Gaussian 09 GINC-KIMIK2081 CBGUSER 000026520 EM64L-G09RevD.01 28-Apr-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 256.1720999999999 0 1 AuxInfo=1/0/N:20,11,19,7,18,16,17,13,14,15,8,10,9,12,6,5,4,2,1,3/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1O1NNCCC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s13;s14;s16s17;s15;s19;s7;s7;s11;s11;s11;s5;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6494.inp" -scrdir="/scratch/" chk=000026520.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026520 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 9 10 12 9 12 15 10 12 26 7 8 9 10 11 21 22 13 14 23 24 25 16 27 17 28 19 29 30 18 31 18 32 33 20 34 35 36 1.2336 1.2307 1.2338 1.405 1.4063 1.4586 1.3834 1.3905 1.0162 1.5491 1.546 1.538 1.5304 1.5132 1.0968 1.0983 1.389 1.3888 1.0936 1.0925 1.0964 1.3949 1.0854 1.3949 1.0836 1.4979 1.0962 1.0966 1.3948 1.0861 1.3949 1.0861 1.0861 1.3379 1.087 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 12 7 7 7 8 8 9 6 6 6 11 11 21 6 6 13 1 1 4 2 2 5 7 7 7 23 23 24 3 3 4 8 8 16 8 8 17 4 4 4 19 19 29 13 13 18 14 14 18 16 16 17 15 15 20 19 19 35 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 15 15 12 26 26 8 9 10 9 10 10 11 21 22 21 22 22 13 14 14 4 6 6 5 6 6 23 24 25 24 25 25 4 5 5 16 27 27 17 28 28 19 29 30 29 30 30 18 31 31 18 32 32 17 33 33 20 34 34 35 36 36 125.0666 117.5334 117.162 127.4976 116.2939 115.9642 108.4968 106.8364 108.2033 111.8605 109.0565 112.238 111.0854 111.8655 110.8876 107.6983 109.1371 105.9725 119.5699 119.5719 120.8581 123.4809 121.4991 114.9369 122.0327 123.4111 114.4937 112.8933 113.8918 108.9838 107.9692 106.5195 106.1186 124.1223 120.7304 115.0812 119.5688 122.0371 118.3922 119.5731 123.5976 116.8286 111.607 109.5695 108.9624 108.7408 111.0011 106.8381 120.002 120.0165 119.9814 119.9994 120.047 119.9536 119.9986 120.0005 120.0009 123.982 117.5302 118.4832 120.4181 121.5506 118.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 26 26 10 10 26 26 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 21 21 21 22 22 22 6 6 14 14 6 6 13 13 8 8 27 27 8 8 28 28 4 4 29 29 30 30 13 13 31 31 14 14 32 32 15 15 34 34 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 9 9 9 9 12 12 12 12 15 15 15 15 15 15 10 10 10 10 12 12 12 12 7 7 7 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 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 1 6 1 6 3 5 3 5 19 29 30 19 29 30 2 6 2 6 3 4 3 4 11 21 22 11 21 22 11 21 22 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 31 18 31 18 32 18 32 20 34 20 34 20 34 17 33 17 33 16 33 16 33 35 36 35 36 165.125 -18.1519 -9.0944 167.6287 -179.5069 -2.4545 -5.2681 171.7843 90.7261 -29.7748 -146.3395 -83.9574 155.5416 38.9769 -166.8298 15.9545 7.2225 -169.9932 -179.1214 3.7172 6.8094 -170.3519 -178.6545 60.9604 -57.1067 -57.8943 -178.2793 63.6535 63.1531 -57.2319 -175.299 -57.6479 122.3689 -175.2477 4.7691 60.0017 -119.9815 -29.1032 154.1023 89.4873 -87.3073 -147.5494 35.656 30.7268 -152.1009 -87.1079 90.0644 148.3629 -34.4648 -58.3249 65.2705 -176.4681 64.4967 -171.9079 -53.6464 179.1091 -57.2955 60.9659 -179.9895 -0.5022 -0.0066 179.4808 179.9895 -0.3217 0.0066 179.6953 -0.0001 179.8837 -179.5061 0.3777 0.0001 179.931 -179.7093 0.2215 119.2066 -61.5783 -119.8086 59.4066 -2.5573 176.6578 0.0067 179.9814 -179.8771 0.0976 -0.0067 -179.9814 -179.9376 0.0876 179.6334 -0.4596 0.4253 -179.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10622 LenP2D= 34746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00303 0.00352 0.00517 0.00629 0.00761 0.00907 0.01383 0.01562 0.01675 0.01757 0.01906 0.01970 0.02153 0.02156 0.02169 0.02181 0.02190 0.02231 0.02565 0.02735 0.02897 0.02930 0.03205 0.03470 0.04087 0.04456 0.04909 0.05241 0.05550 0.05810 0.06340 0.06735 0.08011 0.08797 0.09813 0.11906 0.12853 0.13503 0.15089 0.15310 0.15853 0.15944 0.15993 0.16000 0.16003 0.16016 0.16046 0.16086 0.16135 0.16313 0.17471 0.20338 0.21589 0.21849 0.22009 0.22195 0.22720 0.22904 0.23967 0.24238 0.24935 0.25384 0.25600 0.27215 0.28445 0.29090 0.30930 0.32453 0.32973 0.33573 0.34017 0.34102 0.34131 0.34173 0.34481 0.34532 0.34943 0.35138 0.35247 0.35278 0.35305 0.35442 0.35467 0.35754 0.36386 0.37578 0.39218 0.41337 0.42391 0.43399 0.44648 0.45042 0.45713 0.46007 0.47104 0.48294 0.49746 0.57635 0.73321 0.87460 0.89664 RFO step: Lambda=-7.07296004D-08. 1 2 3 0.00144453 0.00000106 0.00000000 0.00000063 0.00000003 0.00000003 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 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 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 2.38232 2.37770 2.37414 2.67022 2.66994 2.83365 2.65015 2.66275 1.93786 2.95479 2.96379 2.92256 2.90448 2.91439 2.08669 2.08574 2.67976 2.68297 2.08720 2.08749 2.08751 2.67070 2.06821 2.66724 2.06969 2.86670 2.08514 2.08073 2.66833 2.07042 2.67092 2.07050 2.07012 2.56074 2.07575 2.07078 2.07253 2.16930 2.06416 2.04529 2.23032 2.04399 2.00811 1.90087 1.92036 1.91450 1.86823 1.89641 1.96196 1.99720 1.86585 1.87139 1.92086 1.92002 1.88438 2.12310 2.08316 2.07493 2.09359 2.12884 2.05793 2.09696 2.16099 2.02381 1.94703 1.94585 1.91598 1.90378 1.87390 1.87448 2.15393 2.11873 2.00983 2.10141 2.10526 2.07630 2.10291 2.09452 2.08575 1.95511 1.85443 1.86645 1.92883 1.93693 1.91939 2.10301 2.08383 2.09634 2.10173 2.08488 2.09657 2.08228 2.10011 2.10079 2.15678 2.01908 2.10718 2.11997 2.12113 2.04207 2.95251 -0.26828 -0.08487 2.97752 -3.14117 -0.03916 -0.10275 2.99926 1.47195 -0.63592 -2.68552 -1.57288 2.60243 0.55283 -3.01740 0.17948 0.07979 -3.00651 -3.09350 0.08680 0.09172 -3.01117 -3.13284 1.01885 -0.99838 -1.09009 3.06160 1.04437 1.07688 -1.05461 -3.07185 -1.75713 1.31598 2.45041 -0.75967 0.32763 -2.88245 -0.58314 2.63935 1.47985 -1.58085 -2.72237 0.50013 0.60598 -2.59316 -1.47024 1.61380 2.74851 -0.45064 -1.07067 1.06254 3.13751 1.03052 -3.11945 -1.04448 3.10476 -1.04522 1.02976 3.08776 -0.03188 0.01434 -3.10531 -3.08794 0.04951 -0.01293 3.12452 -0.00559 3.14116 3.11442 -0.02202 0.00274 -3.14134 -3.13474 0.00437 2.00282 -1.15709 -2.21618 0.90711 -0.08199 3.04130 -0.00477 3.14096 3.13163 -0.00583 0.00619 -3.13954 -3.13290 0.00455 3.12072 -0.02791 -0.00168 3.13288 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00002 -0.00002 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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-0.00019 -0.00004 -0.00002 2.38215 2.37765 2.37415 2.67040 2.66990 2.83347 2.65007 2.66269 1.93781 2.95471 2.96346 2.92263 2.90434 2.91434 2.08677 2.08567 2.67956 2.68309 2.08716 2.08742 2.08747 2.67066 2.06829 2.66708 2.06974 2.86666 2.08513 2.08075 2.66824 2.07040 2.67087 2.07047 2.07011 2.56066 2.07573 2.07077 2.07249 2.16924 2.06419 2.04535 2.23027 2.04399 2.00816 1.90082 1.92048 1.91464 1.86807 1.89645 1.96185 1.99715 1.86609 1.87118 1.92110 1.91988 1.88432 2.12315 2.08303 2.07503 2.09339 2.12908 2.05789 2.09700 2.16090 2.02384 1.94687 1.94584 1.91596 1.90379 1.87397 1.87463 2.15393 2.11869 2.00987 2.10134 2.10547 2.07618 2.10283 2.09453 2.08582 1.95517 1.85445 1.86650 1.92886 1.93680 1.91937 2.10303 2.08378 2.09636 2.10174 2.08489 2.09656 2.08231 2.10011 2.10076 2.15664 2.01915 2.10725 2.11995 2.12111 2.04211 2.95271 -0.26804 -0.08505 2.97738 -3.14135 -0.03947 -0.10255 2.99932 1.47233 -0.63563 -2.68524 -1.57285 2.60238 0.55277 -3.01702 0.18014 0.08003 -3.00600 -3.09379 0.08665 0.09157 -3.01118 -3.13324 1.01802 -0.99915 -1.09064 3.06062 1.04345 1.07637 -1.05555 -3.07272 -1.75914 1.31429 2.44837 -0.76139 0.32578 -2.88397 -0.58269 2.63978 1.48022 -1.58050 -2.72211 0.50036 0.60542 -2.59400 -1.47084 1.61292 2.74814 -0.45128 -1.07031 1.06278 3.13791 1.03132 -3.11877 -1.04364 3.10554 -1.04455 1.03058 3.08795 -0.03218 0.01422 -3.10592 -3.08796 0.04941 -0.01264 3.12473 -0.00568 3.14140 3.11481 -0.02130 0.00248 -3.14105 -3.13490 0.00475 2.00346 -1.15660 -2.21544 0.90768 -0.08135 3.04177 -0.00463 3.14109 3.13143 -0.00603 0.00622 -3.13950 -3.13341 0.00405 3.12051 -0.02810 -0.00171 3.13286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.005598 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514318e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 9 10 12 9 12 15 10 12 26 7 8 9 10 11 21 22 13 14 23 24 25 16 27 17 28 19 29 30 18 31 18 32 33 20 34 35 36 1.2607 1.2582 1.2563 1.413 1.4129 1.4995 1.4024 1.4091 1.0255 1.5636 1.5684 1.5466 1.537 1.5422 1.1042 1.1037 1.4181 1.4198 1.1045 1.1047 1.1047 1.4133 1.0944 1.4114 1.0952 1.517 1.1034 1.1011 1.412 1.0956 1.4134 1.0957 1.0955 1.3551 1.0984 1.0958 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 10 10 12 7 7 7 8 8 9 6 6 6 11 11 21 6 6 13 1 1 4 2 2 5 7 7 7 23 23 24 3 3 4 8 8 16 8 8 17 4 4 4 19 19 29 13 13 18 14 14 18 16 16 17 15 15 20 19 19 35 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 15 15 12 26 26 8 9 10 9 10 10 11 21 22 21 22 22 13 14 14 4 6 6 5 6 6 23 24 25 24 25 25 4 5 5 16 27 27 17 28 28 19 29 30 29 30 30 18 31 31 18 32 32 17 33 33 20 34 34 35 36 36 124.2915 118.2677 117.1862 127.7882 117.112 115.056 108.9118 110.0286 109.6925 107.0418 108.6562 112.4118 114.4312 106.9056 107.223 110.0574 110.0092 107.9672 121.6449 119.3564 118.8848 119.9538 121.9733 117.9107 120.1472 123.8154 115.9555 111.5569 111.4891 109.7777 109.0784 107.3668 107.3998 123.4111 121.3945 115.1547 120.4021 120.6228 118.9635 120.488 120.0071 119.5045 112.0195 106.2509 106.9398 110.5139 110.978 109.9732 120.4933 119.3944 120.1116 120.4203 119.4549 120.1246 119.306 120.3275 120.3661 123.5746 115.6846 120.7324 121.4651 121.5318 117.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 15 9 9 15 15 9 9 9 12 12 12 12 12 26 26 10 10 26 26 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 21 21 21 22 22 22 6 6 14 14 6 6 13 13 8 8 27 27 8 8 28 28 4 4 29 29 30 30 13 13 31 31 14 14 32 32 15 15 34 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 9 9 9 9 12 12 12 12 15 15 15 15 15 15 10 10 10 10 12 12 12 12 7 7 7 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 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 1 6 1 6 3 5 3 5 19 29 30 19 29 30 2 6 2 6 3 4 3 4 11 21 22 11 21 22 11 21 22 13 14 13 14 13 14 1 4 1 4 1 4 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 31 18 31 18 32 18 32 20 34 20 34 20 34 17 33 17 33 16 33 16 33 35 36 35 169.1665 -15.3714 -4.8629 170.5991 -179.9758 -2.2438 -5.8872 171.8449 84.3364 -36.4357 -153.8691 -90.1196 149.1083 31.6749 -172.8845 10.2835 4.5717 -172.2603 -177.2444 4.9735 5.2551 -172.5271 -179.4986 58.376 -57.203 -62.4578 175.4169 59.8378 61.7005 -60.4249 -176.004 -100.6761 75.4001 140.3981 -43.5257 18.7716 -165.1522 -33.4117 151.2235 84.7889 -90.5759 -155.9801 28.6551 34.7201 -148.5773 -84.2384 92.4642 157.4778 -25.8195 -61.3449 60.8791 179.7663 59.0445 -178.7315 -59.8442 177.8894 -59.8866 59.0006 176.9158 -1.8267 0.8216 -177.9209 -176.9261 2.8366 -0.741 179.0218 -0.3203 179.9752 178.4428 -1.2616 0.1568 -179.9856 -179.6071 0.2504 114.7529 -66.2963 -126.9776 51.9733 -4.6974 174.2535 -0.2734 179.9636 179.429 -0.334 0.3546 -179.8825 -179.502 0.2609 178.8039 -1.5991 -0.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:20,11,19,7,18,16,17,13,14,15,8,10,9,12,6,5,4,2,1,3/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1O1NNCCC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s13;s14;s16s17;s15;s19;s7;s7;s11;s11;s11;s5;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627604 0.000000 4.649109 4.564422 0.000000 2.325536 4.044373 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6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 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-34.8005 -44.0012 30.6010 -8.1606 -8.0235 -0.1966 -12.4295 9.5441 -19.7118 8.5733 -3815.4301 -1611.5089 -1029.6986 78.5021 -83.7766 59.7660 -11.4800 12.5017 48.2972 -924.4078 -966.3760 -461.2784 -7.1986 36.3921 29.6501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:20,11,19,7,18,16,17,13,14,15,8,10,9,12,6,5,4,2,1,3/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1O1NNCCC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s13;s14;s16s17;s15;s19;s7;s7;s11;s11;s11;s5;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.779826 0.000000 4.662650 4.630008 0.000000 2.316198 4.122499 2.351471 0.000000 4.056388 2.306993 2.325555 2.382042 0.000000 2.458849 2.469397 4.208260 2.536597 2.493154 0.000000 2.870438 2.893171 5.593698 3.802580 3.754368 1.563607 0.000000 3.201533 3.238928 4.817129 3.310816 3.315845 1.568370 2.548392 0.000000 1.260669 3.726836 3.650433 1.413020 2.810397 1.546555 2.548159 2.504663 0.000000 3.712015 1.258224 3.646323 2.875859 1.402397 1.536985 2.535121 2.522763 2.562557 0.000000 3.298199 3.309953 5.822924 4.171997 4.104483 2.611144 1.542227 3.960112 3.107286 3.087748 0.000000 3.621771 3.636622 1.256338 1.412871 1.409065 2.959087 4.341190 3.698186 2.498480 2.524644 4.653626 0.000000 4.588242 3.165723 5.214830 4.276155 3.577669 2.608528 3.500666 1.418068 3.747418 2.848087 4.880825 4.244614 0.000000 3.091579 4.621491 5.591819 3.797965 4.500834 2.580461 3.236662 1.419766 2.906871 3.838153 4.656075 4.543344 2.443711 0.000000 2.763964 5.610514 2.806925 1.499501 3.747968 3.908874 5.024375 4.530356 2.500410 4.370869 5.260615 2.486085 5.560098 4.656217 0.000000 5.568457 4.507465 6.241134 5.371431 4.865318 3.906084 4.683093 2.456965 4.881759 4.253942 6.149078 5.392759 1.413272 2.819251 6.495080 0.000000 4.419634 5.623034 6.558957 4.999897 5.577573 3.886649 4.488191 2.457908 4.271558 4.969345 5.971049 5.630386 2.821029 1.411442 5.742285 2.438276 0.000000 5.508393 5.585225 6.850737 5.682311 5.735794 4.414425 5.096193 2.847434 5.100825 5.144410 6.621569 5.999765 2.452833 2.451541 6.580147 1.412020 1.413390 0.000000 3.279457 6.209021 3.498628 2.501093 4.458196 4.697648 5.515036 5.645490 3.267228 5.062546 5.325257 3.305940 6.743254 5.829746 1.516992 7.798972 7.025681 7.929305 0.000000 4.626686 7.049676 3.722388 3.538680 5.138841 5.846724 6.705089 6.818264 4.507385 5.964930 6.385596 3.943369 7.807579 7.086685 2.532027 8.871973 8.245928 9.074205 1.355085 0.000000 3.916283 2.639245 6.189725 4.637933 4.112077 2.160637 1.104230 2.720363 3.480979 2.733816 2.183094 4.956328 3.258446 3.556750 5.959296 4.367111 4.592027 4.939169 6.529581 7.683439 0.000000 2.612641 3.940375 6.196039 4.142631 4.589613 2.164503 1.103728 2.715187 2.745941 3.471211 2.182101 4.950716 3.848384 2.884202 5.156429 4.812630 4.083187 4.918065 5.675260 6.956702 1.785904 0.000000 4.019448 2.750899 5.560864 4.324552 3.717696 2.900360 2.202299 4.326143 3.536154 2.784583 1.104500 4.474360 5.020789 5.270731 5.513801 6.370725 6.567543 7.047540 5.529151 6.433917 2.539446 3.109505 0.000000 2.745017 4.018310 5.554200 3.770988 4.231938 2.895802 2.201562 4.317528 2.798369 3.507451 1.104651 4.454713 5.420245 4.834988 4.614223 6.682260 6.216543 7.029289 4.466628 5.525576 3.110081 2.542828 1.799382 0.000000 4.074471 4.096416 6.925718 5.232329 5.171519 3.554486 2.179831 4.727801 4.092357 4.077342 1.104660 5.757968 5.602138 5.296335 6.251737 6.781643 6.530068 7.193650 6.234611 7.293464 2.517719 2.511299 1.780046 1.780544 0.000000 5.070830 2.509035 2.503604 3.290460 1.025470 3.421526 4.572599 4.140679 3.831457 2.080648 4.815591 2.064204 4.122187 5.392754 4.533657 5.344095 6.373289 6.359471 5.154039 5.634803 4.780702 5.485998 4.237960 5.014343 5.838719 0.000000 5.113966 2.449019 5.070552 4.501373 3.193614 2.826150 3.679626 2.188574 4.112748 2.468837 4.861109 4.158395 1.094447 3.443169 5.898141 2.166376 3.915033 3.435264 6.978789 7.940998 3.290819 4.291911 4.760618 5.500325 5.600794 3.512182 0.000000 2.359668 5.113106 5.721991 3.635644 4.832039 2.768776 3.217253 2.184163 2.614809 4.219862 4.445648 4.667914 3.439744 1.095231 4.257186 3.914405 2.171253 3.439150 5.290889 6.604999 3.803773 2.617485 5.213784 4.413142 5.041365 5.807253 4.356114 0.000000 2.441349 6.091873 3.767816 2.095724 4.455747 4.047304 5.055226 4.427978 2.586041 4.841928 5.458705 3.317797 5.571586 4.214499 1.103410 6.356377 5.211099 6.207959 2.166088 3.284052 6.013771 4.952353 5.908192 4.803346 6.364618 5.331922 6.099001 3.653272 0.000000 3.779227 6.044244 2.396881 2.103091 3.944371 4.583656 5.863512 5.022207 3.348079 4.823476 6.175175 2.552671 5.854858 5.191511 1.101072 6.691234 6.121057 6.814520 2.170162 2.663954 6.714850 6.062137 6.319271 5.602013 7.207411 4.566214 6.144181 4.945286 1.805511 0.000000 6.603185 4.910229 6.796907 6.222616 5.406304 4.778721 5.531442 3.444400 5.836232 4.860350 6.947365 6.050908 2.172027 3.914827 7.378086 1.095622 3.434310 2.178633 8.689900 9.697536 5.076619 5.758235 7.052173 7.557392 7.558610 5.707627 2.481103 5.009981 7.314346 7.482862 0.000000 4.812161 6.652222 7.310319 5.643773 6.517728 4.750662 5.236222 3.445776 4.910144 5.948324 6.665502 6.424754 3.916648 2.171073 6.165717 3.434224 1.095664 2.180042 7.421812 8.656827 5.419436 4.647705 7.367391 6.812977 7.153726 7.352828 5.010623 2.489617 5.467034 6.555039 4.344775 0.000000 6.510892 6.593854 7.768794 6.693255 6.755189 5.509781 6.147686 3.942893 6.158729 6.205902 7.681870 6.991817 3.445996 3.444977 7.507417 2.180812 2.182459 1.095462 8.893996 10.021450 5.938559 5.915179 8.118135 8.097965 8.209531 7.328623 4.337586 4.343430 7.080006 7.674233 2.514829 2.517072 0.000000 2.880012 6.227341 4.324088 2.887104 4.813109 4.598289 5.115621 5.669629 3.179581 5.143145 4.758126 3.878747 6.885605 5.788748 2.225368 7.980777 7.057875 8.062994 1.098440 2.136385 6.184466 5.179138 5.089080 3.781642 5.551347 5.585593 7.154899 5.118697 2.539824 3.124282 8.925821 7.411992 9.053470 0.000000 5.278663 7.696943 4.650641 4.452941 5.927944 6.587047 7.272864 7.678427 5.273850 6.687003 6.744434 4.848224 8.706571 7.955571 3.533278 9.822132 9.164151 10.034460 2.141785 1.095810 8.269177 7.521316 6.768956 5.812135 7.561934 6.379460 8.804039 7.408744 4.197904 3.756579 10.658958 9.557609 11.001887 2.488429 0.000000 5.282330 7.312055 3.372915 3.801719 5.206380 6.256549 7.296137 7.092564 4.990860 6.226013 7.104482 3.927708 7.944871 7.404126 2.787241 8.943907 8.468360 9.186296 2.143254 1.096738 8.213548 7.604927 7.072617 6.336450 8.076182 5.575683 8.040352 7.037907 3.614609 2.461012 9.697772 8.904149 10.089057 3.119379 1.869474 0.000000 0.5084913 0.2520131 0.2397259 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10571 LenP2D= 34420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.693306606081 -914.274295540043 0.419011066038 -915.048763215079 -0.774467675036 -915.199646355150 -0.150883140071 -915.206363169815 -0.006716814665 -915.208310689843 -0.001947520028 -915.208457863430 -0.000147173587 -915.208487666187 -0.000029802757 -915.208491287278 -0.000003621092 -915.208793090726 -0.000301803448 -915.208792592447 0.000000498279 -915.208793591572 -0.000000999125 -915.208793736249 -0.000000144677 -915.208793810901 -0.000000074652 -915.208793814217 -0.000000003316 -915.208793814308 -0.000000000091 -915.208793814389 -0.000000000081 -915.208793814352 0.000000000037 -915.208793814 18 9.119535204190e+02 -5.327054487558e+03 1.903496824651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04520562e-01 -5.42059954e-01 -9.98187415e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011051298 -0.010112329 -0.029169975 -0.017582488 0.028659753 0.018058344 0.020837832 -0.018499344 0.016579984 -0.003733088 -0.002498576 -0.005795050 -0.002032296 0.005337770 0.007181712 -0.007626123 0.013074276 -0.012409359 -0.000527856 0.003361039 -0.003226974 0.031054087 0.010809231 0.000318371 -0.019678042 0.004763505 0.032278354 0.003859488 -0.022559896 -0.018706493 0.006499987 0.016909126 -0.007789177 -0.012896507 0.008518573 -0.010811282 -0.012726570 0.008867600 0.005993278 0.000086131 -0.017232653 -0.003238275 0.011715134 -0.013304447 -0.005129924 -0.008471811 0.003413158 0.002736133 -0.001587950 -0.009717427 -0.002597680 -0.010177265 -0.009694443 0.000779490 -0.001026530 0.003336391 -0.003354086 0.009606756 -0.002278201 0.003809473 -0.003657078 -0.002655879 0.007060163 0.000481312 -0.006670643 -0.001463937 0.000419264 0.002790695 0.006994608 0.003638913 -0.004494685 -0.003425497 -0.000698017 0.006050350 -0.003148804 0.002680770 0.000126525 0.007874733 0.002873899 0.006635989 0.001672092 0.008119691 0.001923500 -0.002184172 -0.007112884 0.001293600 -0.004741115 0.001420584 -0.000830952 0.005050742 -0.005493298 0.002425837 0.002084524 0.000806905 -0.006147055 -0.001791146 -0.005122825 -0.004242069 0.000530771 -0.004362869 0.005606182 -0.005826959 0.007658702 0.002343288 -0.000367055 0.001702748 -0.005307787 0.006174187 0.032278354 0.009926988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.225573759554 -915.225693298357 -0.000119538802 -915.225692867097 0.000000431260 -915.225976711506 -0.000283844409 -915.225974607591 0.000002103915 -915.225978067190 -0.000003459599 -915.225978390556 -0.000000323366 -915.225978433344 -0.000000042789 -915.225978434730 -0.000000001386 -915.225978435373 -0.000000000643 -915.225978435407 -0.000000000034 -915.225978435409 -0.000000000003 -915.225978435 12 9.108103876426e+02 -5.277010493789e+03 1.879239384177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85913 0.97174 0.87919 1.21279 1.10607 1.05786 0.40290 0.37998 0.22699 1.13253 0.85912 0.97460 0.87004 1.09354 1.02616 1.25337 0.34854 0.25632 0.39960 1.13254 0.85915 0.97670 0.85549 1.08150 1.13550 1.15877 0.32994 0.37710 0.32295 1.15925 0.83090 0.82804 0.72385 1.04498 1.06554 0.96535 0.23815 0.29136 0.03174 1.15918 0.83102 0.83139 0.72704 1.05847 1.05056 1.01706 0.23616 0.23622 0.22647 1.17431 0.81371 0.71839 0.66454 0.85693 0.87633 0.87666 0.00906 0.00379 0.01152 1.17430 0.81417 0.72522 0.65489 0.90600 0.86521 0.88359 0.14155 0.08090 0.13653 1.17442 0.81383 0.75075 0.42333 0.83216 0.84427 0.89116 -0.03475 -0.00638 -0.09469 1.17455 0.81388 0.78637 0.32477 0.83614 0.78846 0.84745 0.10174 0.13878 0.01657 1.17455 0.81387 0.78976 0.30087 0.77684 0.81627 0.88079 0.11825 0.08062 0.16462 1.17422 0.81435 0.72235 0.70436 0.89202 0.89536 0.92701 0.18121 0.18037 0.22727 1.17445 0.81441 0.79499 0.13237 0.82417 0.81958 0.86078 0.09567 0.13724 0.14414 1.17437 0.81399 0.75095 0.57411 0.86532 0.87078 0.88197 0.06992 0.18244 0.19301 1.17437 0.81400 0.75129 0.56138 0.88798 0.84375 0.88843 0.13447 0.11324 0.21776 1.17431 0.81419 0.73722 0.68754 0.82932 0.84626 0.97059 0.08242 0.12551 0.16277 1.17441 0.81410 0.75492 0.53439 0.87519 0.84473 0.88447 0.13812 0.07988 0.13594 1.17441 0.81411 0.75466 0.53732 0.86416 0.85734 0.88332 0.04887 0.18317 0.12107 1.17442 0.81415 0.75593 0.54104 0.88031 0.85501 0.86680 0.15641 0.15118 0.04488 1.17448 0.81418 0.76219 0.43938 0.89036 0.80492 0.87954 -0.03670 0.18129 0.11439 1.17448 0.81426 0.75869 0.59392 0.92555 0.79897 0.87556 0.14134 0.26437 0.20384 0.51020 0.25226 0.51164 0.25272 0.51050 0.25403 0.51050 0.25809 0.50984 0.26624 0.48047 0.15461 0.51501 0.22608 0.51251 0.20770 0.50738 0.24334 0.50747 0.24972 0.51544 0.25380 0.51559 0.25359 0.51540 0.25117 0.51298 0.23745 0.51240 0.26846 0.51120 0.26031 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229155 -0.213836 -0.229637 -0.179159 -0.373563 -0.005256 -0.382368 0.405896 0.171296 0.083573 -0.718530 0.202216 -0.376856 -0.386662 -0.430128 -0.236166 -0.238424 -0.240124 -0.024033 -0.550978 0.237541 0.235640 0.235469 0.231408 0.223915 0.364919 0.258912 0.279788 0.249282 0.242812 0.230756 0.230825 0.233427 0.249571 0.219139 0.228490 0.00000 -2.37115502e-01 -4.55725938e-01 -1.85850649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6027 -1.1583 -0.4724 1.3886 -109.8224 -118.7835 -121.4067 7.9712 -3.1026 0.4302 6.8484 -2.1126 -4.7358 7.9712 -3.1026 0.4302 -11.3525 -35.4890 13.2858 -3.4850 -28.0261 -0.1437 -29.2950 8.3587 -20.6101 1.7571 -3952.4714 -1617.1803 -1244.6226 97.0882 -154.3234 15.5390 -34.3848 -75.5938 42.7176 -940.8231 -951.3703 -454.5824 -16.5559 43.5281 30.0036 0 -915.2259784 6.4E-9 2.238E-5 5.0916536,-1.5706825,-3.5209711,5.92637,-2.3066773,0.3198732 C01 [X(C15H16N2O3)] -0.2371155 -0.4557259 -0.1858506 @ 0.000018287 -0.000028680 0.000014663 -0.000003272 0.000023508 -0.000002701 0.000016935 -0.000003055 0.000019419 0.000054192 -0.000027733 0.000010209 -0.000021436 0.000007950 0.000000523 -0.000018685 0.000028035 0.000041495 -0.000004361 0.000014942 0.000001043 -0.000010775 0.000010198 0.000042167 -0.000050219 0.000058669 -0.000021724 0.000044545 -0.000077427 -0.000020224 0.000023145 -0.000010783 -0.000027524 -0.000033071 0.000012251 -0.000037034 0.000054092 0.000026036 -0.000048561 -0.000018014 -0.000049907 -0.000036485 -0.000022570 0.000029578 -0.000011460 0.000002328 -0.000039226 -0.000007480 -0.000011598 0.000039407 -0.000004874 0.000024245 -0.000000458 0.000019495 0.000019293 0.000014256 -0.000012262 -0.000018484 -0.000014209 0.000011739 -0.000033264 -0.000004328 -0.000002120 0.000017654 -0.000001846 0.000023334 -0.000009500 -0.000017313 0.000006890 -0.000007250 -0.000001594 0.000008031 -0.000019916 -0.000003509 0.000007675 -0.000008900 -0.000003757 -0.000006922 -0.000010320 0.000005392 0.000035248 0.000006479 -0.000001489 -0.000013182 0.000002672 -0.000004748 0.000008763 0.000015597 0.000000003 0.000003147 -0.000002767 0.000007280 -0.000005414 0.000009984 -0.000008512 0.000014372 -0.000000506 0.000000243 -0.000002221 -0.000001682 0.000007864 0.000005241 -0.000001181 0.000005017 -0.000008759 -0.000001678 0.000007942 -0.000004508 256.1720999999999 AuxInfo=1/0/N:20,11,19,7,18,16,17,13,14,15,8,10,9,12,6,5,4,2,1,3/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1O1NNCCC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s13;s14;s16s17;s15;s19;s7;s7;s11;s11;s11;s5;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000026520 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,11,19,7,18,16,17,13,14,15,8,10,9,12,6,5,4,2,1,3/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1O1NNCCC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s13;s14;s16s17;s15;s19;s7;s7;s11;s11;s11;s5;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8705.inp" -scrdir="/scratch/" chk=000026520-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026520 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000179 0.000060 0.084725 0.028731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.7347109324 232 544 232 72 72 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 36 36 36 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 0 256.1720999999999 AuxInfo=1/0/N:20,11,19,7,18,16,17,13,14,15,8,10,9,12,6,5,4,2,1,3/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1O1NNCCC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s13;s14;s16s17;s15;s19;s7;s7;s11;s11;s11;s5;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.779827 0.000000 4.662651 4.630008 0.000000 2.316199 4.122499 2.351471 0.000000 4.056388 2.306994 2.325555 2.382042 0.000000 2.458849 2.469397 4.208259 2.536596 2.493153 0.000000 2.870439 2.893171 5.593697 3.802580 3.754367 1.563607 0.000000 3.201534 3.238929 4.817129 3.310817 3.315845 1.568371 2.548393 0.000000 1.260670 3.726835 3.650433 1.413021 2.810397 1.546554 2.548158 2.504662 0.000000 3.712015 1.258224 3.646324 2.875859 1.402397 1.536985 2.535120 2.522763 2.562556 0.000000 3.298200 3.309952 5.822925 4.171998 4.104483 2.611144 1.542227 3.960113 3.107286 3.087747 0.000000 3.621771 3.636622 1.256339 1.412870 1.409064 2.959086 4.341190 3.698186 2.498480 2.524644 4.653626 0.000000 4.588242 3.165724 5.214830 4.276155 3.577669 2.608529 3.500667 1.418068 3.747418 2.848088 4.880826 4.244613 0.000000 3.091580 4.621491 5.591819 3.797966 4.500833 2.580461 3.236662 1.419765 2.906871 3.838153 4.656075 4.543343 2.443710 0.000000 2.763965 5.610514 2.806925 1.499502 3.747968 3.908874 5.024375 4.530356 2.500410 4.370869 5.260616 2.486085 5.560098 4.656217 0.000000 5.568457 4.507465 6.241134 5.371431 4.865318 3.906084 4.683094 2.456965 4.881758 4.253942 6.149079 5.392759 1.413272 2.819251 6.495080 0.000000 4.419635 5.623035 6.558958 4.999898 5.577573 3.886649 4.488192 2.457908 4.271559 4.969345 5.971050 5.630386 2.821029 1.411443 5.742285 2.438275 0.000000 5.508394 5.585226 6.850738 5.682311 5.735794 4.414426 5.096194 2.847434 5.100825 5.144410 6.621569 5.999765 2.452834 2.451541 6.580148 1.412020 1.413389 0.000000 3.279457 6.209022 3.498629 2.501093 4.458196 4.697648 5.515036 5.645490 3.267229 5.062546 5.325257 3.305941 6.743255 5.829746 1.516992 7.798972 7.025681 7.929306 0.000000 4.626686 7.049676 3.722388 3.538680 5.138840 5.846723 6.705089 6.818264 4.507385 5.964930 6.385596 3.943369 7.807579 7.086685 2.532027 8.871973 8.245929 9.074206 1.355085 0.000000 3.916283 2.639244 6.189725 4.637932 4.112076 2.160637 1.104230 2.720363 3.480978 2.733815 2.183093 4.956328 3.258446 3.556750 5.959296 4.367111 4.592027 4.939170 6.529581 7.683438 0.000000 2.612641 3.940375 6.196039 4.142632 4.589613 2.164503 1.103729 2.715187 2.745940 3.471210 2.182102 4.950716 3.848384 2.884202 5.156430 4.812630 4.083187 4.918065 5.675261 6.956702 1.785904 0.000000 4.019448 2.750899 5.560864 4.324552 3.717697 2.900360 2.202298 4.326143 3.536153 2.784582 1.104499 4.474361 5.020789 5.270731 5.513801 6.370725 6.567543 7.047540 5.529151 6.433917 2.539445 3.109505 0.000000 2.745017 4.018309 5.554201 3.770989 4.231938 2.895802 2.201562 4.317528 2.798368 3.507451 1.104651 4.454713 5.420245 4.834988 4.614224 6.682260 6.216543 7.029289 4.466628 5.525576 3.110080 2.542828 1.799381 0.000000 4.074471 4.096416 6.925719 5.232330 5.171519 3.554486 2.179832 4.727802 4.092357 4.077342 1.104660 5.757969 5.602139 5.296335 6.251738 6.781644 6.530069 7.193651 6.234612 7.293464 2.517719 2.511300 1.780046 1.780544 0.000000 5.070831 2.509036 2.503604 3.290460 1.025471 3.421525 4.572599 4.140679 3.831456 2.080649 4.815591 2.064204 4.122188 5.392754 4.533657 5.344095 6.373289 6.359472 5.154039 5.634803 4.780701 5.485999 4.237961 5.014343 5.838719 0.000000 5.113966 2.449019 5.070552 4.501373 3.193614 2.826150 3.679626 2.188575 4.112748 2.468837 4.861109 4.158395 1.094448 3.443168 5.898141 2.166377 3.915033 3.435265 6.978789 7.940997 3.290819 4.291912 4.760617 5.500325 5.600794 3.512181 0.000000 2.359668 5.113106 5.721991 3.635644 4.832039 2.768776 3.217254 2.184164 2.614809 4.219862 4.445648 4.667913 3.439745 1.095232 4.257186 3.914406 2.171254 3.439150 5.290889 6.604999 3.803774 2.617485 5.213784 4.413142 5.041366 5.807253 4.356114 0.000000 2.441349 6.091874 3.767816 2.095725 4.455748 4.047304 5.055226 4.427979 2.586042 4.841929 5.458705 3.317798 5.571587 4.214500 1.103411 6.356377 5.211100 6.207960 2.166088 3.284052 6.013771 4.952353 5.908192 4.803346 6.364618 5.331923 6.099001 3.653272 0.000000 3.779227 6.044244 2.396881 2.103091 3.944371 4.583656 5.863512 5.022207 3.348079 4.823476 6.175175 2.552670 5.854858 5.191511 1.101072 6.691234 6.121057 6.814520 2.170162 2.663954 6.714850 6.062137 6.319270 5.602013 7.207412 4.566213 6.144180 4.945286 1.805512 0.000000 6.603185 4.910229 6.796907 6.222616 5.406304 4.778721 5.531442 3.444400 5.836231 4.860350 6.947365 6.050907 2.172027 3.914826 7.378086 1.095621 3.434310 2.178633 8.689900 9.697536 5.076619 5.758235 7.052173 7.557392 7.558610 5.707627 2.481103 5.009981 7.314346 7.482862 0.000000 4.812161 6.652223 7.310320 5.643774 6.517728 4.750662 5.236223 3.445776 4.910144 5.948325 6.665502 6.424753 3.916648 2.171074 6.165717 3.434224 1.095664 2.180042 7.421812 8.656827 5.419436 4.647705 7.367390 6.812977 7.153726 7.352829 5.010624 2.489617 5.467034 6.555039 4.344775 0.000000 6.510891 6.593854 7.768794 6.693255 6.755189 5.509780 6.147686 3.942892 6.158729 6.205902 7.681869 6.991816 3.445995 3.444976 7.507416 2.180811 2.182458 1.095461 8.893996 10.021450 5.938558 5.915179 8.118134 8.097964 8.209531 7.328623 4.337586 4.343429 7.080006 7.674232 2.514828 2.517072 0.000000 2.880012 6.227341 4.324088 2.887104 4.813109 4.598288 5.115621 5.669629 3.179581 5.143144 4.758127 3.878747 6.885605 5.788749 2.225368 7.980777 7.057876 8.062994 1.098440 2.136385 6.184466 5.179138 5.089080 3.781643 5.551348 5.585593 7.154899 5.118697 2.539823 3.124282 8.925821 7.411992 9.053469 0.000000 5.278663 7.696943 4.650642 4.452941 5.927943 6.587046 7.272864 7.678426 5.273850 6.687003 6.744434 4.848225 8.706571 7.955571 3.533277 9.822132 9.164151 10.034460 2.141785 1.095810 8.269176 7.521316 6.768956 5.812135 7.561934 6.379460 8.804039 7.408743 4.197904 3.756580 10.658958 9.557609 11.001886 2.488428 0.000000 5.282331 7.312055 3.372915 3.801719 5.206379 6.256549 7.296137 7.092564 4.990861 6.226014 7.104483 3.927708 7.944871 7.404127 2.787241 8.943907 8.468360 9.186297 2.143255 1.096738 8.213548 7.604928 7.072617 6.336451 8.076183 5.575683 8.040352 7.037908 3.614610 2.461013 9.697772 8.904149 10.089057 3.119379 1.869474 0.000000 C15H16N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:20,11,19,7,18,16,17,13,14,15,8,10,9,12,6,5,4,2,1,3/E:(6,7)(8,9)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36O1O1O1NNCCC3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s3s4s5;s8;s8;s4;s13;s14;s16s17;s15;s19;s7;s7;s11;s11;s11;s5;s13;s14;s15;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5084913 0.2520131 0.2397258 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= 11628 NPrTT= 59808 LenC2= 10571 LenP2D= 34420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -914.719237661971 -914.164472817098 0.554764844873 -914.903403602381 -0.738930785283 -915.220605758422 -0.317202156041 -915.222974617120 -0.002368858698 -915.225374473582 -0.002399856462 -915.225517075361 -0.000142601779 -915.225607635927 -0.000090560567 -915.225620767420 -0.000013131493 -915.225622332764 -0.000001565344 -915.225896587710 -0.000274254946 -915.225897440937 -0.000000853227 -915.225897107916 0.000000333021 -915.225897584499 -0.000000476583 -915.225897611708 -0.000000027209 -915.225897613528 -0.000000001821 -915.225897613856 -0.000000000328 -915.225897613876 -0.000000000020 -915.225897613841 0.000000000035 -915.225897614 19 9.108108146958e+02 -5.277011001236e+03 1.879239577994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.33D+02 6.75D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.56D+02 1.96D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 5.37D-01 8.31D-02. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 3.17D-04 1.32D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.30D-08 2.31D-05. 9 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 8.53D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.57D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.826 6.751 156.582 0.776 6.286 162.915 357.091 -6.917 290.835 11.916 32.631 356.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3146.400S 2017-04-28T20:59:05.000+02:00 -18.77628 -18.77592 -18.77592 -14.07910 -14.07320 -10.06933 -10.04258 -10.03976 -9.96460 -9.95316 -9.94156 -9.91805 -9.91783 -9.91779 -9.91769 -9.91728 -9.91584 -9.90828 -9.90627 -9.88634 -1.01477 -0.98875 -0.98585 -0.90050 -0.86977 -0.79900 -0.75976 -0.72684 -0.68862 -0.68675 -0.66563 -0.65562 -0.62247 -0.60629 -0.56768 -0.56016 -0.55163 -0.52558 -0.51825 -0.49843 -0.48461 -0.45175 -0.44743 -0.42787 -0.42219 -0.41328 -0.40878 -0.40635 -0.40041 -0.39520 -0.39194 -0.38829 -0.38456 -0.37332 -0.36135 -0.35348 -0.34582 -0.33696 -0.32997 -0.32410 -0.31525 -0.31216 -0.30758 -0.30378 -0.26887 -0.26793 -0.25865 -0.25260 -0.24253 -0.23783 -0.23306 -0.22700 -0.10233 -0.06559 -0.05213 -0.04637 -0.04216 -0.01026 0.05001 0.07118 0.08005 0.08712 0.08885 0.09978 0.10527 0.11146 0.11459 0.12224 0.12261 0.12670 0.13102 0.14256 0.14722 0.15192 0.15562 0.15808 0.16332 0.16957 0.17332 0.17887 0.18241 0.19613 0.19811 0.20739 0.21143 0.22048 0.22323 0.23664 0.24501 0.25024 0.25583 0.25818 0.26696 0.27073 0.27755 0.28546 0.29212 0.29500 0.30059 0.31033 0.31486 0.32139 0.33164 0.33769 0.34037 0.34796 0.35090 0.36022 0.37333 0.37474 0.37951 0.38221 0.39056 0.39518 0.40627 0.40785 0.41648 0.42619 0.43191 0.44294 0.44709 0.46064 0.47080 0.47409 0.48499 0.48760 0.50200 0.51240 0.52051 0.52925 0.53595 0.56356 0.56916 0.57884 0.57954 0.59070 0.60195 0.60667 0.62042 0.63160 0.64436 0.65896 0.69127 0.69509 0.71045 0.72951 0.74831 0.75307 0.76772 0.77296 0.79904 0.81949 0.84566 0.85987 0.86404 0.86934 0.89047 0.90096 0.90603 0.92856 0.93431 0.95022 0.95918 0.97898 0.99487 1.00926 1.02096 1.03925 1.05648 1.08031 1.08366 1.09854 1.12553 1.13393 1.14290 1.16463 1.17397 1.18812 1.19821 1.23047 1.23884 1.30275 1.32254 1.35205 1.39508 1.41474 1.43611 1.49798 1.55017 1.65566 1.73515 1.79120 22.29002 22.34578 22.39563 22.47679 22.49140 22.55176 22.55880 22.57520 22.58512 22.64081 22.67344 22.67712 22.68039 22.70592 22.77100 31.44772 31.50019 41.51621 41.55333 41.57737 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229190 -0.213828 -0.229670 -0.179145 -0.373595 -0.005296 -0.382334 0.405983 0.171234 0.083467 -0.718551 0.202357 -0.376826 -0.386558 -0.430104 -0.236165 -0.238395 -0.240160 -0.023988 -0.550989 0.237524 0.235636 0.235472 0.231394 0.223921 0.364922 0.258892 0.279777 0.249295 0.242777 0.230733 0.230808 0.233433 0.249518 0.219150 0.228505 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 O O O N N C C C C C C C C C C C C C C C -0.229190 -0.213828 -0.229670 -0.179145 -0.008674 -0.005296 0.090826 0.405983 0.171234 0.083467 -0.027764 0.202357 -0.117934 -0.106781 0.061968 -0.005432 -0.007587 -0.006727 0.225530 -0.103334 0.00000 -2.50675690e-01 -4.60957962e-01 -1.52257732e-01 2.15826118e+02 6.75071761e+00 1.56582177e+02 7.76463449e-01 6.28631169e+00 1.62915185e+02 -10.6467 -5.5291 -1.4578 -0.0008 -0.0005 -0.0004 20.5535 28.7802 40.9935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8248 28.7743 40.9705 54.6864 80.8438 94.6095 108.3882 146.2031 163.7541 165.2716 183.7479 207.9981 217.9494 282.2670 286.1605 306.1075 328.1563 344.5700 368.9790 392.3286 402.1107 412.9078 437.6131 474.9037 514.3086 537.2916 592.3879 614.0093 642.6321 655.8453 672.8678 697.1827 703.2308 706.0090 724.9363 761.9490 766.7069 772.0880 851.4556 857.4309 895.5022 913.5194 931.3195 939.2034 958.9513 964.2821 985.7894 989.4848 998.6757 1002.6878 1010.5294 1031.8458 1064.6913 1082.6241 1092.7221 1123.0132 1146.5631 1150.8553 1165.7392 1177.1849 1197.0475 1209.2997 1279.1492 1282.9180 1296.9928 1314.5113 1331.0985 1332.1534 1348.9183 1368.2647 1376.5895 1381.4570 1391.9757 1427.3523 1434.9819 1444.5141 1447.5093 1481.9051 1483.2760 1486.4687 1581.2779 1589.2409 1605.6576 1639.7887 1655.2571 1661.2689 2988.2047 3024.4691 3038.4022 3074.6287 3082.7865 3092.6549 3099.3503 3107.8482 3125.5555 3127.9438 3136.4750 3148.5500 3156.6811 3168.3050 3203.1665 3517.4210 3.9601 4.9200 4.3619 5.7776 3.0095 3.4571 2.3482 5.6604 8.0910 4.3468 4.9399 1.3344 4.9802 2.7782 2.7439 3.6260 3.6096 5.9100 7.2700 2.5955 2.8588 4.7197 4.4882 3.0442 3.8625 5.8959 4.3008 6.3226 3.1900 3.2522 2.9259 6.0380 3.1656 2.6170 3.4897 1.5093 1.7372 1.8087 3.2932 1.2631 1.5457 3.9006 1.7046 2.0012 2.0634 1.3360 1.4447 4.9510 2.0623 1.4241 1.1853 2.4873 2.7343 2.5951 1.6689 4.0978 2.6371 3.5586 2.7459 1.0697 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