Gaussian 09 GINC-KIMIK2029 CBGUSER 000138540 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/CRV:4.3,5.3,7.1,8.1/rA:15O1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s4;s4;s5;s5;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13585.inp" -scrdir="/scratch/" chk=000138540.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 000138540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 2 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 8 8 8 6 7 6 7 15 5 6 8 9 7 10 11 12 13 14 1.2227 1.2222 1.3715 1.3705 1.014 1.5307 1.5096 1.5213 1.0956 1.5022 1.0949 1.094 1.0948 1.0958 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 6 6 8 4 4 4 7 7 10 1 1 3 2 2 3 4 4 4 12 12 13 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 15 15 6 8 9 8 9 9 7 10 11 10 11 11 3 4 4 3 5 5 12 13 14 13 14 14 114.1969 122.8946 122.908 104.4873 112.5241 110.2174 110.4143 108.974 110.0523 105.0456 110.8293 113.0271 108.7027 109.9344 109.1659 126.8695 125.1295 107.9921 127.1598 124.836 107.9969 110.8075 111.4649 110.7568 108.2674 108.0528 107.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 6 6 15 15 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 4 4 10 10 11 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 1 4 1 4 2 5 2 5 7 10 11 7 10 11 7 10 11 1 3 1 3 1 3 12 13 14 12 13 14 12 13 14 2 3 2 3 2 3 -179.5199 1.5279 0.7357 -178.2165 -178.9421 2.0073 0.8022 -178.2483 5.2306 -111.9968 125.0893 -114.582 128.1906 5.2767 122.1682 4.9408 -117.973 176.7589 -4.266 -62.0207 116.9544 58.966 -122.0589 -61.2688 59.3774 178.827 -177.5847 -56.9385 62.5111 62.0732 -177.2807 -57.8311 176.3597 -4.5621 -64.9722 114.1059 54.4653 -126.4565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1907 LenP2D= 7340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.73D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00271 0.01314 0.02063 0.02088 0.03240 0.04001 0.04381 0.04673 0.05514 0.05635 0.05702 0.06424 0.08724 0.09735 0.14348 0.15758 0.15982 0.16021 0.16221 0.20405 0.23299 0.24413 0.24999 0.28500 0.30331 0.31358 0.33115 0.34049 0.34160 0.34229 0.34248 0.34297 0.34647 0.43971 0.45581 0.49059 0.88507 0.94242 RFO step: Lambda=-8.32806116D-08. 1 2 0.00128686 0.00000095 0.00000693 0.00000689 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.36601 2.36490 2.66862 2.67070 1.93396 2.93519 2.91616 2.91865 2.09281 2.90078 2.08387 2.08849 2.08653 2.08851 2.08508 1.99976 2.14292 2.14048 1.82726 2.01484 1.92441 1.94414 1.85449 1.89203 1.85340 1.98576 1.95549 1.90726 1.89260 1.86756 2.18103 2.22743 1.87473 2.18056 2.23857 1.86398 1.92957 1.93774 1.92465 1.88897 1.89595 1.88567 3.10438 -0.03987 -0.02899 3.10994 3.12853 -0.02541 -0.02126 3.10797 -0.09905 -2.19760 1.96429 -2.24304 1.94160 -0.17969 1.88900 -0.20955 -2.33084 -3.05839 0.08596 -0.86923 2.27512 1.18794 -1.95089 -1.14984 0.94696 3.03637 3.05271 -1.13368 0.95573 1.01832 3.11511 -1.07866 -3.07561 0.07888 -0.92687 2.22762 1.10306 -2.02563 -0.00003 -0.00001 0.00006 0.00000 -0.00002 -0.00011 -0.00008 0.00004 0.00000 -0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00007 0.00007 0.00014 0.00011 0.00001 -0.00012 -0.00003 -0.00004 0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00006 0.00000 0.00006 0.00001 0.00016 -0.00005 0.00022 -0.00027 -0.00010 -0.00008 0.00023 -0.00012 0.00022 -0.00013 -0.00013 -0.00006 0.00018 -0.00012 -0.00006 0.00012 -0.00005 -0.00005 -0.00003 0.00002 -0.00001 0.00004 0.00003 -0.00043 -0.00065 -0.00050 -0.00072 -0.00069 -0.00043 -0.00062 -0.00036 -0.00165 -0.00201 -0.00190 -0.00203 -0.00239 -0.00229 -0.00197 -0.00233 -0.00223 0.00119 0.00142 0.00152 0.00175 0.00136 0.00159 0.00059 0.00052 0.00055 0.00029 0.00023 0.00026 0.00055 0.00049 0.00052 0.00159 0.00131 0.00194 0.00167 0.00183 0.00156 -0.00009 -0.00006 0.00007 -0.00007 -0.00004 -0.00026 -0.00024 0.00011 0.00000 -0.00022 0.00002 -0.00001 -0.00002 -0.00003 -0.00006 -0.00006 0.00000 0.00006 0.00001 -0.00022 0.00012 0.00003 0.00011 -0.00001 0.00010 -0.00004 -0.00005 0.00004 0.00002 -0.00007 -0.00005 0.00005 0.00000 0.00004 0.00001 -0.00004 -0.00012 -0.00001 0.00011 -0.00001 -0.00001 0.00003 0.00010 0.00023 -0.00004 0.00009 -0.00004 -0.00021 0.00010 -0.00007 0.00003 -0.00007 0.00009 0.00012 0.00002 0.00019 0.00021 0.00011 0.00027 -0.00002 -0.00015 -0.00027 -0.00040 -0.00020 -0.00034 0.00140 0.00130 0.00141 0.00152 0.00143 0.00153 0.00138 0.00129 0.00140 -0.00007 0.00010 -0.00003 0.00014 -0.00009 0.00009 -0.00002 0.00001 0.00020 0.00003 -0.00004 -0.00038 -0.00027 0.00006 0.00003 -0.00026 0.00000 0.00003 0.00000 -0.00003 -0.00008 -0.00010 -0.00001 0.00011 0.00004 -0.00007 0.00007 0.00024 -0.00016 -0.00011 0.00006 0.00018 -0.00017 0.00025 -0.00011 -0.00021 -0.00011 0.00022 -0.00011 -0.00004 0.00012 -0.00008 -0.00017 -0.00004 0.00014 -0.00002 0.00004 0.00006 -0.00033 -0.00042 -0.00054 -0.00063 -0.00074 -0.00064 -0.00053 -0.00043 -0.00162 -0.00208 -0.00181 -0.00191 -0.00237 -0.00210 -0.00176 -0.00222 -0.00195 0.00117 0.00127 0.00126 0.00135 0.00115 0.00125 0.00199 0.00183 0.00197 0.00181 0.00165 0.00178 0.00194 0.00178 0.00191 0.00151 0.00141 0.00191 0.00181 0.00174 0.00164 2.36599 2.36491 2.66882 2.67073 1.93392 2.93481 2.91589 2.91871 2.09285 2.90053 2.08387 2.08852 2.08653 2.08848 2.08500 1.99965 2.14291 2.14059 1.82730 2.01477 1.92448 1.94438 1.85433 1.89192 1.85345 1.98594 1.95532 1.90751 1.89249 1.86736 2.18091 2.22765 1.87462 2.18052 2.23869 1.86390 1.92940 1.93770 1.92479 1.88896 1.89599 1.88573 3.10406 -0.04029 -0.02953 3.10931 3.12780 -0.02605 -0.02179 3.10755 -0.10068 -2.19968 1.96248 -2.24495 1.93923 -0.18179 1.88724 -0.21177 -2.33279 -3.05722 0.08723 -0.86798 2.27647 1.18910 -1.94964 -1.14784 0.94879 3.03834 3.05452 -1.13204 0.95751 1.02026 3.11689 -1.07675 -3.07410 0.08029 -0.92496 2.22943 1.10481 -2.02399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000023 0.004979 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558638e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 4 4 5 5 5 8 8 8 6 7 6 7 15 5 6 8 9 7 10 11 12 13 14 1.252 1.2515 1.4122 1.4133 1.0234 1.5532 1.5432 1.5445 1.1075 1.535 1.1027 1.1052 1.1041 1.1052 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 6 6 7 5 5 5 6 6 8 4 4 4 7 7 10 1 1 3 2 2 3 4 4 4 12 12 13 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 15 15 6 8 9 8 9 9 7 10 11 10 11 11 3 4 4 3 5 5 12 13 14 13 14 14 114.5776 122.7804 122.6402 104.6944 115.442 110.2606 111.391 106.2544 108.4056 106.1918 113.7758 112.0415 109.2778 108.438 107.0034 124.9638 127.6222 107.4139 124.937 128.2606 106.798 110.5562 111.0245 110.2745 108.2303 108.6298 108.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 15 6 6 15 15 6 6 6 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 4 4 10 10 11 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 1 4 1 4 2 5 2 5 7 10 11 7 10 11 7 10 11 1 3 1 3 1 3 12 13 14 12 13 14 12 13 14 2 3 2 3 2 177.868 -2.2846 -1.6611 178.1862 179.2517 -1.4561 -1.2184 178.0738 -5.6754 -125.9132 112.5456 -128.5167 111.2454 -10.2957 108.2316 -12.0063 -133.5474 -175.233 4.9249 -49.8033 130.3547 68.0641 -111.7779 -65.8807 54.2566 173.9711 174.9075 -64.9552 54.7593 58.3455 178.4828 -61.8026 -176.2197 4.5193 -53.1055 127.6334 63.2009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/CRV:4.3,5.3,7.1,8.1/rA:15O1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s4;s4;s5;s5;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.598328 0.000000 2.321229 2.322831 0.000000 2.428536 3.591573 2.332131 0.000000 3.590978 2.418205 2.325250 1.530732 0.000000 1.222651 3.476206 1.371499 1.509572 2.403765 0.000000 3.475147 1.222203 1.370481 2.406945 1.502150 2.302180 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13247 0.85920 0.97511 0.83622 1.14641 1.22423 1.02884 0.28537 0.34166 0.35711 1.13247 0.85921 0.97567 0.83278 1.06411 1.30759 1.02791 0.20438 0.42812 0.35081 1.15915 0.83103 0.84325 0.65793 1.00916 1.01983 1.12495 0.03644 0.19745 0.44100 1.17422 0.81415 0.72907 0.54589 0.88530 0.86253 0.92415 0.02444 0.05001 0.16693 1.17417 0.81419 0.72836 0.62765 0.87126 0.91100 0.94195 0.04753 0.16655 0.25920 1.17449 0.81403 0.79800 0.20661 0.84955 0.92768 0.73880 0.07187 0.14083 0.15593 1.17449 0.81412 0.79830 0.20260 0.88363 0.88620 0.74692 0.05631 0.15655 0.15267 1.17421 0.81433 0.72762 0.68875 0.92212 0.91280 0.89310 0.20900 0.20638 0.16553 0.51613 0.21192 0.51124 0.21840 0.51064 0.22177 0.51394 0.25589 0.51336 0.26441 0.51168 0.23509 0.48569 0.15799 -0.7796 1.8513 0.4942 2.0687 -62.5469 -43.9758 -44.3737 -6.4863 1.1266 1.4597 -12.2481 6.3230 5.9251 -6.4863 1.1266 1.4597 -19.0893 -12.5136 3.8357 14.8583 7.2788 3.8788 2.6166 -2.9191 -1.9915 0.6554 -765.7987 -356.2158 -92.7318 -5.4284 5.4164 -8.1769 6.8089 -6.8434 4.1082 -183.6054 -122.5616 -77.7236 1.6449 -4.8755 6.2942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/CRV:4.3,5.3,7.1,8.1/rA:15O1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s4;s4;s5;s5;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.692813 0.000000 2.363953 2.364146 0.000000 2.511549 3.693268 2.383262 0.000000 3.675362 2.510293 2.368029 1.553237 0.000000 1.252041 3.566552 1.412171 1.543165 2.451513 0.000000 3.567204 1.251451 1.413273 2.469529 1.535027 2.377343 0.000000 3.074429 4.869397 3.576248 1.544483 2.618995 2.550564 3.697821 0.000000 2.859576 4.290790 3.031200 1.107470 2.197815 2.136483 3.130983 2.166114 0.000000 4.467225 2.823379 3.155717 2.238224 1.102738 3.274477 2.165652 3.326593 2.391120 0.000000 4.324012 2.865113 3.071481 2.218645 1.105181 3.164972 2.156585 2.666062 3.020739 1.774891 0.000000 4.101948 5.377323 4.437890 2.191378 2.933961 3.509665 4.288535 1.104144 2.497927 3.352294 2.820021 0.000000 3.380624 4.783983 3.634349 2.198108 2.853777 2.853591 3.720209 1.105195 3.095630 3.747666 2.555864 1.789999 0.000000 2.812950 5.692906 4.035761 2.187212 3.557418 2.760073 4.469629 1.103375 2.515967 4.238916 3.737216 1.793025 1.787234 0.000000 2.689001 2.687027 1.023406 3.366991 3.352056 2.146284 2.145906 4.485819 3.951795 4.087404 3.994195 5.406238 4.458555 4.831527 0.000000 3.4188280 1.7363945 1.2203677 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1905 LenP2D= 7277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.09D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -399.216451040780 -399.280160564484 -0.063709523704 -399.379125995772 -0.098965431289 -398.872547306995 0.506578688777 -399.419622423163 -0.547075116167 -399.459810935564 -0.040188512401 -399.462414655573 -0.002603720009 -399.462526925202 -0.000112269629 -399.462529560193 -0.000002634991 -399.462540723888 -0.000011163695 -399.462540519896 0.000000203992 -399.462540833529 -0.000000313633 -399.462540838782 -0.000000005253 -399.462540843084 -0.000000004302 -399.462540843241 -0.000000000157 -399.462540843281 -0.000000000040 -399.462540843282 -0.000000000001 -399.462540843 17 3.983238724891e+02 -1.682722565969e+03 5.106216189150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937780. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06705872e-01 7.28375068e-01 1.94420190e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.034821659 -0.033755782 -0.003614784 0.048081459 -0.009522722 -0.010568173 0.007356310 -0.028000270 -0.008505707 0.003910715 0.013475252 0.004532279 -0.007852218 0.006197471 0.005910767 -0.004220667 0.021905021 0.008332267 -0.004571284 0.022722228 0.008517145 -0.010963029 0.002518612 -0.003245855 -0.005602397 -0.000834623 0.003884487 0.005565701 0.004045624 0.003223393 0.002825430 0.004627203 -0.001270779 0.000209119 0.005926759 0.001200393 0.003333662 -0.000200581 -0.005682112 -0.005508578 -0.001813313 -0.000304740 0.002257436 -0.007290879 -0.002408583 0.048081459 0.013140086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -399.472091002536 -399.472224753626 -0.000133751090 -399.472224804748 -0.000000051123 -399.472225065841 -0.000000261092 -399.472237658072 -0.000012592231 -399.472237681029 -0.000000022957 -399.472237689473 -0.000000008444 -399.472237710123 -0.000000020650 -399.472237714200 -0.000000004077 -399.472237714295 -0.000000000094 -399.472237714296 -0.000000000001 -399.472237714297 -0.000000000001 -399.472237714 12 3.976515912586e+02 -1.664396475671e+03 5.019226132219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936683. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 O O O O O O 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 -18.769725 -18.769461 -14.063210 -10.034159 -10.031205 -9.943144 -9.932338 -9.907707 -0.990096 -0.972938 -0.883844 -0.756332 -0.670924 -0.617188 -0.572500 -0.548630 -0.461810 -0.447127 -0.412754 -0.404017 -0.390256 -0.383647 -0.373652 -0.361942 -0.342528 -0.333503 -0.311512 -0.263478 -0.245184 -0.220931 -0.078457 -0.031999 0.053015 0.079269 0.081943 0.103356 0.117853 0.123243 0.132888 0.145476 0.163272 0.166772 0.191297 0.199320 0.224510 0.249200 0.254273 0.263962 0.272259 0.299571 0.324201 0.341852 0.343981 0.350095 0.375559 0.397026 0.410280 0.413533 0.452528 0.461323 0.494144 0.500266 0.555980 0.593100 0.637794 0.677910 0.706649 0.750266 0.778851 0.796296 0.827693 0.861517 0.879020 0.917459 0.940519 0.958705 0.990796 1.066333 1.080117 1.100031 1.114252 1.235288 1.331763 1.372079 1.638426 1.670298 22.329853 22.429365 22.534889 22.606371 22.637428 31.431473 41.516891 41.530771 29.117136 29.117213 22.043547 15.958158 15.957393 15.957729 15.955550 15.957147 2.410933 2.660253 2.221847 1.472851 1.553902 1.739825 1.551481 1.454813 1.061407 1.614566 1.487058 1.646214 1.768182 1.466450 1.976699 1.553002 1.352561 1.329928 1.553931 2.172735 2.292226 2.421056 2.206945 2.077476 1.440424 1.215320 1.056145 1.367246 1.316545 1.650587 1.323598 1.624957 1.491494 1.229678 1.271661 1.177920 1.374718 1.644097 1.523625 1.682257 2.116763 1.449612 1.748000 2.178144 1.528492 2.030084 2.380035 2.012798 1.992637 1.575848 1.703789 2.520474 3.304323 2.769950 2.214728 2.507714 2.108191 2.336766 2.312307 2.549632 2.692738 2.811995 2.962852 2.694974 3.015400 3.114479 2.852333 2.770584 2.867391 2.612169 2.633157 2.660151 2.633836 2.692351 3.673000 2.932929 5.114739 5.138874 57.409411 57.405987 57.404530 57.393622 57.375060 80.076978 105.844722 105.844367 3.976515912586D+02 PT450S 2017-07-12T13:51:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.186624 -0.183035 -0.320190 -0.176689 -0.541880 0.122209 0.128206 -0.713846 0.271949 0.270365 0.267591 0.230170 0.222232 0.253223 0.356320 0.00000 -9.94314 -9.93234 -9.90771 -0.99010 -0.97294 -0.88384 -0.75633 -0.67092 -0.61719 -0.57250 -0.54863 -0.46181 -0.44713 -0.41275 -0.40402 -0.39026 -0.38365 -0.37365 -0.36194 -0.34253 -0.33350 -0.31151 -0.26348 -0.24518 -0.22093 -0.07846 -0.03200 0.05302 0.07927 0.08194 0.10336 0.11785 0.12324 0.13289 0.14548 0.16327 0.16677 0.19130 0.19932 0.22451 0.24920 0.25427 0.26396 0.27226 0.29957 0.32420 0.34185 0.34398 0.35009 0.37556 0.39703 0.41028 0.41353 0.45253 0.46132 0.49414 0.50027 0.55598 0.59310 0.63779 0.67791 0.70665 0.75027 0.77885 0.79630 0.82769 0.86152 0.87902 0.91746 0.94052 0.95871 0.99080 1.06633 1.08012 1.10003 1.11425 1.23529 1.33176 1.37208 1.63843 1.67030 22.32985 22.42936 22.53489 22.60637 22.63743 31.43147 41.51689 41.53077 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 O|O|O|O|O|O|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 -18.76973 -18.76946 -14.06321 -10.03416 -10.03120 -9.94314 -9.93234 -9.90771 -0.99010 -0.97294 -0.88384 -0.75633 -0.67092 -0.61719 -0.57250 -0.54863 -0.46181 -0.44713 -0.41275 -0.40402 -0.39026 -0.38365 -0.37365 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13254 0.85914 0.97874 0.84947 1.14598 1.20734 1.01927 0.30107 0.34925 0.36048 1.13254 0.85915 0.97941 0.84743 1.04748 1.30724 1.01739 0.21354 0.43277 0.36210 1.15924 0.83103 0.83950 0.69673 0.98527 1.00365 1.11789 0.06390 0.21065 0.46000 1.17430 0.81417 0.72731 0.56962 0.87168 0.84507 0.91804 0.01714 0.05641 0.16203 1.17423 0.81422 0.72661 0.65158 0.85750 0.89347 0.94235 0.05324 0.15128 0.26152 1.17462 0.81407 0.79828 0.24858 0.82971 0.90866 0.72027 0.06282 0.13103 0.16213 1.17462 0.81415 0.79896 0.24103 0.86699 0.87355 0.71812 0.04403 0.14910 0.16254 1.17424 0.81437 0.72598 0.70147 0.90819 0.90604 0.89480 0.19742 0.19610 0.18111 0.51065 0.22293 0.50760 0.22735 0.50558 0.23145 0.51006 0.26588 0.50943 0.27029 0.50741 0.24022 0.48192 0.16432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.203274 -0.199047 -0.367854 -0.155770 -0.526005 0.149815 0.156916 -0.699709 0.266417 0.265054 0.262974 0.224067 0.220282 0.252367 0.353769 0.00000 -3.48913504e-01 8.70188948e-01 1.87103103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8868 2.2118 0.4756 2.4300 -62.9582 -43.8802 -44.8686 -5.6658 -1.1298 0.6337 -12.3892 6.6888 5.7004 -5.6658 -1.1298 0.6337 -25.4416 -10.6889 2.7844 14.3786 10.8277 1.4850 2.0878 -1.0555 -0.2886 2.1207 -832.1448 -377.1763 -85.1060 14.5499 -31.1668 3.9880 2.1794 -28.2136 -1.3307 -195.4234 -129.2573 -79.6089 -1.6701 -13.8650 10.9300 0 -399.4722377 8.005E-9 5.645E-5 -9.2110595,4.9729417,4.2381178,-4.212393,-0.8399933,0.471148 C01 [X(C5H7N1O2)] -0.3489135 0.8701889 0.1871031 @ 0.000042377 -0.000000746 -0.000007115 -0.000012239 -0.000014339 0.000007884 0.000080604 -0.000066336 -0.000023858 0.000190405 -0.000083512 0.000023563 -0.000099058 -0.000139264 -0.000021759 -0.000124049 0.000116304 0.000042097 -0.000027630 0.000116786 -0.000002456 -0.000067693 0.000018472 -0.000046421 -0.000024990 -0.000010512 -0.000011554 0.000009700 0.000027588 -0.000008041 0.000005441 0.000011494 0.000009552 0.000018491 -0.000003629 0.000006972 -0.000000589 -0.000003170 0.000016948 0.000020961 0.000015568 0.000014753 -0.000011731 0.000015295 -0.000000565 106.059 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/CRV:4.3,5.3,7.1,8.1/rA:15O1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s4;s4;s5;s5;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000138540 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/CRV:4.3,5.3,7.1,8.1/rA:15O1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s4;s4;s5;s5;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14112.inp" -scrdir="/scratch/" chk=000138540-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 000138540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 2 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 (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| 0.000218 0.000061 0.007360 0.002776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.345977e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 365.3500233865 94 220 94 30 30 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/CRV:4.3,5.3,7.1,8.1/rA:15O1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s4;s4;s5;s5;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.692813 0.000000 2.363953 2.364147 0.000000 2.511549 3.693268 2.383262 0.000000 3.675362 2.510293 2.368030 1.553237 0.000000 1.252041 3.566552 1.412171 1.543165 2.451513 0.000000 3.567205 1.251451 1.413273 2.469530 1.535028 2.377343 0.000000 3.074429 4.869397 3.576249 1.544483 2.618995 2.550564 3.697822 0.000000 2.859576 4.290789 3.031200 1.107469 2.197814 2.136483 3.130983 2.166113 0.000000 4.467225 2.823379 3.155717 2.238224 1.102738 3.274477 2.165653 3.326593 2.391120 0.000000 4.324013 2.865113 3.071481 2.218645 1.105181 3.164973 2.156585 2.666062 3.020739 1.774891 0.000000 4.101948 5.377323 4.437890 2.191377 2.933961 3.509665 4.288535 1.104143 2.497927 3.352294 2.820021 0.000000 3.380624 4.783983 3.634349 2.198108 2.853777 2.853591 3.720209 1.105195 3.095629 3.747666 2.555864 1.789998 0.000000 2.812950 5.692906 4.035761 2.187212 3.557418 2.760074 4.469630 1.103376 2.515967 4.238916 3.737216 1.793025 1.787234 0.000000 2.689002 2.687027 1.023406 3.366991 3.352056 2.146285 2.145906 4.485819 3.951795 4.087404 3.994195 5.406238 4.458554 4.831528 0.000000 C5H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:8,5,4,7,6,3,2,1/CRV:4.3,5.3,7.1,8.1/rA:15O1O1NCCC3C3CHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s4;s4;s5;s5;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 3.4188271 1.7363946 1.2203676 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= 1953 NPrTT= 10059 LenC2= 1905 LenP2D= 7277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.09D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -399.225329131209 -399.278502514642 -0.053173383433 -399.385003044464 -0.106500529822 -398.804573375605 0.580429668859 -399.423849746436 -0.619276370831 -399.463880357198 -0.040030610762 -399.471606463391 -0.007726106193 -399.472209051076 -0.000602587685 -399.472217893855 -0.000008842779 -399.472208261507 0.000009632349 -399.472207651222 0.000000610285 -399.472208384952 -0.000000733731 -399.472208388148 -0.000000003196 -399.472208394275 -0.000000006127 -399.472208394647 -0.000000000372 -399.472208394712 -0.000000000065 -399.472208394718 -0.000000000006 -399.472208395 17 3.976517854839e+02 -1.664396786128e+03 5.019227688631e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10936839. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10930713. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.00D-15 2.08D-09 XBig12= 1.45D+02 9.73D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.00D-15 2.08D-09 XBig12= 7.40D+01 2.24D+00. 45 vectors produced by pass 2 Test12= 4.00D-15 2.08D-09 XBig12= 2.20D-01 5.93D-02. 45 vectors produced by pass 3 Test12= 4.00D-15 2.08D-09 XBig12= 8.88D-05 1.38D-03. 29 vectors produced by pass 4 Test12= 4.00D-15 2.08D-09 XBig12= 9.03D-09 1.09D-05. 4 vectors produced by pass 5 Test12= 4.00D-15 2.08D-09 XBig12= 5.18D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 213 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.166 4.773 64.978 1.811 -1.727 42.531 162.229 27.409 110.349 6.905 -3.743 67.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.300S 2017-07-12T13:53:11.000+02:00 -18.76972 -18.76946 -14.06321 -10.03416 -10.03120 -9.94313 -9.93233 -9.90770 -0.99009 -0.97294 -0.88384 -0.75633 -0.67092 -0.61719 -0.57250 -0.54863 -0.46180 -0.44712 -0.41275 -0.40401 -0.39025 -0.38365 -0.37365 -0.36194 -0.34253 -0.33350 -0.31151 -0.26348 -0.24518 -0.22093 -0.07846 -0.03199 0.05302 0.07928 0.08195 0.10336 0.11786 0.12325 0.13289 0.14548 0.16328 0.16677 0.19130 0.19933 0.22451 0.24920 0.25429 0.26396 0.27228 0.29958 0.32420 0.34186 0.34396 0.35009 0.37557 0.39701 0.41029 0.41357 0.45255 0.46133 0.49415 0.50026 0.55600 0.59311 0.63780 0.67792 0.70665 0.75027 0.77885 0.79632 0.82771 0.86151 0.87903 0.91747 0.94054 0.95871 0.99079 1.06634 1.08012 1.10003 1.11425 1.23529 1.33174 1.37208 1.63842 1.67029 22.32986 22.42937 22.53490 22.60638 22.63744 31.43148 41.51689 41.53078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.203277 -0.199033 -0.367833 -0.155545 -0.525978 0.149699 0.156909 -0.699765 0.266357 0.265018 0.262950 0.224067 0.220293 0.252364 0.353774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.203277 -0.199033 -0.014060 0.110812 0.001990 0.149699 0.156909 -0.003041 0.00000 4.53702008e-01 -8.21654383e-01 1.81535606e-01 8.21658659e+01 4.77305348e+00 6.49783743e+01 1.81129351e+00 -1.72732427e+00 4.25312588e+01 -12.7516 -10.4954 -8.6340 -0.0004 0.0003 0.0009 51.8430 148.9975 218.7785 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 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 51.6968 148.9964 218.7719 241.4054 339.5209 376.5464 526.3521 527.5959 582.0343 609.5794 683.6308 757.7666 774.7709 873.4718 906.1363 923.9000 1033.7772 1082.4735 1123.9878 1169.3932 1195.0878 1231.8090 1280.2281 1283.9344 1305.8007 1325.6423 1392.3089 1444.5875 1474.5229 1480.6819 1665.1291 1702.9428 2990.0488 3004.2559 3021.9932 3084.5673 3088.8929 3100.2335 3547.1345 2.7366 9.0909 1.0455 3.1675 3.1214 4.3899 2.8363 3.3847 5.3020 10.2667 2.8740 1.5850 2.7605 3.3202 1.5807 2.0010 1.6582 1.9760 1.9212 2.0303 1.8182 1.9930 1.9937 1.6104 2.0542 1.7507 1.1951 1.0839 1.0453 1.0514 7.6166 12.4592 1.0358 1.0831 1.0633 1.1008 1.1000 1.1004 1.0790 0.0043 0.1189 0.0295 0.1088 0.2120 0.3667 0.4630 0.5551 1.0582 2.2477 0.7914 0.5362 0.9763 1.4925 0.7647 1.0063 1.0441 1.3642 1.4300 1.6358 1.5300 1.7817 1.9253 1.5641 2.0637 1.8127 1.3650 1.3327 1.3391 1.3581 12.4426 21.2882 5.4561 5.7595 5.7214 6.1707 6.1837 6.2313 7.9991 0.3050 11.5422 0.1880 1.9405 8.2036 12.8652 2.3288 15.5662 9.3031 6.3643 12.7962 91.3892 52.2504 5.0758 2.4095 7.5315 19.0188 10.4358 9.6935 117.2998 78.5139 62.6330 46.5098 18.4270 27.7889 16.0245 18.0363 16.0888 11.8654 10.3271 653.8848 56.1301 21.4766 8.6561 5.9137 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