Gaussian 09 GINC-KIMIK2023 CBGUSER 000107792 EM64L-G09RevD.01 1-Aug-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 82.0376 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13OO1NC3CCHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18862.inp" -scrdir="/scratch/" chk=000107792.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 000107792 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 4 5 5 5 6 6 6 3 13 3 4 5 6 7 8 9 10 11 12 1.425 0.972 1.2735 1.3128 1.4945 1.4936 1.0935 1.0932 1.0934 1.0937 1.0937 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 2 3 3 5 4 4 4 7 7 8 4 4 4 10 10 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 13 2 4 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 101.5316 117.6206 120.5257 121.853 118.9596 118.3833 122.5982 109.3877 110.2267 110.66 108.777 109.5227 108.2328 110.4059 109.6873 110.2794 109.5657 108.3058 108.5594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 1 1 2 2 3 3 3 6 6 6 3 3 3 5 5 5 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 4 5 6 5 6 7 8 9 7 8 9 10 11 12 10 11 12 0.1537 179.8528 0.3129 177.5955 179.9991 -2.7184 73.1845 -167.2559 -47.5669 -103.9776 15.582 135.271 54.7851 -66.0522 174.4366 -128.0372 111.1255 -8.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1259 LenP2D= 4901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00666 0.00952 0.01270 0.02743 0.03843 0.06668 0.07138 0.07312 0.07570 0.12954 0.15150 0.15836 0.16025 0.16050 0.16148 0.16795 0.18189 0.21666 0.25979 0.27493 0.32707 0.33718 0.34334 0.34391 0.34446 0.34512 0.34530 0.36696 0.40463 0.52869 0.64324 0.65939 RFO step: Lambda=-1.81383387D-08. 1 2 3 0.00202847 0.00000306 0.00000000 0.00000302 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.86387 1.89035 2.46095 2.51451 2.84101 2.85317 2.09248 2.09291 2.07627 2.09127 2.09122 2.08160 1.73844 2.01122 2.01109 2.26088 2.13323 2.01862 2.13133 1.92375 1.92541 1.95311 1.86469 1.89798 1.89643 1.94150 1.94182 1.91873 1.85651 1.90171 1.90201 0.00427 -3.13745 -0.00006 -3.13964 3.14138 0.00180 2.13226 -2.09583 0.01781 -1.01147 1.04362 -3.12593 1.03667 -1.02986 -3.13848 -2.10292 2.11375 0.00512 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00011 0.00006 0.00003 -0.00003 0.00001 -0.00007 0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 -0.00023 -0.00010 0.00033 0.00023 -0.00005 -0.00014 0.00009 -0.00020 0.00008 -0.00001 -0.00007 0.00001 0.00004 0.00006 -0.00003 -0.00124 -0.00113 -0.00011 -0.00050 0.00001 -0.00037 -0.00389 -0.00366 -0.00369 -0.00348 -0.00326 -0.00329 -0.00084 -0.00083 -0.00076 -0.00122 -0.00121 -0.00114 -0.00014 0.00004 0.00010 0.00005 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00013 0.00000 0.00005 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00007 -0.00005 -0.00003 0.00004 0.00001 0.00006 0.00005 -0.00007 0.00002 -0.00007 -0.00058 -0.00066 -0.00002 -0.00004 -0.00012 -0.00013 -0.00016 -0.00024 -0.00018 -0.00014 -0.00022 -0.00016 -0.00115 -0.00112 -0.00110 -0.00117 -0.00113 -0.00112 -0.00008 0.00002 -0.00001 0.00011 0.00002 0.00001 0.00003 -0.00006 0.00002 -0.00003 0.00004 0.00000 0.00007 -0.00001 0.00004 -0.00004 -0.00021 -0.00014 0.00035 0.00025 -0.00011 -0.00008 0.00004 -0.00023 0.00013 0.00000 -0.00001 0.00006 -0.00003 0.00008 -0.00010 -0.00182 -0.00179 -0.00014 -0.00054 -0.00011 -0.00051 -0.00405 -0.00391 -0.00387 -0.00362 -0.00348 -0.00345 -0.00199 -0.00195 -0.00185 -0.00239 -0.00235 -0.00225 2.86379 1.89037 2.46094 2.51461 2.84104 2.85318 2.09251 2.09285 2.07629 2.09123 2.09126 2.08160 1.73851 2.01121 2.01113 2.26084 2.13302 2.01848 2.13168 1.92400 1.92530 1.95304 1.86473 1.89775 1.89656 1.94150 1.94181 1.91878 1.85648 1.90178 1.90191 0.00245 -3.13924 -0.00020 -3.14018 3.14128 0.00130 2.12821 -2.09973 0.01393 -1.01510 1.04014 -3.12938 1.03468 -1.03180 -3.14034 -2.10530 2.11140 0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.005781 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.593626e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 4 5 5 5 6 6 6 3 13 3 4 5 6 7 8 9 10 11 12 1.5155 1.0003 1.3023 1.3306 1.5034 1.5098 1.1073 1.1075 1.0987 1.1067 1.1066 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 2 3 3 5 4 4 4 7 7 8 4 4 4 10 10 11 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 13 2 4 4 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 99.6052 115.2342 115.2269 129.5389 122.2251 115.6587 122.1162 110.223 110.3179 111.9051 106.8386 108.7464 108.6575 111.2396 111.258 109.935 106.3704 108.9598 108.9772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 1 1 2 2 3 3 3 6 6 6 3 3 3 5 5 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 4 5 6 5 6 7 8 9 7 8 9 10 11 12 10 11 0.2448 -179.7627 -0.0034 -179.8881 179.9879 0.1032 122.1696 -120.082 1.0202 -57.9531 59.7953 -179.1025 59.3966 -59.0064 -179.8219 -120.4882 121.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13OO1NC3CCHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.309784 0.000000 1.424987 1.273513 0.000000 2.377880 2.260490 1.312778 0.000000 2.761360 3.611774 2.420086 1.494495 0.000000 3.741646 2.705434 2.412096 1.493556 2.620936 0.000000 2.904685 3.998353 2.813119 2.124708 1.093542 3.218910 0.000000 3.825584 4.386167 3.310639 2.134993 1.093163 2.704760 1.777757 0.000000 2.571985 3.897532 2.666475 2.140607 1.093425 3.415846 1.786219 1.771594 0.000000 4.068632 2.625202 2.695191 2.136822 3.377748 1.093705 4.128388 3.464938 3.948000 0.000000 4.086315 2.796134 2.758527 2.127829 3.270202 1.093749 3.562216 3.440658 4.175072 1.787090 0.000000 4.511787 3.774155 3.313007 2.134918 2.692934 1.093281 3.317002 2.326626 3.548509 1.772732 1.775598 0.000000 0.971977 2.216714 1.878588 3.092869 3.700552 4.287902 3.826634 4.748882 3.513001 4.461094 4.519878 5.178505 0.000000 4.8602503 3.5704640 2.1140336 -9.89875 -1.08798 -0.95298 -0.80191 -0.67349 -0.64576 -0.55659 -0.45121 -0.45031 -0.44193 -0.38396 -0.37770 -0.36575 -0.36261 -0.35934 -0.32224 -0.27089 -0.22467 -0.17848 -0.03980 0.01435 0.06232 0.09912 0.11080 0.12297 0.14507 0.15683 0.16508 0.20550 0.21049 0.21945 0.22897 0.23745 0.27546 0.29357 0.31876 0.35475 0.37747 0.45529 0.47960 0.50681 0.53759 0.54422 0.56041 0.64266 0.65389 0.66120 0.73245 0.77697 0.84443 0.88600 0.89174 0.93475 1.01096 1.05321 1.07832 1.11561 1.13477 1.20934 1.25574 1.29533 1.59626 1.73819 22.41163 22.61491 22.64305 31.35026 41.45614 41.56627 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 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 -18.82083 -18.75197 -14.15928 -9.94711 -9.89922 -9.89875 -1.08798 -0.95298 -0.80191 -0.67349 -0.64576 -0.55659 -0.45121 -0.45031 -0.44193 -0.38396 -0.37770 -0.36575 -0.36261 -0.35934 -0.32224 -0.27089 -0.22467 -0.17848 -0.03980 0.01435 0.06232 0.09912 0.11080 0.12297 0.14507 0.15683 0.16508 0.20550 0.21049 0.21945 0.22897 0.23745 0.27546 0.29357 0.31876 0.35475 0.37747 0.45529 0.47960 0.50681 0.53759 0.54422 0.56041 0.64266 0.65389 0.66120 0.73245 0.77697 0.84443 0.88600 0.89174 0.93475 1.01096 1.05321 1.07832 1.11561 1.13477 1.20934 1.25574 1.29533 1.59626 1.73819 22.41163 22.61491 22.64305 31.35026 41.45614 41.56627 0.58053 0.00003 0.00000 0.00000 0.00000 0.00000 -0.07077 -0.10436 0.02239 -0.02109 0.00445 0.02141 -0.02597 0.00065 -0.02219 -0.04036 0.00753 -0.02775 -0.00604 0.01260 -0.01058 0.00019 -0.00478 0.00081 0.00200 0.05551 0.02771 0.00353 0.00494 0.00080 -0.00407 0.00064 0.00577 0.00243 0.00717 0.00384 -0.00951 -0.00127 -0.01226 0.00587 -0.00151 0.00109 -0.00003 -0.00149 0.00448 -0.02132 0.00966 0.00647 -0.01312 -0.00329 0.00163 0.01329 -0.00115 -0.02363 -0.00202 -0.00096 0.01658 0.04278 0.03114 -0.00813 0.00990 0.00803 0.01475 -0.00567 0.00436 0.00722 0.10812 0.09192 -0.00138 0.00092 0.00147 0.00203 -1.63129 0.57809 0.45929 0.00005 -0.00001 0.00000 0.00003 0.00001 -0.09395 -0.13877 0.02992 -0.02820 0.00599 0.02864 -0.03495 0.00088 -0.02976 -0.05407 0.01008 -0.03731 -0.00811 0.01681 -0.01424 0.00026 -0.00601 0.00110 0.00270 0.07446 0.03722 0.00471 0.00628 0.00090 -0.00511 0.00129 0.00829 0.00302 0.00981 0.00587 -0.01274 -0.00167 -0.01620 0.00846 -0.00220 0.00154 -0.00024 -0.00308 0.00602 -0.03077 0.01073 0.00804 -0.01675 -0.00505 0.00247 0.01965 -0.00167 -0.03441 -0.00271 -0.00277 0.02653 0.06477 0.04618 -0.01271 0.01488 0.01217 0.02217 -0.01126 0.00753 0.00865 0.18356 0.15585 0.00029 -0.00017 -0.00032 -0.00146 1.77770 -0.63215 0.00889 -0.00021 0.00006 0.00002 -0.00025 -0.00005 0.26793 0.40166 -0.08960 0.08385 -0.01778 -0.08225 0.10880 -0.00319 0.08808 0.15932 -0.02935 0.11287 0.02409 -0.04885 0.04363 -0.00079 0.00578 -0.00345 -0.00813 -0.20893 -0.10145 -0.01313 -0.00787 0.00365 0.00457 -0.01408 -0.03621 -0.00212 -0.03097 -0.03607 0.03530 0.00397 0.03710 -0.03896 0.01106 -0.00595 0.00625 0.03857 -0.01689 0.14025 0.03711 0.00090 0.01108 0.02680 -0.01394 -0.09366 0.00728 0.15753 0.00168 0.05906 -0.18870 -0.37882 -0.23398 0.08203 -0.08280 -0.07073 -0.12204 0.12599 -0.05331 0.03383 -1.65599 -1.43674 0.00646 -0.00782 -0.00847 -0.00492 -0.43501 0.16953 -0.00790 0.00071 0.00071 -0.00037 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-0.07408 0.05851 -0.02996 -0.04578 0.09664 -0.06558 -0.12919 0.00568 -0.18669 0.02243 0.10275 -0.03936 -0.01309 -0.07431 -0.09153 0.00845 -0.00211 -0.02623 0.00123 -0.01912 -0.06263 -0.01387 -0.09453 -0.09989 0.00484 0.01239 0.03139 -0.01179 0.02882 0.06837 0.07808 0.02061 0.00214 0.03254 -0.00013 -0.05660 -0.04360 -0.04988 -0.05473 -0.14593 -0.08347 -0.16451 -0.05780 0.00181 -0.18643 -0.15319 0.20289 -0.07694 -0.07614 -0.00270 -1.00669 0.49079 0.59722 0.67138 0.29180 0.09611 0.06147 -0.05345 0.02188 -0.01070 -0.00336 0.00164 0.00072 0.00334 -0.00043 0.00012 0.00008 0.00116 0.00392 0.00038 -0.00729 0.00910 -0.01030 0.00961 -0.01275 0.01984 -0.02279 -0.02545 0.05096 -0.03298 -0.07674 -0.01183 -0.11852 0.02929 0.07340 -0.02938 -0.01557 -0.09298 -0.23173 0.06227 0.09500 -0.95652 0.05817 -0.24846 -1.04571 0.04392 -1.36833 -1.19923 -0.41280 -0.14900 -0.23748 0.25402 0.23645 0.37403 0.68107 0.04504 -0.21842 -0.21488 0.04213 -0.68182 -0.50900 -0.39038 -0.26731 -0.03834 -0.01874 -0.52296 0.22814 -0.13374 0.55414 0.12282 -0.95741 0.56309 -1.03078 -0.08323 1.65479 -1.27103 -1.54084 -0.46165 -0.36217 0.05359 0.30781 0.35208 -0.11595 0.11066 0.07441 -0.00237 0.02844 -0.02555 0.00002 -0.00006 -0.00005 -0.00017 -0.00032 -0.00013 0.00096 -0.00211 0.02089 0.09140 -0.06216 0.08035 -0.00959 0.01263 0.00254 -0.09547 0.07154 0.20712 0.07880 0.07290 -0.11840 0.00359 0.02786 0.00850 0.00810 -0.03301 0.01574 -0.00244 0.04149 -0.07319 -0.00707 0.01386 0.07938 -0.00190 -0.06771 -0.11910 0.06345 0.02252 -0.11244 -0.01807 -0.00538 0.00413 -0.00316 -0.07917 -0.06373 -0.08902 0.00885 -0.04038 0.06884 -0.07561 -0.04818 -0.12604 0.00052 0.18654 -0.00766 -0.03218 0.29851 -0.08380 0.07091 -0.69042 0.51522 0.37969 -0.62884 0.69106 0.62083 0.07131 0.09571 -0.13952 0.01536 -0.00772 -0.00817 0.00260 0.00124 0.00718 0.00000 0.00010 0.00009 -0.00048 0.00336 0.00063 0.00021 -0.00219 -0.01259 0.01924 -0.00370 0.02325 0.01485 0.00256 0.00678 -0.04862 0.05313 0.13928 0.05749 0.09762 -0.10275 0.01098 0.08026 0.00679 0.03024 -0.01844 0.21431 -0.62384 0.12980 -0.67034 -0.33183 -0.14815 1.32878 -0.24769 -0.39958 -1.16867 1.40516 0.31979 -0.72369 -0.31158 0.10858 -0.00472 0.58650 0.29743 0.35493 -0.75867 -0.39581 -0.17201 -0.19037 -0.67415 -0.13243 -0.10262 -0.05393 -0.00135 1.06464 0.76430 -0.76688 0.49177 -0.59145 1.29488 -1.15983 -0.79584 1.21859 -0.54431 -1.13237 0.11280 -0.06785 0.22362 -0.05456 0.08756 0.11107 -0.00515 -0.00511 -0.01900 0.00033 -0.00005 -0.00002 0.00014 -0.00002 0.00012 0.06623 0.11682 -0.06442 0.08622 -0.01392 -0.17662 -0.09132 0.00616 -0.04309 -0.15281 0.03307 -0.07136 -0.01427 0.05521 -0.02957 0.00081 0.01330 0.00229 0.00493 0.05713 0.19152 0.03299 -0.00328 0.03652 -0.01277 -0.02044 -0.02343 -0.00352 0.05719 0.01066 0.03306 0.00816 -0.01131 0.01093 -0.00661 0.00450 -0.00161 0.04465 0.04614 -0.08556 -0.13676 -0.09564 0.27939 0.10060 0.04424 0.07459 -0.03127 -0.52266 0.11886 -0.27700 0.25812 1.03255 0.33378 -0.12468 0.16895 0.05037 0.23495 0.20552 -0.17118 0.23819 -0.51824 -0.41008 -0.00569 -0.00478 -0.00114 0.00177 -0.02894 0.01226 0.00098 0.00025 0.00000 0.00015 0.00058 0.00063 -0.00260 0.00591 -0.02351 0.03815 0.00340 -0.08808 -0.02674 0.00326 -0.01288 -0.10330 0.02590 -0.04427 -0.00947 0.04221 -0.02488 0.00179 -0.05349 0.00383 0.01809 0.32813 1.46300 0.25403 0.21759 0.41757 0.01149 0.11519 -0.06965 -0.06039 0.02321 -0.04838 0.34420 0.06097 0.42463 -0.04434 -0.00446 -0.01808 0.08745 -0.13483 -0.14343 0.08923 -0.15696 -0.07658 0.21242 0.56961 0.11020 -0.18720 0.04167 1.12667 -0.80465 0.06681 -1.29108 -0.75306 -0.14010 0.08369 0.04008 -0.00212 -0.12512 0.48816 -0.17154 0.41418 -0.10254 0.16336 -0.03045 -0.00067 0.02386 0.00564 -0.05073 -0.00785 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13249 0.85918 0.96461 0.91728 0.96700 1.07046 1.36281 0.20414 0.35533 0.54230 1.13263 0.85902 0.97283 0.93791 1.21860 0.91393 1.20354 0.41055 0.23441 0.45563 1.15947 0.83069 0.88889 0.55704 0.99847 0.89240 1.09348 0.12648 0.04991 0.33356 1.17424 0.81441 0.75823 0.26971 0.80011 0.93080 0.85544 -0.06282 -0.02964 0.19118 1.17415 0.81436 0.72819 0.68691 0.93471 0.88101 0.94022 0.21159 0.14056 0.22883 1.17417 0.81435 0.72992 0.68442 0.91195 0.89401 0.94402 0.19493 0.14536 0.23487 0.51064 0.24351 0.51306 0.26549 0.50998 0.23837 0.50804 0.23462 0.50882 0.23894 0.51331 0.27196 0.48534 0.14270 1.4090 -1.3821 -0.0692 1.9749 -30.5399 -40.0647 -36.1430 2.9706 0.0406 -0.0859 5.0426 -4.4822 -0.5605 2.9706 0.0406 -0.0859 -24.3763 0.9649 -0.7459 4.7340 -5.6827 0.4512 -3.7517 1.2090 0.5677 0.0454 -319.0560 -307.9770 -45.5280 13.6112 3.5436 0.5587 -0.0951 -1.1907 0.5418 -122.3783 -74.4609 -53.3360 -0.3495 -0.3474 -0.3169 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13OO1NC3CCHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.382315 0.000000 1.515494 1.302280 0.000000 2.405450 2.381751 1.330619 0.000000 2.779980 3.735004 2.482786 1.503400 0.000000 3.792331 2.835939 2.406238 1.509832 2.636914 0.000000 3.561322 4.391866 3.214007 2.153417 1.107294 2.921426 0.000000 3.540064 4.383673 3.203883 2.154788 1.107520 2.935508 1.778536 0.000000 2.276520 3.924025 2.625066 2.167916 1.098712 3.557785 1.793111 1.792298 0.000000 4.152313 2.829097 2.725358 2.171375 3.370787 1.106650 3.865761 3.445454 4.214053 0.000000 4.152025 2.823109 2.722973 2.171587 3.374594 1.106627 3.443893 3.884462 4.210027 1.771898 0.000000 4.556397 3.917244 3.324798 2.151063 2.695186 1.101535 2.712889 2.740203 3.766134 1.797270 1.797446 0.000000 1.000331 2.245797 1.950204 3.139511 3.745456 4.356442 4.504053 4.484292 3.274449 4.577337 4.574019 5.246761 0.000000 4.6593939 3.4127507 2.0199171 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6475 LenC2= 1258 LenP2D= 4869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -322.986586493746 -323.056465386321 -0.069878892575 -323.069084539526 -0.012619153205 -322.299972922442 0.769111617084 -323.168145301725 -0.868172379283 -323.205294764406 -0.037149462682 -323.221257676106 -0.015962911699 -323.222003012410 -0.000745336304 -323.222019265039 -0.000016252628 -323.222024062952 -0.000004797913 -323.222023451945 0.000000611007 -323.222024125053 -0.000000673108 -323.222024137129 -0.000000012076 -323.222024139157 -0.000000002028 -323.222024139370 -0.000000000212 -323.222024139378 -0.000000000008 -323.222024139381 -0.000000000003 -323.222024139 17 3.222710120778e+02 -1.258929444295e+03 3.627418512133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.54347814e-01 -5.43741947e-01 -2.72188164e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 0.009501202 -0.036776601 -0.000105838 -0.038557456 0.038256464 -0.001223330 0.028426859 0.021333303 0.001639246 0.020330844 -0.028500908 0.001585221 0.002030786 0.002385563 0.002189659 -0.001224587 -0.004336786 0.002523530 0.000394605 -0.009293940 -0.005920342 0.005298206 -0.000207606 0.000182264 -0.003405998 -0.007589890 0.001612327 -0.002925401 0.008504652 0.002213978 -0.001264979 0.009020677 -0.004832617 0.004967344 -0.002577115 -0.000141729 -0.023571424 0.009782186 0.000277631 0.038557456 0.014345757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -323.233208539449 -323.233225547641 -0.000017008192 -323.233225374913 0.000000172728 -323.233225573508 -0.000000198595 -323.233225591795 -0.000000018288 -323.233225599759 -0.000000007963 -323.233225599813 -0.000000000055 -323.233225599839 -0.000000000025 -323.233225599843 -0.000000000005 -323.233225600 9 3.218152038282e+02 -1.247842112797e+03 3.575472053588e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 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 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 -18.807218 -18.766863 -14.157597 -9.960813 -9.907611 -9.907047 -1.049962 -0.923387 -0.800412 -0.670802 -0.647698 -0.525995 -0.456068 -0.443480 -0.433681 -0.377890 -0.372464 -0.368754 -0.360453 -0.358611 -0.329351 -0.259157 -0.231055 -0.187738 -0.048732 -0.024301 0.058805 0.090607 0.098731 0.119914 0.142225 0.145999 0.159021 0.169956 0.197174 0.203948 0.235599 0.245652 0.269280 0.293283 0.299199 0.359157 0.361806 0.437331 0.465921 0.477264 0.519679 0.542707 0.563393 0.647940 0.663658 0.671947 0.731225 0.771923 0.839121 0.875486 0.883363 0.929374 0.960602 1.016874 1.089795 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13261 0.85912 0.96992 0.93360 0.95801 1.03153 1.36078 0.24398 0.36365 0.55811 1.13272 0.85893 0.98139 0.94021 1.16557 0.92392 1.21028 0.39473 0.25809 0.45907 1.15961 0.83061 0.88754 0.61391 0.97755 0.87185 1.07433 0.12525 0.07423 0.33950 1.17433 0.81441 0.76214 0.29231 0.79354 0.92508 0.83740 -0.09186 -0.05637 0.19000 1.17418 0.81437 0.72527 0.71807 0.94214 0.87258 0.92552 0.25105 0.15018 0.21469 1.17420 0.81438 0.72662 0.70715 0.90780 0.88777 0.93732 0.19781 0.14279 0.23754 0.50587 0.25856 0.50569 0.25817 0.50512 0.21250 0.50363 0.24257 0.50361 0.24244 0.50919 0.26727 0.47571 0.15667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.411318 -0.324897 0.045621 0.359019 -0.788042 -0.733376 0.235574 0.236147 0.282381 0.253794 0.253944 0.223540 0.367614 0.00000 7.59302921e-01 -4.58989067e-01 -3.10784222e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9300 -1.1666 -0.0790 2.2565 -30.9568 -39.3901 -36.5715 2.7099 -0.4388 -0.0687 4.6827 -3.7506 -0.9320 2.7099 -0.4388 -0.0687 -22.2183 -0.5759 -2.1731 6.0836 -6.6282 0.7793 -2.0588 1.7009 -1.0967 0.2113 -340.3792 -312.3654 -48.5765 16.8890 6.4844 4.8984 6.2250 11.8623 6.0939 -125.2474 -74.2571 -57.6474 1.0082 4.4178 -1.0214 0 -323.2332256 5.088E-9 1.556E-5 3.4814557,-2.7885103,-0.6929454,2.0147279,-0.3262328,-0.0511127 C01 [X(C3H7N1O2)] 0.7593029 -0.4589891 -0.0310784 @ 0.000035524 0.000015091 -0.000016040 -0.000004944 0.000016781 0.000004321 -0.000036515 -0.000023584 0.000010744 0.000055935 -0.000013806 -0.000000760 -0.000013681 -0.000000578 -0.000014142 -0.000012378 0.000006726 0.000022163 -0.000009236 -0.000001514 -0.000002247 -0.000001230 -0.000005569 0.000000832 -0.000006152 -0.000008323 -0.000005601 -0.000005169 0.000003242 -0.000006319 0.000010079 0.000004817 -0.000006612 0.000005302 0.000002964 0.000009185 -0.000017535 0.000003753 0.000004477 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13OO1NC3CCHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000107792 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13OO1NC3CCHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19583.inp" -scrdir="/scratch/" chk=000107792-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 000107792 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (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| 0.000139 0.000036 0.032033 0.009500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 245.2464851868 74 172 74 24 24 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13OO1NC3CCHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 0.000000 2.382314 0.000000 1.515495 1.302280 0.000000 2.405451 2.381751 1.330619 0.000000 2.779980 3.735004 2.482786 1.503400 0.000000 3.792331 2.835939 2.406238 1.509832 2.636914 0.000000 3.561322 4.391866 3.214007 2.153417 1.107293 2.921426 0.000000 3.540064 4.383672 3.203883 2.154788 1.107520 2.935507 1.778535 0.000000 2.276521 3.924025 2.625066 2.167916 1.098712 3.557785 1.793111 1.792298 0.000000 4.152314 2.829097 2.725358 2.171375 3.370787 1.106651 3.865761 3.445454 4.214053 0.000000 4.152025 2.823110 2.722972 2.171586 3.374594 1.106626 3.443892 3.884461 4.210026 1.771898 0.000000 4.556397 3.917244 3.324798 2.151063 2.695186 1.101534 2.712888 2.740202 3.766134 1.797270 1.797446 0.000000 1.000330 2.245796 1.950204 3.139510 3.745455 4.356441 4.504052 4.484291 3.274449 4.577336 4.574019 5.246761 0.000000 C3H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)/CRV:3.3,6.1/rA:13OO1NC3CCHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s1;/rC:;;;;;;;;;;;;; 4.6593944 3.4127503 2.0199170 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= 1275 NPrTT= 6475 LenC2= 1258 LenP2D= 4869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -323.005436380352 -323.068930715278 -0.063494334926 -323.032798541671 0.036132173607 -322.391716274141 0.641082267530 -322.391723934597 -0.000007660456 -322.658863193469 -0.267139258873 -322.500515945748 0.158347247721 -321.142205813003 1.358310132745 -323.046559977801 -1.904354164799 -323.012730503586 0.033829474215 -323.173045088276 -0.160314584690 -323.220014176048 -0.046969087772 -323.232910410911 -0.012896234863 -323.233213641889 -0.000303230978 -323.233229299940 -0.000015658051 -323.233229671042 -0.000000371102 -323.233229723698 -0.000000052656 -323.233229734708 -0.000000011010 -323.233229735433 -0.000000000724 -323.233229735439 -0.000000000006 -323.233229735445 -0.000000000006 -323.233229735 21 3.218152063554e+02 -1.247842134811e+03 3.575472135336e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782312. IVT= 36016 IEndB= 36016 NGot= 939524096 MDV= 935636381 LenX= 935636381 LenY= 935630464 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4761052. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.86D-15 2.38D-09 XBig12= 1.84D+02 1.22D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.86D-15 2.38D-09 XBig12= 1.16D+02 2.66D+00. 39 vectors produced by pass 2 Test12= 2.86D-15 2.38D-09 XBig12= 4.19D-01 1.49D-01. 39 vectors produced by pass 3 Test12= 2.86D-15 2.38D-09 XBig12= 1.22D-04 1.78D-03. 21 vectors produced by pass 4 Test12= 2.86D-15 2.38D-09 XBig12= 1.68D-08 3.83D-05. 2 vectors produced by pass 5 Test12= 2.86D-15 2.38D-09 XBig12= 2.63D-12 2.53D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 179 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.583 -3.880 56.630 -0.027 0.033 30.144 150.193 -28.552 118.350 -0.057 0.089 44.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT159.600S Tue Aug 1 03:26:24 2017 -18.80722 -18.76686 -14.15760 -9.96081 -9.90761 -9.90704 -1.04996 -0.92339 -0.80041 -0.67080 -0.64770 -0.52600 -0.45607 -0.44348 -0.43368 -0.37789 -0.37246 -0.36875 -0.36045 -0.35861 -0.32935 -0.25916 -0.23105 -0.18774 -0.04873 -0.02430 0.05881 0.09061 0.09873 0.11991 0.14223 0.14600 0.15902 0.16995 0.19718 0.20395 0.23561 0.24564 0.26928 0.29329 0.29920 0.35916 0.36180 0.43733 0.46591 0.47727 0.51968 0.54271 0.56340 0.64794 0.66365 0.67195 0.73121 0.77192 0.83913 0.87548 0.88336 0.92937 0.96060 1.01688 1.08980 1.09588 1.15048 1.16842 1.26811 1.31711 1.57446 1.69105 22.39861 22.60791 22.62382 31.35670 41.44442 41.53721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C H H H H H H H -0.411311 -0.324901 0.045592 0.359079 -0.788069 -0.733396 0.235577 0.236148 0.282383 0.253800 0.253942 0.223542 0.367612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.043698 -0.324901 0.045592 0.359079 -0.033961 -0.002112 0.00000 -7.52155843e-01 4.71616692e-01 -1.77192690e-03 6.95832695e+01 -3.88013083e+00 5.66299356e+01 -2.72788208e-02 3.28485372e-02 3.01441964e+01 -8.0089 -0.0013 -0.0010 -0.0009 6.8447 8.3387 26.0477 113.6062 162.7629 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 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 24.7538 113.4770 162.7618 262.3930 296.1898 323.3807 348.8578 462.7430 497.6191 565.2240 676.4151 869.4433 978.9541 984.0683 1029.1827 1071.5851 1175.1272 1292.7197 1323.9013 1397.2743 1405.0727 1452.1337 1463.2455 1471.2131 1471.7511 1666.1764 2971.6735 2978.5535 3038.0267 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