Gaussian 09 GINC-KIMIK2098 CBGUSER 000141311 EM64L-G09RevD.01 14-Jul-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 126.0917 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,2,1/E:(1,2,3)(4,5,6)/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s2s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12025.inp" -scrdir="/scratch/" chk=000141311.chk nprocshared=8 mem=21GB #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 000141311 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 25 7 8 9 4 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22 23 24 1.4159 0.972 1.4777 1.4777 1.4777 1.5431 1.5432 1.5431 1.5259 1.5372 1.0971 1.0971 1.5373 1.0971 1.0964 1.5372 1.0969 1.0972 1.0973 1.0973 1.0972 1.0973 1.0973 1.0972 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 2 2 2 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 1 1 1 3 3 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 25 8 9 9 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 107.8836 108.8048 108.8092 108.8176 107.3865 107.3891 111.4777 107.3776 111.4905 111.4871 109.6812 110.3559 110.3406 109.6663 109.6713 107.0877 109.6752 110.3921 111.2326 109.7221 108.5983 107.1671 109.6794 110.9658 110.3362 109.1237 109.6305 107.0578 111.929 109.7311 109.7226 109.905 109.9134 105.4361 111.9301 109.6919 109.7192 109.9641 109.9018 105.4297 111.9318 109.7197 109.6948 109.9078 109.9395 105.4438 108.5468 109.0049 108.1039 112.0786 111.0756 107.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 23 24 4 17 18 4 17 18 5 19 20 5 19 20 6 21 22 6 21 22 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 23 24 1 23 24 1 23 24 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 -80.1869 42.149 159.2333 59.0975 -63.1992 -178.6012 -59.3239 178.3794 62.9774 -59.3433 178.3117 62.9416 59.0728 -63.2722 -178.6423 59.0961 -63.1979 -178.587 -59.3172 178.3887 62.9997 -57.7209 -178.6473 63.2019 57.4941 -63.4323 178.4169 179.8853 58.9589 -59.1919 57.484 -63.5311 177.6359 -57.7387 -178.7538 62.4132 179.8698 58.8547 -59.9783 -57.7115 -178.3515 63.1567 57.5095 -63.1305 178.3777 179.9031 59.2631 -59.2287 179.5212 59.0731 -61.757 59.5198 -60.9283 178.2416 -60.4765 179.0754 58.2453 0.1989 122.3962 -121.9935 121.541 -116.2616 -0.6513 -121.1275 1.0698 116.6801 0.2188 122.4083 -121.9618 121.6375 -116.173 -0.5431 -121.5251 0.6644 116.2944 0.1879 122.3745 -121.9892 121.9379 -115.8755 -0.2392 -121.106 1.0806 116.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 4033 LenP2D= 14732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.80D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00349 0.00435 0.00641 0.00645 0.02267 0.02275 0.02473 0.03587 0.03632 0.03927 0.04398 0.04629 0.04914 0.04993 0.05113 0.05221 0.05275 0.05637 0.05647 0.06009 0.07146 0.07577 0.07629 0.07678 0.07884 0.07921 0.07982 0.08763 0.08801 0.09028 0.09351 0.09380 0.09743 0.10857 0.12018 0.12819 0.12828 0.14093 0.16347 0.18004 0.18112 0.23130 0.25152 0.25224 0.26911 0.27238 0.27278 0.29575 0.30886 0.33037 0.33109 0.33642 0.33976 0.33983 0.33984 0.33986 0.33988 0.33996 0.34000 0.34003 0.34011 0.34022 0.34085 0.34241 0.34401 0.34965 0.47419 0.52781 RFO step: Lambda=-4.39335803D-07. 1 2 3 0.00138735 0.00000415 0.00000000 0.00002089 0.00002043 0.00002043 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 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 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 2.78009 1.87117 2.82345 2.81910 2.82618 2.94368 2.94587 2.93963 2.91904 2.97432 2.09353 2.09473 2.97723 2.09564 2.09445 2.97065 2.08908 2.09382 2.08847 2.08863 2.08809 2.08859 2.08835 2.08898 2.10432 2.08749 1.89601 1.90348 1.90489 1.90269 1.88427 1.88870 1.91073 1.89141 1.94393 1.94303 1.89510 1.91600 1.91237 1.93541 1.93471 1.87022 1.89561 1.91832 1.91487 1.93440 1.92128 1.87943 1.89756 1.90890 1.90183 1.95073 1.93497 1.86919 1.94719 1.88801 1.87618 1.93771 1.93650 1.87536 1.94629 1.88811 1.87983 1.93575 1.93479 1.87645 1.94593 1.88702 1.87588 1.93835 1.93890 1.87480 1.98827 1.92929 1.81788 1.91183 1.92166 1.89103 -1.15625 1.00521 3.03293 0.96167 -1.17453 3.08845 -1.11531 3.03167 1.01147 -1.11492 3.03502 1.01160 0.96343 -1.16981 3.08995 0.95534 -1.18019 3.08411 -1.12213 3.02553 1.00664 -1.09792 3.06682 1.01744 0.94574 -1.17270 3.06110 3.06632 0.94787 -1.10151 0.95240 -1.16654 3.05317 -1.08951 3.07473 1.01127 3.05061 0.93167 -1.13180 -1.09831 3.05047 1.01251 0.94075 -1.19366 3.05156 3.08436 0.94995 -1.08801 3.09175 0.92089 -1.15694 1.00921 -1.16165 3.04370 -1.10394 3.00838 0.93055 0.13282 2.24022 -1.95873 2.23931 -1.93648 0.14776 -1.96874 0.13866 2.22289 0.12642 2.23198 -1.96800 2.23547 -1.94215 0.14105 -1.97038 0.13519 2.21839 0.13668 2.24240 -1.95526 2.24553 -1.93194 0.15359 -1.95363 0.15209 2.23761 0.00043 0.00003 0.00005 0.00009 0.00010 -0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00006 -0.00002 -0.00006 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00008 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00022 0.00006 0.00010 0.00016 0.00015 -0.00004 -0.00009 -0.00011 0.00015 0.00014 -0.00001 -0.00002 -0.00007 0.00000 -0.00010 -0.00001 0.00000 -0.00001 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00003 -0.00003 -0.00029 0.00006 0.00008 -0.00001 0.00026 0.00013 -0.00015 0.00011 -0.00020 -0.00013 -0.00015 -0.00002 0.00008 0.00001 -0.00006 0.00014 -0.00012 -0.00018 -0.00019 0.00002 0.00023 0.00024 -0.00008 -0.00032 -0.00001 0.00021 0.00002 0.00017 -0.00007 -0.00038 0.00005 -0.00010 0.00007 0.00044 -0.00004 -0.00041 0.00011 -0.00013 0.00009 0.00038 -0.00007 -0.00028 0.00001 -0.00007 0.00006 0.00036 -0.00025 0.00008 -0.00039 0.00011 0.00022 0.00024 -0.00523 -0.00521 -0.00510 0.00120 0.00162 0.00127 0.00112 0.00155 0.00120 0.00103 0.00149 0.00119 0.00116 0.00162 0.00133 0.00118 0.00150 0.00122 0.00106 0.00138 0.00110 0.00098 0.00108 0.00087 0.00132 0.00141 0.00120 0.00115 0.00125 0.00104 0.00118 0.00135 0.00127 0.00082 0.00099 0.00091 0.00104 0.00121 0.00113 0.00083 0.00082 0.00080 0.00126 0.00126 0.00123 0.00100 0.00100 0.00097 -0.00065 -0.00065 -0.00115 -0.00075 -0.00075 -0.00125 -0.00066 -0.00066 -0.00116 -0.00198 -0.00258 -0.00204 -0.00210 -0.00270 -0.00216 -0.00195 -0.00255 -0.00201 -0.00184 -0.00247 -0.00202 -0.00213 -0.00276 -0.00231 -0.00167 -0.00230 -0.00185 -0.00187 -0.00232 -0.00188 -0.00219 -0.00264 -0.00219 -0.00182 -0.00227 -0.00182 0.00077 -0.00001 0.00017 0.00024 0.00019 -0.00004 -0.00007 0.00007 -0.00002 -0.00006 -0.00006 -0.00005 -0.00013 -0.00001 -0.00014 -0.00022 -0.00003 -0.00004 -0.00001 -0.00005 0.00002 -0.00005 -0.00001 -0.00002 -0.00020 -0.00005 0.00037 -0.00006 -0.00006 -0.00018 -0.00014 -0.00004 0.00014 -0.00004 0.00013 -0.00006 0.00009 0.00005 0.00011 -0.00012 -0.00010 -0.00003 0.00002 0.00017 -0.00008 -0.00012 -0.00012 0.00013 0.00014 0.00009 0.00009 -0.00015 -0.00019 0.00003 -0.00005 0.00022 0.00001 0.00001 -0.00013 -0.00005 0.00007 0.00036 -0.00026 0.00005 -0.00006 -0.00017 -0.00005 0.00012 -0.00007 0.00013 0.00001 -0.00015 -0.00005 -0.00023 0.00018 0.00017 -0.00017 0.00010 -0.00211 -0.00210 -0.00199 -0.00075 -0.00088 -0.00094 -0.00047 -0.00060 -0.00066 -0.00023 -0.00058 -0.00043 -0.00043 -0.00078 -0.00064 -0.00059 -0.00080 -0.00065 -0.00038 -0.00060 -0.00044 -0.00057 -0.00051 -0.00057 -0.00071 -0.00065 -0.00071 -0.00073 -0.00067 -0.00073 -0.00037 -0.00034 -0.00055 -0.00022 -0.00020 -0.00041 -0.00020 -0.00018 -0.00039 -0.00033 -0.00029 -0.00043 -0.00054 -0.00050 -0.00064 -0.00044 -0.00040 -0.00054 -0.00042 -0.00021 -0.00034 -0.00042 -0.00021 -0.00034 -0.00041 -0.00021 -0.00034 0.00095 0.00120 0.00106 0.00099 0.00124 0.00110 0.00081 0.00106 0.00092 0.00063 0.00117 0.00095 0.00079 0.00132 0.00111 0.00079 0.00133 0.00111 0.00084 0.00105 0.00095 0.00095 0.00117 0.00107 0.00077 0.00098 0.00088 0.00099 0.00005 0.00027 0.00040 0.00034 -0.00009 -0.00016 -0.00004 0.00013 0.00008 -0.00007 -0.00007 -0.00020 -0.00001 -0.00025 -0.00023 -0.00003 -0.00005 -0.00006 -0.00010 -0.00003 -0.00011 -0.00006 -0.00009 -0.00023 -0.00008 0.00009 0.00002 0.00004 -0.00017 0.00013 0.00011 -0.00002 0.00008 -0.00008 -0.00021 0.00003 0.00000 0.00017 -0.00014 -0.00018 0.00013 -0.00002 -0.00003 -0.00029 -0.00013 0.00008 0.00038 0.00013 -0.00025 0.00005 0.00004 -0.00020 0.00022 -0.00004 -0.00018 0.00003 -0.00012 -0.00008 0.00040 0.00012 -0.00008 -0.00017 -0.00010 0.00001 0.00023 -0.00004 -0.00019 -0.00008 0.00005 0.00005 0.00021 -0.00031 -0.00015 -0.00021 0.00028 0.00005 0.00035 -0.00734 -0.00731 -0.00710 0.00046 0.00075 0.00036 0.00063 0.00093 0.00053 0.00078 0.00089 0.00075 0.00074 0.00084 0.00071 0.00061 0.00070 0.00059 0.00066 0.00076 0.00064 0.00039 0.00055 0.00029 0.00061 0.00077 0.00051 0.00042 0.00057 0.00031 0.00082 0.00101 0.00074 0.00058 0.00077 0.00050 0.00084 0.00103 0.00076 0.00048 0.00051 0.00035 0.00074 0.00076 0.00061 0.00056 0.00058 0.00043 -0.00106 -0.00086 -0.00149 -0.00117 -0.00097 -0.00159 -0.00107 -0.00087 -0.00150 -0.00103 -0.00137 -0.00099 -0.00110 -0.00144 -0.00106 -0.00115 -0.00149 -0.00111 -0.00120 -0.00129 -0.00107 -0.00133 -0.00142 -0.00120 -0.00088 -0.00098 -0.00075 -0.00103 -0.00126 -0.00093 -0.00123 -0.00146 -0.00113 -0.00106 -0.00129 -0.00096 2.78108 1.87122 2.82373 2.81950 2.82651 2.94360 2.94571 2.93959 2.91917 2.97440 2.09346 2.09466 2.97704 2.09562 2.09421 2.97042 2.08906 2.09377 2.08841 2.08852 2.08806 2.08848 2.08829 2.08889 2.10410 2.08741 1.89610 1.90350 1.90493 1.90252 1.88440 1.88881 1.91071 1.89148 1.94385 1.94282 1.89513 1.91600 1.91254 1.93528 1.93453 1.87035 1.89560 1.91829 1.91457 1.93427 1.92136 1.87981 1.89769 1.90866 1.90189 1.95076 1.93478 1.86941 1.94716 1.88783 1.87621 1.93759 1.93642 1.87576 1.94641 1.88803 1.87966 1.93566 1.93480 1.87667 1.94589 1.88683 1.87580 1.93840 1.93895 1.87501 1.98796 1.92914 1.81767 1.91211 1.92171 1.89137 -1.16359 0.99789 3.02584 0.96213 -1.17378 3.08881 -1.11467 3.03260 1.01200 -1.11414 3.03591 1.01235 0.96417 -1.16897 3.09066 0.95594 -1.17949 3.08470 -1.12147 3.02628 1.00728 -1.09752 3.06737 1.01773 0.94635 -1.17193 3.06161 3.06673 0.94845 -1.10119 0.95322 -1.16554 3.05391 -1.08893 3.07550 1.01176 3.05145 0.93270 -1.13104 -1.09783 3.05098 1.01286 0.94148 -1.19290 3.05217 3.08491 0.95053 -1.08758 3.09069 0.92003 -1.15843 1.00805 -1.16262 3.04211 -1.10501 3.00751 0.92905 0.13179 2.23885 -1.95972 2.23820 -1.93792 0.14669 -1.96989 0.13717 2.22178 0.12522 2.23069 -1.96907 2.23414 -1.94357 0.13986 -1.97126 0.13421 2.21764 0.13565 2.24114 -1.95619 2.24431 -1.93339 0.15246 -1.95469 0.15080 2.23666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000040 0.008269 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.923284e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 25 7 8 9 4 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22 23 24 1.4712 0.9902 1.4941 1.4918 1.4955 1.5577 1.5589 1.5556 1.5447 1.5739 1.1078 1.1085 1.5755 1.109 1.1083 1.572 1.1055 1.108 1.1052 1.1053 1.105 1.1052 1.1051 1.1054 1.1136 1.1047 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 10 7 7 8 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 2 2 2 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 1 1 1 3 3 23 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 25 8 9 9 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 108.6333 109.0612 109.1421 109.0161 107.9607 108.2147 109.4767 108.3696 111.379 111.3274 108.5814 109.7788 109.5705 110.8911 110.8509 107.1557 108.6107 109.9118 109.7137 110.833 110.0812 107.6834 108.7223 109.3721 108.967 111.7684 110.8659 107.0965 111.566 108.1752 107.4973 111.0228 110.9532 107.4502 111.5144 108.1807 107.7065 110.9105 110.8555 107.5126 111.4936 108.1184 107.48 111.0594 111.0907 107.4178 113.9194 110.5402 104.1569 109.5397 110.1031 108.3478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 6 6 6 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 23 24 4 17 18 4 17 18 5 19 20 5 19 20 6 21 22 6 21 22 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 1 23 24 1 23 24 1 23 24 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 -66.2484 57.5941 173.7742 55.0998 -67.2956 176.9552 -63.9025 173.7021 57.953 -63.8803 173.894 57.9605 55.2005 -67.0253 177.0412 54.7367 -67.6199 176.7065 -64.2936 173.3498 57.6762 -62.9061 175.7161 58.2953 54.1869 -67.1909 175.3883 175.687 54.3092 -63.1116 54.5684 -66.8381 174.934 -62.4243 176.1692 57.9413 174.7873 53.3808 -64.8471 -62.9284 174.7791 58.0124 53.9008 -68.3917 174.8417 176.7205 54.428 -62.3386 177.1444 52.7631 -66.2878 57.8236 -66.5577 174.3914 -63.2513 172.3674 53.3165 7.6102 128.3553 -112.2269 128.3029 -110.952 8.4658 -112.8007 7.9445 127.3623 7.2432 127.8832 -112.7581 128.0832 -111.2769 8.0818 -112.8943 7.7457 127.1044 7.8313 128.48 -112.0282 128.6596 -110.6917 8.8001 -111.9346 8.714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,2,1/E:(1,2,3)(4,5,6)/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s2s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778898 0.000000 2.389092 2.610073 0.000000 3.765280 2.498644 1.543125 0.000000 2.892827 2.498720 1.543228 2.487165 0.000000 2.902296 2.498673 1.543082 2.487088 2.486987 0.000000 4.907327 1.477681 2.518347 1.537219 2.889209 2.886722 0.000000 4.298436 1.477661 2.518415 2.886599 1.537313 2.889165 2.403064 0.000000 4.302948 1.477671 2.518282 2.889034 2.886650 1.537215 2.403138 2.403247 0.000000 1.415923 4.135998 1.525925 2.536528 2.536806 2.536633 3.883794 3.884009 3.883833 0.000000 4.081035 3.235938 2.182381 1.097139 3.456649 2.750316 2.168396 3.883421 3.296111 2.781301 0.000000 4.077112 3.233284 2.182183 1.097133 2.748149 3.456382 2.168454 3.289101 3.883864 2.782897 1.764878 0.000000 3.261290 3.237174 2.182905 2.751748 1.097103 3.456742 3.297926 2.169164 3.884112 2.781360 3.763584 2.556549 0.000000 2.585519 3.224302 2.192954 3.462217 1.096361 2.754035 3.881109 2.154163 3.284833 2.802652 4.328212 3.767750 1.765132 0.000000 2.585929 3.232787 2.189861 3.460839 2.756393 1.096881 3.883232 3.296700 2.161243 2.793034 3.765961 4.325780 3.769462 2.568858 0.000000 3.280357 3.232797 2.182135 2.747672 3.456360 1.097194 3.288642 3.883743 2.167976 2.783284 2.554474 3.761056 4.320096 3.770263 1.764380 0.000000 5.604501 2.117160 3.269444 2.171546 3.295593 3.895904 1.097277 2.669008 3.363800 4.541854 2.876398 2.280202 3.397842 4.346832 4.836489 4.358827 0.000000 5.604122 2.117055 3.266799 2.171654 3.896551 3.288629 1.097279 3.363723 2.667101 4.538843 2.280216 2.878961 4.367131 4.831509 4.343866 3.382182 1.746130 0.000000 4.651414 2.116614 3.270142 3.895980 2.172347 3.296080 3.363386 1.097231 2.669249 4.542987 4.836065 4.359455 2.877151 2.261650 3.395182 4.352238 3.660833 4.206936 0.000000 5.063528 2.117018 3.266569 3.288019 2.171612 3.896359 2.666671 1.097310 3.363866 4.538738 4.345512 3.382209 2.281095 2.864276 4.366645 4.833044 2.460744 3.660636 1.746044 0.000000 5.072775 2.117031 3.269285 3.295226 3.895816 2.171600 2.668927 3.363815 1.097307 4.541777 3.395571 4.351620 4.836693 4.356348 2.868028 2.279546 3.661279 2.461054 3.661391 4.207367 0.000000 4.651387 2.116673 3.266940 3.896384 3.288534 2.171961 3.363534 2.667004 1.097248 4.539288 4.365419 4.833398 4.346287 3.374782 2.270766 2.879031 4.207114 3.660754 2.461242 3.660983 1.746218 0.000000 2.053040 4.659630 2.187460 2.803120 2.817972 3.503018 4.222316 4.230678 4.699753 1.095422 3.135191 2.601720 2.616205 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85955 0.94211 0.89251 1.27765 1.09285 1.10266 0.48211 0.32423 0.31645 1.15946 0.83070 0.84342 0.73188 1.19273 0.91162 0.89650 0.37996 0.02490 0.00471 1.17434 0.81398 0.72742 0.45469 0.87104 0.85935 0.85869 -0.03009 -0.03354 -0.04154 1.17425 0.81414 0.72017 0.63583 0.87037 0.88594 0.92447 0.08628 0.14859 0.27214 1.17425 0.81414 0.72047 0.62888 0.88005 0.91177 0.88964 0.15771 0.19651 0.16912 1.17424 0.81415 0.72131 0.62310 0.87967 0.91865 0.88429 0.09157 0.21548 0.14337 1.17429 0.81416 0.73027 0.60696 0.89078 0.80287 0.95621 0.14588 0.08174 0.26766 1.17429 0.81415 0.73018 0.61269 0.86342 0.93015 0.85582 0.13487 0.22851 0.13673 1.17428 0.81416 0.72974 0.61289 0.87026 0.92923 0.85074 0.13549 0.22898 0.13651 1.17435 0.81410 0.74335 0.63605 0.85930 0.78530 0.97225 0.10491 0.07794 0.29928 0.51941 0.25864 0.51992 0.26392 0.52015 0.26653 0.52009 0.25832 0.51678 0.24471 0.51990 0.26953 0.52152 0.24623 0.52135 0.24362 0.52130 0.24394 0.52145 0.24418 0.52158 0.24606 0.52158 0.24454 0.52312 0.27765 0.52096 0.25371 0.49890 0.15655 -0.3633 -0.9362 1.4507 1.7644 -73.8158 -59.2028 -57.7634 -0.0218 -4.8000 1.8383 -10.2218 4.3912 5.8306 -0.0218 -4.8000 1.8383 1.2489 7.2727 -1.1122 0.6153 -10.2347 14.5399 -0.3564 -0.3363 0.5897 -5.4265 -1129.8963 -393.5727 -364.3404 -6.7521 -41.8841 -2.4207 0.6680 1.4473 -0.2024 -219.6050 -201.7136 -123.4756 16.2698 -2.8559 -2.4475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,2,1/E:(1,2,3)(4,5,6)/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s2s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.969912 0.000000 2.528466 2.627839 0.000000 3.871550 2.537410 1.557730 0.000000 3.029464 2.536042 1.558888 2.520768 0.000000 3.079225 2.535871 1.555586 2.522151 2.525554 0.000000 5.069888 1.494107 2.542901 1.573943 2.976749 2.882522 0.000000 4.511790 1.491803 2.545560 2.884741 1.575484 2.979987 2.431801 0.000000 4.485384 1.495547 2.541825 2.981358 2.884391 1.571999 2.436075 2.432293 0.000000 1.471160 4.172308 1.544689 2.533212 2.563552 2.560031 3.912364 3.932603 3.929281 0.000000 4.131776 3.335579 2.195859 1.107850 3.491875 2.815449 2.224456 3.924082 3.475490 2.725278 0.000000 4.151644 3.233905 2.193636 1.108482 2.732913 3.490627 2.224417 3.206856 3.945528 2.794525 1.783404 0.000000 3.281942 3.333180 2.199423 2.812297 1.108964 3.496827 3.468085 2.225912 3.924224 2.759577 3.795179 2.565824 0.000000 2.739829 3.224824 2.196400 3.491074 1.108338 2.739310 3.938170 2.215775 3.198813 2.848000 4.352204 3.774530 1.790227 0.000000 2.697699 3.343050 2.186966 3.486379 2.822285 1.105496 3.923692 3.483536 2.232101 2.753693 3.787404 4.342932 3.803614 2.582680 0.000000 3.472591 3.226135 2.183559 2.723481 3.488303 1.108001 3.193638 3.938661 2.222526 2.811859 2.558728 3.762368 4.346429 3.777754 1.780444 0.000000 5.829550 2.117518 3.349594 2.224125 3.457056 3.926436 1.105171 2.712593 3.387223 4.635881 2.914533 2.369298 3.678008 4.494615 4.925493 4.284983 0.000000 5.689266 2.108779 3.236897 2.223302 3.941304 3.174896 1.105254 3.379418 2.625734 4.510671 2.369160 3.003897 4.517303 4.817445 4.259998 3.158465 1.782016 0.000000 4.954053 2.115440 3.347937 3.926982 2.223908 3.457588 3.383481 1.104971 2.709780 4.660106 4.923296 4.297491 2.916473 2.354590 3.695867 4.495940 3.666901 4.203113 0.000000 5.236998 2.109490 3.242420 3.180888 2.223404 3.945296 2.624614 1.105235 3.382536 4.529981 4.264682 3.175481 2.367855 2.994610 4.531140 4.817270 2.431120 3.642848 1.782552 0.000000 5.297277 2.117986 3.349331 3.464840 3.928464 2.222821 2.718728 3.382619 1.105106 4.652327 3.690549 4.505708 4.925308 4.291238 2.919908 2.368964 3.670861 2.435145 3.661073 4.205668 0.000000 4.784148 2.109938 3.235828 3.944438 3.176272 2.223471 3.383286 2.619867 1.105441 4.535673 4.523786 4.822700 4.260905 3.160339 2.385003 3.007844 4.206467 3.644641 2.422279 3.639632 1.781746 0.000000 2.133990 4.656829 2.185564 2.707303 2.858959 3.518555 4.195848 4.246828 4.723423 1.113560 2.951922 2.506195 2.606496 3.301489 3.807065 3.781563 4.693529 4.898720 5.069094 4.596084 5.468454 5.365889 0.000000 2.044384 4.663479 2.186160 2.824801 3.520486 2.753293 4.226957 4.727898 4.229188 1.104653 2.564485 3.236292 3.803424 3.818921 2.999393 2.551385 5.039791 4.579649 5.479942 5.357897 4.729743 4.942271 1.798528 0.000000 0.990178 4.984520 2.762880 4.144379 2.716026 3.481627 5.233336 4.241936 4.675936 2.018820 4.624617 4.281217 2.812454 2.236319 3.068812 4.107501 5.878748 5.995227 4.579045 4.895538 5.615740 4.837577 2.379869 2.874006 0.000000 2.3049201 1.0449717 1.0209996 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= 129 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 4018 LenP2D= 14651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.73D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.972653126255 -443.024500268639 -0.051847142383 -443.188201143810 -0.163700875171 -443.189205822536 -0.001004678727 -443.191847007392 -0.002641184855 -443.191900365056 -0.000053357665 -443.191909961747 -0.000009596690 -443.191600288001 0.000309673746 -443.191600842478 -0.000000554477 -443.191600803316 0.000000039161 -443.191600948909 -0.000000145592 -443.191600949603 -0.000000000694 -443.191600949826 -0.000000000223 -443.191600949824 0.000000000002 -443.191600950 14 4.415839786366e+02 -2.240992011335e+03 7.519850572119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 2818572288 MDV= 2782244299 LenX= 2782244299 LenY= 2782226958 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42951955e-01 -3.68321951e-01 5.70748288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029594354 0.021771579 -0.013902463 0.012067952 0.002585116 0.000928667 0.009856974 -0.006080510 -0.000615485 -0.009305928 -0.006295518 0.000323354 -0.010355903 0.000172124 0.004887198 -0.010104844 0.002201604 -0.005113142 0.011104102 -0.005267490 0.000104660 0.009524411 0.004687936 0.005808820 0.008156143 0.004821193 -0.006378126 0.014504580 -0.010238739 -0.000438978 -0.004746942 -0.003407331 -0.005043409 -0.004421799 -0.003751681 0.005389730 -0.003905742 -0.005131489 0.005482961 -0.006383217 0.004369047 -0.001680722 -0.007455103 0.001232620 0.001302873 -0.004334650 -0.004658360 -0.004234743 0.004210023 0.002141831 0.005729757 0.004099970 0.002239555 -0.005740271 0.003247798 0.005164485 -0.004049900 0.005634636 -0.004330603 0.001924405 0.005957972 -0.004298505 -0.001771121 0.003426832 0.005270048 0.003934623 0.002729768 -0.011128341 0.008048365 -0.001514189 -0.001328169 -0.006526891 -0.002398488 0.009259596 0.011629839 0.029594354 0.007427741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -443.202547683263 -443.202675858675 -0.000128175412 -443.202675767083 0.000000091592 -443.202488686645 0.000187080438 -443.202489123965 -0.000000437319 -443.202489106196 0.000000017769 -443.202489239342 -0.000000133146 -443.202489239832 -0.000000000490 -443.202489239973 -0.000000000141 -443.202489239978 -0.000000000005 -443.202489239975 0.000000000002 -443.202489240 11 4.409174849173e+02 -2.221226111716e+03 7.424903804943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451970. IVT= 71120 IEndB= 71120 NGot= 2818572288 MDV= 2782244299 LenX= 2782244299 LenY= 2782226958 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= 8515 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 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 -18.755633 -13.983696 -9.938174 -9.915755 -9.914650 -9.912039 -9.911468 -9.895627 -9.893582 -9.885114 -0.921762 -0.846954 -0.731762 -0.675959 -0.672339 -0.613123 -0.562880 -0.560103 -0.533361 -0.456791 -0.441241 -0.438350 -0.433748 -0.412959 -0.379938 -0.359230 -0.355076 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85947 0.94792 0.90566 1.21863 1.08604 1.12800 0.47625 0.33405 0.34927 1.15953 0.83063 0.84719 0.74140 1.18218 0.90346 0.88971 0.38171 0.03501 0.01776 1.17438 0.81400 0.72537 0.47152 0.86055 0.85323 0.85357 -0.02802 -0.01449 -0.01955 1.17431 0.81416 0.71928 0.65381 0.85724 0.87557 0.91784 0.09775 0.14406 0.24494 1.17432 0.81416 0.71912 0.65192 0.86489 0.90176 0.88310 0.15091 0.18554 0.16045 1.17430 0.81417 0.72021 0.64533 0.87019 0.91030 0.87487 0.11246 0.19827 0.13526 1.17435 0.81417 0.73052 0.62451 0.87810 0.79216 0.94984 0.15095 0.08061 0.26037 1.17435 0.81416 0.73050 0.62821 0.85074 0.92941 0.83988 0.13362 0.22969 0.13362 1.17435 0.81417 0.73016 0.62841 0.85948 0.91340 0.84774 0.14845 0.21221 0.13295 1.17445 0.81410 0.74103 0.65957 0.83066 0.78005 0.96263 0.09881 0.09328 0.27045 0.51409 0.27272 0.51478 0.27706 0.51431 0.27874 0.51511 0.27673 0.51251 0.25471 0.51502 0.28337 0.51740 0.25940 0.51766 0.24906 0.51734 0.25628 0.51778 0.25063 0.51749 0.25893 0.51772 0.25198 0.51442 0.29570 0.51617 0.26643 0.49087 0.17218 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.437657 0.011403 0.309457 -0.498971 -0.506149 -0.455358 -0.455590 -0.464175 -0.461322 -0.425026 0.213186 0.208159 0.206951 0.208157 0.232776 0.201602 0.223194 0.233279 0.226382 0.231593 0.223572 0.230300 0.189876 0.217406 0.336953 0.00000 9.49209474e-02 -2.79076820e-01 5.10386136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2413 -0.7093 1.2973 1.4981 -76.2182 -58.8698 -58.2527 -0.5820 -4.2226 1.8526 -11.7713 5.5771 6.1942 -0.5820 -4.2226 1.8526 16.7226 8.5128 -1.6362 -0.5317 -7.6607 12.6597 0.9037 -1.0765 0.4922 -5.5569 -1232.8795 -400.3755 -372.6523 -14.4267 -36.2050 -4.4892 1.8259 0.9577 -0.5799 -224.2945 -211.5267 -126.4722 16.4392 -2.1841 -3.3643 0 -443.2024892 4.942E-9 9.566E-5 -8.7516441,4.1464145,4.6052296,-0.4327038,-3.1393694,1.3773413 C01 [X(C8H15N1O1)] 0.0949209 -0.2790768 0.5103861 @ -0.000229209 0.000375102 -0.000072776 0.000124306 -0.000046756 0.000011962 0.000051814 0.000070392 -0.000008232 -0.000075926 -0.000005881 0.000018936 -0.000025494 0.000048558 0.000004351 0.000055922 0.000002823 0.000002223 0.000056981 -0.000146852 -0.000021865 -0.000092629 0.000032443 0.000124744 -0.000116049 0.000066579 -0.000141732 0.000264160 -0.000497882 0.000038843 0.000006912 0.000025573 0.000013330 0.000010860 0.000017512 -0.000024674 0.000014964 -0.000005903 -0.000016368 0.000050615 -0.000044564 -0.000022753 0.000017166 -0.000004865 0.000016668 0.000028682 0.000010705 0.000018559 -0.000036587 0.000010742 0.000008011 -0.000037136 0.000009604 0.000022452 -0.000004023 -0.000020855 -0.000001553 -0.000020832 -0.000018588 -0.000035746 0.000009100 -0.000015048 0.000036320 0.000015056 -0.000038748 0.000027072 -0.000022355 0.000101107 -0.000054473 -0.000019842 0.000076346 0.000011420 -0.000026458 -0.000001546 0.000045280 126.0917 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,2,1/E:(1,2,3)(4,5,6)/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s2s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000141311 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,2,1/E:(1,2,3)(4,5,6)/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s2s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2913.inp" -scrdir="/scratch/" chk=000141311-Freq.chk nprocshared=8 mem=21GB #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 000141311 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000465 0.000129 0.022337 0.009331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.359654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.6157508569 130 300 130 39 39 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 25 25 25 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 0 126.0917 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,2,1/E:(1,2,3)(4,5,6)/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s2s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.969912 0.000000 2.528466 2.627840 0.000000 3.871550 2.537410 1.557730 0.000000 3.029464 2.536042 1.558888 2.520768 0.000000 3.079225 2.535871 1.555586 2.522150 2.525554 0.000000 5.069888 1.494107 2.542902 1.573944 2.976750 2.882522 0.000000 4.511790 1.491802 2.545560 2.884741 1.575484 2.979987 2.431801 0.000000 4.485384 1.495548 2.541825 2.981358 2.884391 1.571999 2.436075 2.432293 0.000000 1.471160 4.172308 1.544689 2.533211 2.563552 2.560031 3.912364 3.932603 3.929281 0.000000 4.131775 3.335579 2.195859 1.107850 3.491876 2.815449 2.224456 3.924082 3.475490 2.725278 0.000000 4.151644 3.233905 2.193636 1.108482 2.732914 3.490627 2.224417 3.206856 3.945528 2.794524 1.783404 0.000000 3.281942 3.333180 2.199423 2.812296 1.108963 3.496827 3.468085 2.225912 3.924224 2.759576 3.795179 2.565824 0.000000 2.739829 3.224824 2.196399 3.491073 1.108337 2.739310 3.938169 2.215775 3.198813 2.848000 4.352204 3.774529 1.790227 0.000000 2.697698 3.343050 2.186966 3.486379 2.822286 1.105496 3.923692 3.483536 2.232102 2.753693 3.787404 4.342931 3.803614 2.582680 0.000000 3.472591 3.226135 2.183559 2.723481 3.488304 1.108001 3.193638 3.938661 2.222526 2.811859 2.558728 3.762368 4.346429 3.777753 1.780444 0.000000 5.829549 2.117517 3.349593 2.224125 3.457056 3.926435 1.105171 2.712592 3.387223 4.635880 2.914533 2.369298 3.678008 4.494614 4.925492 4.284983 0.000000 5.689266 2.108779 3.236897 2.223302 3.941304 3.174896 1.105253 3.379418 2.625735 4.510670 2.369159 3.003896 4.517303 4.817445 4.259998 3.158465 1.782016 0.000000 4.954053 2.115439 3.347937 3.926982 2.223909 3.457588 3.383481 1.104972 2.709780 4.660106 4.923296 4.297492 2.916473 2.354591 3.695867 4.495940 3.666901 4.203113 0.000000 5.236998 2.109490 3.242420 3.180887 2.223404 3.945296 2.624614 1.105235 3.382537 4.529980 4.264682 3.175480 2.367855 2.994610 4.531140 4.817270 2.431119 3.642847 1.782553 0.000000 5.297277 2.117986 3.349332 3.464840 3.928465 2.222821 2.718727 3.382619 1.105106 4.652327 3.690549 4.505708 4.925309 4.291238 2.919909 2.368964 3.670860 2.435145 3.661073 4.205668 0.000000 4.784147 2.109939 3.235828 3.944438 3.176273 2.223471 3.383286 2.619867 1.105441 4.535673 4.523786 4.822700 4.260905 3.160339 2.385003 3.007844 4.206467 3.644642 2.422279 3.639633 1.781746 0.000000 2.133991 4.656829 2.185564 2.707302 2.858959 3.518555 4.195848 4.246828 4.723423 1.113560 2.951922 2.506195 2.606495 3.301488 3.807065 3.781564 4.693528 4.898719 5.069094 4.596083 5.468454 5.365889 0.000000 2.044384 4.663480 2.186161 2.824801 3.520486 2.753293 4.226958 4.727898 4.229188 1.104653 2.564485 3.236292 3.803424 3.818921 2.999393 2.551385 5.039791 4.579649 5.479942 5.357896 4.729744 4.942271 1.798529 0.000000 0.990178 4.984520 2.762880 4.144378 2.716026 3.481627 5.233336 4.241937 4.675936 2.018820 4.624617 4.281217 2.812454 2.236319 3.068812 4.107501 5.878748 5.995226 4.579045 4.895538 5.615740 4.837577 2.379870 2.874005 0.000000 C8H15NO 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 0 126.0917 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,2,1/E:(1,2,3)(4,5,6)/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s2s5;s2s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3049201 1.0449717 1.0209997 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= 4095 NPrTT= 20355 LenC2= 4018 LenP2D= 14651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.73D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -443.004422557702 -443.050993456223 -0.046570898521 -443.198093614553 -0.147100158330 -443.199006608491 -0.000912993937 -443.202616602784 -0.003609994293 -443.202675810976 -0.000059208192 -443.202685965786 -0.000010154809 -443.202475701343 0.000210264443 -443.202475956387 -0.000000255044 -443.202475982838 -0.000000026451 -443.202476065352 -0.000000082513 -443.202476066727 -0.000000001376 -443.202476066797 -0.000000000069 -443.202476066789 0.000000000008 -443.202476067 14 4.409174776090e+02 -2.221226083621e+03 7.424903790884e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452190. IVT= 71340 IEndB= 71340 NGot= 2818572288 MDV= 2782244079 LenX= 2782244079 LenY= 2782226738 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388128. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 8.16D+01 2.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 1.16D+01 7.70D-01. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 2.15D-02 3.17D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 6.03D-06 2.14D-04. 33 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 4.77D-10 2.90D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 2.33D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.266 0.891 87.717 0.239 0.991 86.141 141.315 4.278 145.577 -1.061 1.865 143.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.400S 2017-07-14T21:30:02.000+02:00 -18.75565 -13.98369 -9.93817 -9.91575 -9.91464 -9.91204 -9.91147 -9.89563 -9.89357 -9.88513 -0.92177 -0.84695 -0.73176 -0.67595 -0.67234 -0.61312 -0.56288 -0.56010 -0.53336 -0.45679 -0.44123 -0.43835 -0.43376 -0.41296 -0.37994 -0.35923 -0.35507 -0.35173 -0.33601 -0.33359 -0.33066 -0.31694 -0.31383 -0.28193 -0.27344 -0.26012 -0.25677 -0.21530 -0.16044 0.03563 0.05975 0.08328 0.09343 0.09934 0.10029 0.11744 0.13278 0.13740 0.14353 0.14596 0.15161 0.15885 0.17141 0.17903 0.18521 0.18919 0.19540 0.20037 0.20408 0.21837 0.24404 0.25399 0.27686 0.28573 0.29294 0.29918 0.30433 0.31709 0.33214 0.33413 0.34018 0.34670 0.35076 0.36506 0.37139 0.38659 0.39110 0.39355 0.44190 0.46202 0.46627 0.47218 0.48065 0.52358 0.54058 0.56079 0.57769 0.61526 0.65964 0.67802 0.76403 0.79991 0.82200 0.84773 0.85180 0.87462 0.89486 0.95378 0.97451 0.98214 0.98592 1.00681 1.01065 1.02008 1.05870 1.09097 1.10147 1.12819 1.15421 1.19773 1.20290 1.22391 1.22628 1.23975 1.27228 1.30847 1.47349 1.48586 1.68363 1.74239 22.42934 22.58520 22.60381 22.60843 22.63969 22.67992 22.68756 22.69636 31.57867 41.49826 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.437625 0.011498 0.309301 -0.498553 -0.505713 -0.455607 -0.455741 -0.464336 -0.461358 -0.425098 0.213100 0.208065 0.206825 0.208072 0.232832 0.201677 0.223195 0.233303 0.226400 0.231610 0.223583 0.230336 0.189856 0.217415 0.336961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.100664 0.011498 0.309301 -0.077388 -0.090816 -0.021098 0.000758 -0.006325 -0.007439 -0.017826 0.00000 8.77858627e-02 2.11574306e-01 -5.43034712e-01 9.32658316e+01 8.90986058e-01 8.77170275e+01 2.38612369e-01 9.90517940e-01 8.61408881e+01 -22.1063 -15.8281 -0.0006 -0.0005 0.0000 12.6457 84.5733 98.2151 169.6133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.5346 98.0112 169.6100 239.2758 285.2971 305.4596 349.2349 364.8468 402.0002 412.1576 535.2456 539.2250 566.7692 672.2106 750.2385 783.2720 818.9778 819.8395 872.0198 895.5802 924.1636 945.5139 948.9184 968.5803 985.2291 1002.8519 1019.6533 1047.6925 1055.3663 1130.3786 1132.5926 1144.3752 1173.1576 1191.8520 1230.0342 1246.8803 1254.4425 1271.3335 1285.1508 1308.2219 1312.0887 1315.4952 1318.8752 1322.3030 1333.1320 1341.0863 1373.5562 1456.3613 1457.7375 1461.0270 1464.8017 1468.1321 1470.1231 1486.0509 2933.0330 2958.9100 2967.2101 2978.8265 2996.2548 2996.5548 3002.0022 3015.1729 3022.3779 3039.6344 3055.2014 3057.7789 3065.9879 3068.0422 3565.0670 1.7919 2.8184 4.1595 1.7768 1.9686 1.2456 1.7632 2.8858 2.0855 2.9504 3.7882 3.7195 5.6087 3.9216 5.0228 1.2118 1.4017 1.3678 1.8916 3.7558 3.5605 1.4819 2.4453 3.2298 3.7881 2.1966 2.1028 3.0958 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