Gaussian 09 GINC-KIMIK2025 CBGUSER 000198872 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10849999999994 0 1 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1;s3;s3;s5;s5;s6;s2s4s6;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-620.inp" -scrdir="/scratch/" chk=000198872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 3 4 10 5 6 10 7 8 9 10 11 14 12 15 16 17 18 13 19 13 20 21 1.4319 1.3555 1.2095 1.4373 1.3222 1.3748 1.4046 1.4052 1.4632 1.5634 1.3968 1.09 1.3962 1.0936 1.0992 1.1122 1.1051 1.3995 1.0914 1.3994 1.0918 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 1 3 3 7 3 3 9 5 5 11 5 5 12 6 6 6 16 16 17 2 2 4 7 7 13 8 8 13 11 11 12 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 6 10 7 8 8 9 10 10 11 14 14 12 15 15 16 17 18 17 18 18 4 6 6 13 19 19 13 20 20 12 21 21 108.6296 115.1858 109.316 135.4933 111.8753 119.6815 118.6903 121.6274 129.9269 107.1735 122.896 118.5873 121.0311 120.3781 118.7245 120.4094 120.8655 113.9563 109.7664 111.2863 107.7034 108.3668 105.3463 132.333 124.6604 103.005 120.4499 119.5872 119.9623 120.3278 119.6017 120.0705 120.278 119.8576 119.864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 1 1 6 6 1 1 5 5 1 1 3 3 8 8 3 3 7 7 3 3 3 10 10 10 3 3 9 9 5 5 14 14 5 5 15 15 7 7 19 19 8 8 20 20 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 3 3 4 5 5 5 5 6 6 6 6 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 6 10 7 8 7 8 9 10 9 10 2 6 11 14 11 14 12 15 12 15 16 17 18 16 17 18 2 4 2 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 -179.0932 0.2242 -0.2759 -145.152 34.5172 35.7669 -144.564 -179.4041 -0.0913 -0.2852 179.0276 179.7435 0.2093 -179.4837 1.1892 0.8571 -178.47 179.6423 -0.617 -0.6952 179.0455 32.4775 153.3585 -90.4212 -146.7406 -25.8596 90.3607 -179.6475 -0.0662 -0.2751 179.3062 -0.4267 179.8675 178.9049 -0.8009 0.0999 -179.9589 -179.6396 0.3016 -0.1478 -179.9125 179.5569 -0.2078 0.3149 -179.9204 -179.626 0.1387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4176 LenP2D= 14750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.06D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00782 0.01139 0.01325 0.01547 0.01785 0.01948 0.02044 0.02086 0.02092 0.02096 0.02107 0.02117 0.02122 0.02180 0.02555 0.04897 0.07362 0.07749 0.14608 0.15897 0.15951 0.15999 0.16000 0.16004 0.16006 0.16059 0.17019 0.21953 0.22009 0.22577 0.23579 0.25038 0.25323 0.25726 0.27005 0.32453 0.33160 0.33811 0.34385 0.34617 0.34663 0.34731 0.34854 0.34968 0.37007 0.39212 0.40608 0.41411 0.41752 0.43226 0.45148 0.45820 0.45868 0.50171 0.59899 0.90919 RFO step: Lambda=-3.17213146D-08. 1 2 0.00120070 0.00000057 0.00000044 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.11111 2.58548 2.39226 2.66367 2.47404 2.67289 2.68474 2.68105 2.82450 2.86322 2.66403 2.06843 2.66241 2.06644 2.08361 2.08545 2.09232 2.67376 2.06910 2.67518 2.06870 2.06896 1.83646 2.01117 1.82980 2.44030 1.95242 2.09735 2.07588 2.10993 2.23732 1.95421 2.09113 2.07965 2.09928 2.10413 2.07958 2.08378 2.11982 1.96647 1.88017 1.92485 1.93588 1.89700 1.85643 2.26117 2.17048 1.85140 2.10133 2.08511 2.09667 2.10263 2.08489 2.09565 2.09308 2.09477 2.09532 3.10890 0.02033 -0.02958 -2.43873 0.69469 0.62339 -2.52638 -3.11023 -0.00381 0.10573 -3.07104 -3.13075 0.02793 -3.13168 0.02603 0.01824 -3.10723 -3.14031 -0.00382 -0.00695 3.12953 0.47111 2.61202 -1.65198 -2.63288 -0.49198 1.52722 -3.13899 -0.01336 -0.02926 3.09637 -0.01526 3.13981 3.11017 -0.01795 -0.00743 3.13845 3.13939 0.00208 0.00118 -3.13470 3.12921 -0.00667 0.01035 -3.13696 -3.13555 0.00033 -0.00001 -0.00004 0.00004 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00009 0.00006 0.00010 0.00009 0.00023 -0.00003 -0.00003 -0.00006 -0.00008 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00013 0.00033 0.00009 -0.00046 -0.00012 -0.00004 -0.00003 0.00007 0.00015 -0.00009 -0.00007 -0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00005 -0.00001 0.00006 0.00005 -0.00008 -0.00006 -0.00009 0.00010 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00048 0.00007 0.00002 0.00155 0.00149 0.00075 0.00070 0.00015 -0.00013 0.00089 0.00060 0.00008 -0.00010 0.00000 0.00000 0.00006 0.00006 0.00000 0.00005 -0.00006 -0.00001 -0.00129 -0.00120 -0.00126 -0.00098 -0.00090 -0.00095 -0.00001 0.00016 -0.00027 -0.00010 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00006 0.00002 -0.00006 0.00003 0.00002 0.00002 0.00002 0.00004 -0.00019 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00012 -0.00004 -0.00009 0.00000 0.00004 0.00000 -0.00004 -0.00011 0.00007 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00000 -0.00004 -0.00003 -0.00006 0.00005 0.00004 0.00005 -0.00006 0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00006 -0.00009 0.00038 0.00033 0.00019 0.00015 -0.00006 -0.00001 0.00011 0.00015 -0.00011 0.00008 -0.00006 -0.00006 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00007 -0.00005 -0.00004 0.00014 -0.00004 0.00018 0.00000 0.00003 0.00002 0.00002 0.00001 0.00007 0.00001 0.00006 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00004 0.00000 0.00002 -0.00045 -0.00003 0.00008 0.00003 0.00012 0.00025 -0.00001 -0.00001 -0.00001 -0.00028 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00009 0.00044 0.00006 -0.00055 -0.00011 0.00000 -0.00003 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00004 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00010 -0.00005 -0.00002 -0.00015 0.00017 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00055 0.00013 -0.00006 0.00193 0.00182 0.00095 0.00085 0.00009 -0.00015 0.00100 0.00075 -0.00003 -0.00002 -0.00006 -0.00006 0.00004 0.00005 0.00001 0.00007 -0.00009 -0.00003 -0.00130 -0.00120 -0.00125 -0.00104 -0.00094 -0.00099 0.00013 0.00012 -0.00009 -0.00010 0.00000 -0.00002 -0.00001 -0.00002 0.00010 0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00006 -0.00004 0.00001 0.00003 3.11066 2.58545 2.39234 2.66370 2.47416 2.67314 2.68474 2.68104 2.82448 2.86294 2.66405 2.06844 2.66244 2.06645 2.08361 2.08544 2.09233 2.67379 2.06910 2.67518 2.06870 2.06896 1.83655 2.01162 1.82986 2.43975 1.95231 2.09735 2.07585 2.10996 2.23737 1.95419 2.09110 2.07963 2.09925 2.10419 2.07958 2.08378 2.11981 1.96648 1.88013 1.92485 1.93598 1.89696 1.85641 2.26102 2.17065 1.85138 2.10133 2.08512 2.09666 2.10260 2.08492 2.09566 2.09311 2.09475 2.09531 3.10835 0.02046 -0.02964 -2.43681 0.69651 0.62433 -2.52554 -3.11013 -0.00396 0.10673 -3.07029 -3.13079 0.02791 -3.13175 0.02597 0.01829 -3.10718 -3.14030 -0.00375 -0.00704 3.12950 0.46981 2.61081 -1.65323 -2.63392 -0.49292 1.52623 -3.13886 -0.01324 -0.02935 3.09627 -0.01526 3.13980 3.11017 -0.01797 -0.00732 3.13847 3.13942 0.00204 0.00119 -3.13471 3.12924 -0.00666 0.01029 -3.13700 -3.13553 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.003607 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.976489e-08 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 1 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 3 4 10 5 6 10 7 8 9 10 11 14 12 15 16 17 18 13 19 13 20 21 1.6463 1.3682 1.2659 1.4096 1.3092 1.4144 1.4207 1.4188 1.4947 1.5151 1.4097 1.0946 1.4089 1.0935 1.1026 1.1036 1.1072 1.4149 1.0949 1.4156 1.0947 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 5 1 3 3 7 3 3 9 5 5 11 5 5 12 6 6 6 16 16 17 2 2 4 7 7 13 8 8 13 11 11 12 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 6 10 7 8 8 9 10 10 11 14 14 12 15 15 16 17 18 17 18 18 4 6 6 13 19 19 13 20 20 12 21 21 105.2216 115.2318 104.8399 139.8191 111.8655 120.1693 118.9391 120.8899 128.1891 111.968 119.8131 119.1554 120.2802 120.5579 119.1512 119.3916 121.4565 112.6703 107.7261 110.2858 110.9177 108.6902 106.3656 129.5554 124.3596 106.0775 120.3975 119.4678 120.1302 120.4718 119.4556 120.0722 119.9248 120.0214 120.053 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 3 1 1 6 6 1 1 5 5 1 1 3 3 8 8 3 3 7 7 3 3 3 10 10 10 3 3 9 9 5 5 14 14 5 5 15 15 7 7 19 19 8 8 20 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 3 3 4 5 5 5 5 6 6 6 6 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 6 10 7 8 7 8 9 10 9 10 2 6 11 14 11 14 12 15 12 15 16 17 18 16 17 18 2 4 2 4 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 178.1271 1.1646 -1.6946 -139.7291 39.8026 35.7174 -144.751 -178.2028 -0.2183 6.0579 -175.9577 -179.379 1.6003 -179.4323 1.4913 1.0454 -178.0311 -179.9263 -0.2192 -0.3982 179.309 26.9928 149.6575 -94.6514 -150.8528 -28.1882 87.503 -179.8508 -0.7655 -1.6765 177.4088 -0.8741 179.8979 178.1997 -1.0283 -0.4255 179.8198 179.8736 0.1189 0.0676 -179.6049 179.2905 -0.382 0.5933 -179.7344 -179.6535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1;s3;s3;s5;s5;s6;s2s4s6;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448300 0.000000 1.431878 3.475192 0.000000 1.355523 2.364856 2.264460 0.000000 2.422379 4.889430 1.437349 3.579978 0.000000 2.247433 2.461226 1.322199 2.302550 2.554384 0.000000 3.644607 5.585853 2.457292 4.671513 1.404596 3.158074 0.000000 2.823425 5.815930 2.445355 4.125845 1.405183 3.684103 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 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 1.13279 0.85863 0.99647 0.92502 0.99877 1.01535 1.29579 0.19258 0.27262 0.42710 1.13242 0.85928 0.97008 0.82757 1.09494 1.21426 1.11116 0.22786 0.40407 0.39304 1.15932 0.83075 0.84992 0.72329 1.00768 0.92471 1.09826 0.09005 0.09151 0.36910 1.16013 0.82985 0.92737 0.78654 0.72547 1.06931 1.00400 0.00739 0.22852 0.33123 1.17434 0.81412 0.76649 0.29990 0.77698 0.95560 0.86320 -0.07181 -0.13959 0.13571 1.17440 0.81413 0.77159 0.35387 0.87722 0.90918 0.76466 0.02516 -0.02108 0.18379 1.17434 0.81406 0.75471 0.53106 0.93595 0.90632 0.79317 0.05606 0.15102 0.22323 1.17435 0.81406 0.75502 0.54819 0.93477 0.91390 0.78192 0.07589 0.15635 0.21023 1.17412 0.81438 0.72562 0.69691 0.96685 0.86041 0.93590 0.24172 0.11569 0.20866 1.17442 0.81409 0.79486 0.21776 0.89078 0.84661 0.82785 0.12227 0.11375 0.19296 1.17439 0.81412 0.75718 0.52306 0.92102 0.91966 0.77997 -0.00036 0.11017 0.21097 1.17439 0.81413 0.75808 0.51795 0.92378 0.91825 0.77666 -0.00184 0.09790 0.21397 1.17440 0.81414 0.75841 0.52637 0.95229 0.89288 0.77086 0.14842 0.00132 0.19374 0.51522 0.22609 0.50942 0.21078 0.50726 0.24306 0.49619 0.21115 0.50161 0.24389 0.51579 0.24149 0.51534 0.23847 0.51609 0.23958 -8.8039 3.2099 0.8385 9.4082 -92.2441 -69.0479 -75.6239 5.0854 0.9858 -4.2248 -13.2721 9.9241 3.3480 5.0854 0.9858 -4.2248 -159.1200 5.7954 2.8589 -10.5638 -0.9559 5.3923 13.4079 -1.4281 5.1991 7.2671 -2879.3340 -625.7771 -143.0855 -46.5951 3.2061 7.2951 -18.6647 7.7014 3.6571 -530.0580 -478.9779 -126.2794 -29.8973 9.1953 -6.1749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1;s3;s3;s5;s5;s6;s2s4s6;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535138 0.000000 1.646328 3.535384 0.000000 1.368178 2.425645 2.401061 0.000000 2.583733 4.922613 1.409552 3.677893 0.000000 2.351272 2.462379 1.309206 2.341645 2.553558 0.000000 3.807934 5.619464 2.453169 4.770843 1.420706 3.208653 0.000000 2.957423 5.879901 2.436190 4.238907 1.418752 3.681735 2.469994 0.000000 3.833883 2.983563 2.523423 3.751373 3.322618 1.494659 3.457598 4.566197 0.000000 2.305208 1.265928 2.343889 1.414434 3.751092 1.515150 4.584716 4.653320 2.604133 0.000000 4.935371 7.018637 3.732340 6.035085 2.440753 4.587980 1.409746 2.836001 4.754739 5.960713 0.000000 4.314274 7.226819 3.720094 5.624252 2.438271 4.928127 2.834454 1.408885 5.609094 6.012164 2.450388 0.000000 5.143855 7.722394 4.227453 6.396165 2.817954 5.298770 2.451097 2.451909 5.690616 6.568046 1.414895 1.415643 0.000000 4.135755 5.277515 2.695044 4.849698 2.187392 3.029806 1.094566 3.459978 2.962229 4.406418 2.180474 3.928723 3.445461 0.000000 2.627561 5.739335 2.652382 3.869326 2.175183 3.846344 3.453305 1.093511 4.927570 4.515298 3.929328 2.188305 3.451255 4.352903 0.000000 4.292700 3.993847 2.770559 4.477246 3.138473 2.172583 3.096995 4.285377 1.102601 3.499167 4.210479 5.145977 5.117599 2.733244 4.770545 0.000000 4.371634 2.596743 3.316757 3.980931 4.277254 2.110992 4.538809 5.415810 1.103571 2.659697 5.818879 6.524193 6.698610 4.061368 5.626707 1.817267 0.000000 4.361230 3.338382 3.088018 4.256453 3.769812 2.146495 3.571378 5.139259 1.107210 3.100696 4.844806 6.085686 5.968655 2.776107 5.623848 1.795569 1.769846 0.000000 5.888932 7.697321 4.617862 6.916989 3.433052 5.315910 2.169076 3.930905 5.255089 6.722952 1.094919 3.443599 2.180841 2.504941 5.024215 4.671217 6.320354 5.163358 0.000000 4.949870 8.032565 4.600888 6.273989 3.430251 5.831476 3.929152 2.167999 6.581966 6.804583 3.442912 1.094711 2.180719 5.023361 2.517940 6.110368 7.442065 7.122598 4.349269 0.000000 6.199158 8.813318 5.322290 7.472233 3.912799 6.382484 3.441431 3.442071 6.705181 7.662711 2.179612 2.180624 1.094845 4.348718 4.356801 6.068037 7.712322 6.944823 2.512294 2.512491 0.000000 2.0096243 0.4758252 0.4012460 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4165 LenP2D= 14667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.73D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.484551842401 -606.346419697463 0.138132144938 -606.579248632286 -0.232828934823 -604.678514593229 1.900734039056 -606.704642150261 -2.026127557031 -606.648313335851 0.056328814410 -606.771215065813 -0.122901729962 -606.812531069884 -0.041316004071 -606.812740740110 -0.000209670226 -606.815640750170 -0.002900010060 -606.815697414553 -0.000056664383 -606.815707456665 -0.000010042112 -606.815708642072 -0.000001185407 -606.815617950141 0.000090691931 -606.815618041420 -0.000000091279 -606.815617931222 0.000000110198 -606.815618068036 -0.000000136814 -606.815618109479 -0.000000041443 -606.815618111122 -0.000000001643 -606.815618111251 -0.000000000129 -606.815618111280 -0.000000000028 -606.815618111277 0.000000000002 -606.815618111 22 6.047275802957e+02 -2.901280140361e+03 9.468254377268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46371440e+00 1.26288117e+00 3.29884132e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020367174 -0.036202592 -0.008169881 0.073772527 0.027806562 0.006734521 -0.025839917 0.038957270 0.009654974 0.039743680 -0.034692103 -0.007652069 0.015853069 -0.002094543 -0.000816245 0.016358802 -0.014370574 -0.003759510 0.005666667 0.005332591 -0.001909119 0.006692194 -0.008354147 0.003022705 0.003982752 0.016037988 0.007997860 -0.084261844 0.006695030 0.000927143 -0.005164766 0.009658593 -0.002981507 -0.004948801 -0.009188493 0.003185961 -0.012913424 0.000951147 0.000333706 0.001717507 0.001453850 -0.001230371 0.000792888 0.000846164 -0.000042860 -0.004138983 0.000367206 0.000343562 -0.001761282 -0.004927266 -0.003696376 -0.000810221 0.001191747 -0.001767645 -0.000934878 0.001925802 -0.000956758 -0.000840040 -0.001572865 0.000728577 -0.002598755 0.000178634 0.000053332 0.084261844 0.018726076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -606.831039079358 -606.831103414125 -0.000064334767 -606.831091355620 0.000012058504 -606.831103386460 -0.000012030840 -606.831060362078 0.000043024382 -606.831055757230 0.000004604848 -606.831060512274 -0.000004755044 -606.831060514869 -0.000000002594 -606.831060712102 -0.000000197233 -606.831060731872 -0.000000019770 -606.831060732072 -0.000000000200 -606.831060732106 -0.000000000033 -606.831060732123 -0.000000000018 -606.831060732 13 6.040421994514e+02 -2.877951026979e+03 9.357784242127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.871468 -18.726362 -14.120905 -14.054456 -10.001191 -9.996656 -9.995111 -9.951528 -9.945974 -9.945385 -9.943478 -9.943155 -9.935574 -1.053658 -0.926995 -0.917203 -0.816714 -0.764154 -0.720557 -0.716348 -0.696842 -0.629051 -0.595781 -0.558649 -0.547947 -0.510002 -0.476776 -0.457674 -0.436787 -0.432815 -0.424468 -0.413526 -0.393611 -0.389754 -0.380211 -0.371136 -0.356834 -0.345864 -0.337696 -0.324811 -0.312627 -0.281940 -0.265723 -0.256002 -0.210409 -0.177490 -0.121590 -0.102136 -0.075356 -0.050474 0.023872 0.060055 0.063758 0.070072 0.084060 0.101460 0.105380 0.113649 0.125349 0.131306 0.134963 0.143313 0.157679 0.187541 0.190627 0.209236 0.220768 0.226957 0.232807 0.242181 0.251019 0.258393 0.275516 0.291949 0.301396 0.308491 0.310190 0.319877 0.328321 0.346642 0.349940 0.352690 0.356535 0.368183 0.380175 0.384244 0.391874 0.410040 0.423808 0.430202 0.441691 0.455335 0.465636 0.501069 0.526919 0.531695 0.540943 0.561510 0.571395 0.587949 0.600331 0.609325 0.624437 0.637421 0.664574 0.720239 0.753762 0.784139 0.797108 0.810698 0.838925 0.865768 0.870255 0.895235 0.924209 0.928485 0.937700 0.948462 0.996156 1.008563 1.043305 1.065203 1.090422 1.105326 1.152513 1.199829 1.255772 1.287739 1.347595 1.409715 1.453727 1.649667 1.693019 22.245483 22.346362 22.493891 22.518362 22.536649 22.585452 22.601980 22.634024 22.730034 31.418989 31.471622 41.435365 41.565455 29.116667 29.118081 22.043991 22.046813 15.955327 15.956381 15.955725 15.954746 15.954542 15.955876 15.955922 15.956134 15.955737 2.368612 2.624196 2.177998 1.591444 1.940352 2.053444 1.693223 1.561203 1.737081 1.505751 1.780834 1.576400 1.425699 1.329663 1.318401 1.731344 1.298390 1.414673 1.195111 1.300800 1.505583 1.711600 1.295368 1.528572 1.431478 2.309384 1.479949 1.935914 2.024970 1.147559 1.474925 2.355718 2.269519 1.986682 2.756616 1.400468 1.922196 2.227677 1.349054 1.739560 2.703427 1.407174 1.203671 1.211477 1.271850 1.213401 1.876465 1.508609 1.798761 1.383384 1.166730 1.135082 1.693398 1.241432 1.336086 1.589900 1.321339 1.373366 1.667922 1.349730 1.789115 2.002147 1.897534 1.499853 1.800367 1.599460 1.648314 1.554188 2.223848 1.739036 1.765248 1.914418 2.000766 1.847855 2.135365 1.752667 2.143783 1.799586 2.038970 1.862935 2.642981 2.296182 2.609423 2.258635 2.457023 2.128039 2.554696 2.648783 1.790843 2.070712 2.118403 2.773699 2.564971 2.481969 2.721308 2.571001 2.607858 2.511359 2.820701 2.850360 2.903310 2.928089 2.888286 2.877114 2.918140 2.792390 3.049839 2.837274 2.666207 2.706919 2.689670 2.543665 2.667290 2.701954 2.680834 3.846899 4.195645 2.995968 5.108661 5.133702 57.410837 57.420678 57.408479 57.405551 57.394338 57.389022 57.385720 57.396295 57.381272 80.070328 80.067468 105.845080 105.844573 6.040421994514D+02 PT1834.700S Fri Nov 3 03:21:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.115129 -0.234672 -0.144612 -0.069806 0.425055 0.147096 -0.339927 -0.364682 -0.740262 0.004657 -0.210172 -0.193276 -0.232818 0.258692 0.279798 0.249676 0.292651 0.254493 0.242726 0.246190 0.244321 0.00000 -9.99666 -9.99511 -9.95153 -9.94597 -9.94538 -9.94348 -9.94315 -9.93557 -1.05366 -0.92700 -0.91720 -0.81671 -0.76415 -0.72056 -0.71635 -0.69684 -0.62905 -0.59578 -0.55865 -0.54795 -0.51000 -0.47678 -0.45767 -0.43679 -0.43282 -0.42447 -0.41353 -0.39361 -0.38975 -0.38021 -0.37114 -0.35683 -0.34586 -0.33770 -0.32481 -0.31263 -0.28194 -0.26572 -0.25600 -0.21041 -0.17749 -0.12159 -0.10214 -0.07536 -0.05047 0.02387 0.06005 0.06376 0.07007 0.08406 0.10146 0.10538 0.11365 0.12535 0.13131 0.13496 0.14331 0.15768 0.18754 0.19063 0.20924 0.22077 0.22696 0.23281 0.24218 0.25102 0.25839 0.27552 0.29195 0.30140 0.30849 0.31019 0.31988 0.32832 0.34664 0.34994 0.35269 0.35654 0.36818 0.38018 0.38424 0.39187 0.41004 0.42381 0.43020 0.44169 0.45534 0.46564 0.50107 0.52692 0.53169 0.54094 0.56151 0.57139 0.58795 0.60033 0.60932 0.62444 0.63742 0.66457 0.72024 0.75376 0.78414 0.79711 0.81070 0.83892 0.86577 0.87026 0.89524 0.92421 0.92848 0.93770 0.94846 0.99616 1.00856 1.04330 1.06520 1.09042 1.10533 1.15251 1.19983 1.25577 1.28774 1.34759 1.40971 1.45373 1.64967 1.69302 22.24548 22.34636 22.49389 22.51836 22.53665 22.58545 22.60198 22.63402 22.73003 31.41899 31.47162 41.43537 41.56545 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 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 -18.87147 -18.72636 -14.12091 -14.05446 -10.00119 -9.99666 -9.99511 -9.95153 -9.94597 -9.94538 -9.94348 -9.94315 -9.93557 -1.05366 -0.92700 -0.91720 -0.81671 -0.76415 -0.72056 -0.71635 -0.69684 -0.62905 -0.59578 -0.55865 -0.54795 -0.51000 -0.47678 -0.45767 -0.43679 -0.43282 -0.42447 -0.41353 -0.39361 -0.38975 -0.38021 -0.37114 -0.35683 -0.34586 -0.33770 -0.32481 -0.31263 -0.28194 -0.26572 -0.25600 -0.21041 -0.17749 -0.12159 -0.10214 -0.07536 -0.05047 0.02387 0.06005 0.06376 0.07007 0.08406 0.10146 0.10538 0.11365 0.12535 0.13131 0.13496 0.14331 0.15768 0.18754 0.19063 0.20924 0.22077 0.22696 0.23281 0.24218 0.25102 0.25839 0.27552 0.29195 0.30140 0.30849 0.31019 0.31988 0.32832 0.34664 0.34994 0.35269 0.35654 0.36818 0.38018 0.38424 0.39187 0.41004 0.42381 0.43020 0.44169 0.45534 0.46564 0.50107 0.52692 0.53169 0.54094 0.56151 0.57139 0.58795 0.60033 0.60932 0.62444 0.63742 0.66457 0.72024 0.75376 0.78414 0.79711 0.81070 0.83892 0.86577 0.87026 0.89524 0.92421 0.92848 0.93770 0.94846 0.99616 1.00856 1.04330 1.06520 1.09042 1.10533 1.15251 1.19983 1.25577 1.28774 1.34759 1.40971 1.45373 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 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 1.13299 0.85850 1.01216 0.92748 0.95306 0.99364 1.28072 0.20067 0.32268 0.44746 1.13254 0.85918 0.97474 0.85755 1.06251 1.18703 1.12196 0.25002 0.40925 0.41525 1.15941 0.83072 0.85064 0.73712 0.99691 0.94465 1.05286 0.01715 0.17458 0.36726 1.16023 0.82981 0.93180 0.80633 0.76023 0.99499 1.00125 0.01884 0.21477 0.33377 1.17434 0.81416 0.76558 0.33050 0.79081 0.94265 0.86006 -0.04648 -0.12298 0.12657 1.17441 0.81416 0.77485 0.34238 0.88150 0.90500 0.76542 0.01593 -0.01965 0.17161 1.17438 0.81407 0.75531 0.54075 0.92767 0.89488 0.79251 0.05754 0.15593 0.22247 1.17438 0.81407 0.75666 0.55574 0.92947 0.90202 0.78175 0.07330 0.15866 0.21241 1.17417 0.81436 0.72873 0.70212 0.97048 0.84053 0.93358 0.22905 0.11378 0.20755 1.17450 0.81408 0.79506 0.25894 0.87949 0.82036 0.82546 0.11059 0.08435 0.20276 1.17442 0.81414 0.75745 0.52999 0.91418 0.90850 0.78164 0.00144 0.11074 0.21104 1.17442 0.81416 0.75799 0.52649 0.91788 0.90764 0.77767 0.00060 0.10452 0.21195 1.17443 0.81417 0.75846 0.53801 0.94749 0.88067 0.76944 0.14525 0.01250 0.19138 0.51335 0.23511 0.50959 0.21365 0.50610 0.24965 0.49870 0.20869 0.50056 0.24320 0.51397 0.24584 0.51393 0.24317 0.51417 0.24423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.129355 -0.270015 -0.131297 -0.052018 0.364774 0.174408 -0.335506 -0.358457 -0.714350 0.034404 -0.203540 -0.193330 -0.231800 0.251534 0.276766 0.244250 0.292613 0.256236 0.240183 0.242900 0.241600 0.00000 -3.31543265e+00 1.19714051e+00 4.19527265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4270 3.0428 1.0663 9.0227 -90.9859 -69.1235 -75.7259 3.8498 1.9137 -4.3668 -12.3741 9.4882 2.8859 3.8498 1.9137 -4.3668 -158.1442 3.1166 5.8834 -8.6759 -6.2509 8.2844 12.9287 -1.5926 5.8790 8.9896 -2924.5908 -635.2063 -159.0652 -67.0591 28.0532 -3.1613 -22.3830 15.6524 0.5383 -541.8729 -492.4665 -129.0269 -31.5883 11.4854 -7.8972 0 -606.8310607 6.473E-9 2.317E-5 -9.1998371,7.0542766,2.1455605,2.8622106,1.4227762,-3.2466125 C01 [X(C9H8N2O2)] -3.3154326 1.1971405 0.4195273 @ 0.000064103 0.000032576 0.000003061 0.000044444 0.000007407 0.000003120 -0.000016965 -0.000109455 -0.000003870 -0.000046618 -0.000038917 -0.000007174 0.000004990 0.000054475 0.000008355 0.000003662 0.000003925 -0.000007618 -0.000004294 -0.000000398 -0.000006177 0.000002597 0.000004730 -0.000005263 0.000020265 0.000010333 0.000012942 -0.000061112 0.000046783 0.000017393 0.000003044 0.000001321 -0.000005182 -0.000006819 -0.000001906 0.000008222 0.000000484 -0.000004651 -0.000002587 0.000004164 -0.000000609 -0.000000771 0.000000870 -0.000000725 0.000002296 -0.000005747 -0.000000226 -0.000006707 0.000000863 -0.000007896 -0.000004651 -0.000005495 0.000000610 -0.000000231 -0.000000216 0.000000058 -0.000001429 -0.000001454 0.000001169 -0.000001265 -0.000000767 0.000001397 -0.000002463 168.10849999999994 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1;s3;s3;s5;s5;s6;s2s4s6;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000198872 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1;s3;s3;s5;s5;s6;s2s4s6;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5687.inp" -scrdir="/scratch/" chk=000198872-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 000198872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000081 0.000024 0.007992 0.002393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600887e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.2993225143 146 344 146 46 46 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 21 21 21 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 0 168.10849999999994 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1;s3;s3;s5;s5;s6;s2s4s6;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.535139 0.000000 1.646328 3.535385 0.000000 1.368178 2.425645 2.401061 0.000000 2.583733 4.922614 1.409553 3.677893 0.000000 2.351272 2.462380 1.309205 2.341644 2.553559 0.000000 3.807935 5.619464 2.453170 4.770844 1.420706 3.208653 0.000000 2.957423 5.879901 2.436190 4.238907 1.418751 3.681735 2.469994 0.000000 3.833883 2.983563 2.523424 3.751374 3.322619 1.494660 3.457599 4.566197 0.000000 2.305208 1.265928 2.343889 1.414434 3.751092 1.515149 4.584716 4.653320 2.604133 0.000000 4.935370 7.018638 3.732340 6.035085 2.440752 4.587980 1.409746 2.836001 4.754739 5.960713 0.000000 4.314274 7.226819 3.720094 5.624252 2.438271 4.928127 2.834454 1.408885 5.609095 6.012164 2.450388 0.000000 5.143854 7.722394 4.227453 6.396165 2.817954 5.298770 2.451097 2.451909 5.690617 6.568046 1.414895 1.415642 0.000000 4.135755 5.277515 2.695044 4.849698 2.187393 3.029806 1.094565 3.459978 2.962229 4.406418 2.180474 3.928723 3.445461 0.000000 2.627562 5.739336 2.652383 3.869327 2.175184 3.846344 3.453306 1.093511 4.927571 4.515299 3.929329 2.188305 3.451255 4.352903 0.000000 4.292700 3.993847 2.770560 4.477246 3.138474 2.172583 3.096996 4.285378 1.102601 3.499166 4.210479 5.145977 5.117599 2.733244 4.770546 0.000000 4.371634 2.596744 3.316757 3.980931 4.277255 2.110992 4.538809 5.415810 1.103570 2.659696 5.818879 6.524193 6.698610 4.061367 5.626707 1.817266 0.000000 4.361230 3.338382 3.088018 4.256453 3.769813 2.146496 3.571378 5.139259 1.107210 3.100696 4.844806 6.085685 5.968655 2.776107 5.623848 1.795568 1.769845 0.000000 5.888932 7.697321 4.617863 6.916989 3.433052 5.315911 2.169075 3.930904 5.255090 6.722952 1.094919 3.443598 2.180841 2.504942 5.024215 4.671218 6.320355 5.163359 0.000000 4.949869 8.032565 4.600887 6.273989 3.430250 5.831475 3.929152 2.167998 6.581966 6.804583 3.442913 1.094712 2.180719 5.023361 2.517939 6.110368 7.442065 7.122598 4.349270 0.000000 6.199157 8.813318 5.322290 7.472233 3.912798 6.382484 3.441430 3.442070 6.705182 7.662711 2.179612 2.180624 1.094845 4.348718 4.356801 6.068037 7.712322 6.944822 2.512293 2.512491 0.000000 C9H8N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:9,13,11,12,7,8,6,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1NN2C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s1;s3;s3;s5;s5;s6;s2s4s6;s7;s8;s11s12;s7;s8;s9;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0096241 0.4758251 0.4012460 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= 4465 NPrTT= 23302 LenC2= 4165 LenP2D= 14667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.73D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.517750328298 -606.421204948826 0.096545379472 -606.567635624604 -0.146430675778 -604.462531208004 2.105104416600 -606.757856432774 -2.295325224770 -606.796031454435 -0.038175021661 -606.823089260011 -0.027057805576 -606.829170159119 -0.006080899108 -606.830544507035 -0.001374347915 -606.831086004911 -0.000541497876 -606.831098531576 -0.000012526665 -606.831105643064 -0.000007111488 -606.831067203701 0.000038439362 -606.831066707189 0.000000496513 -606.831067067668 -0.000000360479 -606.831067216457 -0.000000148789 -606.831067421264 -0.000000204807 -606.831067425130 -0.000000003865 -606.831067426446 -0.000000001316 -606.831067426505 -0.000000000059 -606.831067426508 -0.000000000003 -606.831067426512 -0.000000000004 -606.831067427 22 6.040421667399e+02 -2.877950943383e+03 9.357783867018e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 8.08D+02 1.76D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 8.20D+02 6.99D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 3.89D+00 2.59D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 2.75D-03 6.12D-03. 52 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 4.76D-07 1.11D-04. 10 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 3.91D-11 8.40D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 4.89D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.686 -1.635 121.229 -1.390 -6.589 59.438 482.580 -12.259 363.316 -7.213 3.913 103.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797.100S Fri Nov 3 03:25:21 2017 -18.87147 -18.72636 -14.12091 -14.05446 -10.00119 -9.99665 -9.99511 -9.95153 -9.94597 -9.94538 -9.94348 -9.94315 -9.93557 -1.05366 -0.92700 -0.91720 -0.81672 -0.76415 -0.72056 -0.71635 -0.69684 -0.62905 -0.59578 -0.55865 -0.54795 -0.51000 -0.47678 -0.45767 -0.43679 -0.43282 -0.42447 -0.41352 -0.39361 -0.38975 -0.38021 -0.37113 -0.35683 -0.34586 -0.33770 -0.32481 -0.31263 -0.28194 -0.26572 -0.25600 -0.21041 -0.17749 -0.12159 -0.10214 -0.07536 -0.05047 0.02387 0.06006 0.06376 0.07007 0.08406 0.10146 0.10538 0.11365 0.12535 0.13130 0.13496 0.14331 0.15768 0.18754 0.19063 0.20924 0.22077 0.22696 0.23281 0.24218 0.25103 0.25840 0.27551 0.29195 0.30139 0.30848 0.31019 0.31988 0.32832 0.34664 0.34997 0.35269 0.35653 0.36818 0.38018 0.38424 0.39188 0.41004 0.42382 0.43021 0.44168 0.45534 0.46563 0.50107 0.52691 0.53169 0.54094 0.56151 0.57140 0.58795 0.60034 0.60932 0.62444 0.63743 0.66458 0.72024 0.75377 0.78414 0.79711 0.81071 0.83893 0.86577 0.87026 0.89524 0.92421 0.92849 0.93770 0.94846 0.99616 1.00857 1.04331 1.06521 1.09042 1.10532 1.15251 1.19983 1.25577 1.28773 1.34758 1.40970 1.45373 1.64966 1.69301 22.24548 22.34636 22.49389 22.51836 22.53665 22.58545 22.60198 22.63402 22.73003 31.41899 31.47162 41.43536 41.56545 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 O O N N C C C C C C C C C H H H H H H H H -0.129346 -0.270007 -0.131279 -0.052032 0.364790 0.174380 -0.335530 -0.358456 -0.714367 0.034423 -0.203534 -0.193351 -0.231789 0.251543 0.276759 0.244252 0.292619 0.256245 0.240177 0.242905 0.241596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.129346 -0.270007 -0.131279 -0.052032 0.364790 0.174380 -0.083987 -0.081697 0.078749 0.034423 0.036644 0.049554 0.009807 0.00000 -3.27061059e+00 1.32935524e+00 3.70360485e-01 2.12685586e+02 -1.63457070e+00 1.21228613e+02 -1.39018164e+00 -6.58853610e+00 5.94379163e+01 -8.0788 0.0004 0.0006 0.0006 1.7688 6.2486 38.9193 68.9733 96.1295 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 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