Gaussian 09 GINC-KIMIK2020 CBGUSER 000079363 EM64L-G09RevD.01 12-Jun-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 234.1466999999999 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16030.inp" -scrdir="/scratch/" chk=000079363.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 000079363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 5 6 6 5 9 10 15 8 9 11 10 13 12 14 15 19 16 20 17 21 18 22 16 23 18 24 25 1.2496 1.2545 1.2546 1.4566 1.3748 1.3751 1.4205 1.431 1.395 1.4108 1.395 1.4107 1.3996 1.3997 1.3995 1.0865 1.3975 1.0817 1.3995 1.0864 1.3975 1.085 1.3928 1.0879 1.3927 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 1 2 2 3 8 8 9 7 7 10 4 4 7 4 4 8 7 7 15 9 9 16 8 8 17 10 10 18 6 6 11 12 12 15 13 13 18 14 14 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 4 3 15 15 9 11 11 10 13 13 7 12 12 8 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 16 16 15 23 23 18 24 24 17 25 25 124.5993 124.5828 110.8179 115.3514 122.0739 118.9604 118.9657 107.363 134.0756 118.5614 107.3692 134.0813 118.5494 107.2306 130.0297 122.7397 107.2193 130.0282 122.7525 119.3579 118.6444 121.9976 117.6371 124.5423 117.8206 119.3667 120.7747 119.8586 117.6222 121.8688 120.509 119.5348 119.7296 120.7356 120.9683 117.3547 121.677 120.7269 119.5401 119.733 120.9822 119.4361 119.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 10 10 5 5 9 9 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 7 7 13 13 7 7 10 10 4 4 7 7 4 4 8 8 7 7 19 19 9 9 20 20 8 8 21 21 10 10 22 22 6 6 11 11 13 13 24 24 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 1 1 7 12 7 12 8 14 8 14 11 16 11 16 10 13 10 13 4 12 4 12 15 19 15 19 4 14 4 14 17 21 17 21 16 20 16 20 18 22 18 22 6 16 6 16 15 23 15 23 18 24 18 24 17 25 17 25 12 23 12 23 14 25 14 25 -0.09 179.9957 -179.9453 0.044 -0.0208 179.9685 179.9558 -0.0459 0.0313 -179.9704 179.9503 0.0053 -0.0764 179.9786 0.0165 -179.9877 -179.9802 0.0155 0.0022 -179.9881 179.9996 0.0092 179.9734 0.0072 -0.0231 -179.9893 -0.0288 179.9727 179.9747 -0.0238 -179.9675 0.0068 0.0279 -179.9978 -179.9739 0.0107 0.014 179.9986 179.997 0.0044 -0.0048 -179.9974 -179.9305 0.0139 0.0345 179.9789 -0.0236 179.9808 179.9907 -0.0049 -0.004 179.9848 -179.9786 0.0102 0.0296 -179.9938 -179.9777 -0.0011 179.9543 -0.0503 0.01 -179.9946 -0.0256 179.9979 179.9856 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39739 LenC2= 6701 LenP2D= 22856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.35D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01420 0.01684 0.01862 0.01919 0.01932 0.01954 0.02014 0.02015 0.02030 0.02043 0.02050 0.02089 0.02097 0.02099 0.02107 0.02133 0.02134 0.02142 0.02156 0.02159 0.03471 0.09715 0.12091 0.15225 0.15990 0.16000 0.16000 0.16006 0.16035 0.17244 0.21711 0.22022 0.22646 0.22688 0.24275 0.24572 0.24913 0.24986 0.25025 0.25227 0.25427 0.28550 0.35071 0.35166 0.35195 0.35228 0.35245 0.35398 0.36143 0.38097 0.38584 0.40259 0.41217 0.41378 0.42228 0.43998 0.44237 0.44655 0.45301 0.45496 0.45788 0.46107 0.46410 0.47551 0.48781 0.51550 0.75075 0.80336 0.81668 RFO step: Lambda=-8.88813765D-08. 1 2 0.00012478 0.00000002 0.00000002 0.00000002 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 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 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 2.40975 2.43918 2.44168 2.67309 2.69420 2.70800 2.80583 2.77391 2.71954 2.65363 2.69542 2.66653 2.66584 2.65204 2.67035 2.06521 2.66541 2.05883 2.67121 2.06899 2.67323 2.06439 2.67638 2.06518 2.68530 2.06890 2.06926 2.28947 2.08510 1.90862 1.99026 2.16517 2.06024 2.05778 1.88302 2.31211 2.08806 1.87153 2.32833 2.08332 1.87378 2.27089 2.13851 1.88783 2.24691 2.14845 2.04882 2.14630 2.08807 2.04907 2.11727 2.11684 2.06761 2.11304 2.10254 2.03706 2.12019 2.12594 2.06466 2.06934 2.14918 2.09272 2.11506 2.07540 2.11266 2.08732 2.08320 2.11727 2.08142 2.08450 0.00032 -3.14124 -3.14156 0.00004 0.00000 3.14159 3.14157 -0.00003 0.00001 -3.14159 -3.14156 0.00004 -0.00009 3.14150 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00001 -0.00001 3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00001 0.00000 3.14159 -0.00002 3.14158 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00005 0.00003 0.00002 -0.00011 0.00006 -0.00002 -0.00004 0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 -0.00007 -0.00006 -0.00018 -0.00002 -0.00001 -0.00003 -0.00006 -0.00007 0.00002 -0.00007 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00009 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00024 -0.00026 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00004 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00012 0.00008 0.00005 -0.00041 0.00024 0.00001 -0.00003 0.00010 -0.00002 -0.00007 0.00002 -0.00008 -0.00016 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00017 0.00016 0.00001 -0.00008 -0.00003 0.00002 0.00001 0.00008 -0.00014 0.00006 -0.00003 0.00005 -0.00002 -0.00008 0.00012 -0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00013 0.00014 0.00002 0.00005 -0.00007 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00005 0.00012 -0.00007 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00004 -0.00009 -0.00011 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00018 0.00000 -0.00001 -0.00059 0.00022 0.00000 -0.00006 0.00003 -0.00009 -0.00005 -0.00005 -0.00006 -0.00014 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00007 0.00000 -0.00005 -0.00001 -0.00002 -0.00017 0.00018 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00008 -0.00012 0.00004 -0.00001 0.00004 -0.00003 -0.00007 0.00009 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00015 0.00015 0.00001 0.00007 -0.00008 0.00004 -0.00003 -0.00001 0.00002 -0.00005 0.00004 0.00011 -0.00006 -0.00005 0.00002 -0.00005 0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00005 -0.00004 -0.00034 -0.00037 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.40993 2.43919 2.44167 2.67251 2.69442 2.70800 2.80576 2.77394 2.71945 2.65358 2.69537 2.66647 2.66570 2.65200 2.67034 2.06519 2.66543 2.05881 2.67119 2.06898 2.67320 2.06438 2.67630 2.06518 2.68525 2.06889 2.06924 2.28930 2.08528 1.90861 1.99027 2.16512 2.06024 2.05782 1.88310 2.31199 2.08810 1.87152 2.32838 2.08329 1.87370 2.27098 2.13850 1.88785 2.24688 2.14846 2.04882 2.14615 2.08822 2.04908 2.11734 2.11676 2.06764 2.11301 2.10253 2.03707 2.12013 2.12598 2.06477 2.06929 2.14913 2.09275 2.11501 2.07543 2.11265 2.08737 2.08317 2.11725 2.08147 2.08446 -0.00002 3.14158 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00004 3.14156 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000019 0.000653 0.000125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.690352e-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 R23 R24 R25 R26 R27 1 2 3 4 4 4 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 5 6 6 5 9 10 15 8 9 11 10 13 12 14 15 19 16 20 17 21 18 22 16 23 18 24 25 1.2752 1.2908 1.2921 1.4145 1.4257 1.433 1.4848 1.4679 1.4391 1.4042 1.4264 1.4111 1.4107 1.4034 1.4131 1.0929 1.4105 1.0895 1.4135 1.0949 1.4146 1.0924 1.4163 1.0928 1.421 1.0948 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 1 2 2 3 8 8 9 7 7 10 4 4 7 4 4 8 7 7 15 9 9 16 8 8 17 10 10 18 6 6 11 12 12 15 13 13 18 14 14 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 4 3 15 15 9 11 11 10 13 13 7 12 12 8 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 16 16 15 23 23 18 24 24 17 25 25 131.1768 119.4672 109.3561 114.0335 124.0553 118.0428 117.9019 107.8891 132.4739 119.637 107.2308 133.4037 119.3656 107.3596 130.1126 122.5278 108.1645 128.7384 123.0971 117.3888 122.9738 119.6374 117.4033 121.3109 121.2858 118.4652 121.0681 120.4666 116.7148 121.4777 121.8076 118.2964 118.5646 123.139 119.9042 121.184 118.9118 121.0467 119.5945 119.3587 121.3105 119.2565 119.4329 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 5 5 10 10 5 5 9 9 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 7 7 13 13 7 7 10 10 4 4 7 7 4 4 8 8 7 7 19 19 9 9 20 20 8 8 21 21 10 10 22 22 6 6 11 11 13 13 24 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 1 1 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1466999999999 0.000000 6.832407 0.000000 7.431720 2.195302 0.000000 2.289503 6.287227 6.198759 0.000000 1.249576 7.191834 7.421624 1.456614 0.000000 6.471720 1.254545 1.254566 5.538953 6.620937 0.000000 4.124581 4.731381 4.130364 2.229924 3.639689 3.724334 0.000000 4.499310 6.116954 5.252700 2.229971 3.639661 5.043644 1.431044 0.000000 2.772320 4.912809 4.919194 1.374832 2.507225 4.184384 1.395041 2.277181 0.000000 3.577512 6.921993 6.391993 1.375102 2.507273 5.984007 2.277264 1.395031 2.263814 0.000000 5.148724 3.570337 2.720624 3.556442 4.886307 2.436472 1.410775 2.616651 2.412118 3.674392 0.000000 2.755771 4.118368 4.733368 2.514843 3.104778 3.721039 2.452972 3.622010 1.399631 3.632358 2.827163 0.000000 5.845711 6.956649 5.690107 3.556440 4.886167 5.776701 2.616673 1.410738 3.674296 2.411928 3.393808 4.983471 0.000000 4.336091 8.312060 7.676442 2.515102 3.104704 7.346035 3.622177 2.453142 3.632354 1.399665 4.983645 4.962861 2.827163 0.000000 5.134780 2.306004 2.306085 4.120388 5.212479 1.420542 2.425829 3.822981 2.763855 4.631426 1.399459 2.428217 4.760636 6.014558 0.000000 4.127130 2.720997 3.565766 3.720957 4.487532 2.433142 2.803128 4.205715 2.393075 4.612837 2.427084 1.397547 5.404095 6.003852 1.392803 0.000000 6.335875 8.330673 7.086258 4.120534 5.212409 7.164823 3.823069 2.425909 4.631387 2.763746 4.760671 6.014464 1.399462 2.428262 6.100914 6.621964 0.000000 5.704863 8.919491 7.953987 3.721038 4.487373 7.838875 4.205662 2.803077 4.612647 2.392867 5.404012 6.003647 2.426911 1.397489 6.621827 6.869415 1.392720 0.000000 6.159630 3.941488 2.448721 4.383903 5.785196 2.693849 2.154118 2.927991 3.391103 4.209647 1.086468 3.913467 3.241614 5.381080 2.179505 3.421729 4.638751 5.530550 0.000000 2.194995 4.731826 5.664036 2.901741 2.959542 4.561901 3.452600 4.476460 2.201332 4.205812 3.907730 1.081679 5.875594 5.415216 3.389083 2.129366 6.789429 6.595731 4.994184 0.000000 6.669373 6.703455 5.157336 4.406822 5.805293 5.468507 2.963645 2.176850 4.241794 3.405087 3.281993 5.416613 1.086360 3.913411 4.679163 5.569980 2.156963 3.407276 2.787297 6.400671 0.000000 4.148029 9.020530 8.568947 2.859938 2.908919 8.135549 4.450703 3.438796 4.167556 2.177093 5.851363 5.372457 3.912103 1.084957 6.757983 6.556890 3.411020 2.160925 6.349616 5.625888 4.998314 0.000000 4.586573 2.443345 3.933766 4.624279 5.178926 2.686220 3.890684 5.288283 3.369365 5.625543 3.421981 2.129265 6.491019 7.001705 2.171332 1.087864 7.707556 7.922346 4.337371 2.402261 6.631365 7.483615 0.000000 7.421361 9.061168 7.625608 5.205665 6.289412 7.854221 4.746921 3.410556 5.663159 3.850476 5.521961 7.029940 2.153870 3.408144 6.903311 7.546651 1.086740 2.149875 5.219344 7.840397 2.476119 4.301933 8.634457 0.000000 6.451799 10.006454 9.016446 4.642877 5.206094 8.923631 5.290275 3.890042 5.637072 3.382571 6.487959 7.014735 3.407044 2.151191 7.708304 7.930169 2.148469 1.086993 6.582126 7.542925 4.296770 2.482528 8.973637 2.468309 0.000000 0.7455573 0.2918269 0.2097330 -14.10974 -9.98273 -9.98247 -9.97691 -9.95328 -9.95179 -9.94540 -9.94401 -9.94283 -9.93748 -9.93696 -9.93304 -9.93046 -1.14959 -1.10482 -0.97884 -0.97276 -0.84077 -0.81829 -0.78485 -0.75155 -0.71859 -0.70468 -0.69359 -0.63904 -0.61699 -0.57978 -0.56730 -0.55384 -0.51139 -0.50244 -0.49689 -0.49586 -0.47261 -0.46849 -0.46614 -0.44230 -0.42458 -0.42204 -0.42040 -0.41489 -0.40734 -0.39790 -0.37687 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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 -18.83515 -18.79843 -18.79817 -14.21977 -14.15581 -14.10974 -9.98273 -9.98247 -9.97691 -9.95328 -9.95179 -9.94540 -9.94401 -9.94283 -9.93748 -9.93696 -9.93304 -9.93046 -1.14959 -1.10482 -0.97884 -0.97276 -0.84077 -0.81829 -0.78485 -0.75155 -0.71859 -0.70468 -0.69359 -0.63904 -0.61699 -0.57978 -0.56730 -0.55384 -0.51139 -0.50244 -0.49689 -0.49586 -0.47261 -0.46849 -0.46614 -0.44230 -0.42458 -0.42204 -0.42040 -0.41489 -0.40734 -0.39790 -0.37687 -0.36093 -0.36065 -0.34363 -0.33888 -0.33491 -0.29584 -0.27427 -0.27105 -0.26503 -0.23908 -0.23875 -0.23655 -0.22586 -0.15453 -0.12989 -0.09593 -0.05849 -0.03127 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 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0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 0.000000 7.118507 0.000000 7.689706 2.281100 0.000000 2.257496 6.405486 6.317364 0.000000 1.275184 7.396237 7.583052 1.414541 0.000000 6.736855 1.290761 1.292082 5.653314 6.799347 0.000000 4.242777 4.788201 4.164106 2.308263 3.702597 3.762653 0.000000 4.566174 6.206391 5.297223 2.315687 3.648925 5.108382 1.467891 0.000000 2.874009 4.980098 4.996858 1.425711 2.586337 4.250628 1.439119 2.350226 0.000000 3.575248 7.035062 6.472695 1.433010 2.459422 6.078388 2.330150 1.426353 2.332479 0.000000 5.319767 3.647806 2.761168 3.634712 4.978341 2.488080 1.404241 2.628756 2.457969 3.715993 0.000000 2.960972 4.181156 4.826505 2.571847 3.265957 3.793416 2.498884 3.701890 1.410701 3.715223 2.892235 0.000000 5.901844 7.025013 5.697808 3.646173 4.883476 5.814908 2.644300 1.411066 3.745195 2.449397 3.385718 5.058133 0.000000 4.276540 8.428962 7.757063 2.557338 3.010169 7.443345 3.680812 2.488002 3.701595 1.403399 5.028145 5.047348 2.885159 0.000000 5.325547 2.381730 2.381085 4.170366 5.322453 1.484779 2.407151 3.839062 2.765949 4.667716 1.413086 2.446860 4.763505 6.054971 0.000000 4.356885 2.770776 3.653221 3.789293 4.651281 2.494269 2.833967 4.273636 2.410622 4.692028 2.488130 1.410477 5.461557 6.086210 1.416278 0.000000 6.348182 8.413508 7.106988 4.199173 5.173238 7.217903 3.860229 2.427048 4.705843 2.784251 4.766241 6.096857 1.413541 2.471770 6.115866 6.690220 0.000000 5.668616 9.024877 8.008479 3.780400 4.411793 7.918974 4.256209 2.819049 4.687009 2.399085 5.432009 6.090778 2.467632 1.414613 6.653209 6.949092 1.421001 0.000000 6.344814 3.963738 2.409592 4.507488 5.898014 2.681287 2.199253 2.994833 3.470823 4.303184 1.092861 3.984203 3.289435 5.482825 2.172212 3.464433 4.700550 5.617522 0.000000 2.386750 4.845034 5.795854 2.899853 3.100915 4.676875 3.487682 4.532232 2.185061 4.249759 3.981677 1.089485 5.930254 5.456765 3.443148 2.184595 6.844564 6.646107 5.073685 0.000000 6.750069 6.755341 5.139976 4.502907 5.820997 5.486923 2.987488 2.187321 4.311561 3.451776 3.264164 5.486331 1.094863 3.979974 4.675332 5.619609 2.183171 3.459594 2.818030 6.457690 0.000000 4.035649 9.136149 8.655157 2.876580 2.783760 8.234791 4.507887 3.478471 4.225226 2.182659 5.898467 5.447821 3.977550 1.092427 6.797109 6.633594 3.469385 2.196258 6.452556 5.653930 5.072383 0.000000 4.910278 2.410540 3.960551 4.731436 5.421851 2.677213 3.925738 5.366091 3.417360 5.735167 3.458594 2.186330 6.546982 7.117494 2.167198 1.092848 7.783000 8.024347 4.335706 2.542121 6.664798 7.603893 0.000000 7.439427 9.148354 7.643512 5.293050 6.254397 7.909420 4.792892 3.421529 5.747341 3.878913 5.534161 7.121173 2.173771 3.453902 6.926971 7.623252 1.094817 2.177923 5.285100 7.905476 2.509375 4.364311 8.712033 0.000000 6.403016 10.119875 9.074852 4.705891 5.128005 9.010730 5.349299 3.913895 5.720014 3.396930 6.523027 7.111739 3.451366 2.171227 7.747924 8.019398 2.178883 1.095004 6.674462 7.601928 4.352997 2.525691 9.088141 2.495854 0.000000 0.7249296 0.2831227 0.2036045 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39739 LenC2= 6674 LenP2D= 22686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.83D-04 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -849.769777293113 -849.157745378252 0.612031914861 -847.528981212736 1.628764165516 -849.643491560478 -2.114510347741 -849.842390808157 -0.198899247679 -850.085991386588 -0.243600578431 -850.138398421880 -0.052407035292 -850.167882573371 -0.029484151491 -850.185516252780 -0.017633679408 -850.193652825980 -0.008136573200 -850.194163041608 -0.000510215628 -850.194186427563 -0.000023385955 -850.194190329554 -0.000003901991 -850.194274730961 -0.000084401407 -850.194274613226 0.000000117735 -850.194274864345 -0.000000251119 -850.194274930434 -0.000000066089 -850.194275055489 -0.000000125055 -850.194275066184 -0.000000010696 -850.194275067640 -0.000000001456 -850.194275067744 -0.000000000104 -850.194275067756 -0.000000000012 -850.194275067767 -0.000000000010 -850.194275068 23 8.476225499303e+02 -4.402801975624e+03 1.495824617848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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. -2.06121822e+00 -4.55557265e-01 6.28835343e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.012775853 0.009238517 0.000005123 0.036682190 0.036383325 -0.000075429 -0.002252184 -0.052610314 0.000007563 0.001180665 0.063841221 -0.000053383 -0.033772757 -0.018979162 0.000002050 0.002248138 -0.001235756 0.000093937 0.037624323 -0.021581433 0.000052371 -0.008120208 -0.037572132 0.000007005 0.018764298 0.018830321 0.000034539 -0.034861763 -0.004389177 -0.000000478 -0.019100199 -0.013188193 -0.000025104 0.009257492 0.005571685 -0.000005997 0.010009675 -0.001040751 -0.000028956 -0.002466723 0.010127785 -0.000015332 -0.027377826 0.002198834 -0.000050098 0.002996029 0.020866014 0.000018742 0.007271953 -0.015540969 -0.000004350 -0.013699560 0.007934147 0.000025786 0.006374719 -0.004269022 0.000007010 -0.004551590 0.002578026 0.000006739 0.004083482 -0.004609525 0.000012968 -0.001922486 0.005456140 -0.000003801 0.006114281 -0.002725882 -0.000005103 -0.001779100 -0.005179999 0.000002842 -0.005478704 -0.000103701 -0.000008644 0.063841221 0.016102681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.215457380250 -850.215501339294 -0.000043959044 -850.215470839638 0.000030499656 -850.215506542585 -0.000035702947 -850.215507703602 -0.000001161017 -850.215508073983 -0.000000370381 -850.215508300960 -0.000000226976 -850.215508310137 -0.000000009178 -850.215508311036 -0.000000000899 -850.215508311032 0.000000000004 -850.215508311067 -0.000000000035 -850.215508311 11 8.464465296418e+02 -4.363792453145e+03 1.477104828767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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 -18.823317 -18.808622 -18.808380 -14.219630 -14.151999 -14.117018 -9.994370 -9.990652 -9.982901 -9.964072 -9.956487 -9.953165 -9.952638 -9.952325 -9.942219 -9.942138 -9.939439 -9.936945 -1.117901 -1.085069 -0.962596 -0.948031 -0.834749 -0.812432 -0.775309 -0.743643 -0.717754 -0.702864 -0.688467 -0.630497 -0.614032 -0.576258 -0.564510 -0.549279 -0.508440 -0.504330 -0.491503 -0.477300 -0.466267 -0.463105 -0.458701 -0.442807 -0.430304 -0.424301 -0.420802 -0.414235 -0.403629 -0.395346 -0.367076 -0.360185 -0.357495 -0.343496 -0.339261 -0.328231 -0.294744 -0.276729 -0.271987 -0.265275 -0.246612 -0.240185 -0.237733 -0.224466 -0.156153 -0.135223 -0.099498 -0.064658 -0.041215 -0.032780 0.042584 0.058372 0.064270 0.071860 0.081011 0.089532 0.095591 0.106306 0.117842 0.118627 0.132733 0.139655 0.147008 0.153227 0.163176 0.171375 0.185806 0.200828 0.206350 0.221299 0.226325 0.226542 0.248571 0.252697 0.254977 0.264701 0.273087 0.278848 0.279324 0.296003 0.302216 0.311183 0.314080 0.322266 0.330200 0.337320 0.341885 0.344044 0.349354 0.349616 0.368924 0.369065 0.372050 0.387025 0.399037 0.410047 0.416219 0.418113 0.427333 0.431152 0.444266 0.448911 0.461956 0.466950 0.493058 0.505681 0.522245 0.528636 0.542971 0.546962 0.562612 0.569106 0.577396 0.588553 0.602905 0.607088 0.621678 0.632636 0.648813 0.656715 0.663858 0.674563 0.681154 0.700059 0.731441 0.747090 0.771968 0.781263 0.817068 0.852105 0.865639 0.880422 0.908861 0.925586 0.939765 0.952513 0.968505 0.985039 0.992682 1.044058 1.059482 1.069154 1.096365 1.114755 1.136247 1.176758 1.200813 1.213839 1.242318 1.272044 1.334189 1.368818 1.408252 1.436615 1.448601 1.541247 1.592218 1.748792 22.215150 22.416972 22.494757 22.544062 22.551500 22.580448 22.607337 22.646567 22.666708 22.700859 22.734168 22.774718 31.297761 31.338109 31.471051 41.440750 41.442379 41.551367 29.116646 29.116697 29.116820 22.046769 22.048894 22.042995 15.953217 15.954370 15.952833 15.951961 15.953148 15.951993 15.954293 15.954368 15.954490 15.954813 15.956178 15.956025 2.496467 2.489158 2.818198 2.019418 1.667833 1.626663 1.808320 1.682858 1.835228 1.756420 1.858135 2.048014 1.674922 1.838321 1.484241 1.615986 1.477157 2.169637 2.152797 1.691826 1.641253 1.831739 1.397346 2.054257 1.433713 1.315118 1.650087 1.339073 1.631690 1.442731 1.800594 1.636292 1.062125 1.542167 1.463152 1.505887 1.163038 2.297557 1.425565 2.388556 2.589886 1.414611 1.449915 2.598809 2.379216 2.474949 1.439422 1.632835 1.722170 1.775288 2.543240 2.704492 1.914993 1.854650 2.119269 1.741094 1.893292 1.236471 1.556817 1.649941 1.830878 1.772350 2.265998 1.962363 1.485242 1.664444 1.874936 1.699783 1.827140 1.557417 1.260670 1.734953 1.501238 1.875847 1.287025 1.597710 1.988511 1.360279 2.224968 1.350525 1.888607 1.385868 1.942374 2.144996 1.628684 2.053506 1.467212 1.785896 1.453454 1.715086 1.570697 2.068096 2.262527 2.113571 2.567594 2.072717 2.043181 1.495767 1.587380 2.315669 2.080304 1.659504 2.173103 2.188742 1.673038 1.716489 2.533808 2.518491 1.919199 2.252531 2.622462 2.698098 2.181063 2.947635 2.657556 2.535847 2.237359 2.152379 2.354187 2.513447 2.573771 2.384831 2.515872 2.773001 2.285476 2.353102 2.395194 2.403552 2.376807 2.665860 2.710697 2.684149 2.887132 2.728680 2.748529 2.854925 2.876593 2.873698 2.768194 2.846196 2.961065 3.039718 2.893474 2.709142 2.858302 2.691715 2.952396 3.050580 2.801740 3.207874 2.955235 3.856263 3.052728 3.000009 4.073310 4.840856 4.955202 5.361840 57.410679 57.406828 57.410938 57.407256 57.402133 57.412586 57.401163 57.400181 57.400328 57.395265 57.385605 57.382318 80.074423 80.066184 80.072625 105.851707 105.847585 105.838073 8.464465296418D+02 PT1852.700S 2017-06-12T09:26:02.000+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 O O O N N N C C C C C C C C C C C C H H H H H H H -0.189638 -0.196772 -0.199467 -0.244002 0.077312 0.023989 0.219073 0.188829 0.176316 0.223264 -0.556925 -0.262155 -0.386543 -0.353395 0.413657 -0.404812 -0.240227 -0.203493 0.296548 0.310956 0.249391 0.275785 0.296815 0.241971 0.243525 0.00000 -14.11702 -9.99437 -9.99065 -9.98290 -9.96407 -9.95649 -9.95316 -9.95264 -9.95233 -9.94222 -9.94214 -9.93944 -9.93694 -1.11790 -1.08507 -0.96260 -0.94803 -0.83475 -0.81243 -0.77531 -0.74364 -0.71775 -0.70286 -0.68847 -0.63050 -0.61403 -0.57626 -0.56451 -0.54928 -0.50844 -0.50433 -0.49150 -0.47730 -0.46627 -0.46311 -0.45870 -0.44281 -0.43030 -0.42430 -0.42080 -0.41423 -0.40363 -0.39535 -0.36708 -0.36019 -0.35750 -0.34350 -0.33926 -0.32823 -0.29474 -0.27673 -0.27199 -0.26527 -0.24661 -0.24018 -0.23773 -0.22447 -0.15615 -0.13522 -0.09950 -0.06466 -0.04121 -0.03278 0.04258 0.05837 0.06427 0.07186 0.08101 0.08953 0.09559 0.10631 0.11784 0.11863 0.13273 0.13966 0.14701 0.15323 0.16318 0.17137 0.18581 0.20083 0.20635 0.22130 0.22632 0.22654 0.24857 0.25270 0.25498 0.26470 0.27309 0.27885 0.27932 0.29600 0.30222 0.31118 0.31408 0.32227 0.33020 0.33732 0.34189 0.34404 0.34935 0.34962 0.36892 0.36906 0.37205 0.38702 0.39904 0.41005 0.41622 0.41811 0.42733 0.43115 0.44427 0.44891 0.46196 0.46695 0.49306 0.50568 0.52224 0.52864 0.54297 0.54696 0.56261 0.56911 0.57740 0.58855 0.60291 0.60709 0.62168 0.63264 0.64881 0.65672 0.66386 0.67456 0.68115 0.70006 0.73144 0.74709 0.77197 0.78126 0.81707 0.85210 0.86564 0.88042 0.90886 0.92559 0.93977 0.95251 0.96851 0.98504 0.99268 1.04406 1.05948 1.06915 1.09636 1.11475 1.13625 1.17676 1.20081 1.21384 1.24232 1.27204 1.33419 1.36882 1.40825 1.43662 1.44860 1.54125 1.59222 1.74879 22.21515 22.41697 22.49476 22.54406 22.55150 22.58045 22.60734 22.64657 22.66671 22.70086 22.73417 22.77472 31.29776 31.33811 31.47105 41.44075 41.44238 41.55137 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 -18.82332 -18.80862 -18.80838 -14.21963 -14.15200 -14.11702 -9.99437 -9.99065 -9.98290 -9.96407 -9.95649 -9.95316 -9.95264 -9.95233 -9.94222 -9.94214 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13273 0.85890 0.99137 0.92883 1.24252 1.08240 0.97111 0.35896 0.29098 0.36223 1.13277 0.85881 0.99208 0.92939 1.06231 1.18464 1.03795 0.28357 0.35009 0.36941 1.13276 0.85882 0.99165 0.92893 1.37340 0.87199 1.04035 0.45227 0.18293 0.37161 1.15937 0.83068 0.84371 0.75863 0.96844 0.95671 1.10523 0.16528 0.08789 0.41298 1.16056 0.82947 0.96889 0.86218 1.08478 0.80075 0.77916 0.18309 0.03333 0.22657 1.15966 0.83046 0.89390 0.65153 0.99409 0.95274 0.96115 0.15283 0.07220 0.31313 1.17430 0.81375 0.75031 0.48041 0.92976 0.89801 0.79589 -0.13175 -0.15830 0.22690 1.17428 0.81380 0.75031 0.44554 0.89326 0.93107 0.80778 -0.12720 -0.11387 0.22391 1.17434 0.81382 0.76214 0.33722 0.83346 0.93340 0.81900 -0.03576 -0.06437 0.20393 1.17432 0.81384 0.76110 0.33495 0.94425 0.81772 0.83238 -0.12086 -0.01010 0.20940 1.17433 0.81395 0.74854 0.60535 0.90876 0.96932 0.74976 0.16328 0.20015 0.20516 1.17435 0.81405 0.75166 0.56035 0.89699 0.97133 0.75497 -0.02761 0.16636 0.22408 1.17437 0.81404 0.75091 0.56545 0.92937 0.92967 0.75670 0.10602 0.11645 0.23113 1.17434 0.81409 0.75004 0.55214 0.91298 0.94769 0.76850 0.09917 0.10189 0.22555 1.17439 0.81393 0.76689 0.37948 0.80182 0.92528 0.84388 -0.09309 -0.24387 0.22748 1.17438 0.81403 0.75316 0.59873 0.95955 0.91058 0.74250 0.13043 0.07498 0.21653 1.17441 0.81413 0.75561 0.53538 0.90964 0.93926 0.75321 -0.00786 0.12001 0.24211 1.17442 0.81414 0.75650 0.54679 0.94578 0.90478 0.74709 0.12464 -0.04779 0.24126 0.50500 0.19756 0.50703 0.18820 0.51396 0.23819 0.51044 0.21143 0.50497 0.20078 0.51434 0.24908 0.51406 0.24732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N C C C C C C C C C C C C H H H H H H H -0.220019 -0.201018 -0.204718 -0.288922 0.071223 0.018323 0.220717 0.201102 0.222810 0.243009 -0.538579 -0.286531 -0.374109 -0.346381 0.403802 -0.374847 -0.235903 -0.207615 0.297444 0.304776 0.247852 0.278131 0.294251 0.236578 0.238624 0.00000 -1.89161642e+00 -6.25153933e-01 -7.25603113e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8080 -1.5890 -0.0002 5.0638 -115.1820 -105.1404 -103.9292 16.7680 -0.0018 0.0035 -7.0981 2.9434 4.1547 16.7680 -0.0018 0.0035 -189.7230 -50.6861 0.0111 -2.2355 16.6414 -0.0200 13.2496 6.8951 0.0106 0.0015 -4819.7749 -1876.9684 -105.2898 241.9642 -0.2395 204.2706 0.0958 -0.2029 0.0381 -1058.4907 -772.4769 -324.0947 0.0450 -0.0810 -25.8256 0 -850.2155083 6.75E-9 3.813E-5 -5.2772686,2.1883827,3.088886,12.4665755,-0.0013069,0.002625 C01 [X(C12H7N3O3)] -1.8916164 -0.6251539 -0.0000726 @ 0.000037331 0.000039691 0.000009973 0.000035122 0.000008106 -0.000005718 0.000017202 -0.000018451 -0.000005810 -0.000184665 0.000048100 0.000001786 0.000052622 -0.000122484 -0.000012404 -0.000080896 0.000033265 0.000016135 0.000027461 0.000052031 0.000001503 -0.000020232 -0.000049222 -0.000000272 0.000140655 0.000040832 -0.000005518 0.000015899 0.000004465 0.000007080 -0.000017900 0.000001236 -0.000001030 -0.000068638 -0.000053481 -0.000000548 -0.000006806 0.000040473 -0.000001535 0.000013234 -0.000020659 -0.000000798 0.000026315 0.000008388 -0.000004588 0.000011725 -0.000035475 0.000002171 -0.000006276 0.000007882 0.000000262 0.000013875 -0.000000419 0.000000377 -0.000020647 0.000005847 0.000000356 0.000010883 -0.000000732 -0.000001620 -0.000003738 0.000005643 0.000000170 0.000008078 0.000002459 0.000000059 0.000000005 -0.000002067 -0.000000077 -0.000007756 0.000010212 0.000000066 0.000007145 -0.000005640 -0.000000020 234.1466999999999 Gaussian 09 GINC-KIMIK2030 CBGUSER 000079363 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H7N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4817.inp" -scrdir="/scratch/" chk=000079363-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 000079363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000046 0.003751 0.001410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.513724e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.0255836436 194 460 194 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 0.000000 7.118508 0.000000 7.689707 2.281100 0.000000 2.257497 6.405486 6.317363 0.000000 1.275185 7.396238 7.583052 1.414541 0.000000 6.736856 1.290761 1.292082 5.653314 6.799347 0.000000 4.242778 4.788202 4.164106 2.308262 3.702597 3.762653 0.000000 4.566175 6.206391 5.297224 2.315687 3.648925 5.108382 1.467890 0.000000 2.874010 4.980098 4.996858 1.425711 2.586337 4.250627 1.439120 2.350227 0.000000 3.575248 7.035062 6.472695 1.433009 2.459421 6.078388 2.330149 1.426353 2.332479 0.000000 5.319768 3.647806 2.761168 3.634712 4.978341 2.488079 1.404242 2.628757 2.457969 3.715993 0.000000 2.960972 4.181156 4.826506 2.571846 3.265957 3.793417 2.498884 3.701891 1.410701 3.715223 2.892236 0.000000 5.901844 7.025013 5.697808 3.646172 4.883475 5.814908 2.644299 1.411065 3.745194 2.449397 3.385718 5.058132 0.000000 4.276540 8.428962 7.757063 2.557338 3.010168 7.443344 3.680811 2.488002 3.701595 1.403399 5.028145 5.047347 2.885158 0.000000 5.325548 2.381730 2.381084 4.170367 5.322454 1.484779 2.407152 3.839063 2.765950 4.667716 1.413086 2.446861 4.763505 6.054971 0.000000 4.356885 2.770777 3.653221 3.789292 4.651281 2.494269 2.833967 4.273636 2.410622 4.692028 2.488130 1.410477 5.461557 6.086210 1.416279 0.000000 6.348182 8.413508 7.106989 4.199172 5.173237 7.217902 3.860229 2.427047 4.705843 2.784251 4.766241 6.096857 1.413541 2.471769 6.115866 6.690220 0.000000 5.668617 9.024877 8.008479 3.780400 4.411793 7.918973 4.256208 2.819048 4.687009 2.399085 5.432009 6.090778 2.467631 1.414613 6.653210 6.949092 1.421000 0.000000 6.344814 3.963738 2.409592 4.507487 5.898014 2.681287 2.199253 2.994833 3.470823 4.303184 1.092861 3.984203 3.289435 5.482825 2.172212 3.464433 4.700550 5.617522 0.000000 2.386750 4.845034 5.795855 2.899853 3.100915 4.676876 3.487682 4.532233 2.185061 4.249758 3.981677 1.089485 5.930253 5.456765 3.443148 2.184595 6.844563 6.646107 5.073685 0.000000 6.750069 6.755341 5.139976 4.502906 5.820997 5.486922 2.987487 2.187320 4.311561 3.451776 3.264164 5.486331 1.094863 3.979974 4.675332 5.619609 2.183171 3.459594 2.818029 6.457690 0.000000 4.035649 9.136150 8.655158 2.876580 2.783759 8.234792 4.507887 3.478471 4.225226 2.182660 5.898467 5.447821 3.977550 1.092428 6.797110 6.633594 3.469385 2.196259 6.452556 5.653930 5.072384 0.000000 4.910278 2.410541 3.960551 4.731436 5.421851 2.677213 3.925738 5.366092 3.417360 5.735167 3.458594 2.186330 6.546982 7.117494 2.167198 1.092849 7.783000 8.024347 4.335705 2.542122 6.664797 7.603893 0.000000 7.439427 9.148355 7.643512 5.293049 6.254396 7.909420 4.792891 3.421529 5.747342 3.878913 5.534161 7.121173 2.173772 3.453902 6.926972 7.623252 1.094817 2.177923 5.285100 7.905476 2.509375 4.364312 8.712033 0.000000 6.403015 10.119875 9.074852 4.705891 5.128004 9.010729 5.349298 3.913894 5.720014 3.396930 6.523027 7.111738 3.451366 2.171226 7.747924 8.019397 2.178883 1.095004 6.674461 7.601927 4.352997 2.525691 9.088141 2.495854 0.000000 C12H7N3O3 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 0 234.1466999999999 0.7249296 0.2831227 0.2036045 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= 7503 NPrTT= 39739 LenC2= 6674 LenP2D= 22686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.83D-04 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -849.775833023962 -849.871831927687 -0.095998903725 -849.774745836759 0.097086090928 -847.211502851160 2.563242985599 -847.211554264318 -0.000051413158 -846.303670942814 0.907883321503 -845.932414114372 0.371256828442 -817.032454369855 28.899959744517 -847.445160083745 -30.412705713890 -849.746285944157 -2.301125860412 -849.989419601269 -0.243133657112 -849.699546814019 0.289872787249 -850.164150097360 -0.464603283341 -850.189238324350 -0.025088226989 -850.211307973603 -0.022069649254 -850.215322886281 -0.004014912677 -850.215493824768 -0.000170938487 -850.215506862602 -0.000013037834 -850.215509289576 -0.000002426974 -850.215509666132 -0.000000376556 -850.215509766123 -0.000000099991 -850.215509820976 -0.000000054853 -850.215509830211 -0.000000009235 -850.215509831467 -0.000000001256 -850.215509831521 -0.000000000053 -850.215509831545 -0.000000000025 -850.215509832 26 8.464464649673e+02 -4.363792193143e+03 1.477104634701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613054. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.05D-14 1.28D-09 XBig12= 9.92D+02 1.49D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.05D-14 1.28D-09 XBig12= 6.08D+02 4.31D+00. 75 vectors produced by pass 2 Test12= 1.05D-14 1.28D-09 XBig12= 2.96D+00 1.66D-01. 75 vectors produced by pass 3 Test12= 1.05D-14 1.28D-09 XBig12= 2.94D-03 5.34D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.28D-09 XBig12= 6.40D-07 6.74D-05. 26 vectors produced by pass 5 Test12= 1.05D-14 1.28D-09 XBig12= 8.53D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.28D-09 XBig12= 8.42D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 398 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.846 -7.404 211.731 0.020 0.008 59.438 569.457 3.926 603.925 0.044 0.037 90.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1573.600S 2017-06-12T09:32:45.000+02:00 -18.82332 -18.80863 -18.80838 -14.21963 -14.15200 -14.11702 -9.99437 -9.99065 -9.98290 -9.96407 -9.95649 -9.95316 -9.95264 -9.95233 -9.94222 -9.94214 -9.93944 -9.93695 -1.11790 -1.08507 -0.96260 -0.94803 -0.83475 -0.81243 -0.77531 -0.74364 -0.71775 -0.70286 -0.68847 -0.63050 -0.61403 -0.57626 -0.56451 -0.54928 -0.50844 -0.50433 -0.49150 -0.47730 -0.46627 -0.46311 -0.45870 -0.44281 -0.43031 -0.42430 -0.42080 -0.41423 -0.40363 -0.39535 -0.36708 -0.36019 -0.35750 -0.34350 -0.33926 -0.32823 -0.29474 -0.27673 -0.27199 -0.26528 -0.24661 -0.24019 -0.23773 -0.22447 -0.15615 -0.13522 -0.09950 -0.06466 -0.04122 -0.03278 0.04259 0.05837 0.06427 0.07186 0.08100 0.08954 0.09559 0.10631 0.11784 0.11862 0.13273 0.13965 0.14701 0.15323 0.16318 0.17139 0.18580 0.20082 0.20635 0.22129 0.22629 0.22654 0.24856 0.25269 0.25492 0.26469 0.27309 0.27886 0.27932 0.29600 0.30222 0.31118 0.31408 0.32226 0.33018 0.33732 0.34188 0.34405 0.34936 0.34961 0.36892 0.36906 0.37205 0.38701 0.39904 0.41006 0.41622 0.41811 0.42731 0.43113 0.44427 0.44891 0.46195 0.46694 0.49306 0.50569 0.52224 0.52863 0.54296 0.54697 0.56261 0.56911 0.57741 0.58855 0.60290 0.60710 0.62168 0.63263 0.64881 0.65672 0.66385 0.67457 0.68115 0.70007 0.73144 0.74709 0.77198 0.78125 0.81707 0.85210 0.86564 0.88043 0.90885 0.92558 0.93976 0.95251 0.96849 0.98503 0.99264 1.04406 1.05949 1.06916 1.09638 1.11476 1.13623 1.17675 1.20080 1.21385 1.24232 1.27205 1.33417 1.36882 1.40826 1.43662 1.44861 1.54125 1.59223 1.74879 22.21515 22.41697 22.49475 22.54406 22.55150 22.58045 22.60734 22.64657 22.66671 22.70086 22.73417 22.77472 31.29776 31.33810 31.47105 41.44075 41.44237 41.55136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N C C C C C C C C C C C C H H H H H H H -0.220025 -0.201012 -0.204717 -0.288881 0.071230 0.018313 0.220766 0.201115 0.222656 0.243026 -0.538538 -0.286460 -0.374149 -0.346368 0.403745 -0.374832 -0.235914 -0.207592 0.297425 0.304759 0.247864 0.278135 0.294251 0.236580 0.238621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.220025 -0.201012 -0.204717 -0.288881 0.071230 0.018313 0.220766 0.201115 0.222656 0.243026 -0.241112 0.018299 -0.126284 -0.068233 0.403745 -0.080581 0.000666 0.031029 0.00000 1.86744504e+00 -6.93985367e-01 7.26373008e-05 2.73845625e+02 -7.40366933e+00 2.11731229e+02 1.97981382e-02 8.03850555e-03 5.94383111e+01 -8.0797 0.0007 0.0008 0.0011 2.8372 6.6406 54.1579 69.5202 95.1919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.1555 69.5177 95.1900 126.6821 129.3251 178.7318 199.7703 243.3717 249.6107 308.3711 310.6544 388.0700 396.4974 425.2372 459.6885 460.1824 493.3137 551.2873 571.2039 577.5121 599.6786 618.3783 685.6836 698.0388 725.0979 741.7133 743.8696 763.6696 782.9672 840.7349 862.6239 881.5966 938.7749 952.6425 959.0907 976.3582 993.7144 997.4457 1006.9902 1027.1615 1075.1953 1113.3621 1116.9270 1171.8218 1203.2186 1211.1634 1221.3642 1234.6908 1279.9841 1302.6714 1359.1723 1371.0113 1401.4912 1410.8158 1433.9138 1446.7079 1465.9242 1481.3512 1590.2172 1600.0552 1610.1818 1627.1392 3140.9116 3152.3693 3169.2236 3181.1123 3185.2596 3185.8513 3217.8911 14.1128 8.6261 5.1595 5.0969 8.4280 10.4187 5.3563 10.1624 7.6731 4.8360 10.3333 10.7243 7.0636 3.1771 3.2379 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