Gaussian 09 GINC-KIMIK2035 CBGUSER 000180614 EM64L-G09RevD.01 20-Sep-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 212.1874999999999 0 1 AuxInfo=1/0/N:9,10,11,14,15,8,12,13,7,6,3,5,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.2,14.1/rA:33SO1NNN2NCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s1s4s5;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29983.inp" -scrdir="/scratch/" chk=000180614.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180614 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 13 15 12 5 8 26 6 12 13 13 14 27 8 9 10 11 12 16 17 18 19 20 21 22 23 24 25 28 29 30 31 32 33 1.7635 1.8014 1.2037 1.3852 1.5045 1.0343 1.4112 1.4475 1.4391 1.3041 1.494 1.0363 1.5719 1.5374 1.5324 1.5417 1.5446 1.1253 1.093 1.0952 1.1019 1.094 1.0965 1.0996 1.0951 1.0974 1.0938 1.1056 1.0994 1.1026 1.0989 1.0995 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 5 5 8 6 6 12 3 4 4 14 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 4 1 1 4 6 6 6 28 28 29 1 1 1 31 31 32 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 8 26 26 12 13 13 13 14 27 27 9 10 11 10 11 11 7 12 16 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 8 8 4 5 5 28 29 30 29 30 30 31 32 33 32 33 33 103.8419 115.2912 108.8715 111.4562 116.3673 123.3467 117.4502 118.6341 113.5998 109.1792 109.8914 108.2865 110.5493 108.8819 110.2927 108.7302 110.0497 110.0653 107.6199 111.9701 113.223 107.6972 106.2712 112.5866 111.0874 111.4002 107.4266 107.5903 106.4503 111.6025 111.8064 111.1574 107.7709 107.1729 107.0855 112.281 110.431 112.2678 106.2369 108.4721 106.8281 121.9055 125.8921 112.0384 115.524 119.8239 124.498 109.1614 115.5461 107.6095 108.4209 106.949 108.8286 111.8976 111.7046 107.8493 107.4144 108.9813 108.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 8 26 5 5 5 26 26 26 12 12 13 13 6 6 13 13 6 6 12 12 3 3 4 4 4 27 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 15 15 15 5 5 8 8 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 4 5 31 32 33 13 13 7 12 16 7 12 16 14 27 14 27 2 8 2 8 1 5 1 5 1 4 28 29 30 28 29 30 3 12 16 3 12 16 3 12 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 4 -170.7746 13.5364 58.2604 -62.2143 178.109 -36.0764 -162.1671 178.1847 54.3732 -62.058 -57.0592 179.1293 62.6981 -86.56 150.4104 73.8465 -49.1831 4.8897 -170.7127 -156.7088 27.6888 16.9871 -167.5514 177.1969 -7.3416 -173.9378 10.7834 61.4383 -61.0318 177.1653 -175.9237 61.6062 -60.1967 175.9326 -63.5767 53.6135 -63.1395 57.3512 174.5414 57.8691 178.3599 -64.4499 -59.361 -179.8953 61.6081 179.5522 59.0179 -59.4787 58.7991 -61.7352 179.7682 175.1193 54.3221 -65.2923 -65.153 174.0497 54.4354 54.807 -65.9902 174.3954 -69.696 171.9388 52.8367 172.5208 54.1556 -64.9464 51.6182 -66.747 174.151 135.6578 -48.9508 13.7879 -170.8207 -104.2352 71.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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= 8515 NPrTT= 41984 LenC2= 7840 LenP2D= 25456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00268 0.00292 0.00337 0.00345 0.00527 0.00614 0.00696 0.00777 0.01078 0.01176 0.01263 0.01679 0.02099 0.02539 0.03411 0.04164 0.04714 0.05089 0.05174 0.05464 0.05480 0.05508 0.05619 0.05649 0.05686 0.06107 0.06832 0.07474 0.07543 0.10046 0.10418 0.12450 0.13056 0.14555 0.14692 0.15383 0.15675 0.15879 0.15962 0.15976 0.16000 0.16000 0.16000 0.16001 0.16005 0.16020 0.16058 0.16168 0.16247 0.16257 0.18339 0.20653 0.21439 0.22356 0.22415 0.24380 0.25095 0.25245 0.26327 0.26412 0.27441 0.27836 0.28630 0.29126 0.29245 0.30509 0.30973 0.32391 0.33072 0.33116 0.33421 0.33728 0.33774 0.33789 0.33816 0.33961 0.34005 0.34118 0.34242 0.34289 0.34371 0.34436 0.35031 0.35422 0.38166 0.40071 0.40740 0.41960 0.42892 0.46854 0.62445 0.90651 RFO step: Lambda=-1.25944424D-07. 1 2 3 0.00178690 0.00000242 0.00000000 0.00000374 0.00000332 0.00000332 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.46432 3.55418 2.36967 2.67560 2.80824 1.93175 2.66789 2.69292 2.70758 2.47757 2.78279 1.93436 2.95888 2.93558 2.93121 2.94508 2.93384 2.12097 2.09305 2.08983 2.08132 2.08998 2.08868 2.08290 2.09228 2.08797 2.09269 2.08448 2.10002 2.08579 2.07608 2.07670 2.08049 1.72261 2.03395 1.91678 2.00552 2.06258 2.11112 2.10608 1.99702 2.03242 1.96665 2.06271 1.89636 1.94974 1.89628 1.92649 1.88636 1.90729 1.95165 1.84999 1.91868 2.01387 1.86887 1.85807 1.94073 1.91409 1.93569 1.88048 1.89688 1.89454 1.91707 1.93824 1.93528 1.88944 1.89037 1.89213 1.96799 1.90698 1.94968 1.85919 1.89757 1.87820 2.12962 2.19924 1.95391 2.00490 2.11787 2.15999 1.90620 1.98758 1.88016 1.90705 1.88156 1.89838 1.90927 1.91193 1.83972 1.91769 1.94152 1.94201 3.12765 -0.04417 1.05581 -1.04719 -3.13827 -0.67688 -2.99603 -3.02241 1.05246 -0.94902 -0.74426 -2.95258 1.32913 -1.71456 2.10374 1.33901 -1.12588 0.07065 -3.04177 -2.98319 0.18758 0.30892 -2.80162 -2.92288 0.24976 -3.12249 -0.01388 1.09758 -1.03945 3.13669 -2.75890 1.38726 -0.71979 3.01089 -1.15630 0.90819 -1.14286 0.97314 3.03763 0.96251 3.07850 -1.14019 -1.04799 -3.12600 1.06489 3.09166 1.01366 -1.07864 1.00670 -1.07130 3.11959 3.03256 0.94306 -1.16185 -1.13861 3.05508 0.95017 0.93363 -1.15587 3.02241 -1.29449 2.92487 0.84872 2.93395 0.87012 -1.20603 0.83690 -1.22692 2.98011 2.41760 -0.75457 0.24751 -2.92466 -1.82298 1.28803 -0.00004 0.00002 0.00000 -0.00007 -0.00001 0.00000 0.00004 -0.00003 0.00004 0.00001 0.00005 0.00002 -0.00007 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00006 0.00002 0.00000 0.00011 -0.00011 -0.00002 -0.00004 0.00012 0.00009 0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00005 -0.00006 -0.00008 -0.00002 -0.00007 -0.00004 -0.00003 -0.00004 -0.00005 -0.00008 0.00003 -0.00008 0.00001 -0.00001 -0.00001 -0.00007 0.00004 -0.00020 0.00004 0.00006 0.00004 0.00011 -0.00012 0.00000 -0.00006 -0.00004 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00010 -0.00005 -0.00001 0.00001 0.00012 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00007 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00006 0.00001 -0.00003 0.00000 -0.00001 -0.00007 0.00007 0.00006 -0.00011 0.00006 -0.00003 0.00002 0.00017 -0.00005 -0.00008 -0.00002 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00096 -0.00067 -0.00022 -0.00024 -0.00025 -0.00036 -0.00030 0.00032 0.00022 0.00026 0.00025 0.00015 0.00019 0.00093 0.00100 0.00130 0.00137 0.00011 0.00024 -0.00027 -0.00014 -0.00004 -0.00034 0.00035 0.00005 -0.00009 0.00023 -0.00026 -0.00018 -0.00029 -0.00034 -0.00026 -0.00036 -0.00010 -0.00007 -0.00006 -0.00009 -0.00006 -0.00006 -0.00013 -0.00010 -0.00010 -0.00010 -0.00015 -0.00016 -0.00011 -0.00016 -0.00017 -0.00011 -0.00016 -0.00017 0.00012 0.00016 0.00014 0.00013 0.00017 0.00015 0.00017 0.00020 0.00019 -0.00019 -0.00018 -0.00021 -0.00021 -0.00019 -0.00023 -0.00022 -0.00021 -0.00024 0.00010 -0.00004 0.00006 -0.00008 0.00008 -0.00006 -0.00009 0.00001 0.00004 0.00000 0.00005 0.00003 -0.00024 -0.00008 0.00006 -0.00003 -0.00011 -0.00009 -0.00012 -0.00006 -0.00006 0.00000 0.00000 0.00001 0.00003 0.00006 0.00005 0.00006 0.00004 0.00005 0.00003 0.00003 0.00008 0.00001 0.00004 0.00000 -0.00002 0.00003 0.00006 -0.00006 0.00033 -0.00005 -0.00019 0.00000 -0.00008 0.00011 0.00022 0.00042 0.00033 0.00043 -0.00004 -0.00010 -0.00007 -0.00001 0.00015 0.00006 -0.00016 0.00025 0.00010 -0.00015 0.00009 -0.00011 0.00004 -0.00009 0.00003 0.00005 -0.00001 -0.00002 0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00012 0.00008 0.00004 0.00005 0.00004 -0.00008 -0.00001 -0.00016 0.00018 -0.00003 0.00008 -0.00004 0.00012 -0.00001 -0.00001 0.00002 -0.00003 -0.00009 0.00003 -0.00002 -0.00006 0.00000 0.00006 -0.00002 -0.00085 -0.00054 -0.00013 -0.00014 -0.00008 0.00074 0.00077 -0.00122 -0.00110 -0.00115 -0.00116 -0.00104 -0.00110 0.00136 -0.00034 0.00175 0.00005 0.00075 0.00046 0.00037 0.00008 -0.00055 -0.00086 -0.00015 -0.00047 -0.00030 0.00003 0.00069 0.00058 0.00071 0.00246 0.00235 0.00248 0.00000 0.00009 -0.00008 -0.00010 -0.00001 -0.00018 -0.00012 -0.00003 -0.00020 -0.00062 -0.00065 -0.00058 -0.00047 -0.00050 -0.00043 -0.00063 -0.00066 -0.00060 -0.00014 -0.00018 -0.00013 -0.00026 -0.00030 -0.00025 -0.00004 -0.00007 -0.00003 0.00079 0.00076 0.00078 0.00079 0.00075 0.00078 0.00067 0.00063 0.00066 0.00030 0.00060 0.00042 0.00073 0.00048 0.00078 -0.00009 0.00004 0.00006 -0.00006 0.00007 0.00003 -0.00013 -0.00019 0.00004 -0.00007 0.00001 0.00000 -0.00013 -0.00002 -0.00005 -0.00001 -0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00013 -0.00001 -0.00014 0.00004 0.00003 -0.00001 0.00021 0.00038 0.00033 0.00041 -0.00003 -0.00010 -0.00010 -0.00001 0.00019 0.00005 -0.00016 0.00021 0.00010 -0.00006 0.00004 -0.00012 0.00005 0.00003 0.00001 0.00002 -0.00005 -0.00006 0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00005 -0.00015 0.00007 0.00010 0.00006 0.00001 -0.00008 -0.00002 -0.00023 0.00025 0.00004 -0.00004 0.00002 0.00009 0.00001 0.00016 -0.00003 -0.00011 -0.00011 -0.00001 0.00002 -0.00005 0.00002 0.00005 -0.00003 -0.00181 -0.00121 -0.00035 -0.00038 -0.00033 0.00038 0.00047 -0.00090 -0.00087 -0.00089 -0.00092 -0.00089 -0.00091 0.00229 0.00066 0.00305 0.00142 0.00086 0.00070 0.00010 -0.00006 -0.00059 -0.00120 0.00020 -0.00042 -0.00039 0.00026 0.00043 0.00040 0.00043 0.00212 0.00209 0.00211 -0.00009 0.00002 -0.00014 -0.00018 -0.00007 -0.00023 -0.00025 -0.00014 -0.00030 -0.00072 -0.00079 -0.00074 -0.00057 -0.00065 -0.00060 -0.00074 -0.00082 -0.00077 -0.00002 -0.00002 0.00001 -0.00013 -0.00013 -0.00010 0.00013 0.00013 0.00016 0.00060 0.00058 0.00057 0.00058 0.00056 0.00055 0.00045 0.00043 0.00042 0.00040 0.00057 0.00048 0.00065 0.00055 0.00072 3.46423 3.55421 2.36973 2.67554 2.80831 1.93178 2.66776 2.69273 2.70762 2.47750 2.78281 1.93435 2.95875 2.93556 2.93117 2.94507 2.93382 2.12103 2.09303 2.08981 2.08134 2.08996 2.08869 2.08292 2.09227 2.08795 2.09269 2.08451 2.09999 2.08581 2.07605 2.07672 2.08048 1.72260 2.03409 1.91677 2.00539 2.06262 2.11115 2.10607 1.99723 2.03280 1.96697 2.06312 1.89633 1.94965 1.89619 1.92649 1.88655 1.90734 1.95149 1.85021 1.91877 2.01381 1.86891 1.85795 1.94078 1.91412 1.93570 1.88050 1.89683 1.89447 1.91712 1.93826 1.93531 1.88941 1.89035 1.89208 1.96784 1.90705 1.94978 1.85924 1.89757 1.87812 2.12961 2.19901 1.95416 2.00493 2.11783 2.16001 1.90628 1.98759 1.88031 1.90702 1.88145 1.89827 1.90926 1.91195 1.83966 1.91771 1.94157 1.94198 3.12584 -0.04538 1.05546 -1.04757 -3.13859 -0.67649 -2.99556 -3.02331 1.05159 -0.94991 -0.74518 -2.95347 1.32822 -1.71227 2.10440 1.34206 -1.12446 0.07150 -3.04107 -2.98309 0.18752 0.30834 -2.80282 -2.92269 0.24934 -3.12288 -0.01361 1.09801 -1.03905 3.13712 -2.75678 1.38935 -0.71767 3.01079 -1.15628 0.90805 -1.14304 0.97307 3.03740 0.96226 3.07837 -1.14049 -1.04871 -3.12679 1.06415 3.09109 1.01301 -1.07924 1.00596 -1.07212 3.11882 3.03254 0.94304 -1.16184 -1.13874 3.05495 0.95007 0.93376 -1.15574 3.02257 -1.29389 2.92545 0.84929 2.93453 0.87068 -1.20548 0.83735 -1.22650 2.98053 2.41800 -0.75400 0.24799 -2.92401 -1.82243 1.28876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000018 0.008437 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.093210e-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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 13 15 12 5 8 26 6 12 13 13 14 27 8 9 10 11 12 16 17 18 19 20 21 22 23 24 25 28 29 30 31 32 33 1.8332 1.8808 1.254 1.4159 1.4861 1.0222 1.4118 1.425 1.4328 1.3111 1.4726 1.0236 1.5658 1.5534 1.5511 1.5585 1.5525 1.1224 1.1076 1.1059 1.1014 1.106 1.1053 1.1022 1.1072 1.1049 1.1074 1.1031 1.1113 1.1038 1.0986 1.0989 1.1009 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 5 5 8 6 6 12 3 4 4 14 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 4 1 1 4 6 6 6 28 28 29 1 1 1 31 31 32 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 8 26 26 12 13 13 13 14 27 27 9 10 11 10 11 11 7 12 16 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 8 8 4 5 5 28 29 30 29 30 30 31 32 33 32 33 33 98.6985 116.5369 109.8234 114.9081 118.1771 120.9583 120.6694 114.4206 116.4491 112.6805 118.1844 108.6534 111.712 108.6489 110.3798 108.0803 109.2797 111.8212 105.9968 109.9321 115.3863 107.0784 106.4596 111.1956 109.6694 110.9068 107.7436 108.6832 108.5489 109.8401 111.053 110.8835 108.2567 108.3101 108.4111 112.7575 109.2617 111.7086 106.5235 108.7225 107.613 122.0184 126.0069 111.951 114.8721 121.345 123.7586 109.217 113.8798 107.7252 109.2661 107.8055 108.769 109.3932 109.5455 105.408 109.8753 111.2408 111.2692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 13 13 13 8 26 5 5 5 26 26 26 12 12 13 13 6 6 13 13 6 6 12 12 3 3 4 4 4 27 27 27 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 16 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 13 13 15 15 15 5 5 8 8 8 8 8 8 6 6 6 6 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 4 5 31 32 33 13 13 7 12 16 7 12 16 14 27 14 27 2 8 2 8 1 5 1 5 1 4 28 29 30 28 29 30 3 12 16 3 12 16 3 12 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 4 2 4 2 179.2011 -2.5306 60.4935 -59.9996 -179.8093 -38.7821 -171.6597 -173.1715 60.3016 -54.375 -42.6432 -169.1701 76.1534 -98.2371 120.5354 76.7195 -64.5079 4.0477 -174.2808 -170.9241 10.7474 17.7 -160.521 -167.4689 14.31 -178.9053 -0.7951 62.8865 -59.5562 179.7189 -158.0732 79.4841 -41.2408 172.5112 -66.2511 52.0356 -65.4809 55.7567 174.0435 55.1477 176.3853 -65.328 -60.0455 -179.1065 61.0138 177.1392 58.0783 -61.8014 57.6799 -61.381 178.7393 173.7526 54.0335 -66.5691 -65.2378 175.043 54.4405 53.4928 -66.2263 173.1711 -74.1689 167.5828 48.628 168.1028 49.8544 -69.1004 47.9509 -70.2975 170.7477 138.5185 -43.2336 14.1815 -167.5705 -104.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,14,15,8,12,13,7,6,3,5,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.2,14.1/rA:33SO1NNN2NCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s1s4s5;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008162 0.000000 3.951183 3.511126 0.000000 2.714402 2.320810 2.792329 0.000000 2.664218 4.023282 1.385201 2.428554 0.000000 3.030347 2.723045 4.171282 1.411235 3.707138 0.000000 6.034585 2.922199 2.521367 3.878801 3.793640 5.029107 0.000000 4.513153 2.452518 1.504482 2.481737 2.441906 3.776876 1.571950 0.000000 6.877434 2.942167 3.853706 4.431658 4.959037 5.336261 1.537431 2.520185 0.000000 6.442011 3.062444 3.019859 4.312834 4.286241 5.303849 1.532394 2.551534 2.519144 0.000000 6.753169 4.431765 2.936814 5.008034 4.235215 6.291797 1.541663 2.533036 2.502523 2.518890 0.000000 4.059733 1.203743 2.460913 1.447525 2.856736 2.429284 2.602232 1.544598 3.065185 3.044423 3.932429 0.000000 1.763456 3.552384 2.313207 1.439141 1.304132 2.509097 4.274043 2.771563 5.174954 4.721663 5.056334 2.467198 0.000000 3.494935 3.275967 4.751734 2.431438 4.311419 1.494025 5.685052 4.605728 6.132303 5.559066 7.003223 3.221442 3.201002 0.000000 1.801414 6.313834 4.272924 4.141485 2.928185 4.720130 6.710226 5.299232 7.809439 7.046885 7.106374 5.257966 2.806222 4.973467 0.000000 4.629971 3.036125 2.190067 2.793819 2.787341 4.036454 2.193773 1.125257 2.676990 3.504625 2.783941 2.150802 3.051574 5.137654 5.466059 0.000000 6.942719 3.489383 4.153524 4.626468 5.119262 5.542613 2.202062 2.777698 1.092973 3.489761 2.763532 3.438788 5.322548 6.550540 7.896332 2.464907 0.000000 7.918641 3.796463 4.688423 5.469308 5.895163 6.337772 2.185159 3.493102 1.095239 2.768398 2.766035 4.063920 6.193455 7.030898 8.785857 3.700513 1.763844 0.000000 6.725162 2.211599 4.193177 4.094675 5.145567 4.749447 2.194132 2.782485 1.101916 2.779609 3.479511 2.721304 5.095503 5.482655 7.855261 3.033830 1.771087 1.759913 0.000000 7.527068 3.950249 3.982342 5.390109 5.300750 6.343685 2.186220 3.517061 2.823876 1.094023 2.739325 4.078012 5.804611 6.558776 8.069864 4.353284 3.825491 2.629759 3.198085 0.000000 6.080696 3.577900 2.647096 4.326629 3.854156 5.381242 2.190666 2.768150 3.485912 1.096539 2.833077 3.315293 4.440299 5.482323 6.455771 3.818339 4.354754 3.805498 3.767006 1.769625 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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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|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 0.74099 1.22743 0.97663 1.00847 1.07725 0.79731 1.79188 1.79739 1.80881 0.21153 0.21052 0.20932 0.62241 0.69407 0.83253 0.35824 0.52312 0.86917 1.13243 0.85920 0.97328 0.83840 1.27609 1.13412 1.00518 0.37424 0.22659 0.34369 1.15941 0.83083 0.84023 0.81967 0.85306 0.97739 1.18413 0.09487 0.19609 0.41383 1.15928 0.83092 0.82725 0.72990 0.95040 0.90427 1.18877 0.09851 0.08260 0.43721 1.15973 0.83032 0.88347 0.72565 0.87499 1.10615 0.93848 -0.04544 0.26277 0.28387 1.15950 0.83082 0.85473 0.77383 1.02698 0.97484 0.98753 0.21411 0.25919 0.17692 1.17437 0.81402 0.72820 0.46765 0.82675 0.86615 0.87737 0.02100 -0.07243 -0.05403 1.17438 0.81392 0.72613 0.66418 0.88116 0.81322 0.89089 0.07268 0.06330 0.16961 1.17421 0.81423 0.72201 0.71838 0.91207 0.91907 0.89669 0.21245 0.21600 0.18873 1.17420 0.81426 0.72184 0.71616 0.92705 0.93788 0.86636 0.21496 0.25189 0.14318 1.17423 0.81423 0.72439 0.71521 0.91822 0.88261 0.92228 0.24681 0.15507 0.22515 1.17451 0.81395 0.78908 0.24293 0.84257 0.91218 0.74024 0.02101 0.06583 0.14433 1.17428 0.81436 0.76668 0.43220 0.88494 0.83094 0.88275 0.02924 0.14986 0.23394 1.17428 0.81440 0.73465 0.69195 0.95045 0.92632 0.80627 0.22946 0.18581 0.11132 1.17420 0.81434 0.72833 0.80874 0.94821 0.83613 0.94883 0.20753 0.13454 0.23998 0.50771 0.24772 0.51681 0.27852 0.51486 0.27436 0.50657 0.21174 0.51535 0.27906 0.51256 0.25207 0.51084 0.23075 0.51796 0.27121 0.51263 0.25395 0.51612 0.26378 0.49856 0.20140 0.49884 0.20785 0.50957 0.22819 0.51311 0.26222 0.51120 0.26113 0.50524 0.21443 0.50484 0.21169 0.50584 0.24401 1.2614 2.6246 0.1358 2.9151 -86.8552 -100.1796 -99.5100 -3.9999 3.2175 -1.9288 8.6597 -4.6647 -3.9951 -3.9999 3.2175 -1.9288 -32.2925 22.3664 -36.8239 4.4880 15.5155 -1.9310 -20.3873 -3.8771 -3.1936 2.6332 -3536.8054 -1330.4118 -387.3621 57.1656 -8.0676 -48.4088 -15.1023 -12.0448 2.5434 -756.3162 -701.0838 -281.4519 22.7207 4.2642 -13.4127 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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,14,15,8,12,13,7,6,3,5,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.2,14.1/rA:33SO1NNN2NCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s1s4s5;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100903 0.000000 4.033917 3.539321 0.000000 2.761006 2.344788 2.694468 0.000000 2.753224 4.136786 1.415868 2.420648 0.000000 2.996800 2.763671 4.069056 1.411785 3.671540 0.000000 6.090863 3.002505 2.527809 3.872715 3.829791 5.060872 0.000000 4.540255 2.504352 1.486058 2.468820 2.468427 3.785252 1.565771 0.000000 6.883492 3.074875 3.864483 4.494815 4.989722 5.470931 1.553440 2.533918 0.000000 6.677406 3.142971 3.094614 4.327762 4.440234 5.338706 1.551132 2.579653 2.549005 0.000000 6.756599 4.525851 2.932830 4.990908 4.208323 6.308268 1.558468 2.537924 2.518869 2.535976 0.000000 4.103390 1.253977 2.426995 1.425031 2.905718 2.433891 2.635581 1.552519 3.148651 3.104571 3.966504 0.000000 1.833239 3.632276 2.293143 1.432790 1.311073 2.475304 4.282241 2.755409 5.180160 4.858837 5.015263 2.483253 0.000000 3.516431 3.523611 4.689611 2.452270 4.287171 1.472590 5.843629 4.694073 6.426928 5.760477 7.101700 3.361783 3.220280 0.000000 1.880790 6.446224 4.303308 4.168836 2.896389 4.752650 6.670668 5.214156 7.672745 7.318580 6.931955 5.286999 2.817984 5.160968 0.000000 4.513392 3.087506 2.145991 2.808406 2.723436 4.081599 2.177972 1.122369 2.664089 3.521412 2.781888 2.158116 2.939380 5.224848 5.121653 0.000000 6.843583 3.645563 4.128621 4.705824 5.080365 5.709345 2.210001 2.786196 1.107595 3.521408 2.750832 3.529691 5.262259 6.840939 7.560617 2.443309 0.000000 7.947933 3.940165 4.695239 5.534684 5.925251 6.484921 2.189213 3.501776 1.105890 2.770878 2.757954 4.152946 6.210505 7.354319 8.674618 3.689784 1.787832 0.000000 6.755782 2.346766 4.204553 4.175178 5.202980 4.914081 2.201662 2.787328 1.101385 2.818217 3.493833 2.808776 5.128690 5.847349 7.792883 3.006284 1.794815 1.791919 0.000000 7.761459 4.061154 4.046879 5.419481 5.436593 6.410069 2.189439 3.533526 2.832335 1.105968 2.717386 4.153231 5.935933 6.813294 8.327934 4.348499 3.826749 2.602142 3.236079 0.000000 6.377591 3.633748 2.737364 4.309166 4.035168 5.359338 2.204408 2.793824 3.517576 1.105282 2.840738 3.351929 4.603321 5.590647 6.850609 3.837764 4.381466 3.809929 3.809015 1.791846 0.000000 6.645401 2.478335 3.577022 4.082418 4.763276 4.849719 2.199958 2.890019 2.759010 1.102224 3.503955 2.831342 4.897032 5.179946 7.542289 3.851611 3.801486 3.053208 2.577420 1.789973 1.790554 0.000000 6.728835 5.027633 2.760459 5.208004 4.019758 6.558768 2.233751 2.933314 3.502740 2.725484 1.107186 4.351915 5.021707 7.185948 6.691985 3.360137 3.823458 3.722247 4.380827 2.913914 2.590608 3.788515 0.000000 7.837040 5.146500 4.002226 5.943634 5.306504 7.204032 2.187631 3.490763 2.658360 2.851612 1.104904 4.797092 6.080240 7.982606 8.035123 3.706949 2.940474 2.434174 3.700504 2.591141 3.327695 3.809527 1.772717 0.000000 6.565992 4.916467 3.118221 5.083707 4.144626 6.431897 2.220787 2.708615 2.856349 3.511043 1.107403 4.216305 4.957390 7.383177 6.627295 2.499632 2.640101 3.241978 3.852071 3.783469 3.805206 4.379381 1.799811 1.785393 0.000000 4.757876 4.406459 1.022236 3.705659 2.007811 5.085965 2.689392 2.129065 4.119772 3.277562 2.519603 3.361745 3.151614 5.674265 4.666291 2.605962 4.332911 4.799654 4.681936 4.035917 2.825111 4.013635 2.063896 3.575719 2.674528 0.000000 2.811437 3.494545 4.685781 2.038477 4.093711 1.023617 5.719174 4.364474 6.001565 6.181203 6.897556 3.134135 2.805768 2.154114 4.665820 4.418073 6.073100 7.055858 5.447863 7.245473 6.249943 5.733179 7.206395 7.811058 6.876262 5.673177 0.000000 4.357138 3.145134 4.607213 2.748851 4.516936 2.110582 5.466931 4.557292 6.072875 5.122816 6.790996 3.221441 3.665940 1.103057 5.860547 5.275311 6.649237 6.897213 5.463374 6.117279 4.950518 4.440880 6.853152 7.586399 7.228532 5.559156 3.003480 0.000000 3.054031 4.315664 4.653286 2.799583 4.027433 2.174492 6.227763 4.993971 7.016172 6.137091 7.327134 3.896231 3.059093 1.111282 4.494939 5.534555 7.407591 7.953499 6.571174 7.206055 5.779945 5.702232 7.260362 8.274203 7.582496 5.564704 2.701932 1.805715 0.000000 4.151415 4.207858 5.759816 3.361851 5.315051 2.092008 6.783028 5.659850 7.215238 6.695182 8.098415 4.240890 4.168171 1.103755 5.885223 6.113849 7.602718 8.133633 6.527404 7.719482 6.595029 6.018019 8.239443 8.950692 8.359626 6.754866 2.397193 1.783144 1.800705 0.000000 2.473159 6.531604 4.077366 4.352007 2.763901 5.018491 6.576106 5.225053 7.745362 7.039093 6.777362 5.374002 2.978699 5.199755 1.098612 5.333566 7.760343 8.686307 7.910342 8.018204 6.425934 7.312110 6.377269 7.870298 6.604015 4.342191 5.137375 5.752284 4.414390 6.014713 0.000000 2.475484 6.489103 4.100494 4.343144 2.790146 5.137526 6.340636 4.938874 7.289421 7.176344 6.424813 5.274501 2.976378 5.781384 1.098944 4.662649 7.053060 8.271146 7.527054 8.131762 6.786059 7.513708 6.234922 7.510260 5.975400 4.320511 5.028044 6.425769 5.258544 6.555681 1.798760 0.000000 2.418628 7.360409 5.400112 5.035135 3.989283 5.407300 7.747788 6.268922 8.701938 8.397029 8.015686 6.245437 3.776554 5.730618 1.100948 6.126209 8.550161 9.721874 8.781981 9.416486 7.925937 8.580686 7.780105 9.117363 7.671667 5.761203 5.175102 6.535210 4.999097 6.309319 1.815330 1.815911 0.000000 0.8838725 0.3484415 0.2762605 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= 189 189 189 189 189 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 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= 8515 NPrTT= 41984 LenC2= 7818 LenP2D= 25336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.57D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1044.64487670611 -1044.45970329503 0.185173411084 -1044.89102761118 -0.431324316150 -1044.95609603494 -0.065068423769 -1045.03119915164 -0.075103116700 -1045.03518945759 -0.003990305948 -1045.03563555925 -0.000446101656 -1045.03573872307 -0.000103163818 -1045.03575676469 -0.000018041620 -1045.03592130606 -0.000164541377 -1045.03592136716 -0.000000061098 -1045.03592164788 -0.000000280717 -1045.03592175374 -0.000000105862 -1045.03592180518 -0.000000051443 -1045.03592180754 -0.000000002358 -1045.03592180762 -0.000000000075 -1045.03592180766 -0.000000000045 -1045.03592180766 0.000000000003 -1045.03592181 18 1.041487196573e+03 -4.882515575703e+03 1.581790189442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96270099e-01 1.03259534e+00 5.34197140e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029087689 -0.027032876 -0.015018123 -0.027500138 -0.066346686 0.012260703 -0.021175213 -0.001238211 -0.013299927 -0.018479432 0.010687196 0.010500102 0.018831647 0.008339663 0.007165691 0.019008942 -0.006639226 0.006137594 0.006042198 -0.001381808 -0.005662338 -0.008802454 0.003831608 0.005323095 -0.001326278 -0.011117626 0.000509660 0.003075150 -0.005341503 0.007366991 -0.001593362 0.000850143 0.002073288 0.040977355 0.060004768 -0.018098648 -0.020258884 0.004363341 -0.005772908 -0.008977241 -0.010147068 0.001809428 -0.000555655 0.027870503 0.010443240 0.001165781 0.001804818 0.003748652 0.001060076 0.004390968 -0.008712338 -0.007314488 0.002559014 0.002501437 0.000532210 0.001311191 0.000269183 -0.008101888 0.001365684 0.000121189 0.002957661 0.004759865 0.002176785 -0.000071801 -0.002145297 -0.000555772 0.002231561 0.005302666 0.005240382 -0.004871639 -0.001903015 0.001181010 0.002334367 0.002293129 -0.008461880 0.002685374 -0.006027635 0.004476642 -0.006548788 -0.001065357 -0.002728289 0.000517357 0.000525483 -0.002949854 0.004063310 0.006630283 0.000515117 0.000883119 -0.000525310 -0.000959797 -0.001342182 -0.001950827 0.001668721 -0.001182222 -0.000751875 -0.001717233 0.002647868 -0.003276001 -0.001551804 0.066346686 0.013282378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.05267737470 -1045.05269739471 -0.000020020006 -1045.05269493612 0.000002458585 -1045.05269811539 -0.000003179264 -1045.05269826884 -0.000000153451 -1045.05269828179 -0.000000012954 -1045.05269828258 -0.000000000789 -1045.05269828265 -0.000000000066 -1045.05269828265 0.000000000003 -1045.05269828267 -0.000000000022 -1045.05269828 10 1.040873009269e+03 -4.858073221114e+03 1.570016528948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -88.104240 -18.747325 -14.076491 -14.033849 -14.027544 -14.027498 -10.009085 -9.989205 -9.951512 -9.925703 -9.924119 -9.918541 -9.891967 -9.874547 -9.871951 -7.705266 -5.728838 -5.723426 -5.714234 -0.975484 -0.934276 -0.906061 -0.792512 -0.766250 -0.738572 -0.707465 -0.650319 -0.625350 -0.618621 -0.610766 -0.602767 -0.561187 -0.522902 -0.490913 -0.482731 -0.458451 -0.448847 -0.428792 -0.412970 -0.395704 -0.389993 -0.383483 -0.380782 -0.373488 -0.364177 -0.355825 -0.351094 -0.348370 -0.337070 -0.336217 -0.326882 -0.311936 -0.305585 -0.295835 -0.287953 -0.285932 -0.263026 -0.240215 -0.224224 -0.210404 -0.191143 -0.168518 -0.056338 -0.011023 -0.003856 0.009762 0.057147 0.066112 0.086743 0.097945 0.104979 0.114702 0.116884 0.122668 0.124201 0.127047 0.137881 0.141289 0.150269 0.156237 0.158913 0.165173 0.167551 0.173309 0.175783 0.182181 0.187849 0.191049 0.197445 0.203178 0.220939 0.222254 0.229161 0.238136 0.245258 0.253689 0.261200 0.265284 0.273951 0.279155 0.290717 0.296874 0.308274 0.313733 0.325897 0.330206 0.343396 0.353291 0.365005 0.371385 0.381904 0.385325 0.398760 0.416695 0.425095 0.442887 0.456659 0.458061 0.474037 0.496033 0.509907 0.521002 0.525433 0.529058 0.541014 0.564687 0.572987 0.580425 0.604195 0.605197 0.634853 0.645825 0.669512 0.697631 0.716430 0.747660 0.760332 0.769783 0.809121 0.841367 0.846475 0.886198 0.891627 0.900493 0.905991 0.935517 0.964339 0.968574 0.977953 0.999565 1.022032 1.030424 1.044335 1.074065 1.079077 1.081381 1.092403 1.103982 1.107354 1.109107 1.139790 1.166492 1.175004 1.187099 1.196905 1.212639 1.261331 1.287386 1.297564 1.349140 1.390772 1.426717 1.443792 1.561014 1.724280 5.126112 5.131030 5.219880 7.415049 22.405417 22.455567 22.534355 22.547020 22.551746 22.634841 22.649867 22.660120 22.684469 31.430137 31.468283 31.492385 31.542614 41.564150 191.668273 121.096174 29.116697 22.046302 22.047803 22.050103 22.047082 15.956664 15.956337 15.957270 15.956287 15.960871 15.958425 15.956338 15.956035 15.956152 18.392737 17.452399 17.460707 17.473524 2.166466 2.286910 2.096566 1.861956 1.905573 1.645421 1.872021 1.571628 1.642076 1.373566 1.344075 1.606370 1.994412 1.460725 1.713479 1.511390 1.289458 1.457978 1.408639 1.229456 1.211275 1.115920 1.249770 1.088789 1.184310 1.428226 1.776996 1.197661 1.279378 1.451758 1.207388 1.208664 1.161676 1.876376 1.376895 1.307161 1.287491 1.811163 1.964491 1.920078 2.343092 1.822761 1.929113 2.140654 1.968992 2.103536 2.464635 2.069742 1.571171 1.396570 1.715124 1.447673 1.380614 1.262894 1.365642 1.358606 1.557723 1.190420 1.219439 1.146910 1.170731 1.121722 1.157922 1.080838 1.056975 1.363136 1.267016 1.016787 1.862534 1.636637 1.336527 1.631230 1.734578 1.561686 1.570133 1.408339 1.417718 1.759043 1.449656 1.830183 1.355642 1.444348 1.660257 1.410264 1.730870 1.811908 1.710549 1.801166 2.146129 2.216732 1.811523 2.167881 1.342742 1.994807 2.483987 2.536757 1.840094 2.319848 2.218622 2.245209 2.508022 2.223725 2.515545 2.488182 2.527232 2.295411 2.299030 2.194021 2.344540 2.353075 2.138870 2.269980 2.317920 2.213119 2.195822 2.318591 2.362781 2.504588 2.373111 2.664815 2.697547 2.728103 2.871571 2.865291 2.980644 2.981063 2.920180 3.065548 2.923119 3.122611 2.904026 2.829029 2.837991 2.750922 2.596764 2.825562 2.628838 2.642743 2.651811 2.659820 2.636264 2.690911 2.688265 2.819543 2.623770 2.668433 2.770479 2.919628 2.823763 2.766226 3.441531 4.017993 3.722952 3.704569 3.706337 5.217229 13.853168 13.869542 13.876604 29.766632 57.405083 57.406984 57.394062 57.393190 57.400546 57.398011 57.399013 57.398859 57.377981 80.089292 80.079245 80.064747 80.048458 105.843298 495.232390 1.040873009269D+03 PT2832.900S 2017-09-20T14:58:17.000+02:00 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 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.242906 -0.163220 -0.369531 -0.209120 -0.019993 -0.258451 0.350952 -0.269467 -0.773849 -0.767767 -0.778209 0.253368 -0.199200 -0.624902 -0.840833 0.244567 0.204669 0.210781 0.281692 0.205592 0.235370 0.258410 0.210828 0.233420 0.220101 0.300037 0.293308 0.262247 0.224676 0.227666 0.280328 0.283466 0.250154 0.00000 -14.02750 -10.00909 -9.98921 -9.95151 -9.92570 -9.92412 -9.91854 -9.89197 -9.87455 -9.87195 -7.70527 -5.72884 -5.72343 -5.71423 -0.97548 -0.93428 -0.90606 -0.79251 -0.76625 -0.73857 -0.70746 -0.65032 -0.62535 -0.61862 -0.61077 -0.60277 -0.56119 -0.52290 -0.49091 -0.48273 -0.45845 -0.44885 -0.42879 -0.41297 -0.39570 -0.38999 -0.38348 -0.38078 -0.37349 -0.36418 -0.35583 -0.35109 -0.34837 -0.33707 -0.33622 -0.32688 -0.31194 -0.30558 -0.29584 -0.28795 -0.28593 -0.26303 -0.24022 -0.22422 -0.21040 -0.19114 -0.16852 -0.05634 -0.01102 -0.00386 0.00976 0.05715 0.06611 0.08674 0.09794 0.10498 0.11470 0.11688 0.12267 0.12420 0.12705 0.13788 0.14129 0.15027 0.15624 0.15891 0.16517 0.16755 0.17331 0.17578 0.18218 0.18785 0.19105 0.19744 0.20318 0.22094 0.22225 0.22916 0.23814 0.24526 0.25369 0.26120 0.26528 0.27395 0.27915 0.29072 0.29687 0.30827 0.31373 0.32590 0.33021 0.34340 0.35329 0.36500 0.37139 0.38190 0.38533 0.39876 0.41670 0.42509 0.44289 0.45666 0.45806 0.47404 0.49603 0.50991 0.52100 0.52543 0.52906 0.54101 0.56469 0.57299 0.58042 0.60419 0.60520 0.63485 0.64583 0.66951 0.69763 0.71643 0.74766 0.76033 0.76978 0.80912 0.84137 0.84648 0.88620 0.89163 0.90049 0.90599 0.93552 0.96434 0.96857 0.97795 0.99956 1.02203 1.03042 1.04433 1.07407 1.07908 1.08138 1.09240 1.10398 1.10735 1.10911 1.13979 1.16649 1.17500 1.18710 1.19691 1.21264 1.26133 1.28739 1.29756 1.34914 1.39077 1.42672 1.44379 1.56101 1.72428 5.12611 5.13103 5.21988 7.41505 22.40542 22.45557 22.53436 22.54702 22.55175 22.63484 22.64987 22.66012 22.68447 31.43014 31.46828 31.49238 31.54261 41.56415 191.66827 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 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 -88.10424 -18.74732 -14.07649 -14.03385 -14.02754 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|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 0.74105 1.22734 0.97790 1.00778 1.08467 0.82618 1.79096 1.79385 1.81031 0.21208 0.21144 0.20945 0.60372 0.64286 0.84637 0.40405 0.47611 0.92842 1.13252 0.85914 0.97595 0.85830 1.26114 1.10434 1.01069 0.39414 0.24737 0.36611 1.15934 0.83097 0.83197 0.79989 0.84969 1.02375 1.15734 0.10996 0.26795 0.37646 1.15924 0.83099 0.82516 0.71514 0.95299 0.90757 1.19496 0.07057 0.08678 0.43687 1.15986 0.83020 0.89108 0.76339 0.85284 1.10417 0.92224 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0.19311 0.49640 0.19830 0.51130 0.23492 0.50990 0.26811 0.51058 0.26834 0.50497 0.20992 0.50531 0.21569 0.50586 0.25312 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 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.205446 -0.209695 -0.407318 -0.180268 -0.012716 -0.292542 0.303001 -0.207826 -0.744772 -0.741638 -0.759773 0.258248 -0.179447 -0.589273 -0.809016 0.235405 0.198083 0.204979 0.278143 0.199612 0.222388 0.260740 0.205435 0.230261 0.219165 0.306075 0.305305 0.253781 0.221991 0.221083 0.285117 0.279000 0.241025 0.00000 4.74417967e-01 1.09724111e+00 -1.31935047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2059 2.7889 -0.3353 3.0569 -87.8668 -99.8036 -99.2099 -5.5579 0.0765 -1.6332 7.7600 -4.1768 -3.5831 -5.5579 0.0765 -1.6332 -44.9025 27.8828 -47.5583 10.0221 16.3366 -13.2278 -21.0991 -2.0978 -8.3759 -1.9474 -3617.2845 -1374.2705 -419.2369 59.7436 -33.3322 -47.5459 18.8935 -13.2637 31.9456 -762.2198 -721.7306 -277.8868 14.5375 -9.2503 -16.4073 0 -1045.0526983 4.011E-9 2.251E-5 5.7693513,-3.1053677,-2.6639836,-4.1321879,0.0568716,-1.2142288 C01 [X(C9H18N4O1S1)] 0.474418 1.0972411 -0.131935 @ -0.000035014 0.000005169 0.000000199 -0.000039969 0.000022257 0.000003978 0.000056035 0.000018278 -0.000024272 -0.000070425 0.000044512 0.000022955 -0.000058286 -0.000014211 0.000050266 -0.000003658 0.000024541 -0.000013930 -0.000005989 -0.000003504 0.000019183 -0.000044509 0.000013999 0.000041053 0.000039509 0.000010008 0.000010824 0.000015684 0.000004023 -0.000041127 0.000013407 -0.000002780 0.000011913 0.000054819 -0.000034510 -0.000050980 0.000062101 0.000009138 -0.000023336 -0.000019441 -0.000043378 0.000004619 -0.000007672 0.000029101 0.000029252 -0.000003477 -0.000014213 -0.000020333 0.000001967 0.000002300 -0.000006092 -0.000006610 -0.000007596 0.000007853 0.000007241 -0.000022479 -0.000010550 -0.000009427 -0.000003968 0.000004637 0.000007022 -0.000003924 0.000011185 0.000006536 -0.000020432 -0.000000381 0.000011755 -0.000005124 0.000014891 -0.000002064 0.000005965 -0.000004852 -0.000008274 0.000015786 -0.000015026 0.000000319 -0.000001886 -0.000005621 0.000017828 -0.000005795 -0.000019939 0.000004743 -0.000014269 0.000001594 0.000003233 -0.000005668 0.000000315 0.000015052 0.000000383 0.000004307 -0.000002678 -0.000002712 -0.000000993 -0.000004421 0.000004120 -0.000000192 0.000004661 -0.000003131 -0.000001398 212.1874999999999 AuxInfo=1/0/N:9,10,11,14,15,8,12,13,7,6,3,5,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.2,14.1/rA:33SO1NNN2NCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s1s4s5;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000180614 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1874999999999 0 1 AuxInfo=1/0/N:9,10,11,14,15,8,12,13,7,6,3,5,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.2,14.1/rA:33SO1NNN2NCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s1s4s5;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30714.inp" -scrdir="/scratch/" chk=000180614-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 000180614 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000111 0.000036 0.040846 0.014096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.179501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.1310255127 194 444 194 62 62 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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,14,15,8,12,13,7,6,3,5,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.2,14.1/rA:33SO1NNN2NCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s1s4s5;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100903 0.000000 4.033916 3.539321 0.000000 2.761005 2.344788 2.694468 0.000000 2.753224 4.136786 1.415867 2.420647 0.000000 2.996799 2.763671 4.069056 1.411785 3.671540 0.000000 6.090862 3.002505 2.527809 3.872715 3.829791 5.060873 0.000000 4.540254 2.504352 1.486058 2.468820 2.468427 3.785252 1.565771 0.000000 6.883491 3.074874 3.864483 4.494814 4.989721 5.470931 1.553440 2.533918 0.000000 6.677405 3.142970 3.094615 4.327762 4.440234 5.338706 1.551131 2.579653 2.549005 0.000000 6.756598 4.525850 2.932830 4.990908 4.208323 6.308268 1.558467 2.537924 2.518869 2.535976 0.000000 4.103389 1.253977 2.426995 1.425031 2.905718 2.433891 2.635582 1.552520 3.148652 3.104571 3.966504 0.000000 1.833238 3.632276 2.293143 1.432790 1.311073 2.475304 4.282241 2.755409 5.180160 4.858838 5.015263 2.483253 0.000000 3.516431 3.523612 4.689611 2.452270 4.287171 1.472591 5.843629 4.694074 6.426928 5.760477 7.101700 3.361783 3.220281 0.000000 1.880790 6.446223 4.303307 4.168836 2.896389 4.752650 6.670667 5.214156 7.672744 7.318579 6.931955 5.286998 2.817983 5.160967 0.000000 4.513392 3.087506 2.145991 2.808406 2.723436 4.081599 2.177973 1.122369 2.664089 3.521413 2.781889 2.158117 2.939380 5.224848 5.121653 0.000000 6.843583 3.645562 4.128621 4.705824 5.080364 5.709345 2.210002 2.786196 1.107595 3.521408 2.750832 3.529691 5.262260 6.840939 7.560616 2.443309 0.000000 7.947932 3.940164 4.695238 5.534684 5.925251 6.484921 2.189213 3.501776 1.105890 2.770878 2.757954 4.152946 6.210505 7.354320 8.674617 3.689784 1.787832 0.000000 6.755781 2.346765 4.204553 4.175178 5.202979 4.914081 2.201662 2.787328 1.101385 2.818216 3.493833 2.808776 5.128690 5.847349 7.792882 3.006284 1.794814 1.791919 0.000000 7.761458 4.061154 4.046880 5.419481 5.436593 6.410069 2.189439 3.533526 2.832335 1.105968 2.717385 4.153232 5.935934 6.813294 8.327933 4.348500 3.826749 2.602141 3.236080 0.000000 6.377591 3.633748 2.737364 4.309167 4.035169 5.359339 2.204408 2.793824 3.517575 1.105282 2.840737 3.351930 4.603322 5.590648 6.850609 3.837765 4.381466 3.809928 3.809015 1.791846 0.000000 6.645401 2.478335 3.577023 4.082419 4.763277 4.849720 2.199958 2.890020 2.759010 1.102224 3.503955 2.831343 4.897032 5.179947 7.542289 3.851612 3.801485 3.053208 2.577419 1.789973 1.790555 0.000000 6.728835 5.027633 2.760459 5.208004 4.019758 6.558769 2.233751 2.933314 3.502740 2.725484 1.107186 4.351916 5.021707 7.185948 6.691985 3.360138 3.823458 3.722247 4.380827 2.913914 2.590608 3.788515 0.000000 7.837039 5.146499 4.002226 5.943633 5.306503 7.204032 2.187630 3.490762 2.658360 2.851612 1.104904 4.797092 6.080240 7.982605 8.035122 3.706950 2.940474 2.434174 3.700504 2.591140 3.327693 3.809526 1.772717 0.000000 6.565992 4.916466 3.118221 5.083707 4.144626 6.431897 2.220787 2.708615 2.856348 3.511042 1.107402 4.216305 4.957390 7.383177 6.627295 2.499632 2.640101 3.241977 3.852070 3.783468 3.805205 4.379381 1.799811 1.785393 0.000000 4.757876 4.406459 1.022236 3.705659 2.007811 5.085965 2.689392 2.129064 4.119771 3.277562 2.519603 3.361745 3.151614 5.674264 4.666290 2.605962 4.332911 4.799654 4.681936 4.035917 2.825111 4.013635 2.063896 3.575718 2.674528 0.000000 2.811437 3.494545 4.685781 2.038477 4.093711 1.023617 5.719174 4.364474 6.001565 6.181203 6.897556 3.134134 2.805768 2.154114 4.665820 4.418073 6.073100 7.055858 5.447863 7.245473 6.249944 5.733179 7.206395 7.811058 6.876262 5.673177 0.000000 4.357137 3.145135 4.607213 2.748852 4.516936 2.110583 5.466931 4.557292 6.072875 5.122815 6.790996 3.221441 3.665940 1.103057 5.860547 5.275312 6.649237 6.897213 5.463374 6.117279 4.950518 4.440881 6.853152 7.586399 7.228532 5.559156 3.003480 0.000000 3.054030 4.315665 4.653285 2.799583 4.027433 2.174492 6.227763 4.993971 7.016172 6.137091 7.327134 3.896231 3.059093 1.111282 4.494938 5.534555 7.407591 7.953498 6.571174 7.206055 5.779945 5.702233 7.260362 8.274202 7.582495 5.564703 2.701932 1.805715 0.000000 4.151415 4.207859 5.759816 3.361851 5.315051 2.092008 6.783028 5.659850 7.215238 6.695182 8.098415 4.240890 4.168171 1.103755 5.885223 6.113849 7.602718 8.133634 6.527404 7.719483 6.595029 6.018019 8.239444 8.950692 8.359626 6.754866 2.397193 1.783144 1.800705 0.000000 2.473159 6.531604 4.077365 4.352007 2.763900 5.018491 6.576106 5.225053 7.745361 7.039093 6.777362 5.374002 2.978698 5.199754 1.098613 5.333566 7.760343 8.686307 7.910341 8.018203 6.425934 7.312110 6.377269 7.870298 6.604015 4.342191 5.137375 5.752283 4.414389 6.014712 0.000000 2.475484 6.489103 4.100493 4.343144 2.790146 5.137527 6.340636 4.938873 7.289420 7.176343 6.424813 5.274501 2.976378 5.781385 1.098944 4.662649 7.053060 8.271146 7.527053 8.131762 6.786059 7.513708 6.234922 7.510260 5.975400 4.320511 5.028045 6.425769 5.258544 6.555681 1.798760 0.000000 2.418628 7.360409 5.400112 5.035135 3.989283 5.407300 7.747788 6.268922 8.701937 8.397029 8.015686 6.245437 3.776553 5.730618 1.100948 6.126209 8.550161 9.721873 8.781980 9.416486 7.925938 8.580686 7.780105 9.117362 7.671667 5.761203 5.175102 6.535210 4.999097 6.309319 1.815330 1.815911 0.000000 C9H18N4OS 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 0 212.1874999999999 AuxInfo=1/0/N:9,10,11,14,15,8,12,13,7,6,3,5,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.2,14.1/rA:33SO1NNN2NCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s3s7;s7;s7;s7;s2s4s8;s1s4s5;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8838726 0.3484415 0.2762605 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= 8515 NPrTT= 41984 LenC2= 7818 LenP2D= 25336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.57D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1044.66080662260 -1044.06212674868 0.598679873914 -1044.70229955844 -0.640172809757 -1045.01956152522 -0.317261966781 -1045.01530815544 0.004253369780 -1045.03859184668 -0.023283691244 -1045.05252085565 -0.013929008964 -1045.05267569171 -0.000154836060 -1045.05270263082 -0.000026939109 -1045.05270473131 -0.000002100491 -1045.05271213560 -0.000007404294 -1045.05271233681 -0.000000201206 -1045.05271229087 0.000000045933 -1045.05271238356 -0.000000092686 -1045.05271239675 -0.000000013193 -1045.05271239707 -0.000000000320 -1045.05271239711 -0.000000000038 -1045.05271239711 0.000000000000 -1045.05271240 18 1.040872893058e+03 -4.858072887717e+03 1.570016256749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615116. 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= 18915 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= 8.18D-15 1.00D-09 XBig12= 2.63D+02 7.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.18D-15 1.00D-09 XBig12= 1.71D+02 2.63D+00. 99 vectors produced by pass 2 Test12= 8.18D-15 1.00D-09 XBig12= 4.79D-01 7.26D-02. 99 vectors produced by pass 3 Test12= 8.18D-15 1.00D-09 XBig12= 1.67D-04 1.03D-03. 56 vectors produced by pass 4 Test12= 8.18D-15 1.00D-09 XBig12= 1.25D-08 1.15D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.00D-09 XBig12= 1.41D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.00D-09 XBig12= 4.05D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.197 5.617 150.125 3.333 -4.738 103.117 308.350 9.819 288.264 18.986 -30.020 177.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989S 2017-09-20T15:06:47.000+02:00 -88.10425 -18.74733 -14.07650 -14.03385 -14.02755 -14.02750 -10.00909 -9.98921 -9.95152 -9.92570 -9.92411 -9.91854 -9.89197 -9.87455 -9.87195 -7.70528 -5.72885 -5.72344 -5.71424 -0.97549 -0.93428 -0.90606 -0.79252 -0.76625 -0.73857 -0.70747 -0.65032 -0.62535 -0.61862 -0.61076 -0.60277 -0.56119 -0.52290 -0.49092 -0.48273 -0.45845 -0.44885 -0.42879 -0.41297 -0.39571 -0.38999 -0.38348 -0.38078 -0.37349 -0.36418 -0.35583 -0.35110 -0.34837 -0.33707 -0.33622 -0.32688 -0.31194 -0.30559 -0.29584 -0.28795 -0.28593 -0.26303 -0.24022 -0.22423 -0.21041 -0.19115 -0.16852 -0.05634 -0.01103 -0.00386 0.00976 0.05714 0.06611 0.08675 0.09795 0.10499 0.11471 0.11689 0.12267 0.12420 0.12705 0.13788 0.14130 0.15026 0.15623 0.15891 0.16518 0.16756 0.17332 0.17578 0.18220 0.18785 0.19104 0.19744 0.20318 0.22094 0.22226 0.22916 0.23814 0.24526 0.25369 0.26120 0.26530 0.27396 0.27915 0.29072 0.29687 0.30828 0.31373 0.32590 0.33019 0.34339 0.35328 0.36501 0.37137 0.38190 0.38532 0.39875 0.41669 0.42508 0.44289 0.45665 0.45805 0.47404 0.49602 0.50989 0.52099 0.52544 0.52905 0.54103 0.56468 0.57298 0.58043 0.60417 0.60518 0.63483 0.64583 0.66952 0.69760 0.71644 0.74766 0.76033 0.76977 0.80911 0.84141 0.84648 0.88619 0.89161 0.90049 0.90600 0.93551 0.96434 0.96857 0.97796 0.99957 1.02204 1.03042 1.04434 1.07407 1.07908 1.08138 1.09241 1.10398 1.10736 1.10910 1.13979 1.16649 1.17500 1.18710 1.19691 1.21264 1.26133 1.28739 1.29756 1.34914 1.39079 1.42670 1.44379 1.56100 1.72429 5.12611 5.13102 5.21987 7.41504 22.40541 22.45556 22.53435 22.54702 22.55175 22.63484 22.64987 22.66012 22.68447 31.43013 31.46828 31.49238 31.54261 41.56415 191.66826 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 S O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.205475 -0.209706 -0.407252 -0.180239 -0.012707 -0.292527 0.303231 -0.208108 -0.744850 -0.741652 -0.759796 0.258295 -0.179561 -0.589245 -0.809001 0.235428 0.198100 0.204996 0.278150 0.199597 0.222369 0.260736 0.205429 0.230267 0.219189 0.306091 0.305308 0.253777 0.221987 0.221074 0.285120 0.279000 0.241025 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 S O N N N N C C C C C C C C C 0.205475 -0.209706 -0.101161 -0.180239 -0.012707 0.012780 0.303231 0.027321 -0.063604 -0.058949 -0.104911 0.258295 -0.179561 0.107593 -0.003856 0.00000 -4.82707317e-01 -1.09917658e+00 -7.26427455e-02 1.94197187e+02 5.61670822e+00 1.50125134e+02 3.33293985e+00 -4.73793704e+00 1.03116990e+02 -0.0022 0.0002 0.0010 3.5081 8.1910 11.7837 46.9767 52.4119 58.7569 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 46.8922 52.3914 58.7494 98.1126 102.0019 130.8601 135.6830 148.1121 169.7900 195.5450 205.1962 234.8806 243.9995 254.8691 256.9223 270.8354 290.0163 306.7459 321.1122 357.4280 368.1912 388.9478 415.8555 437.2836 462.1824 506.2006 527.5397 581.8370 594.3962 650.9290 655.0937 660.7974 776.6086 797.6285 898.8336 916.1039 928.3703 931.3889 949.9632 982.8075 987.9142 996.0429 1013.6157 1031.1079 1068.1662 1092.3387 1116.9388 1121.3789 1167.3869 1195.8027 1204.7437 1225.5741 1253.5891 1262.3113 1298.5032 1311.6401 1342.8067 1371.8362 1375.5204 1402.0684 1428.7915 1430.8812 1432.3093 1452.2649 1454.9951 1457.2044 1461.4925 1464.8433 1477.7440 1483.8591 1491.3028 1498.0984 1508.4976 1569.7727 1638.4269 2830.4289 2941.2036 2962.3491 2973.9416 2983.4104 3024.1656 3051.9707 3052.5760 3061.4344 3068.6886 3074.4354 3098.8689 3102.3321 3107.6863 3151.5664 3155.9162 3515.1454 3535.6517 3.4184 4.3636 3.6662 3.1608 3.5966 1.3412 2.5379 2.9384 1.1641 2.2018 1.5083 2.1201 3.2477 1.5545 1.2269 1.5364 3.8067 2.1405 2.6730 3.6836 3.1205 3.8457 3.9851 3.0413 3.3925 4.1692 3.7476 7.1254 3.5275 3.9585 2.5955 4.4138 3.3149 6.1713 3.0534 4.4981 1.7255 1.6024 1.2341 1.1932 2.1609 1.3929 1.6179 1.4920 2.9463 5.6777 1.3382 2.8757 2.1572 4.1642 2.5851 2.7525 5.6203 3.5158 1.3642 1.6216 1.1371 1.1961 1.1953 1.2137 1.1514 1.2762 1.0532 1.0585 1.1697 1.0578 1.0482 1.0548 1.0578 1.0567 1.0495 1.0791 1.0614 5.3747 10.3000 1.0790 1.0454 1.0361 1.0375 1.0368 1.0278 1.0878 1.0995 1.0984 1.0989 1.0981 1.1011 1.0991 1.0983 1.1046 1.1059 1.0774 1.0765 0.0044 0.0071 0.0075 0.0179 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