012028 0.000069783 -0.000087334 -0.000007565 -0.000002083 0.000110008 0.000003996 -0.000039251 0.000007320 0.000003680 0.000014444 0.000013424 0.000023616 0.000037997 -0.000114636 0.000061907 0.000113264 -0.000095078 -0.000015651 0.000011619 -0.000016486 0.000040654 -0.000061331 0.000000271 -0.000072251 -0.000125371 0.000192706 0.000036919 0.000007444 -0.000043760 0.000017005 0.000001987 0.000003666 -0.000011459 -0.000003648 0.000014948 -0.000038555 -0.000012562 0.000009536 -0.000002538 0.000006976 0.000020602 0.000008778 -0.000015340 -0.000101968 0.000022829 0.000010362 -0.000003893 0.000015550 -0.000019042 0.000001627 -0.000001653 0.000014860 -0.000018744 -0.000024867 -0.000021076 0.000014288 0.000021895 -0.000025376 0.000001316 -0.000010448 0.000031296 -0.000013793 -0.000019854 -0.000052031 -0.000043352 -0.000047212 -0.000032241 0.000119775 -0.000024250 0.000057613 -0.000003381 0.000010979 0.000024323 0.000006955 0.000000288 0.000006715 0.000024834 -0.000003499 -0.000006191 -0.000010793 -0.000025270 0.000007230 -0.000006393 0.000007620 0.000005520 0.000002647 -0.000001671 0.000003607 -0.000004139 0.000001740 -0.000006653 0.000001251 0.000002622 0.000007993 0.000004785 0.000000353 0.000003162 -0.000008496 -0.000003659 0.000000573 0.000001706 0.000000639 0.000002566 0.000003568 0.000003370 0.000006130 0.000010692 0.000007674 0.000004813 0.000006070 0.000004378 0.000000192 0.000009724 0.000009513 0.000006821 -0.000004826 0.000010765 -0.000012137 0.000015254 0.000005660 -0.000022958 -0.000019900 310.1962999999998 AuxInfo=1/0/N:24,22,21,19,20,11,12,13,14,16,17,8,23,10,7,18,15,9,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:41O1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s7;s10;s10;s2s4s8;s13;s14;s3s16s17;s11;s12;s19s20;s2;s3s5;s23;s8;s8;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000292028 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:24,22,21,19,20,11,12,13,14,16,17,8,23,10,7,18,15,9,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:41O1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s7;s10;s10;s2s4s8;s13;s14;s3s16s17;s11;s12;s19s20;s2;s3s5;s23;s8;s8;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31545.inp" -scrdir="/scratch/" chk=000292028-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 000292028 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000046 0.200834 0.026779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.689718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.5346261940 274 644 274 86 86 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 41 41 41 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 0 310.1962999999998 AuxInfo=1/0/N:24,22,21,19,20,11,12,13,14,16,17,8,23,10,7,18,15,9,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:41O1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s7;s10;s10;s2s4s8;s13;s14;s3s16s17;s11;s12;s19s20;s2;s3s5;s23;s8;s8;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.714134 0.000000 6.376388 6.996539 0.000000 5.496328 2.331020 8.026914 0.000000 7.586595 8.144803 2.358355 8.622795 0.000000 2.359110 2.801865 6.617340 3.644698 7.288551 0.000000 2.882659 3.561804 8.001208 4.136175 8.593017 1.444742 0.000000 3.628802 2.413207 6.487702 2.474921 6.987902 1.474644 2.493601 0.000000 1.265499 3.097975 5.744174 4.591785 6.746617 1.420796 2.501775 2.500331 0.000000 2.399537 3.616547 4.244624 5.001472 5.324434 2.505051 3.835573 2.935330 1.507323 0.000000 2.858738 4.733847 8.503706 5.548306 9.112477 2.490501 1.422587 3.794475 2.983669 4.372513 0.000000 4.187191 3.774904 9.055870 3.674413 9.542515 2.488920 1.421399 2.858532 3.752458 4.991155 2.447676 0.000000 2.933340 3.960985 3.680635 5.684214 5.338039 3.690944 4.975990 4.028817 2.512550 1.418143 5.453887 6.102454 0.000000 3.563948 4.558678 3.781209 5.397317 4.262184 3.083278 4.381609 3.198617 2.561645 1.417676 4.928224 5.456079 2.443359 0.000000 4.264949 1.386001 7.172115 1.251597 7.926414 2.537868 3.254220 1.538350 3.359056 3.831759 4.626813 3.191767 4.540860 4.386281 0.000000 4.278223 5.062570 2.370746 6.572937 4.329805 4.895466 6.243920 5.015844 3.810803 2.450035 6.730329 7.346880 1.404965 2.817072 5.540958 0.000000 4.745979 5.566409 2.531806 6.346056 2.889992 4.467614 5.790580 4.392200 3.857787 2.468594 6.317185 6.829569 2.842452 1.412197 5.435269 2.465366 0.000000 5.015977 5.758348 1.427887 6.860461 2.947185 5.199243 6.576722 5.156725 4.325897 2.823404 7.089274 7.651523 2.438006 2.427649 5.920378 1.414988 1.415612 0.000000 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8.889642 10.267911 8.640074 8.093659 6.592008 10.765635 11.281369 6.066582 5.930991 9.321386 4.721782 4.544566 3.774037 12.142807 12.604170 13.011267 10.120706 1.512275 0.000000 4.470020 3.315914 7.161822 2.606385 7.337574 2.131493 2.684377 1.101913 3.373321 3.820153 3.978650 2.683707 5.018380 3.772888 2.145189 5.921606 4.921237 5.872500 4.924385 3.964050 4.934829 4.561915 7.750025 9.190959 0.000000 3.862761 2.808277 5.481174 2.993617 5.943662 2.112112 3.396458 1.101749 2.617696 2.431697 4.551210 3.935113 3.458712 2.433598 2.129733 4.218359 3.445437 4.203281 5.790241 5.327909 6.128775 4.158599 6.183446 7.578656 1.780619 0.000000 2.321898 5.061246 7.945062 6.165977 8.631685 2.723080 2.184396 4.163469 2.694184 3.965118 1.090817 3.440765 4.960952 4.545035 5.114146 6.188656 5.864203 6.563405 2.166292 3.912612 3.439840 6.315414 8.813083 10.191513 4.503006 4.708175 0.000000 4.718810 3.360053 8.989144 2.715077 9.441975 2.745480 2.200208 2.526813 4.083929 5.127311 3.452543 1.093743 6.187029 5.536599 2.515683 7.357229 6.831665 7.628470 3.908836 2.155757 3.428407 4.222539 9.746961 11.162428 2.236908 3.610530 4.365999 0.000000 2.722409 3.772399 4.546548 5.809564 6.372679 3.928559 5.057063 4.405013 2.690689 2.170467 5.469548 6.152622 1.094063 3.430662 4.649833 2.176286 3.936028 3.435171 6.794640 7.357915 7.647600 4.641013 5.882494 6.888133 5.468212 4.046591 4.989380 6.274143 0.000000 3.842068 4.837245 4.685028 5.316821 4.713118 2.869499 3.979541 2.977902 2.785602 2.180227 4.511864 4.976343 3.438037 1.096491 4.394243 3.913145 2.165154 3.419120 5.790898 6.161879 6.521543 6.284507 5.166949 6.667201 3.254697 2.396235 4.239980 5.099733 4.336321 0.000000 4.995483 5.660139 2.526343 7.291979 4.795670 5.833691 7.154238 5.948232 4.695220 3.450366 7.614496 8.242262 2.185107 3.910510 6.296268 1.093762 3.444209 2.166267 8.998941 9.538128 9.886920 6.414088 3.939437 4.613533 6.897026 5.174170 7.045664 8.233788 2.533150 5.006470 0.000000 5.668229 6.423212 2.817759 6.913926 2.214416 5.169865 6.421098 4.985204 4.739997 3.457512 6.934830 7.391340 3.932168 2.182876 6.114970 3.453606 1.089841 2.183966 8.240832 8.630479 9.020103 7.694168 2.818428 4.325915 5.315319 4.026907 6.510790 7.369600 5.025570 2.500879 4.341454 0.000000 4.597487 6.714163 10.405109 7.439469 10.946764 4.650714 3.440170 5.898382 5.033705 6.394139 2.162939 3.911259 7.394960 6.898997 6.640461 8.656700 8.238835 9.022058 1.095674 3.429843 2.180442 7.748148 11.219816 12.621728 5.926330 6.689177 2.478658 5.004509 7.317683 6.412019 9.494489 8.785609 0.000000 6.148586 5.537312 11.205055 4.972629 11.581775 4.654304 3.445015 4.877389 5.880803 7.157279 3.917465 2.167953 8.249772 7.575001 4.923206 9.508908 8.938428 9.807099 3.431952 1.095622 2.178908 6.156280 11.950904 13.400512 4.455536 5.959832 5.008188 2.459795 8.228777 6.998828 10.387355 9.426149 4.344156 0.000000 6.134639 6.925383 11.843510 7.004974 12.267592 5.391154 3.947743 6.196493 6.273022 7.687920 3.448917 3.447411 8.770753 8.153729 6.595799 10.080774 9.553232 10.422520 2.185376 2.181672 1.095079 7.706464 12.622391 14.075812 5.938883 7.203003 4.342350 4.329081 8.684963 7.556709 10.951569 10.054581 2.519791 2.519400 0.000000 5.400013 2.130207 8.962390 2.743271 10.153362 4.566561 4.813320 4.145848 5.043209 5.728443 5.937475 4.477109 5.952398 6.679000 2.721813 7.019680 7.669494 7.798866 6.629034 5.374394 6.397191 1.102500 10.017742 11.143378 4.729001 4.729483 6.482739 3.888523 5.561760 6.884995 7.465077 8.500308 7.583563 5.530129 7.215706 0.000000 5.709880 2.132143 7.832219 2.745608 9.073073 4.883155 5.594352 4.148016 5.137602 5.336328 6.807422 5.506500 5.324466 6.170920 2.737496 6.110902 6.887598 6.838205 7.745723 6.644236 7.688600 1.102737 8.850775 9.860925 4.849695 4.312685 7.180221 4.824351 5.058439 6.557815 6.450828 7.696208 8.704758 6.885867 8.609373 1.800368 0.000000 4.759906 2.058351 7.939937 3.817707 9.469255 4.642892 5.205809 4.469368 4.583680 5.039142 6.151730 5.353630 4.857157 6.191651 3.308877 5.857883 7.030699 6.862748 7.057339 6.383631 7.172606 1.098133 9.133931 10.136811 5.355926 4.763950 6.405087 4.993515 4.258527 6.666835 6.112353 7.984898 7.890643 6.785301 8.069097 1.815959 1.818692 0.000000 8.651318 9.132505 2.410432 10.128826 3.337739 9.008967 10.401467 8.810734 8.105860 6.617727 10.891177 11.439325 5.871413 6.181824 9.368451 4.471897 4.875702 3.829311 12.285269 12.775632 13.175498 9.907799 2.171894 1.098596 9.469267 7.775287 10.292347 11.324875 6.560186 7.040504 4.117165 4.890592 12.756995 13.585193 14.248367 10.966730 9.649552 9.817292 0.000000 9.250030 10.079715 3.116471 10.912089 2.808512 9.498220 10.829156 9.352895 8.666569 7.192111 11.215631 11.900444 6.722558 6.465275 10.143751 5.408685 5.078469 4.425938 12.566195 13.181793 13.500228 11.025892 2.145250 1.104266 9.869359 8.313003 10.575033 11.853868 7.551809 7.132766 5.322210 4.750607 12.970681 14.014913 14.543737 12.036776 10.824833 11.025626 1.800307 0.000000 9.483057 9.634121 3.155350 10.233518 2.778865 9.420359 10.817917 9.011031 8.741238 7.236897 11.418167 11.739331 6.770922 6.510260 9.625070 5.451879 5.123611 4.467292 12.793840 13.084111 13.582287 10.450512 2.145908 1.103684 9.496666 7.920888 10.918373 11.530231 7.608138 7.185444 5.363258 4.798168 13.332387 13.821703 14.652525 11.462807 10.084751 10.538721 1.803399 1.776900 0.000000 C18H17NO5 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 0 310.1962999999998 AuxInfo=1/0/N:24,22,21,19,20,11,12,13,14,16,17,8,23,10,7,18,15,9,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1/rA:41O1OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s9;s7;s7;s10;s10;s2s4s8;s13;s14;s3s16s17;s11;s12;s19s20;s2;s3s5;s23;s8;s8;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4435437 0.1073380 0.0982899 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= 15931 NPrTT= 82365 LenC2= 13002 LenP2D= 40486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.46D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1125.07599851304 -1124.67544024326 0.400558269776 -1125.35959158281 -0.684151339552 -1125.47494980161 -0.115358218798 -1125.56887987500 -0.093930073387 -1125.57684831526 -0.007968440259 -1125.57762868576 -0.000780370499 -1125.57781575279 -0.000187067034 -1125.57785466154 -0.000038908746 -1125.57782023650 0.000034425032 -1125.57781884959 0.000001386910 -1125.57782085999 -0.000002010398 -1125.57782089523 -0.000000035236 -1125.57782102062 -0.000000125389 -1125.57782102569 -0.000000005075 -1125.57782102585 -0.000000000158 -1125.57782102592 -0.000000000070 -1125.57782102588 0.000000000037 -1125.57782103 18 1.120262780025e+03 -6.507121562032e+03 2.321746334787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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=720132270. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.43D+02 1.06D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.89D+02 2.50D+00. 123 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 7.74D-01 7.68D-02. 123 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.87D-04 1.57D-03. 101 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.20D-08 2.04D-05. 10 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 6.76D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.58D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 606 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.858 -20.006 170.625 -7.107 -1.041 177.009 535.233 -30.342 301.092 -23.559 -15.119 405.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4286.700S 2018-04-10T12:57:14.000+02:00 -18.83279 -18.82311 -18.78022 -18.77630 -18.74650 -14.05503 -10.05316 -10.04332 -10.01312 -9.98971 -9.96472 -9.96051 -9.95470 -9.93297 -9.92931 -9.92542 -9.92509 -9.92357 -9.92068 -9.90889 -9.90825 -9.90616 -9.90404 -9.90316 -1.02972 -1.02501 -0.96026 -0.95986 -0.94658 -0.87796 -0.80050 -0.77416 -0.72674 -0.70970 -0.69877 -0.69268 -0.67800 -0.67181 -0.65226 -0.61401 -0.57704 -0.57291 -0.55108 -0.53214 -0.52717 -0.51309 -0.48915 -0.48015 -0.45936 -0.45501 -0.44447 -0.43959 -0.43724 -0.43605 -0.41730 -0.41175 -0.40832 -0.40591 -0.40066 -0.39440 -0.39051 -0.38622 -0.38020 -0.37739 -0.37324 -0.36963 -0.36206 -0.35101 -0.34585 -0.33875 -0.33191 -0.32735 -0.31890 -0.31689 -0.31645 -0.30503 -0.30216 -0.27275 -0.26890 -0.24829 -0.24414 -0.24145 -0.23394 -0.22729 -0.20823 -0.19598 -0.08798 -0.06788 -0.05800 -0.05508 -0.03619 -0.03304 -0.00589 0.02762 0.04535 0.06661 0.08254 0.08607 0.09412 0.09992 0.10146 0.10877 0.11654 0.12200 0.12371 0.12768 0.13497 0.13675 0.14139 0.14584 0.14913 0.15200 0.15657 0.16092 0.16224 0.16545 0.16789 0.17216 0.18405 0.19664 0.20037 0.20621 0.21051 0.22221 0.22424 0.23008 0.23447 0.23882 0.24792 0.25607 0.25783 0.26030 0.26792 0.27089 0.27464 0.27938 0.28391 0.29300 0.29545 0.29574 0.30752 0.31751 0.31867 0.32300 0.33545 0.33851 0.34318 0.34475 0.34992 0.35589 0.36503 0.36768 0.37403 0.37686 0.38300 0.38700 0.39040 0.39469 0.39974 0.39999 0.41024 0.41638 0.41872 0.42292 0.42590 0.43562 0.44218 0.44829 0.46670 0.47482 0.47928 0.48097 0.48452 0.49381 0.50956 0.52086 0.53034 0.53398 0.55077 0.56183 0.58833 0.59719 0.60402 0.61058 0.61360 0.61937 0.63407 0.64956 0.65844 0.66495 0.68150 0.68531 0.69411 0.70882 0.71167 0.72055 0.73048 0.75177 0.76131 0.77720 0.78547 0.80575 0.81982 0.83716 0.84168 0.85075 0.86521 0.88098 0.89848 0.91082 0.91461 0.91894 0.93950 0.94890 0.95633 0.96171 0.96857 0.98915 0.99699 1.00737 1.02795 1.03210 1.03774 1.04154 1.04505 1.07354 1.08077 1.09504 1.10754 1.13136 1.14360 1.15235 1.15662 1.18391 1.20890 1.23250 1.26915 1.29210 1.31461 1.34099 1.36223 1.39269 1.45768 1.50009 1.53711 1.63525 1.67023 1.68574 1.70068 1.75378 22.27002 22.32438 22.35150 22.40015 22.49051 22.49586 22.55035 22.55628 22.56048 22.56183 22.59408 22.60173 22.63198 22.64188 22.68506 22.70713 22.76547 22.77636 31.53841 41.49177 41.49236 41.50513 41.53656 41.56482 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 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.227405 -0.250502 -0.286365 -0.237132 -0.222572 -0.233012 0.471323 -0.550640 0.116404 0.271329 -0.337740 -0.359632 -0.351368 -0.361166 0.269680 -0.393504 -0.318561 0.351543 -0.230872 -0.252467 -0.250676 -0.494508 0.268719 -0.756126 0.274839 0.289483 0.273559 0.253075 0.268159 0.258293 0.259870 0.306119 0.227570 0.227459 0.230302 0.246374 0.243718 0.240355 0.260298 0.253429 0.252348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N C C C C C C C C C C C C C C C C C C -0.227405 -0.250502 -0.286365 -0.237132 -0.222572 -0.233012 0.471323 0.013682 0.116404 0.271329 -0.064182 -0.106557 -0.083209 -0.102874 0.269680 -0.133634 -0.012442 0.351543 -0.003302 -0.025008 -0.020373 0.235940 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