Gaussian 09 GINC-KIMIK2075 CBGUSER 000040385 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:19,18,15,16,17,14,11,12,7,13,10,8,9,6,20,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:33OO1NNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s3;s5s8;s4;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s1s2s13;s7;s7;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18103.inp" -scrdir="/scratch/" chk=000040385.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 000040385 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 33 20 6 8 23 7 10 24 6 9 7 21 22 9 11 12 13 14 15 25 16 26 17 20 18 27 16 28 29 19 30 19 31 32 1.3615 0.981 1.2266 1.3672 1.3713 1.0116 1.4474 1.3837 1.0134 1.3143 1.376 1.4748 1.0972 1.0977 1.3921 1.3953 1.4052 1.41 1.4092 1.3988 1.0841 1.4004 1.0854 1.3948 1.4577 1.3948 1.0866 1.3967 1.0873 1.087 1.3949 1.0869 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 6 8 7 7 10 6 3 3 5 4 4 4 6 6 21 3 3 9 5 5 8 4 4 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 17 17 18 1 1 2 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 8 23 23 10 24 24 9 5 7 7 6 21 22 21 22 22 9 11 11 8 12 12 13 14 14 15 25 25 16 26 26 17 20 20 18 27 27 16 28 28 15 29 29 19 30 30 19 31 31 18 32 32 2 13 13 111.8277 107.7778 126.2924 125.9297 123.5912 118.0948 118.3003 105.0407 111.9587 121.2925 126.7488 112.9504 109.5778 110.113 108.1819 108.5296 107.3119 104.391 132.2884 123.3205 110.8318 129.9986 119.1696 121.9109 120.1372 117.9519 116.7406 121.8579 121.4015 118.4951 121.0502 120.4547 121.0147 120.3115 118.6738 121.0376 121.8143 117.1477 121.2588 119.3175 119.4237 121.0154 119.4257 119.559 119.9997 121.8798 118.1148 119.9946 120.0437 119.9617 120.0015 120.0279 119.9704 121.9207 111.8339 126.2454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 8 8 23 23 6 6 23 23 10 10 10 24 24 24 7 7 24 24 9 9 6 6 3 3 3 5 5 5 3 3 11 11 3 3 9 9 5 5 8 8 4 4 14 14 4 4 13 13 8 8 25 25 9 9 26 26 10 10 20 20 10 10 17 17 10 10 27 27 11 11 28 28 13 13 30 30 14 14 31 31 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 6 6 9 9 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 2 13 5 7 5 7 9 11 9 11 6 21 22 6 21 22 13 14 13 14 3 7 8 12 4 21 22 4 21 22 5 12 5 12 15 25 15 25 16 26 16 26 17 20 17 20 18 27 18 27 16 28 16 28 15 29 15 29 19 30 19 30 1 2 1 2 19 31 19 31 12 29 12 29 18 32 18 32 17 32 17 32 -0.0215 179.9944 0.0159 179.9939 179.9454 -0.0766 -0.017 179.989 -179.9468 0.0592 -176.6061 62.7133 -55.0994 4.764 -115.9166 126.2707 -179.9515 -0.0031 -1.3242 178.6242 -0.0073 -179.9838 -0.004 -179.9961 90.0244 -148.5029 -32.3724 -90.0011 31.4716 147.6021 0.0132 -179.9937 -179.9921 0.0011 179.997 -0.0017 0.0039 -179.9948 179.9894 -0.0026 -0.0022 -179.9942 179.9571 -0.0551 0.0076 179.9955 -179.9533 -0.1853 -0.0029 179.7651 -0.0078 179.9952 179.9909 -0.006 -0.0016 -179.9962 179.9903 -0.0042 -0.0086 179.106 -179.9966 -0.8821 149.9964 -29.9868 -30.0154 150.0014 -0.0007 179.9905 -179.7792 0.212 0.0069 -179.9986 -179.9961 -0.0016 0.0047 179.808 -179.1428 0.6604 -0.0001 -179.8035 -179.9913 0.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9092 LenP2D= 29333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.19D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00418 0.00931 0.01456 0.01805 0.01819 0.01879 0.01989 0.02043 0.02050 0.02076 0.02082 0.02097 0.02105 0.02109 0.02113 0.02118 0.02120 0.02133 0.02138 0.02155 0.02157 0.02172 0.02191 0.02271 0.03467 0.04451 0.05513 0.06218 0.06782 0.09976 0.13822 0.14523 0.15875 0.15969 0.15996 0.15999 0.16000 0.16001 0.16005 0.16013 0.16119 0.16220 0.21872 0.21985 0.22050 0.22539 0.22556 0.22636 0.23819 0.24391 0.24595 0.24629 0.24975 0.25025 0.25476 0.26462 0.33752 0.34035 0.34794 0.35130 0.35165 0.35205 0.35218 0.35283 0.35328 0.35368 0.35519 0.36720 0.37700 0.39168 0.39877 0.41565 0.41727 0.43849 0.44250 0.44878 0.45379 0.45643 0.45727 0.45840 0.46051 0.46266 0.46360 0.47578 0.48182 0.49851 0.51205 0.51614 0.51939 0.63236 0.65012 0.89068 RFO step: Lambda=-6.74736872D-08. 1 2 3 0.00181864 0.00000132 0.00000000 0.00000060 0.00000012 0.00000012 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 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 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 2.64690 1.87911 2.41063 2.65205 2.65220 1.92696 2.77191 2.61122 1.95263 2.53586 2.67713 2.84343 2.09386 2.09798 2.71793 2.66400 2.67037 2.73971 2.70606 2.66754 2.06913 2.66480 2.06758 2.69141 2.76637 2.65090 2.06633 2.69527 2.07036 2.06996 2.64945 2.06654 2.68578 2.07141 2.06719 1.88791 1.87486 2.18918 2.21869 2.16778 2.09640 2.01270 1.83285 1.96571 2.13546 2.18112 1.93351 1.96996 1.90860 1.87644 1.90614 1.86713 1.82732 2.31851 2.13735 1.92398 2.26538 2.09377 2.10261 2.12295 2.05762 2.03592 2.13416 2.11311 2.05795 2.09968 2.12555 2.09056 2.09285 2.09976 2.10891 2.09087 2.08322 2.12227 2.08104 2.07987 2.11910 2.08625 2.07783 2.11738 2.05734 2.10846 2.11589 2.07748 2.08977 2.07596 2.10436 2.10285 2.08460 1.99654 2.20204 0.01356 -3.13116 0.00373 3.10194 3.11491 -0.07006 -0.00881 3.13014 -3.11933 0.01962 -2.88869 1.28922 -0.78690 0.37922 -1.72606 2.48101 3.11949 -0.01963 -0.14295 3.00111 0.00323 -3.09365 -0.00895 -3.13920 0.63819 2.79814 -1.46506 -2.55226 -0.39232 1.62767 0.01112 -3.14053 -3.12818 0.00335 3.14027 -0.00220 -0.00435 3.13637 3.12924 -0.01161 -0.00006 -3.14091 -3.13345 0.00082 0.00576 3.14003 3.12827 -0.03441 -0.01091 3.10959 0.00225 -3.13991 -3.13848 0.00255 -0.00197 3.14076 3.13886 -0.00159 0.00326 -3.14005 -3.13098 0.00890 -3.12664 0.01158 0.00759 -3.13738 0.00720 3.13901 -3.11340 0.01842 0.00088 3.14133 -3.14015 0.00031 -0.00722 3.14104 3.13613 0.00121 0.00203 3.13696 -3.12972 0.00521 -0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00007 -0.00001 0.00004 0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00003 0.00002 -0.00005 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00006 0.00007 0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00002 -0.00005 0.00001 0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00035 0.00023 0.00039 0.00029 0.00031 0.00022 -0.00018 -0.00013 -0.00011 -0.00006 0.00056 0.00056 0.00057 0.00039 0.00039 0.00040 -0.00008 -0.00008 0.00007 0.00007 -0.00041 -0.00032 0.00028 0.00019 0.00086 0.00087 0.00091 0.00076 0.00076 0.00081 -0.00006 0.00003 -0.00010 -0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00012 0.00006 0.00001 -0.00004 -0.00007 0.00001 -0.00008 0.00001 0.00009 0.00015 0.00009 0.00015 -0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00007 -0.00012 0.00022 0.00009 0.00030 0.00017 -0.00003 0.00002 -0.00010 -0.00005 0.00003 0.00004 -0.00001 0.00001 0.00005 0.00014 0.00010 0.00018 -0.00004 -0.00013 -0.00009 -0.00017 -0.00003 0.00004 -0.00005 0.00000 0.00005 0.00000 0.00007 0.00006 -0.00003 0.00008 0.00001 0.00011 0.00000 0.00002 0.00007 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00021 0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00014 0.00005 -0.00011 0.00005 0.00015 -0.00009 -0.00009 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00006 0.00008 -0.00008 -0.00008 -0.00004 0.00001 0.00004 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00008 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00006 -0.00033 -0.00013 0.00009 -0.00011 -0.00002 -0.00022 -0.00013 -0.00008 -0.00001 0.00004 0.00133 0.00122 0.00128 0.00169 0.00158 0.00164 -0.00002 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0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00011 -0.00011 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00010 0.00048 0.00019 0.00029 0.00000 -0.00031 -0.00022 -0.00012 -0.00002 0.00190 0.00178 0.00185 0.00209 0.00197 0.00204 -0.00011 0.00012 -0.00030 -0.00008 -0.00042 -0.00012 0.00021 0.00021 0.00070 0.00078 0.00073 0.00038 0.00045 0.00040 0.00007 0.00007 -0.00001 -0.00001 -0.00013 -0.00003 -0.00002 0.00007 0.00003 0.00000 0.00004 0.00001 0.00024 0.00020 0.00003 -0.00002 -0.00022 -0.00017 -0.00001 0.00005 0.00003 0.00007 -0.00006 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 -0.00006 -0.00008 -0.00001 -0.00003 0.00036 0.00045 0.00032 0.00040 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 0.00007 0.00014 0.00009 0.00016 -0.00005 -0.00012 -0.00005 -0.00013 2.64687 1.87913 2.41058 2.65203 2.65221 1.92696 2.77198 2.61131 1.95260 2.53594 2.67709 2.84351 2.09388 2.09795 2.71797 2.66402 2.67040 2.73970 2.70605 2.66754 2.06914 2.66480 2.06758 2.69141 2.76657 2.65091 2.06634 2.69529 2.07037 2.06997 2.64947 2.06653 2.68579 2.07142 2.06719 1.88803 1.87490 2.18911 2.21872 2.16794 2.09624 2.01267 1.83287 1.96566 2.13549 2.18113 1.93348 1.96999 1.90861 1.87654 1.90612 1.86706 1.82730 2.31852 2.13737 1.92399 2.26541 2.09374 2.10260 2.12295 2.05763 2.03592 2.13415 2.11312 2.05796 2.09969 2.12554 2.09055 2.09296 2.09965 2.10891 2.09092 2.08316 2.12226 2.08105 2.07988 2.11912 2.08623 2.07783 2.11739 2.05736 2.10844 2.11589 2.07749 2.08976 2.07594 2.10438 2.10284 2.08457 1.99651 2.20209 0.01358 -3.13106 0.00420 3.10213 3.11520 -0.07006 -0.00912 3.12993 -3.11944 0.01960 -2.88679 1.29100 -0.78505 0.38131 -1.72408 2.48306 3.11939 -0.01951 -0.14325 3.00104 0.00281 -3.09377 -0.00875 -3.13899 0.63890 2.79891 -1.46433 -2.55189 -0.39187 1.62807 0.01119 -3.14047 -3.12819 0.00334 3.14014 -0.00223 -0.00437 3.13644 3.12927 -0.01161 -0.00003 -3.14091 -3.13321 0.00101 0.00579 3.14001 3.12805 -0.03458 -0.01092 3.10964 0.00229 -3.13984 -3.13854 0.00252 -0.00200 3.14071 3.13887 -0.00161 0.00320 -3.14012 -3.13099 0.00887 -3.12628 0.01203 0.00790 -3.13697 0.00721 3.13903 -3.11344 0.01838 0.00087 3.14135 -3.14019 0.00029 -0.00716 3.14118 3.13622 0.00137 0.00199 3.13684 -3.12977 0.00508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000015 0.007222 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.221291e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 33 20 6 8 23 7 10 24 6 9 7 21 22 9 11 12 13 14 15 25 16 26 17 20 18 27 16 28 29 19 30 19 31 32 1.4007 0.9944 1.2756 1.4034 1.4035 1.0197 1.4668 1.3818 1.0333 1.3419 1.4167 1.5047 1.108 1.1102 1.4383 1.4097 1.4131 1.4498 1.432 1.4116 1.0949 1.4102 1.0941 1.4242 1.4639 1.4028 1.0935 1.4263 1.0956 1.0954 1.402 1.0936 1.4213 1.0961 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 20 6 6 8 7 7 10 6 3 3 5 4 4 4 6 6 21 3 3 9 5 5 8 4 4 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 17 17 18 1 1 2 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 8 23 23 10 24 24 9 5 7 7 6 21 22 21 22 22 9 11 11 8 12 12 13 14 14 15 25 25 16 26 26 17 20 20 18 27 27 16 28 28 15 29 29 19 30 30 19 31 31 18 32 32 2 13 13 108.169 107.4216 125.431 127.1216 124.2045 120.1146 115.319 105.0144 112.6266 122.3529 124.9692 110.7821 112.8707 109.3548 107.5123 109.2141 106.9786 104.6975 132.8411 122.4613 110.2362 129.7965 119.9642 120.4705 121.6363 117.8931 116.6496 122.2784 121.072 117.9118 120.303 121.7852 119.7802 119.9113 120.3071 120.8314 119.7979 119.3598 121.5971 119.235 119.1679 121.4156 119.5334 119.051 121.3167 117.8771 120.8061 121.2316 119.0311 119.7349 118.9437 120.5708 120.4844 119.4386 114.3936 126.1675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 8 8 23 23 6 6 23 23 10 10 10 24 24 24 7 7 24 24 9 9 6 6 3 3 3 5 5 5 3 3 11 11 3 3 9 9 5 5 8 8 4 4 14 14 4 4 13 13 8 8 25 25 9 9 26 26 10 10 20 20 10 10 17 17 10 10 27 27 11 11 28 28 13 13 30 30 14 14 31 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 20 20 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 6 6 9 9 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 2 13 5 7 5 7 9 11 9 11 6 21 22 6 21 22 13 14 13 14 3 7 8 12 4 21 22 4 21 22 5 12 5 12 15 25 15 25 16 26 16 26 17 20 17 20 18 27 18 27 16 28 16 28 15 29 15 29 19 30 19 30 1 2 1 2 19 31 19 31 12 29 12 29 18 32 18 32 17 32 17 0.7767 -179.4024 0.2135 177.728 178.4712 -4.0142 -0.5047 179.3441 -178.7243 1.1244 -165.5098 73.8667 -45.0859 21.7277 -98.8958 142.1517 178.7339 -1.1245 -8.1905 171.9511 0.1849 -177.2529 -0.513 -179.8628 36.5659 160.3213 -83.9418 -146.2339 -22.4785 93.2584 0.6373 -179.9393 -179.2312 0.1921 179.9241 -0.126 -0.2494 179.7006 179.2921 -0.6652 -0.0037 -179.961 -179.5333 0.0469 0.3303 179.9104 179.2366 -1.9718 -0.6253 178.1663 0.1292 -179.9034 -179.8214 0.146 -0.113 179.9523 179.8436 -0.091 0.1867 -179.9114 -179.3918 0.5101 -179.1433 0.6636 0.4347 -179.7585 0.4123 179.8522 -178.3845 1.0554 0.0503 179.9852 -179.9172 0.0177 -0.4139 179.9684 179.687 0.0693 0.1165 179.7345 -179.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17939999999987 AuxInfo=1/0/N:19,18,15,16,17,14,11,12,7,13,10,8,9,6,20,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:33OO1NNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s3;s5s8;s4;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s1s2s13;s7;s7;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263684 0.000000 6.910930 4.888052 0.000000 4.126107 2.795965 3.271272 0.000000 6.732486 5.089558 2.222696 3.296845 0.000000 6.269698 4.512842 1.367163 2.436112 1.314308 0.000000 5.560485 4.130355 2.477661 1.447360 2.494389 1.474819 0.000000 7.741401 5.669561 1.371325 4.377735 2.278991 2.212360 3.618993 0.000000 7.613770 5.749824 2.183465 4.349242 1.375982 2.135262 3.581163 1.392133 0.000000 3.591975 2.958442 4.539507 1.383692 4.613576 3.751133 2.495094 5.721511 5.721430 0.000000 8.785960 6.615660 2.530323 5.644952 3.608877 3.589992 4.949223 1.395345 2.453395 6.961632 0.000000 8.590307 6.784543 3.517858 5.636597 2.520600 3.516843 4.927795 2.412349 1.405174 7.002973 2.844159 0.000000 2.335529 2.396575 5.566176 2.442355 5.632199 4.869312 3.788885 6.668804 6.669624 1.409953 7.835076 7.877337 0.000000 4.706885 4.341354 5.155856 2.420434 5.266303 4.349499 2.892022 6.419371 6.438543 1.409217 7.677180 7.754587 2.415891 0.000000 9.625095 7.512738 3.716363 6.664046 4.150622 4.521690 5.971499 2.379053 2.790770 8.026322 1.398756 2.434718 8.865227 8.788848 0.000000 9.539910 7.588257 4.094082 6.662789 3.737489 4.495632 5.965040 2.751861 2.411097 8.046175 2.436175 1.400434 8.885739 8.824395 1.396736 0.000000 2.711225 3.564817 6.843558 3.714420 6.934523 6.145932 4.936444 8.001871 8.018123 2.441353 9.165519 9.238377 1.394838 2.789633 10.230388 10.264670 0.000000 4.904255 5.080622 6.514241 3.700093 6.640782 5.742879 4.286812 7.795245 7.826973 2.440999 9.030956 9.133949 2.789744 1.394849 10.164308 10.211635 2.415993 0.000000 4.080335 4.768907 7.249885 4.202336 7.367263 6.512114 5.136044 8.495668 8.525196 2.818756 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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 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 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 N 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 1.13228 0.85945 0.95064 0.87237 1.21332 1.02302 1.24195 0.42352 0.21750 0.47837 1.13244 0.85926 0.96672 0.85483 1.07596 1.27998 1.05575 0.25105 0.42633 0.36850 1.15909 0.83107 0.83371 0.70859 1.01393 1.13204 1.00912 0.14170 0.41799 0.16446 1.15902 0.83123 0.81260 0.72709 0.94567 0.98655 1.21187 0.10709 0.16581 0.46982 1.15970 0.83032 0.88540 0.73394 0.92887 0.88935 1.13363 -0.03467 0.23610 0.25141 1.17427 0.81394 0.76943 0.30822 0.92500 0.84843 0.82581 -0.07512 0.18548 0.13622 1.17416 0.81420 0.72900 0.65115 0.85150 0.87134 0.98111 0.09999 0.10881 0.21060 1.17423 0.81390 0.76303 0.24715 0.85382 0.84231 0.94860 -0.06954 0.17168 -0.02238 1.17424 0.81388 0.76383 0.34045 0.89611 0.84637 0.90713 -0.05278 0.18425 0.10396 1.17435 0.81389 0.76816 0.29617 0.85148 0.95516 0.78653 -0.04912 -0.08908 0.17303 1.17429 0.81412 0.74507 0.53205 0.89729 0.81196 0.94081 0.06188 0.22794 0.18749 1.17436 0.81403 0.75233 0.55331 0.89815 0.77475 0.95340 0.04030 0.20987 0.18810 1.17416 0.81394 0.74837 0.39924 0.93226 0.88336 0.86572 -0.10733 -0.06373 0.24612 1.17426 0.81412 0.74712 0.50983 0.93440 0.91502 0.81272 0.03619 0.12529 0.28009 1.17438 0.81412 0.75559 0.51115 0.91432 0.78297 0.92631 0.10655 0.22319 0.00656 1.17436 0.81413 0.75381 0.50942 0.91932 0.79177 0.91805 0.13329 0.24069 -0.02117 1.17437 0.81398 0.75689 0.54104 0.92851 0.95473 0.73984 0.06679 0.10660 0.22306 1.17440 0.81405 0.75737 0.52698 0.92859 0.94858 0.73782 0.01077 0.11844 0.23295 1.17432 0.81417 0.75009 0.50791 0.93962 0.91456 0.78993 0.15743 -0.04841 0.25610 1.17452 0.81381 0.80584 0.20286 0.82410 0.91155 0.75666 0.12269 0.13973 0.15058 0.51325 0.22455 0.51770 0.27100 0.49318 0.19040 0.48651 0.15310 0.51935 0.24303 0.51736 0.23068 0.52178 0.22673 0.51949 0.24972 0.51938 0.24802 0.51609 0.22034 0.52066 0.24707 0.52007 0.24570 0.47823 0.14115 0.0202 1.0399 2.7464 2.9367 -104.8646 -105.5153 -114.6540 0.7772 -5.3674 5.6544 3.4800 2.8293 -6.3093 0.7772 -5.3674 5.6544 -16.8944 -26.4294 16.0445 55.5180 -31.5508 18.3615 -35.8907 -3.4828 -9.7811 -6.8289 -8112.7718 -1007.1874 -451.2611 190.3796 61.9925 -154.3103 33.6392 -27.8874 12.3849 -1589.0986 -1537.2621 -302.5176 7.2507 -14.7076 -12.3716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,18,15,16,17,14,11,12,7,13,10,8,9,6,20,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:33OO1NNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s3;s5s8;s4;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s1s2s13;s7;s7;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312044 0.000000 6.097924 3.943550 0.000000 4.274962 2.670738 2.895087 0.000000 7.587678 5.431713 2.284594 3.661293 0.000000 6.376808 4.288822 1.403405 2.445792 1.341921 0.000000 5.740041 3.995540 2.548267 1.466834 2.525733 1.504681 0.000000 7.269080 5.038369 1.403482 4.231051 2.342038 2.262462 3.704207 0.000000 8.086350 5.825526 2.250038 4.559043 1.416678 2.189227 3.657150 1.438269 0.000000 3.749581 2.948446 4.176194 1.381800 4.950801 3.756668 2.517892 5.552020 5.911679 0.000000 7.903509 5.734443 2.578323 5.417311 3.681354 3.656544 5.055832 1.409725 2.496487 6.688437 0.000000 9.387256 7.095646 3.593921 5.949214 2.562521 3.577082 5.004968 2.468943 1.413098 7.305626 2.900906 0.000000 2.408027 2.444260 5.007276 2.458255 6.110986 4.874212 3.836256 6.363398 6.920195 1.449792 7.331469 8.308220 0.000000 4.875385 4.374354 5.073805 2.456770 5.470039 4.412503 2.957593 6.422398 6.595416 1.431983 7.642576 7.958166 2.468795 0.000000 9.216926 7.002983 3.772354 6.603960 4.213748 4.586763 6.071464 2.401059 2.815253 7.924557 1.411603 2.473764 8.634852 8.822112 0.000000 9.878375 7.592286 4.161963 6.826265 3.785532 4.556960 6.051673 2.791563 2.418879 8.188985 2.477221 1.410153 9.060190 8.959066 1.426275 0.000000 2.761504 3.704288 6.358825 3.749425 7.401806 6.176337 5.003847 7.735299 8.275921 2.486251 8.697378 9.672342 1.424233 2.827249 10.018088 10.449149 0.000000 5.030956 5.155510 6.391984 3.733463 6.871825 5.806100 4.360085 7.763963 7.991203 2.465253 8.937982 9.358433 2.830257 1.402797 10.157734 10.343001 2.431938 0.000000 4.162911 4.901922 6.959824 4.255406 7.740611 6.578515 5.228718 8.357787 8.755035 2.873677 9.423969 10.150387 2.463713 2.460753 10.714248 11.036452 1.402027 1.421255 0.000000 1.400678 1.275650 4.825066 2.881538 6.218277 5.000399 4.344074 6.054571 6.787109 2.522215 6.828338 8.117856 1.463902 3.813736 8.135520 8.699327 2.505138 4.294110 3.797527 0.000000 6.279696 4.614794 3.403627 2.154682 2.641193 2.120175 1.108021 4.362931 3.981682 2.975140 5.759789 5.193514 4.310681 3.156941 6.623845 6.390475 5.378285 4.505815 5.474346 4.908207 0.000000 6.211374 4.684925 3.018638 2.112716 3.066668 2.143859 1.110203 4.159227 4.144539 2.744638 5.460691 5.456620 4.131946 2.759098 6.483391 6.482549 5.118817 4.091888 5.119245 4.858489 1.782889 0.000000 5.354371 3.325405 1.019705 2.711775 3.253666 2.160690 2.835068 2.176458 3.246651 3.818910 2.985665 4.547215 4.437600 4.837711 4.336543 4.959712 5.760325 6.051602 6.459504 4.156865 3.835049 3.207533 0.000000 3.814142 1.837326 2.698354 1.033285 3.784214 2.605361 2.177197 3.947535 4.446253 2.048966 4.998883 5.799066 2.582868 3.353133 6.208008 6.542225 3.997417 4.511535 4.784890 2.436941 2.821341 2.985336 2.411321 0.000000 7.567463 5.544878 2.950593 5.615922 4.540163 4.245701 5.497504 2.198828 3.497078 6.780429 1.094939 3.995810 7.244789 7.814965 2.187909 3.471912 8.568165 9.029558 9.380646 6.620423 6.323644 5.858095 2.984263 5.117132 0.000000 10.102762 7.824945 4.429169 6.478433 2.875546 4.111647 5.400356 3.464131 2.180405 7.804448 3.995004 1.094114 8.891490 8.334266 3.473170 2.193397 10.225565 9.733201 10.613097 8.800455 5.379041 5.836542 5.426381 6.417872 5.089915 0.000000 5.866328 5.069219 4.966070 2.709974 4.982078 4.093563 2.620455 6.223153 6.200786 2.191452 7.517486 7.503848 3.466180 1.093457 8.598325 8.593258 3.920246 2.160464 3.443930 4.706579 2.643431 2.202269 4.922713 3.722540 7.817363 7.778654 0.000000 9.863413 7.714491 4.713605 7.549757 5.308714 5.633893 7.101425 3.400269 3.910529 8.843295 2.168770 3.454050 9.464715 9.785323 1.095586 2.181217 10.838417 11.095507 11.590541 8.869324 7.691914 7.493334 5.148158 7.095958 2.511861 4.365290 9.604514 0.000000 10.925608 8.634298 5.255743 7.888246 4.711751 5.591901 7.072373 3.886623 3.415864 9.255272 3.455887 2.170526 10.136275 10.000999 2.179765 1.095374 11.528306 11.391287 12.107929 9.760166 7.339416 7.492556 6.052268 7.603075 4.359614 2.526512 9.597187 2.492131 0.000000 2.356476 3.966374 7.083580 4.617890 8.274037 7.032917 5.957967 8.427609 9.063967 3.464527 9.287630 10.449280 2.163519 3.920602 10.628862 11.147343 1.093564 3.433280 2.175311 2.690774 6.357750 6.131212 6.406343 4.683154 9.062952 11.049041 5.013643 11.389751 12.225794 0.000000 6.097818 6.233268 7.159064 4.612774 7.435939 6.467631 4.994229 8.497909 8.619414 3.450969 9.710360 9.949952 3.926375 2.159117 10.887138 10.993711 3.425559 1.096145 2.183324 5.390243 5.021937 4.571334 6.890256 5.471091 9.852924 10.248175 2.470921 11.847712 12.019086 4.343217 0.000000 4.793660 5.852662 8.036434 5.349301 8.815241 7.661868 6.296999 9.436877 9.841283 3.967559 10.485724 11.236281 3.455761 3.449369 11.787456 12.123455 2.173106 2.189528 1.093908 4.676931 6.504956 6.133755 7.510907 5.862477 10.410058 11.689067 4.341532 12.652161 13.195940 2.518445 2.519895 0.000000 0.994381 2.343654 6.189424 4.751507 7.775226 6.616188 6.184307 7.233672 8.125133 4.468727 7.724320 9.358384 3.248084 5.702599 9.000902 9.734339 3.750083 5.971788 5.152070 1.954304 6.750248 6.745566 5.438261 4.103779 7.320928 10.118478 6.641019 9.569410 10.751519 3.324234 7.050034 5.784902 0.000000 0.8219594 0.1493034 0.1305060 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= 216 216 216 216 216 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9071 LenP2D= 29306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.51D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -892.621330304788 -892.628444526654 -0.007114221866 -892.870176768540 -0.241732241886 -892.899501717320 -0.029324948780 -892.961644318042 -0.062142600722 -892.966300064158 -0.004655746116 -892.967174381986 -0.000874317828 -892.967233031518 -0.000058649533 -892.967247487675 -0.000014456156 -892.967213589403 0.000033898271 -892.967213564098 0.000000025305 -892.967213850513 -0.000000286415 -892.967213946109 -0.000000095596 -892.967213953261 -0.000000007152 -892.967213953437 -0.000000000176 -892.967213953459 -0.000000000022 -892.967213953501 -0.000000000041 -892.967213954 17 8.901071211939e+02 -4.881061273735e+03 1.698637192703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92818786e-03 4.09143568e-01 1.08050982e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 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 0.026179273 -0.012427736 -0.012216559 -0.052025280 -0.019331435 0.014754605 0.005595685 0.004524965 0.031601491 0.005964395 -0.008177173 0.002265517 0.008885852 0.000736773 -0.036363764 0.023280183 0.005896187 0.001163904 0.008692168 0.009508510 -0.006777228 -0.012119945 -0.002444112 0.026834295 -0.026448884 -0.011657251 -0.027959469 -0.022053096 0.009672889 0.002097193 -0.002988763 -0.000269790 0.006670984 -0.003831328 -0.001740931 -0.007599298 0.002750805 -0.015448938 -0.001252936 0.001399575 0.016967788 -0.000472447 -0.004338910 -0.000026912 0.018540650 -0.001013300 -0.001639041 -0.017906985 0.014753549 0.007318435 -0.000748667 -0.003845956 0.004834322 -0.000607614 0.017163366 -0.001624408 0.001996258 0.023927426 0.021227983 -0.005699229 -0.000859732 0.006041799 -0.005728283 0.002357062 0.006896058 0.006013682 0.003459964 0.000952664 0.005245782 -0.001680732 -0.008422412 0.003411132 -0.000562321 0.000252261 0.007584798 0.001679844 0.000052756 -0.006194883 -0.005975401 0.001386801 -0.000761687 -0.004407426 -0.001346131 0.003366840 -0.004516978 -0.001826636 -0.002627026 -0.001715771 -0.006810167 -0.001257068 0.001257971 0.006374561 -0.000197462 0.006026343 0.000571383 0.000678001 -0.004989640 -0.010023062 0.002145472 0.052025280 0.012093144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.993289517792 -892.993323683276 -0.000034165484 -892.993323569364 0.000000113912 -892.993323822039 -0.000000252675 -892.993323869134 -0.000000047095 -892.993323879654 -0.000000010520 -892.993323880051 -0.000000000397 -892.993323880109 -0.000000000058 -892.993323880082 0.000000000027 -892.993323880 9 8.887064624933e+02 -4.856736589917e+03 1.687218351565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814986 -18.772729 -14.056907 -14.027553 -13.991405 -10.043612 -9.977175 -9.972368 -9.958771 -9.947972 -9.931056 -9.928559 -9.923605 -9.919802 -9.915071 -9.913972 -9.909081 -9.907644 -9.904812 -9.903298 -1.021088 -0.941504 -0.937912 -0.875478 -0.809789 -0.785052 -0.769259 -0.716328 -0.705352 -0.675763 -0.670762 -0.642320 -0.607037 -0.574493 -0.568254 -0.551416 -0.543715 -0.539599 -0.496568 -0.490515 -0.469853 -0.467347 -0.444776 -0.432871 -0.422917 -0.418133 -0.409108 -0.404825 -0.398724 -0.396986 -0.390332 -0.387542 -0.381270 -0.362810 -0.351372 -0.341285 -0.333357 -0.324282 -0.318030 -0.314979 -0.302497 -0.284775 -0.276464 -0.272265 -0.243519 -0.242475 -0.222681 -0.209542 -0.204024 -0.190191 -0.092639 -0.053694 -0.034430 -0.019129 -0.003314 0.004022 0.035029 0.050204 0.078707 0.095625 0.102362 0.105246 0.107049 0.111699 0.119065 0.126718 0.129975 0.133512 0.142918 0.145776 0.151555 0.155873 0.167563 0.175715 0.183545 0.191557 0.195986 0.203321 0.205437 0.221848 0.224636 0.242433 0.246771 0.247762 0.259869 0.263289 0.270617 0.275280 0.278824 0.284888 0.297341 0.299368 0.310514 0.315586 0.330997 0.332148 0.338871 0.344294 0.345639 0.349195 0.358321 0.364552 0.366347 0.371403 0.379819 0.381865 0.388493 0.389801 0.394325 0.398114 0.402142 0.403795 0.404912 0.416489 0.425538 0.429562 0.435827 0.439267 0.452142 0.465835 0.468538 0.477925 0.484328 0.496191 0.506423 0.515993 0.536036 0.562706 0.566247 0.580129 0.595526 0.598503 0.606065 0.616580 0.618453 0.622101 0.626958 0.634009 0.649725 0.662781 0.665952 0.688653 0.698361 0.709358 0.713246 0.758744 0.772925 0.811824 0.824654 0.833906 0.856090 0.880425 0.895635 0.907831 0.910946 0.918491 0.923537 0.945900 0.952197 0.955338 0.976684 0.997796 0.998922 1.018721 1.032783 1.052086 1.097044 1.102919 1.119681 1.128339 1.149789 1.164452 1.174235 1.196611 1.219025 1.272148 1.281674 1.310455 1.361747 1.429117 1.456682 1.471812 1.499938 1.528029 1.610058 1.720402 22.254948 22.344813 22.464345 22.480285 22.540097 22.564694 22.572468 22.584512 22.628441 22.637290 22.662259 22.671798 22.683896 22.764325 22.771216 31.481546 31.532948 31.571503 41.458676 41.540700 29.116198 29.117466 22.044444 22.045111 22.046608 15.957032 15.954829 15.956144 15.957164 15.953901 15.953542 15.953163 15.955774 15.954615 15.954526 15.955405 15.955619 15.956581 15.954874 15.956531 2.490301 1.840563 2.746002 1.876543 2.081123 1.543397 1.552624 1.603406 1.643041 1.664072 1.736295 1.686429 1.719485 1.487796 1.590800 1.553400 1.727964 1.628228 1.397912 1.286491 1.475201 1.633832 1.487556 1.976154 1.277081 1.318761 1.423868 1.436596 1.413543 1.390386 1.292608 1.361577 1.552310 1.580182 1.936672 1.173498 1.733265 1.450062 1.451440 1.400150 1.123873 1.831437 1.746244 1.455287 2.462861 1.275174 1.912955 1.310774 1.393522 1.520963 1.829698 1.564021 1.549318 1.583992 1.842896 1.837281 1.587884 1.441439 1.412830 1.271351 1.767016 1.510608 1.461544 1.809283 1.600010 1.275441 1.509647 1.352648 1.259818 1.625895 1.299732 1.854657 1.637685 1.277605 1.720329 1.676481 1.905453 1.568772 1.525203 1.569612 1.457235 1.305371 1.191311 1.616976 1.393911 1.351801 1.400794 1.483041 1.479300 1.384437 1.663193 1.516460 1.816796 1.407166 1.631260 1.374114 1.908732 1.563017 1.921742 1.630512 2.106806 1.773693 1.548560 1.986611 1.991340 1.894453 1.708432 1.606394 1.861824 1.923450 1.564504 1.972113 2.115640 1.969198 2.076455 2.342586 2.038268 2.124735 2.017248 2.460750 2.036936 2.136237 1.782248 2.039015 2.496099 2.597082 1.728140 2.091135 2.174916 2.104594 2.412869 2.338061 1.923240 3.066059 2.159281 2.971467 2.349629 2.243383 2.043049 2.572035 2.196846 2.696583 2.767177 2.613626 2.484030 2.594752 2.610382 2.679781 2.987801 2.602638 2.793017 2.652238 2.776129 2.894663 2.859682 2.828550 2.869838 2.821954 2.854514 2.795156 2.954009 2.858033 2.900218 2.810280 2.934054 2.818297 2.738667 2.770395 2.871170 2.703517 2.776692 2.759322 2.769993 2.565116 2.881990 2.792437 2.726204 2.758369 2.993569 3.811004 2.910524 2.928845 4.106458 3.897677 4.800881 5.223292 57.411996 57.408135 57.413484 57.403665 57.409406 57.401993 57.404993 57.406137 57.389379 57.393958 57.395705 57.395510 57.397366 57.381051 57.381555 80.072700 80.071084 80.067928 105.852965 105.841035 8.887064624933D+02 PT4090.500S Sun May 7 06:05:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N 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 -0.412428 -0.270826 -0.411705 -0.416752 -0.014061 0.088294 -0.491860 0.277196 0.022556 0.319415 -0.392892 -0.358600 0.107889 -0.349041 -0.215133 -0.233682 -0.305812 -0.249956 -0.255719 0.097645 0.262199 0.211299 0.316426 0.360391 0.237627 0.251964 0.251485 0.230790 0.232595 0.263568 0.232270 0.234237 0.380620 0.00000 -10.04361 -9.97717 -9.97237 -9.95877 -9.94797 -9.93106 -9.92856 -9.92360 -9.91980 -9.91507 -9.91397 -9.90908 -9.90764 -9.90481 -9.90330 -1.02109 -0.94150 -0.93791 -0.87548 -0.80979 -0.78505 -0.76926 -0.71633 -0.70535 -0.67576 -0.67076 -0.64232 -0.60704 -0.57449 -0.56825 -0.55142 -0.54372 -0.53960 -0.49657 -0.49052 -0.46985 -0.46735 -0.44478 -0.43287 -0.42292 -0.41813 -0.40911 -0.40483 -0.39872 -0.39699 -0.39033 -0.38754 -0.38127 -0.36281 -0.35137 -0.34128 -0.33336 -0.32428 -0.31803 -0.31498 -0.30250 -0.28477 -0.27646 -0.27227 -0.24352 -0.24248 -0.22268 -0.20954 -0.20402 -0.19019 -0.09264 -0.05369 -0.03443 -0.01913 -0.00331 0.00402 0.03503 0.05020 0.07871 0.09563 0.10236 0.10525 0.10705 0.11170 0.11906 0.12672 0.12998 0.13351 0.14292 0.14578 0.15156 0.15587 0.16756 0.17572 0.18355 0.19156 0.19599 0.20332 0.20544 0.22185 0.22464 0.24243 0.24677 0.24776 0.25987 0.26329 0.27062 0.27528 0.27882 0.28489 0.29734 0.29937 0.31051 0.31559 0.33100 0.33215 0.33887 0.34429 0.34564 0.34919 0.35832 0.36455 0.36635 0.37140 0.37982 0.38186 0.38849 0.38980 0.39432 0.39811 0.40214 0.40379 0.40491 0.41649 0.42554 0.42956 0.43583 0.43927 0.45214 0.46584 0.46854 0.47793 0.48433 0.49619 0.50642 0.51599 0.53604 0.56271 0.56625 0.58013 0.59553 0.59850 0.60607 0.61658 0.61845 0.62210 0.62696 0.63401 0.64972 0.66278 0.66595 0.68865 0.69836 0.70936 0.71325 0.75874 0.77293 0.81182 0.82465 0.83391 0.85609 0.88042 0.89564 0.90783 0.91095 0.91849 0.92354 0.94590 0.95220 0.95534 0.97668 0.99780 0.99892 1.01872 1.03278 1.05209 1.09704 1.10292 1.11968 1.12834 1.14979 1.16445 1.17424 1.19661 1.21903 1.27215 1.28167 1.31045 1.36175 1.42912 1.45668 1.47181 1.49994 1.52803 1.61006 1.72040 22.25495 22.34481 22.46435 22.48028 22.54010 22.56469 22.57247 22.58451 22.62844 22.63729 22.66226 22.67180 22.68390 22.76433 22.77122 31.48155 31.53295 31.57150 41.45868 41.54070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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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 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 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 N 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 1.13235 0.85939 0.95212 0.89247 1.18441 1.00646 1.25791 0.41668 0.23408 0.49987 1.13250 0.85923 0.96569 0.87490 1.04625 1.26717 1.07122 0.24340 0.45626 0.41550 1.15915 0.83109 0.82793 0.74224 0.98760 1.09035 1.04269 0.16536 0.34637 0.26830 1.15908 0.83118 0.81375 0.74881 0.95436 1.00242 1.16851 0.12541 0.18638 0.45127 1.15982 0.83024 0.88873 0.77007 0.89639 0.96677 1.04380 -0.08673 0.29280 0.29130 1.17440 0.81406 0.77195 0.33622 0.92296 0.81747 0.80587 -0.08012 0.16273 0.14995 1.17423 0.81421 0.72789 0.67300 0.82949 0.87201 0.96887 0.07965 0.10628 0.21264 1.17432 0.81398 0.76088 0.29447 0.80937 0.87976 0.90827 -0.06742 0.09547 0.03306 1.17434 0.81395 0.76175 0.39809 0.91279 0.83133 0.85496 -0.06537 0.17665 0.13807 1.17442 0.81393 0.76720 0.33848 0.84581 0.93793 0.77749 -0.05679 -0.09647 0.15607 1.17433 0.81415 0.74544 0.54363 0.90669 0.83910 0.88448 0.05287 0.21143 0.20283 1.17438 0.81407 0.75184 0.55843 0.90503 0.82576 0.88423 0.06032 0.18975 0.18464 1.17422 0.81400 0.74326 0.45304 0.91637 0.86661 0.86295 -0.09030 -0.04983 0.23828 1.17430 0.81414 0.74743 0.52255 0.92220 0.90127 0.81793 0.06253 0.12142 0.26208 1.17442 0.81417 0.75505 0.52453 0.91085 0.82336 0.86564 0.04129 0.19507 0.10935 1.17441 0.81417 0.75337 0.52411 0.93151 0.81678 0.85733 0.15047 0.14626 0.06440 1.17441 0.81400 0.75694 0.56392 0.91153 0.94632 0.74262 0.08009 0.09295 0.21876 1.17445 0.81407 0.75874 0.54310 0.91556 0.93427 0.74035 0.01142 0.11706 0.21472 1.17436 0.81420 0.74928 0.52830 0.93063 0.89967 0.79395 0.15097 -0.02484 0.24001 1.17463 0.81385 0.80282 0.24073 0.81932 0.88280 0.73958 0.09814 0.11484 0.17118 0.50792 0.22589 0.50897 0.25690 0.48580 0.18705 0.46993 0.16212 0.51419 0.25068 0.51292 0.23786 0.51713 0.23634 0.51572 0.26002 0.51573 0.25840 0.51209 0.21454 0.51571 0.25562 0.51506 0.25066 0.47193 0.14296 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 O O N 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 -0.435739 -0.332111 -0.461090 -0.441163 -0.053186 0.124516 -0.458271 0.297839 0.003454 0.341932 -0.374942 -0.348442 0.071410 -0.345847 -0.213726 -0.232806 -0.301542 -0.223748 -0.256512 0.142111 0.266187 0.234134 0.327151 0.367944 0.235130 0.249225 0.246533 0.224258 0.225869 0.273365 0.228675 0.234284 0.385109 0.00000 7.12490474e-01 -1.57404316e-01 9.04618313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8110 -0.4001 2.2993 2.9541 -107.4235 -107.7518 -117.6566 6.4467 -3.6498 -4.6977 3.5205 3.1922 -6.7126 6.4467 -3.6498 -4.6977 -8.1486 -39.6821 3.5633 53.1110 -12.8861 7.1557 -9.2028 -19.5643 10.5649 2.5912 -8023.8001 -1113.0033 -463.9598 173.2461 -28.2201 -102.3752 146.1081 -154.6439 193.0401 -1619.7134 -1606.0541 -295.0493 -25.5787 -53.4589 -9.5358 0 -892.9933239 6.718E-9 2.552E-5 2.6173718,2.373311,-4.9906829,4.7929293,-2.7135666,-3.492625 C01 [X(C15H13N3O2)] 0.7124905 -0.1574043 0.9046183 @ -0.000028572 0.000031942 -0.000015155 0.000046299 -0.000003746 -0.000008105 0.000002364 0.000054440 0.000037485 -0.000028427 -0.000010238 0.000025441 -0.000066773 0.000039492 0.000000179 0.000053262 -0.000079250 0.000025119 0.000000592 0.000009054 -0.000030321 -0.000020945 -0.000042143 0.000009525 0.000018947 0.000026715 -0.000053636 0.000058852 0.000004491 0.000000657 -0.000004999 -0.000005857 0.000001735 -0.000016483 -0.000013055 0.000001725 0.000021820 0.000084549 -0.000026206 -0.000020392 -0.000004540 -0.000003311 0.000002608 -0.000010479 0.000011977 0.000007525 0.000011301 -0.000013677 -0.000012259 -0.000025543 0.000001931 -0.000002211 -0.000005838 0.000002619 0.000012239 0.000013071 0.000005254 -0.000046699 -0.000101594 0.000046857 0.000014097 0.000012701 -0.000005691 -0.000002725 0.000010280 -0.000007854 0.000007112 -0.000001642 0.000001498 0.000007263 0.000008475 -0.000019836 0.000003508 0.000000830 0.000004194 -0.000001549 -0.000000016 -0.000004353 -0.000001168 0.000004720 0.000001267 -0.000004848 0.000001174 0.000001381 -0.000007058 0.000000881 -0.000002958 -0.000001743 0.000002785 0.000004741 0.000002426 0.000005714 0.000000333 0.000003591 0.000001623 -0.000003564 0.000004349 -0.000020296 0.000010749 254.17939999999987 AuxInfo=1/0/N:19,18,15,16,17,14,11,12,7,13,10,8,9,6,20,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:33OO1NNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s3;s5s8;s4;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s1s2s13;s7;s7;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000040385 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:19,18,15,16,17,14,11,12,7,13,10,8,9,6,20,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:33OO1NNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s3;s5s8;s4;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s1s2s13;s7;s7;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24463.inp" -scrdir="/scratch/" chk=000040385-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 000040385 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000040 0.056967 0.017701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.394947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.8184258231 226 532 226 70 70 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 33 33 33 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 0 254.17939999999987 AuxInfo=1/0/N:19,18,15,16,17,14,11,12,7,13,10,8,9,6,20,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:33OO1NNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s3;s5s8;s4;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s1s2s13;s7;s7;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312044 0.000000 6.097925 3.943550 0.000000 4.274962 2.670737 2.895087 0.000000 7.587678 5.431714 2.284594 3.661293 0.000000 6.376809 4.288822 1.403405 2.445792 1.341921 0.000000 5.740041 3.995540 2.548266 1.466834 2.525733 1.504680 0.000000 7.269080 5.038369 1.403482 4.231051 2.342037 2.262462 3.704207 0.000000 8.086350 5.825525 2.250037 4.559042 1.416678 2.189227 3.657150 1.438268 0.000000 3.749582 2.948446 4.176194 1.381801 4.950801 3.756667 2.517892 5.552020 5.911679 0.000000 7.903510 5.734443 2.578323 5.417311 3.681354 3.656544 5.055832 1.409726 2.496487 6.688437 0.000000 9.387256 7.095646 3.593921 5.949213 2.562521 3.577082 5.004968 2.468943 1.413098 7.305626 2.900906 0.000000 2.408028 2.444261 5.007276 2.458255 6.110986 4.874212 3.836256 6.363398 6.920195 1.449792 7.331470 8.308221 0.000000 4.875386 4.374355 5.073805 2.456770 5.470038 4.412502 2.957592 6.422398 6.595416 1.431983 7.642576 7.958166 2.468795 0.000000 9.216927 7.002984 3.772354 6.603960 4.213748 4.586763 6.071464 2.401059 2.815253 7.924557 1.411602 2.473764 8.634853 8.822112 0.000000 9.878375 7.592287 4.161963 6.826265 3.785532 4.556961 6.051674 2.791564 2.418879 8.188985 2.477221 1.410154 9.060191 8.959066 1.426275 0.000000 2.761504 3.704287 6.358825 3.749425 7.401806 6.176337 5.003847 7.735299 8.275921 2.486251 8.697378 9.672342 1.424233 2.827250 10.018087 10.449149 0.000000 5.030956 5.155511 6.391985 3.733464 6.871826 5.806100 4.360086 7.763963 7.991203 2.465253 8.937983 9.358434 2.830257 1.402798 10.157734 10.343002 2.431938 0.000000 4.162911 4.901922 6.959823 4.255406 7.740610 6.578514 5.228718 8.357786 8.755034 2.873676 9.423969 10.150386 2.463712 2.460753 10.714247 11.036452 1.402027 1.421255 0.000000 1.400679 1.275649 4.825066 2.881538 6.218277 5.000398 4.344073 6.054570 6.787108 2.522215 6.828338 8.117856 1.463902 3.813736 8.135519 8.699327 2.505138 4.294111 3.797527 0.000000 6.279696 4.614794 3.403627 2.154682 2.641194 2.120175 1.108021 4.362931 3.981682 2.975140 5.759790 5.193514 4.310680 3.156941 6.623846 6.390476 5.378285 4.505815 5.474346 4.908206 0.000000 6.211374 4.684925 3.018637 2.112716 3.066668 2.143859 1.110204 4.159226 4.144538 2.744638 5.460692 5.456620 4.131947 2.759098 6.483391 6.482549 5.118817 4.091889 5.119245 4.858489 1.782890 0.000000 5.354371 3.325404 1.019706 2.711774 3.253666 2.160690 2.835068 2.176458 3.246651 3.818909 2.985666 4.547216 4.437599 4.837711 4.336543 4.959713 5.760324 6.051602 6.459504 4.156864 3.835049 3.207533 0.000000 3.814142 1.837327 2.698354 1.033284 3.784214 2.605361 2.177197 3.947535 4.446253 2.048966 4.998884 5.799066 2.582868 3.353132 6.208008 6.542226 3.997416 4.511535 4.784890 2.436941 2.821341 2.985336 2.411321 0.000000 7.567463 5.544878 2.950593 5.615921 4.540163 4.245701 5.497504 2.198828 3.497077 6.780429 1.094938 3.995810 7.244789 7.814965 2.187909 3.471912 8.568164 9.029558 9.380646 6.620423 6.323644 5.858095 2.984263 5.117132 0.000000 10.102762 7.824946 4.429169 6.478433 2.875546 4.111647 5.400356 3.464131 2.180405 7.804448 3.995004 1.094114 8.891490 8.334266 3.473170 2.193397 10.225565 9.733202 10.613097 8.800455 5.379042 5.836543 5.426382 6.417872 5.089915 0.000000 5.866328 5.069220 4.966070 2.709975 4.982079 4.093563 2.620456 6.223153 6.200786 2.191452 7.517487 7.503849 3.466180 1.093457 8.598325 8.593259 3.920246 2.160464 3.443929 4.706579 2.643431 2.202269 4.922713 3.722540 7.817363 7.778655 0.000000 9.863414 7.714491 4.713605 7.549756 5.308714 5.633893 7.101425 3.400269 3.910529 8.843295 2.168770 3.454050 9.464715 9.785323 1.095586 2.181216 10.838417 11.095507 11.590540 8.869324 7.691914 7.493334 5.148158 7.095958 2.511861 4.365289 9.604514 0.000000 10.925609 8.634298 5.255744 7.888246 4.711751 5.591902 7.072373 3.886623 3.415864 9.255273 3.455887 2.170526 10.136275 10.000999 2.179766 1.095374 11.528306 11.391288 12.107928 9.760166 7.339416 7.492556 6.052269 7.603075 4.359614 2.526512 9.597188 2.492131 0.000000 2.356476 3.966374 7.083580 4.617890 8.274038 7.032917 5.957967 8.427609 9.063967 3.464527 9.287630 10.449280 2.163519 3.920603 10.628863 11.147343 1.093564 3.433280 2.175312 2.690774 6.357750 6.131213 6.406343 4.683154 9.062952 11.049041 5.013643 11.389751 12.225795 0.000000 6.097818 6.233268 7.159063 4.612774 7.435938 6.467630 4.994229 8.497908 8.619413 3.450968 9.710360 9.949952 3.926374 2.159117 10.887137 10.993711 3.425558 1.096145 2.183323 5.390243 5.021936 4.571334 6.890255 5.471090 9.852923 10.248175 2.470920 11.847711 12.019085 4.343217 0.000000 4.793660 5.852662 8.036433 5.349302 8.815241 7.661867 6.296999 9.436877 9.841283 3.967558 10.485724 11.236281 3.455761 3.449369 11.787456 12.123456 2.173106 2.189528 1.093908 4.676932 6.504955 6.133755 7.510906 5.862477 10.410058 11.689067 4.341531 12.652161 13.195941 2.518445 2.519895 0.000000 0.994381 2.343654 6.189424 4.751506 7.775226 6.616187 6.184307 7.233672 8.125133 4.468728 7.724320 9.358384 3.248085 5.702599 9.000901 9.734339 3.750083 5.971788 5.152070 1.954305 6.750247 6.745566 5.438260 4.103779 7.320927 10.118478 6.641019 9.569410 10.751519 3.324235 7.050034 5.784902 0.000000 C15H13N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:19,18,15,16,17,14,11,12,7,13,10,8,9,6,20,4,3,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,20.1/rA:33OO1NNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;s4s6;s3;s5s8;s4;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s1s2s13;s7;s7;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8219593 0.1493034 0.1305060 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= 10731 NPrTT= 55737 LenC2= 9071 LenP2D= 29306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.51D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -892.667664358534 -892.638092066841 0.029572291693 -892.901939996528 -0.263847929687 -892.905180449598 -0.003240453070 -892.986044017154 -0.080863567556 -892.991857137081 -0.005813119928 -892.993298306157 -0.001441169075 -892.993398181442 -0.000099875285 -892.993423376535 -0.000025195093 -892.993321665077 0.000101711458 -892.993321605431 0.000000059646 -892.993321973506 -0.000000368075 -892.993322074488 -0.000000100982 -892.993322090492 -0.000000016004 -892.993322091723 -0.000000001231 -892.993322091832 -0.000000000109 -892.993322091830 0.000000000002 -892.993322091853 -0.000000000023 -892.993322092 18 8.887064132415e+02 -4.856736503441e+03 1.687218342285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858113. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 6.41D+02 1.40D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.88D+02 2.69D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.68D-01 1.25D-01. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.49D-04 1.71D-03. 83 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 9.56D-08 2.51D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.03D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.16D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.141 17.615 197.178 -16.927 10.054 97.108 535.616 30.985 421.914 -50.652 35.401 174.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2342.500S Sun May 7 06:15:16 2017 -18.81499 -18.77272 -14.05691 -14.02756 -13.99140 -10.04361 -9.97718 -9.97236 -9.95877 -9.94797 -9.93105 -9.92856 -9.92361 -9.91980 -9.91507 -9.91397 -9.90909 -9.90765 -9.90481 -9.90330 -1.02109 -0.94150 -0.93791 -0.87548 -0.80979 -0.78506 -0.76926 -0.71633 -0.70535 -0.67576 -0.67076 -0.64232 -0.60703 -0.57449 -0.56825 -0.55142 -0.54372 -0.53960 -0.49657 -0.49052 -0.46985 -0.46735 -0.44478 -0.43287 -0.42292 -0.41813 -0.40911 -0.40482 -0.39872 -0.39699 -0.39033 -0.38754 -0.38127 -0.36281 -0.35137 -0.34129 -0.33336 -0.32428 -0.31803 -0.31498 -0.30250 -0.28477 -0.27646 -0.27227 -0.24352 -0.24247 -0.22268 -0.20954 -0.20403 -0.19019 -0.09264 -0.05370 -0.03443 -0.01913 -0.00331 0.00402 0.03503 0.05020 0.07871 0.09563 0.10236 0.10525 0.10704 0.11170 0.11907 0.12672 0.12998 0.13351 0.14292 0.14578 0.15156 0.15588 0.16756 0.17573 0.18355 0.19156 0.19598 0.20332 0.20544 0.22185 0.22463 0.24244 0.24678 0.24777 0.25989 0.26328 0.27062 0.27528 0.27883 0.28489 0.29733 0.29937 0.31051 0.31560 0.33099 0.33214 0.33888 0.34432 0.34563 0.34921 0.35832 0.36457 0.36635 0.37140 0.37983 0.38186 0.38851 0.38983 0.39432 0.39810 0.40213 0.40379 0.40488 0.41648 0.42554 0.42954 0.43583 0.43927 0.45214 0.46584 0.46854 0.47792 0.48433 0.49619 0.50642 0.51599 0.53603 0.56269 0.56624 0.58013 0.59553 0.59850 0.60608 0.61659 0.61846 0.62210 0.62696 0.63401 0.64972 0.66278 0.66596 0.68865 0.69834 0.70937 0.71322 0.75876 0.77292 0.81181 0.82467 0.83392 0.85609 0.88044 0.89563 0.90783 0.91094 0.91848 0.92354 0.94589 0.95220 0.95534 0.97668 0.99780 0.99895 1.01877 1.03278 1.05208 1.09704 1.10292 1.11967 1.12833 1.14978 1.16446 1.17427 1.19660 1.21903 1.27215 1.28168 1.31047 1.36176 1.42912 1.45668 1.47181 1.49994 1.52802 1.61006 1.72040 22.25495 22.34481 22.46434 22.48028 22.54010 22.56469 22.57247 22.58451 22.62844 22.63729 22.66226 22.67180 22.68390 22.76432 22.77122 31.48155 31.53295 31.57150 41.45868 41.54071 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 O O N 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 -0.435733 -0.332125 -0.461157 -0.441312 -0.053150 0.124555 -0.458241 0.297898 0.003386 0.342074 -0.374950 -0.348394 0.071474 -0.345945 -0.213717 -0.232805 -0.301548 -0.223770 -0.256490 0.142080 0.266193 0.234113 0.327157 0.367983 0.235106 0.249213 0.246536 0.224252 0.225869 0.273364 0.228693 0.234279 0.385111 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 N N N C C C C C C C C C C C C C C C -0.050621 -0.332125 -0.133999 -0.073329 -0.053150 0.124555 0.042065 0.297898 0.003386 0.342074 -0.139845 -0.099180 0.071474 -0.099409 0.010535 -0.006936 -0.028184 0.004923 -0.022211 0.142080 0.00000 -7.43129121e-01 4.52965089e-01 7.70377084e-01 2.98141127e+02 1.76149069e+01 1.97177557e+02 -1.69268313e+01 1.00535908e+01 9.71081784e+01 -7.3456 -3.4445 -0.0006 -0.0005 -0.0003 2.6334 22.0548 24.9427 38.5101 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0420 24.8733 38.4994 84.8094 112.6684 132.2084 143.5070 178.7702 204.4086 251.5254 257.5840 268.8338 315.4512 373.4816 407.0427 423.5237 434.7294 481.1610 516.8387 523.2372 540.2491 571.0079 579.9268 585.8574 610.8868 613.7979 624.6311 663.1860 682.0067 698.1949 738.7083 752.7104 756.3197 760.8220 772.3351 779.8212 824.1227 849.0902 855.5247 859.3942 882.2341 938.7315 963.8044 966.7492 977.8035 987.8932 1001.6479 1007.4239 1010.1364 1042.8790 1082.1865 1110.7320 1131.0216 1159.5351 1166.3385 1178.1220 1205.1413 1209.0584 1222.5787 1254.1837 1260.5015 1304.4057 1317.2380 1333.9195 1343.6522 1373.4257 1396.2824 1413.6256 1442.4769 1446.9329 1451.0553 1476.1619 1479.8964 1518.4727 1534.3638 1580.0112 1595.0031 1597.7645 1635.0248 1637.5856 2953.4866 3006.1570 3131.4759 3133.1236 3144.1677 3156.8505 3159.1143 3168.1425 3172.3692 3181.0251 3330.7614 3533.7294 3580.4855 5.3818 5.0115 5.9350 8.3591 4.9597 5.0126 5.3368 4.4568 4.5367 4.4860 5.0781 4.6068 4.4416 6.9544 6.3094 3.0800 3.0274 5.1616 6.3046 3.0200 4.6861 1.1911 3.8751 5.1457 5.5042 6.1783 1.3217 3.6239 4.0517 4.9475 1.3706 3.8296 1.4368 1.6227 3.6074 2.0634 4.2788 4.8696 1.5253 1.5159 5.6155 1.3827 4.3759 1.4200 1.3059 1.3376 1.9424 4.8422 2.1414 2.2081 3.8109 1.6367 1.9067 1.1533 1.5562 1.1102 1.9348 1.5007 1.4173 1.5997 2.7163 2.1125 1.8878 1.8374 2.2851 2.6471 6.1801 2.9705 3.0959 2.7791 2.4295 3.0317 1.1388 3.1937 5.4444 6.8727 7.0259 2.6958 7.3664 5.9123 1.0608 1.0988 1.0854 1.0869 1.0904 1.0894 1.0959 1.0943 1.0994 1.0989 1.0805 1.0641 1.0815 0.0015 0.0018 0.0052 0.0354 0.0371 0.0516 0.0648 0.0839 0.1117 0.1672 0.1985 0.1962 0.2604 0.5715 0.6159 0.3255 0.3371 0.7041 0.9922 0.4871 0.8058 0.2288 0.7679 1.0406 1.2102 1.3714 0.3038 0.9391 1.1104 1.4210 0.4407 1.2784 0.4842 0.5534 1.2678 0.7393 1.7122 2.0685 0.6578 0.6597 2.5752 0.7179 2.3949 0.7819 0.7356 0.7691 1.1482 2.8954 1.2874 1.4150 2.6296 1.1897 1.4370 0.9136 1.2473 0.9079 1.6556 1.2925 1.2481 1.4826 2.5428 2.1178 1.9299 1.9263 2.4307 2.9419 7.0989 3.4974 3.7953 3.4280 3.0139 3.8923 1.4695 4.3386 7.5519 10.1088 10.5312 4.0548 11.6026 9.3415 5.4521 5.8507 6.2710 6.2864 6.3513 6.3966 6.4439 6.4713 6.5186 6.5517 7.0623 7.8290 8.1690 1.8614 1.5222 0.2980 2.0392 0.4676 5.6097 3.4214 2.2573 4.2470 6.2185 2.6274 2.9022 1.6916 19.7828 1.9062 9.2419 10.0463 20.6722 5.0648 10.7780 2.0757 116.6419 4.2349 14.5210 16.5206 13.6007 92.3798 32.2207 39.1073 10.2163 33.5653 3.0947 114.3493 126.5155 4.1325 7.5676 5.1651 1.6194 1.3045 0.1066 0.5347 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