Gaussian 09 GINC-KIMIK2020 CBGUSER 000263722 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.16349999999983 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19)(20,21)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:31OOO1O1N1N1N1N1CCCC3C3C2C2C2C2CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s3s9;s2s4s9;s5s10;s6s10;s7s11;s8s11;s1;s2;s18;s19;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25573.inp" -scrdir="/scratch/" chk=000263722.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263722 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 18 18 18 19 19 19 20 20 20 21 21 21 12 18 13 19 12 13 14 15 16 17 10 11 12 13 11 14 15 16 17 20 22 23 21 24 25 26 27 28 29 30 31 1.3565 1.4775 1.3565 1.4775 1.2011 1.2011 1.153 1.1532 1.153 1.1532 1.5396 1.5396 1.5244 1.5244 1.5631 1.4505 1.4506 1.4505 1.4506 1.509 1.1073 1.1038 1.509 1.1073 1.1038 1.0987 1.1001 1.1008 1.0987 1.1001 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 12 13 10 10 11 11 12 9 9 11 11 14 9 9 10 10 16 1 1 3 2 2 4 1 1 1 20 20 22 2 2 2 21 21 24 18 18 18 26 26 27 19 19 19 29 29 30 1 2 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 3 9 9 4 9 9 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.0002 117.9986 120.7529 118.5294 118.5297 120.7539 109.9506 119.1859 119.7532 118.6576 118.6683 111.9334 119.1856 119.7558 118.6571 118.6687 111.9319 125.7104 108.1678 126.1123 125.7101 108.1687 126.1118 109.2829 99.7029 108.4057 113.7384 113.4926 111.2036 109.2805 99.7039 108.4065 113.7384 113.4929 111.2038 111.3108 112.0857 111.9079 106.9949 107.0086 107.2332 111.311 112.0863 111.9071 106.9958 107.0072 107.2337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 5 6 7 8 5 6 7 8 14 15 16 17 14 15 16 17 10 10 11 11 10 10 11 11 4 1 3 2 4 1 3 2 -1 -1 -1 -1 -2 -2 -2 -2 180.478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4902 180.4787 180.4902 180.4981 179.5943 180.498 179.5961 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 18 18 12 12 12 19 19 13 13 13 12 12 13 13 12 12 13 13 10 10 11 11 13 13 10 10 11 11 12 12 14 14 15 15 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 18 18 18 13 13 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 9 20 22 23 4 9 21 24 25 14 15 14 15 16 17 16 17 1 3 1 3 1 3 2 4 2 4 2 4 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3.5966 -177.4662 78.6371 -161.858 -45.5234 3.5945 -177.4692 78.661 -161.8345 -45.499 -144.2314 0.0699 -3.3925 140.9088 -3.3914 140.9107 -144.2324 0.0697 46.3735 -134.6947 117.8098 -63.2584 -97.4523 81.4795 117.7992 -63.2698 46.3626 -134.7065 -97.4651 81.4658 142.3122 0.6902 0.6872 -140.9348 170.5283 -69.6784 50.8384 60.1071 179.9005 -59.5827 -68.3531 51.4402 171.957 170.5014 -69.7035 50.8138 60.0805 179.8756 -59.6071 -68.3804 51.4148 171.932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9630 LenP2D= 31698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.16D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00449 0.00566 0.00642 0.00648 0.00672 0.00949 0.01418 0.01420 0.01421 0.01455 0.02197 0.02250 0.02294 0.02444 0.03456 0.03831 0.04063 0.04235 0.04701 0.05129 0.05141 0.05450 0.05491 0.05642 0.05654 0.05894 0.05947 0.06735 0.07016 0.07320 0.08030 0.08537 0.11611 0.11681 0.13716 0.13740 0.14547 0.15419 0.15629 0.16000 0.16001 0.16016 0.16024 0.16074 0.20421 0.21239 0.21839 0.22270 0.22519 0.24631 0.24982 0.24991 0.25024 0.25050 0.25218 0.26186 0.27083 0.28219 0.29770 0.29995 0.31285 0.31471 0.32888 0.32952 0.33264 0.33266 0.33590 0.33597 0.33671 0.33701 0.33824 0.33894 0.34860 0.35278 0.37616 0.38168 0.38181 0.38245 0.53346 0.53662 0.92835 1.04253 1.18233 1.32338 1.32412 1.32463 RFO step: Lambda=-5.11949673D-07. 1 2 3 0.00176460 0.00000171 0.00000000 0.00000136 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.59464 2.85511 2.59457 2.85478 2.35450 2.35456 2.25352 2.25319 2.25354 2.25323 2.92036 2.92100 2.90137 2.90097 3.09776 2.74395 2.74369 2.74364 2.74360 2.88838 2.07943 2.08644 2.88852 2.07944 2.08629 2.08922 2.08377 2.08421 2.08920 2.08385 2.08407 2.04190 2.04239 2.08866 2.05268 2.05204 2.08711 1.94143 2.09079 2.08121 2.03436 2.03523 2.00194 2.08994 2.08032 2.03424 2.03631 2.00275 2.21612 1.90369 2.16232 2.21627 1.90285 2.16296 1.92788 1.79043 1.88232 1.96766 1.95760 1.92916 1.92638 1.79098 1.88294 1.96768 1.95746 1.92966 1.90241 1.94346 1.94017 1.88476 1.88940 1.90205 1.90284 1.94312 1.93995 1.88477 1.88975 1.90184 3.16406 3.14846 3.16341 3.14542 3.13544 3.14441 3.13516 3.14351 0.04763 3.14097 1.43507 -2.74679 -0.70987 0.04542 3.13778 1.45073 -2.73152 -0.69352 -2.56855 0.06250 -0.12140 2.50966 -0.12328 2.50599 -2.56715 0.06212 0.98307 -2.20496 2.27987 -0.90815 -1.50450 1.59066 2.29258 -0.89641 0.99608 -2.19291 -1.48821 1.60599 2.44335 -0.01382 -0.01101 -2.46818 3.03611 -1.16957 0.95488 1.04452 3.12202 -1.03672 -1.14666 0.93084 3.05529 3.03735 -1.16824 0.95555 1.04600 3.12359 -1.03580 -1.14576 0.93183 3.05563 -0.00010 0.00001 -0.00009 0.00002 0.00021 0.00021 -0.00013 -0.00012 -0.00013 -0.00013 0.00002 0.00006 -0.00010 -0.00009 -0.00008 0.00002 -0.00003 0.00004 -0.00003 0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00009 -0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00009 -0.00003 0.00005 -0.00003 -0.00008 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00003 0.00004 -0.00005 -0.00004 0.00003 0.00004 -0.00005 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00007 -0.00007 -0.00023 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00004 -0.00006 0.00011 0.00004 -0.00005 0.00008 0.00010 -0.00009 0.00000 -0.00009 0.00009 0.00012 -0.00007 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 0.00000 0.00004 0.00001 0.00003 -0.00006 -0.00001 -0.00001 0.00004 -0.00001 0.00005 -0.00004 0.00009 -0.00004 -0.00012 -0.00010 0.00011 -0.00011 0.00003 -0.00012 -0.00012 -0.00005 -0.00005 -0.00004 0.00000 0.00001 -0.00008 -0.00008 -0.00010 0.00000 -0.00025 0.00019 -0.00007 0.00017 -0.00018 0.00010 -0.00025 0.00057 0.00057 0.00044 0.00044 0.00044 0.00044 0.00014 0.00015 0.00027 0.00028 0.00027 0.00027 0.00000 -0.00017 -0.00007 -0.00025 -0.00012 -0.00012 -0.00008 -0.00015 -0.00014 -0.00011 -0.00011 -0.00011 -0.00007 -0.00020 -0.00020 -0.00015 -0.00021 -0.00021 -0.00016 -0.00017 -0.00017 -0.00012 -0.00010 -0.00005 -0.00009 0.00000 0.00016 0.00017 -0.00011 -0.00011 -0.00012 -0.00011 0.00023 0.00044 -0.00036 -0.00033 -0.00136 0.00012 0.00001 0.00016 0.00002 0.00017 0.00001 -0.00001 0.00012 0.00002 -0.00001 -0.00001 -0.00006 -0.00005 -0.00001 -0.00008 -0.00004 0.00004 0.00004 -0.00030 -0.00027 -0.00001 0.00013 0.00058 -0.00015 0.00005 0.00011 0.00041 -0.00033 0.00014 0.00038 -0.00016 0.00010 -0.00042 -0.00021 0.00027 -0.00005 -0.00022 0.00040 -0.00014 -0.00015 0.00001 0.00009 0.00001 -0.00009 0.00015 0.00004 -0.00001 0.00001 -0.00007 -0.00008 0.00013 -0.00007 -0.00015 -0.00004 0.00014 0.00005 0.00009 -0.00023 -0.00002 -0.00002 0.00016 -0.00003 0.00015 0.00045 -0.00235 0.00094 0.00217 -0.00154 -0.00087 -0.00139 0.00057 -0.00053 -0.00022 0.00122 0.00116 0.00137 -0.00038 0.00042 0.00050 0.00042 0.00057 0.00017 -0.00088 0.00041 -0.00063 0.00046 0.00056 -0.00081 -0.00071 0.00069 0.00098 -0.00027 0.00002 0.00075 0.00104 0.00070 0.00147 0.00161 0.00237 0.00062 0.00139 -0.00022 0.00062 -0.00036 0.00049 -0.00050 -0.00047 -0.00049 -0.00042 -0.00039 -0.00041 -0.00055 -0.00052 -0.00054 -0.00093 -0.00090 -0.00073 -0.00090 -0.00086 -0.00070 -0.00095 -0.00092 -0.00075 -0.00007 -0.00008 -0.00007 -0.00003 0.00017 0.00018 -0.00013 -0.00012 -0.00014 -0.00013 0.00024 0.00041 -0.00043 -0.00040 -0.00159 0.00014 0.00003 0.00018 0.00004 0.00019 0.00002 -0.00001 0.00015 0.00002 -0.00001 -0.00001 -0.00008 -0.00006 0.00000 -0.00010 -0.00005 0.00001 0.00000 -0.00031 -0.00028 -0.00006 0.00007 0.00070 -0.00011 -0.00001 0.00019 0.00051 -0.00043 0.00014 0.00029 -0.00007 0.00022 -0.00049 -0.00024 0.00028 -0.00003 -0.00025 0.00041 -0.00013 -0.00015 0.00003 0.00011 0.00000 -0.00012 0.00014 0.00010 -0.00002 0.00000 -0.00009 -0.00010 0.00012 -0.00014 -0.00015 -0.00005 0.00018 0.00006 0.00012 -0.00030 -0.00003 -0.00003 0.00020 -0.00003 0.00020 0.00041 -0.00226 0.00090 0.00204 -0.00164 -0.00075 -0.00150 0.00059 -0.00065 -0.00035 0.00116 0.00111 0.00133 -0.00037 0.00043 0.00041 0.00034 0.00047 0.00017 -0.00112 0.00060 -0.00070 0.00062 0.00037 -0.00071 -0.00096 0.00126 0.00155 0.00017 0.00046 0.00119 0.00148 0.00084 0.00161 0.00188 0.00265 0.00089 0.00166 -0.00022 0.00045 -0.00043 0.00024 -0.00062 -0.00059 -0.00057 -0.00056 -0.00053 -0.00051 -0.00066 -0.00063 -0.00061 -0.00113 -0.00109 -0.00088 -0.00111 -0.00107 -0.00086 -0.00112 -0.00109 -0.00087 2.59456 2.85503 2.59450 2.85475 2.35468 2.35473 2.25339 2.25307 2.25341 2.25310 2.92060 2.92141 2.90094 2.90057 3.09617 2.74409 2.74372 2.74382 2.74364 2.88857 2.07946 2.08642 2.88867 2.07947 2.08629 2.08921 2.08369 2.08415 2.08920 2.08375 2.08402 2.04191 2.04240 2.08835 2.05240 2.05199 2.08718 1.94213 2.09068 2.08121 2.03455 2.03574 2.00151 2.09008 2.08061 2.03417 2.03652 2.00227 2.21588 1.90398 2.16229 2.21602 1.90326 2.16284 1.92772 1.79046 1.88243 1.96766 1.95748 1.92930 1.92648 1.79095 1.88295 1.96759 1.95736 1.92978 1.90227 1.94330 1.94012 1.88494 1.88946 1.90217 1.90254 1.94309 1.93992 1.88497 1.88971 1.90204 3.16447 3.14620 3.16431 3.14746 3.13381 3.14366 3.13366 3.14411 0.04697 3.14063 1.43623 -2.74568 -0.70854 0.04505 3.13822 1.45114 -2.73118 -0.69305 -2.56838 0.06138 -0.12080 2.50896 -0.12266 2.50637 -2.56786 0.06116 0.98433 -2.20341 2.28004 -0.90769 -1.50331 1.59214 2.29342 -0.89480 0.99796 -2.19026 -1.48732 1.60764 2.44313 -0.01337 -0.01144 -2.46794 3.03549 -1.17015 0.95431 1.04395 3.12150 -1.03723 -1.14733 0.93022 3.05468 3.03621 -1.16934 0.95467 1.04489 3.12252 -1.03666 -1.14688 0.93075 3.05476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000045 0.006468 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.432504e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 18 18 18 19 19 19 20 20 20 21 21 21 12 18 13 19 12 13 14 15 16 17 10 11 12 13 11 14 15 16 17 20 22 23 21 24 25 26 27 28 29 30 31 1.373 1.5109 1.373 1.5107 1.246 1.246 1.1925 1.1923 1.1925 1.1924 1.5454 1.5457 1.5353 1.5351 1.6393 1.452 1.4519 1.4519 1.4518 1.5285 1.1004 1.1041 1.5285 1.1004 1.104 1.1056 1.1027 1.1029 1.1056 1.1027 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 12 13 10 10 11 11 12 9 9 11 11 14 9 9 10 10 16 1 1 3 2 2 4 1 1 1 20 20 22 2 2 2 21 21 24 18 18 18 26 26 27 19 19 19 29 29 30 1 2 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 3 9 9 4 9 9 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.9922 117.0205 119.6716 117.6101 117.5734 119.5829 111.2357 119.7936 119.2448 116.56 116.6102 114.7024 119.7446 119.1935 116.5535 116.6717 114.7494 126.9741 109.0736 123.8916 126.9831 109.0252 123.9285 110.4592 102.584 107.8489 112.7388 112.162 110.5327 110.3734 102.6154 107.8846 112.7395 112.1542 110.5616 109.0001 111.352 111.1635 107.9886 108.2548 108.9794 109.0247 111.3327 111.1509 107.9896 108.2745 108.9675 -DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 5 6 7 8 5 6 7 14 15 16 17 14 15 16 10 10 11 11 10 10 11 4 1 3 2 4 1 3 -1 -1 -1 -1 -2 -2 -2 181.2874 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 180.3935 181.2503 180.2191 179.6476 180.1616 179.6312 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 18 18 12 12 12 19 19 13 13 13 12 12 13 13 12 12 13 13 10 10 11 11 13 13 10 10 11 11 12 12 14 14 15 15 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 18 18 18 13 13 19 19 19 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 9 20 22 23 4 9 21 24 25 14 15 14 15 16 17 16 17 1 3 1 3 1 3 2 4 2 4 2 4 16 17 16 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 2.7289 179.9645 82.2234 -157.3795 -40.6724 2.6026 179.7817 83.1204 -156.5048 -39.7355 -147.1673 3.581 -6.9556 143.7927 -7.0635 143.5829 -147.0871 3.5593 56.3255 -126.3349 130.627 -52.0334 -86.2015 91.138 131.3549 -51.3608 57.071 -125.6446 -85.2681 92.0162 139.9937 -0.7921 -0.6307 -141.4164 173.9566 -67.0112 54.7107 59.8464 178.8787 -59.3994 -65.6988 53.3334 175.0553 174.0271 -66.9355 54.749 59.9313 178.9687 -59.3468 -65.6473 53.3901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19)(20,21)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:31OOO1O1N1N1N1N1CCCC3C3C2C2C2C2CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s3s9;s2s4s9;s5s10;s6s10;s7s11;s8s11;s1;s2;s18;s19;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.238804 0.000000 2.277072 3.476335 0.000000 3.476022 2.277067 3.983731 0.000000 5.018134 4.475594 6.029732 3.642217 0.000000 3.214229 5.926899 4.672629 5.298920 4.300765 0.000000 4.475774 5.018188 3.642042 6.029739 5.932822 4.076996 0.000000 5.926947 3.214167 5.298966 4.672845 4.077000 5.919088 4.300747 0.000000 2.335269 2.335283 2.434086 2.434082 3.618094 3.627815 3.618094 3.627850 0.000000 2.921757 3.509117 3.689957 3.224472 2.603502 2.603812 3.626672 3.626389 1.539581 0.000000 3.509184 2.921713 3.224406 3.690012 3.626676 3.626393 2.603507 2.603814 1.539575 1.563123 0.000000 1.356536 3.206710 1.201143 3.187163 4.961863 3.742792 3.668488 4.929894 1.524385 2.663490 2.633603 0.000000 3.206571 1.356536 3.187273 1.201142 3.668487 4.929848 4.961881 3.742889 1.524388 2.633607 2.663502 2.496653 0.000000 4.017278 3.858508 4.958689 3.207696 1.153036 3.416444 4.874320 3.656792 2.579202 1.450511 2.592690 3.894992 2.976869 0.000000 2.798797 4.829971 4.058264 4.308857 3.415723 1.153233 3.657849 4.865304 2.586747 1.450618 2.592924 3.039367 3.863068 2.404202 0.000000 3.858647 4.017301 3.207549 4.958712 4.874325 3.656793 1.153035 3.416435 2.579199 2.592689 1.450518 2.976863 3.895008 3.812171 2.954699 0.000000 4.830027 2.798736 4.308860 4.058434 3.657872 4.865311 3.415700 1.153234 2.586777 2.592930 1.450620 3.863098 3.039444 2.954716 3.806233 2.404187 0.000000 1.477486 5.458783 2.771807 4.724843 6.437618 3.983439 5.203564 7.278678 3.735372 4.330653 4.809781 2.430033 4.533495 5.452514 3.927878 4.856637 6.169868 0.000000 5.458691 1.477492 4.725145 2.771769 5.203394 7.278617 6.437706 3.983496 3.735380 4.809729 4.330653 4.533588 2.430017 4.856519 6.169810 5.452571 3.927911 6.608829 0.000000 2.435662 6.306384 3.230068 5.893490 7.053527 3.747195 4.689735 7.611801 4.373504 4.719947 5.039689 3.101132 5.495287 5.994371 3.995797 4.664594 6.469429 1.508969 7.598603 0.000000 6.306406 2.435625 5.893786 3.230387 4.689682 7.611829 7.053556 3.747165 4.373598 5.039717 4.719958 5.495444 3.101293 4.664583 6.469458 5.994395 3.995794 7.598692 1.508963 8.567359 0.000000 1.990133 6.034318 3.765047 4.889713 6.486803 4.128672 6.093426 7.906297 4.303268 4.702717 5.468184 3.225696 4.952227 5.619727 4.192929 5.672106 6.809040 1.107331 7.090133 2.201924 7.977181 0.000000 2.105058 5.364079 2.564588 4.803998 7.058257 4.991911 5.604729 7.532608 4.050961 4.960135 5.214706 2.615240 4.608633 6.080526 4.800917 5.272485 6.477350 1.103822 6.388777 2.196213 7.535781 1.824492 0.000000 6.034194 1.990150 4.889947 3.764932 6.093359 7.906282 6.486970 4.128890 4.303277 5.468190 4.702791 4.952273 3.225646 5.672073 6.809029 5.619860 4.193082 7.090083 1.107329 7.977039 2.201918 7.692422 6.768803 0.000000 5.363870 2.105074 4.804338 2.564286 5.604368 7.532409 7.058319 4.991913 4.050874 5.214525 4.960058 4.608678 2.615085 5.272198 6.477159 6.080536 4.800885 6.388694 1.103823 7.535625 2.196213 6.768775 6.070445 1.824493 0.000000 3.398607 7.307780 4.123584 6.828822 8.072882 4.613775 5.614200 8.699920 5.446810 5.797451 6.133585 4.122136 6.501648 7.039110 5.001273 5.697695 7.560155 2.165478 8.553225 1.098735 9.572230 2.565651 2.612004 8.909496 8.417966 0.000000 2.794152 6.053416 2.754503 6.050482 7.258633 4.081147 3.969375 7.211459 4.262883 4.751378 4.722186 2.958993 5.453127 6.139272 4.188939 4.113683 6.097957 2.176152 7.385108 1.100136 8.418495 3.121303 2.521803 7.623995 7.425749 1.767519 0.000000 2.643041 6.552592 3.803850 6.047479 6.612402 2.868651 4.490524 7.469208 4.392848 4.366897 4.867986 3.412314 5.654394 5.582604 3.364551 4.470962 6.317169 2.174482 7.906848 1.100823 8.718780 2.572498 3.111863 8.356989 7.929643 1.768228 1.771917 0.000000 7.307882 3.398553 6.829125 4.124057 5.614252 8.699999 8.072790 4.613565 5.446921 6.133642 5.797399 6.501836 4.122355 5.697756 7.560229 7.039034 5.001144 8.553406 2.165478 9.572276 1.098738 8.909785 8.418202 2.565487 2.612185 10.554675 9.418372 9.766458 0.000000 6.053707 2.794322 6.051035 2.755115 3.969549 7.211794 7.258965 4.081351 4.263290 4.722529 4.751703 5.453566 2.959436 4.113957 6.098301 6.139604 4.189223 7.385441 2.176150 8.418790 1.100131 7.624358 7.426100 3.121297 2.521669 9.418656 8.405671 8.491861 1.767528 0.000000 6.552377 2.642800 6.047500 3.803983 4.490278 7.468963 6.612183 2.868446 4.392680 4.867743 4.366652 5.654287 3.412251 4.470712 6.316926 5.582377 3.364320 7.906693 2.174468 8.718524 1.100826 8.356859 7.929596 2.572629 3.111837 9.766155 8.491304 8.782914 1.768217 1.771921 0.000000 0.4582448 0.2702565 0.2445765 -14.06386 -14.06176 -14.06176 -10.08347 -10.08343 -10.06974 -10.06967 -10.03273 -9.99628 -9.99627 -9.99617 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85928 0.94981 0.89167 1.05204 1.22677 1.15956 0.22275 0.43598 0.30671 1.13235 0.85928 0.94981 0.89166 1.09804 1.17926 1.16106 0.28206 0.37532 0.30806 1.13247 0.85913 0.97828 0.84111 1.23925 1.04496 1.11912 0.37249 0.32035 0.23649 1.13247 0.85913 0.97828 0.84110 1.17584 1.10938 1.11810 0.37445 0.32199 0.23291 1.16044 0.82952 0.95748 0.75834 0.96989 0.82671 0.91966 0.15072 0.18856 0.16360 1.16042 0.82953 0.95400 0.76471 1.01161 0.88106 0.83048 0.14813 0.18462 0.18219 1.16044 0.82952 0.95749 0.75830 0.93223 0.86231 0.92172 0.15681 0.18312 0.16294 1.16042 0.82953 0.95400 0.76467 1.05817 0.83349 0.83149 0.13857 0.19460 0.18176 1.17426 0.81367 0.74002 0.56141 0.92867 0.82419 0.86836 0.11833 -0.12862 0.05010 1.17415 0.81401 0.73453 0.49664 0.89325 0.92413 0.85212 0.02957 0.00526 -0.10855 1.17415 0.81401 0.73453 0.49659 0.88949 0.92904 0.85096 0.01927 0.01956 -0.11238 1.17443 0.81378 0.79920 0.21666 0.86374 0.80868 0.84109 0.08481 0.15564 0.06444 1.17443 0.81378 0.79922 0.21659 0.82968 0.84131 0.84253 0.10868 0.13208 0.06407 1.17445 0.81365 0.77315 0.28901 0.88984 0.82670 0.87483 0.18852 0.20930 0.18227 1.17446 0.81361 0.77422 0.28554 0.90547 0.84194 0.83708 0.16462 0.18866 0.20998 1.17445 0.81365 0.77315 0.28901 0.87436 0.84109 0.87590 0.20054 0.19774 0.18189 1.17446 0.81361 0.77422 0.28547 0.92702 0.81978 0.83767 0.15477 0.19870 0.20988 1.17444 0.81415 0.75589 0.60081 0.67737 0.91857 0.98559 0.03060 0.11175 0.17562 1.17444 0.81415 0.75588 0.60083 0.76229 0.83276 0.98648 0.04077 0.10078 0.17646 1.17417 0.81438 0.72558 0.68657 0.90499 0.90499 0.93340 0.17413 0.16516 0.20794 1.17417 0.81438 0.72557 0.68659 0.88296 0.92592 0.93448 0.13838 0.19958 0.20935 0.51211 0.25527 0.51123 0.25211 0.51211 0.25525 0.51123 0.25208 0.50788 0.25803 0.50884 0.23627 0.50694 0.23288 0.50788 0.25802 0.50884 0.23625 0.50693 0.23284 -0.7209 -4.4940 -0.0503 4.5517 -112.2108 -116.6340 -138.4762 -0.8383 9.2337 -1.2784 10.2295 5.8063 -16.0358 -0.8383 9.2337 -1.2784 -16.0192 145.4037 -1.7426 35.1335 -28.7155 -8.3354 7.6981 50.3614 6.6355 -21.2432 -3408.1679 -1871.6187 -1330.7932 141.2839 -65.8114 111.5014 -13.9611 -33.8211 1.9784 -855.0460 -927.3484 -593.3027 21.1820 26.8596 55.7577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19)(20,21)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:31OOO1O1N1N1N1N1CCCC3C3C2C2C2C2CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s3s9;s2s4s9;s5s10;s6s10;s7s11;s8s11;s1;s2;s18;s19;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088401 0.000000 2.344231 3.437899 0.000000 3.460370 2.344312 4.250143 0.000000 5.152857 4.696342 6.108004 3.517013 0.000000 3.434840 6.021358 4.579211 5.324281 4.444985 0.000000 4.682294 5.150175 3.524770 6.105804 5.965045 3.997048 0.000000 6.019675 3.441525 5.319135 4.564789 4.001423 5.994421 4.447287 0.000000 2.370696 2.369779 2.458267 2.458512 3.674509 3.659126 3.673491 3.657441 0.000000 3.018571 3.632213 3.672752 3.140007 2.644371 2.644217 3.679045 3.682867 1.545390 0.000000 3.628219 3.022279 3.143247 3.668455 3.679468 3.681311 2.644224 2.644200 1.545727 1.639263 0.000000 1.373022 3.141947 1.245950 3.314594 5.037665 3.732643 3.711220 4.982705 1.535339 2.663568 2.635068 0.000000 3.152324 1.372985 3.307338 1.245977 3.713924 4.985875 5.035510 3.726788 1.535125 2.635108 2.662476 2.534021 0.000000 4.110279 4.031819 4.978768 3.068808 1.192511 3.507571 4.895662 3.633052 2.593566 1.452036 2.631386 3.918497 2.984245 0.000000 2.971456 4.910438 3.980735 4.273047 3.503901 1.192337 3.627466 4.912718 2.586227 1.451898 2.631980 3.016581 3.877425 2.445093 0.000000 4.021666 4.109653 3.075590 4.976002 4.895699 3.629984 1.192523 3.508779 2.593077 2.631157 1.451870 2.982795 3.916749 3.819271 2.938665 0.000000 4.908587 2.979331 4.271590 3.971016 3.629684 4.911351 3.504884 1.192356 2.585801 2.632808 1.451850 3.875998 3.013586 2.940277 3.827846 2.445555 0.000000 1.510857 5.273376 2.830509 4.771275 6.618928 4.244466 5.435536 7.398734 3.792236 4.455799 4.943618 2.459863 4.507804 5.585536 4.132477 5.040929 6.271823 0.000000 5.276551 1.510682 4.746353 2.831125 5.453425 7.401915 6.615612 4.250488 3.791527 4.948381 4.458884 4.497920 2.460052 5.053116 6.274929 5.584437 4.139320 6.367130 0.000000 2.496651 6.297349 3.357330 5.956947 7.199446 3.859987 5.083671 7.896040 4.498086 4.854275 5.284486 3.192684 5.555553 6.108237 4.128615 4.996573 6.714844 1.528462 7.546565 0.000000 6.312903 2.495272 5.932893 3.371576 5.122241 7.911151 7.188204 3.850924 4.502313 5.299139 4.854144 5.551547 3.200010 5.024606 6.729534 6.100736 4.125559 7.558678 1.528538 8.674783 0.000000 2.053771 5.800225 3.819603 4.887420 6.789382 4.648307 6.410240 8.056206 4.398852 4.938465 5.676450 3.272726 4.901992 5.871753 4.592020 5.937567 6.958759 1.100389 6.748839 2.201651 7.904702 0.000000 2.127040 5.099684 2.550778 4.959309 7.229581 5.155992 5.646653 7.537498 4.056999 5.024960 5.220526 2.600750 4.590937 6.185229 4.920494 5.285644 6.460434 1.104094 6.090393 2.197364 7.416930 1.811666 0.000000 5.789578 2.054060 4.850569 3.816444 6.433500 8.055331 6.789267 4.673983 4.396245 5.681969 4.947112 4.882248 3.270738 5.953212 6.959574 5.874863 4.612528 6.730554 1.100395 7.871719 2.201732 7.201784 6.291640 0.000000 5.107909 2.127298 4.945916 2.542760 5.644045 7.535485 7.228831 5.151563 4.053866 5.216134 5.023996 4.586906 2.596455 5.281673 6.456621 6.184469 4.919367 6.100659 1.104019 7.417937 2.197277 6.320271 5.819582 1.811926 0.000000 3.446595 7.220890 4.196890 6.871809 8.252577 4.827510 6.013362 8.967553 5.551743 5.952322 6.367477 4.181523 6.524143 7.182168 5.196508 6.024798 7.790935 2.158420 8.401318 1.105565 9.600827 2.531846 2.563407 8.668669 8.205183 0.000000 2.822229 6.110248 2.878789 6.159969 7.302771 3.897575 4.248986 7.472501 4.349522 4.772957 4.882801 3.027938 5.543933 6.148154 4.106045 4.341836 6.298686 2.186184 7.441568 1.102681 8.564606 3.117069 2.520290 7.666694 7.464315 1.786380 0.000000 2.721265 6.651618 3.996655 6.054977 6.790561 3.095206 5.131613 7.911973 4.597851 4.595069 5.280901 3.562015 5.747612 5.751883 3.609054 5.024508 6.724296 2.183999 7.944024 1.102917 8.936493 2.560652 3.112767 8.387606 7.825678 1.789583 1.795381 0.000000 7.235400 3.445818 6.846466 4.207848 6.049648 8.981529 8.242577 4.821952 5.555019 6.380556 5.952926 6.519070 4.186969 6.050404 7.804265 7.175905 5.195641 8.412731 2.158799 9.600071 1.105558 8.702771 8.201843 2.532840 2.563343 10.484571 9.517715 9.903916 0.000000 6.138061 2.819737 6.145733 2.899191 4.280993 7.490962 7.287368 3.862666 4.354501 4.895338 4.765141 5.548249 3.036737 4.364941 6.314883 6.135246 4.085139 7.469575 2.186045 8.583393 1.102726 7.715837 7.478443 3.117015 2.520257 9.538710 8.569655 8.721865 1.786422 0.000000 6.662940 2.719619 6.023396 4.014287 5.190874 7.932122 6.776272 3.098485 4.604307 5.304292 4.598826 5.739707 3.571922 5.068344 6.745620 5.743662 3.614304 7.948202 2.183849 8.926201 1.102840 8.412011 7.817428 2.560183 3.112518 9.893010 8.692565 9.169337 1.789736 1.795222 0.000000 0.4290537 0.2685809 0.2356124 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9600 LenP2D= 31383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.35D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1019.35558608310 -1018.63104425319 0.724541829914 -1019.34060084036 -0.709556587170 -1019.80021616161 -0.459615321255 -1019.79538668613 0.004829475478 -1019.80141375455 -0.006027068415 -1019.82495008029 -0.023536325741 -1019.82507856717 -0.000128486885 -1019.82508332766 -0.000004760486 -1019.82527218533 -0.000188857675 -1019.82526758279 0.000004602547 -1019.82527302415 -0.000005441360 -1019.82527284959 0.000000174556 -1019.82527308860 -0.000000239009 -1019.82527309115 -0.000000002554 -1019.82527309124 -0.000000000084 -1019.82527309134 -0.000000000097 -1019.82527309137 -0.000000000030 -1019.82527309 18 1.016368378514e+03 -5.697100668701e+03 2.002368960826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83630451e-01 -1.76807477e+00 -1.97810729e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008237411 0.004485815 -0.014224170 -0.006526164 0.006547490 0.014276341 -0.013220461 -0.028214421 0.064180504 0.003976437 -0.029555488 -0.064833809 0.067052425 0.015865828 -0.056221943 -0.073213921 0.039600552 -0.027369162 -0.058877812 0.034829664 0.056787717 0.081787638 0.014125208 0.027999388 -0.000391872 -0.002581742 -0.000015926 -0.005311517 0.001817590 -0.017624630 0.005506407 -0.000302350 0.017649443 0.014302471 0.028319251 -0.047433732 -0.004863939 0.030407188 0.048102710 -0.061426034 -0.016067794 0.055833391 0.068832480 -0.036596217 0.028463891 0.053509882 -0.033261366 -0.056393675 -0.076674816 -0.012576780 -0.029032899 -0.001518442 -0.006894387 -0.013242298 -0.000770805 -0.007327622 0.013106329 -0.008966473 0.009003082 0.006445146 0.011352265 0.005891788 -0.006292836 -0.006324045 -0.002661990 0.005420939 -0.002053954 -0.000357538 -0.000188786 0.005191746 -0.004394906 -0.005497640 0.001835732 -0.000963799 0.000163763 -0.003253317 -0.003412538 -0.001340597 0.001352373 -0.001650890 0.002375600 0.001366433 0.000495583 -0.003355335 0.002014239 -0.004284222 0.001253620 -0.001800510 -0.001101885 -0.002399200 -0.001123859 0.000816894 0.003407854 0.081787638 0.029019050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1019.85058736545 -1019.85065344354 -0.000066078092 -1019.85065411621 -0.000000672676 -1019.85065412258 -0.000000006369 -1019.85065479303 -0.000000670445 -1019.85065479709 -0.000000004062 -1019.85065479993 -0.000000002840 -1019.85065480044 -0.000000000506 -1019.85065480048 -0.000000000043 -1019.85065480050 -0.000000000024 -1019.85065480 10 1.014995702352e+03 -5.643602543104e+03 1.976624321410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.852283 -18.852190 -18.811642 -18.811618 -14.070031 -14.069895 -14.067689 -14.067514 -10.086474 -10.086431 -10.070787 -10.070742 -10.038448 -10.002928 -10.002845 -9.999880 -9.999735 -9.987994 -9.987880 -9.913138 -9.913137 -1.061907 -1.054810 -0.983517 -0.981771 -0.931934 -0.888881 -0.883381 -0.881473 -0.873875 -0.754225 -0.748432 -0.733949 -0.706511 -0.652419 -0.631880 -0.618803 -0.591212 -0.558681 -0.545885 -0.519405 -0.509337 -0.470825 -0.470245 -0.453648 -0.445733 -0.444597 -0.429706 -0.425770 -0.420062 -0.392861 -0.382996 -0.373585 -0.372462 -0.368649 -0.360862 -0.357705 -0.356141 -0.353493 -0.352630 -0.349137 -0.348424 -0.347654 -0.343350 -0.340738 -0.333987 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0.825022 0.854185 0.859123 0.863944 0.907421 0.913347 0.959227 0.992586 0.996572 1.005012 1.031529 1.034704 1.064496 1.068588 1.073342 1.079981 1.091004 1.100961 1.121017 1.125095 1.154386 1.196069 1.205289 1.228440 1.240912 1.273090 1.304998 1.338867 1.372696 1.408694 1.641965 1.663450 1.727384 1.842071 22.225877 22.410385 22.453561 22.464244 22.467882 22.521966 22.566822 22.571458 22.592504 22.593227 22.601685 22.621923 22.622920 31.425073 31.434765 31.464307 31.470355 41.454624 41.478496 41.496836 41.576319 29.115150 29.115149 29.116263 29.116279 22.047599 22.047599 22.047730 22.047730 15.953012 15.957219 15.957773 15.956613 15.953593 15.947400 15.947491 15.947497 15.947531 15.959472 15.959460 15.956483 15.956489 2.446944 2.532621 2.806631 2.826198 1.631853 2.224083 2.252660 2.281678 2.152898 1.635117 1.725198 1.583954 1.614461 1.490188 1.584019 1.585414 1.482359 1.786752 1.746868 1.712695 1.576350 1.321550 1.654999 2.065234 1.501275 1.354359 1.934990 1.667145 1.452848 1.467227 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1.927678 2.384466 2.365623 2.659243 3.156803 3.380948 3.027063 3.871238 3.316481 3.721655 2.639182 2.954452 2.904971 3.222701 2.904665 2.793883 3.114377 2.965030 2.921332 3.115086 3.275895 2.958552 3.177085 2.818210 2.949269 2.606838 2.653254 3.368146 2.618575 2.776272 2.893216 3.041200 2.817583 3.027278 3.153549 3.011449 3.360576 2.722138 3.764474 3.962494 3.443568 3.941162 4.025600 5.054141 5.107432 5.295514 5.524074 57.422221 57.409938 57.412141 57.407160 57.405681 57.409275 57.410773 57.411058 57.381754 57.384337 57.411023 57.378395 57.379421 80.060747 80.058783 80.057458 80.058285 105.849996 105.847698 105.840306 105.835180 1.014995702352D+03 PT4395.200S Tue Mar 6 10:30:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.236917 -0.236908 -0.143652 -0.143662 0.075077 0.053257 0.075122 0.053304 0.049594 0.184886 0.184777 0.177504 0.177619 -0.221727 -0.195571 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85228 -18.85219 -18.81164 -18.81162 -14.07003 -14.06989 -14.06769 -14.06751 -10.08647 -10.08643 -10.07079 -10.07074 -10.03845 -10.00293 -10.00285 -9.99988 -9.99973 -9.98799 -9.98788 -9.91314 -9.91314 -1.06191 -1.05481 -0.98352 -0.98177 -0.93193 -0.88888 -0.88338 -0.88147 -0.87387 -0.75422 -0.74843 -0.73395 -0.70651 -0.65242 -0.63188 -0.61880 -0.59121 -0.55868 -0.54589 -0.51941 -0.50934 -0.47083 -0.47024 -0.45365 -0.44573 -0.44460 -0.42971 -0.42577 -0.42006 -0.39286 -0.38300 -0.37359 -0.37246 -0.36865 -0.36086 -0.35770 -0.35614 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85923 0.95276 0.90758 1.05786 1.20456 1.14769 0.25157 0.41887 0.31083 1.13242 0.85923 0.95272 0.90767 1.11909 1.14194 1.14919 0.32422 0.34435 0.31229 1.13257 0.85906 0.98200 0.86339 1.23001 1.05219 1.08182 0.38982 0.35331 0.23071 1.13257 0.85906 0.98202 0.86333 1.15273 1.13080 1.08048 0.38215 0.36396 0.22780 1.16054 0.82947 0.96494 0.78175 0.94646 0.82520 0.90175 0.16313 0.20168 0.17623 1.16052 0.82948 0.96213 0.78673 1.00230 0.86822 0.80813 0.15651 0.19642 0.19755 1.16054 0.82947 0.96493 0.78175 0.90868 0.86096 0.90379 0.17023 0.19543 0.17545 1.16052 0.82948 0.96215 0.78694 1.04610 0.82367 0.80877 0.14473 0.20849 0.19708 1.17431 0.81367 0.73926 0.58967 0.91579 0.82522 0.86214 0.09043 -0.11292 0.03461 1.17422 0.81402 0.73411 0.49930 0.88535 0.92129 0.83231 0.01541 0.00172 -0.07879 1.17422 0.81402 0.73414 0.49864 0.88234 0.92498 0.83160 0.00020 0.02239 -0.08323 1.17453 0.81382 0.79840 0.25167 0.84462 0.78924 0.83430 0.08757 0.16266 0.04788 1.17453 0.81382 0.79845 0.25072 0.81135 0.82129 0.83560 0.11983 0.13137 0.04780 1.17450 0.81371 0.77694 0.31506 0.87606 0.81360 0.86027 0.18320 0.21065 0.17218 1.17452 0.81369 0.77784 0.32086 0.89878 0.82999 0.81737 0.15215 0.19171 0.21432 1.17451 0.81371 0.77699 0.31477 0.85907 0.82942 0.86146 0.19959 0.19506 0.17163 1.17452 0.81369 0.77784 0.32075 0.92191 0.80640 0.81792 0.13602 0.20793 0.21426 1.17448 0.81414 0.75501 0.61619 0.68435 0.88808 0.99168 0.03417 0.11434 0.18040 1.17448 0.81414 0.75495 0.61656 0.77771 0.79409 0.99251 0.04328 0.10461 0.18087 1.17421 0.81440 0.72653 0.68782 0.88496 0.89914 0.94251 0.14979 0.15733 0.22581 1.17421 0.81440 0.72662 0.68745 0.86004 0.92232 0.94405 0.11512 0.18941 0.22785 0.51423 0.24770 0.51068 0.24950 0.51422 0.24756 0.51065 0.24930 0.50542 0.26728 0.50758 0.23940 0.50629 0.24189 0.50542 0.26743 0.50760 0.24002 0.50634 0.24222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.243361 -0.243122 -0.174884 -0.174894 0.048852 0.032009 0.048783 0.032079 0.067824 0.201053 0.200685 0.195311 0.195243 -0.196176 -0.191232 -0.196202 -0.191236 -0.252836 -0.253209 -0.662499 -0.661455 0.238074 0.239817 0.238220 0.240052 0.227302 0.253018 0.251821 0.227142 0.252384 0.251439 0.00000 -3.59310464e-01 -2.21102646e+00 -1.68793126e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9133 -5.6199 -0.0429 5.6938 -112.8710 -113.5061 -139.6572 -0.2267 10.4862 -1.3734 9.1405 8.5053 -17.6458 -0.2267 10.4862 -1.3734 -27.1978 92.4934 -0.2124 33.9991 -51.2887 -6.6072 6.0482 40.5347 5.6209 -17.8406 -3471.9561 -1958.3674 -1347.5192 153.6848 -54.4828 95.7855 -14.5414 -9.7749 0.1659 -856.5873 -926.1599 -616.6533 21.6852 32.6145 51.9299 0 -1019.8506548 5.17E-9 9.07E-5 6.7957258,6.3235064,-13.1192322,-0.1685566,7.7962384,-1.0210565 C01 [X(C13H10N4O4)] -0.3593105 -2.2110265 -0.0168793 @ -0.000004186 0.000054846 0.000117567 -0.000002606 0.000019210 -0.000116852 -0.000072392 -0.000040798 0.000189679 0.000055399 -0.000044226 -0.000195272 -0.000084584 -0.000041171 0.000089391 0.000087138 -0.000091646 -0.000005546 0.000072306 -0.000069642 -0.000087937 -0.000131338 -0.000000688 -0.000007393 -0.000024943 -0.000340444 -0.000004546 -0.000081532 0.000042234 0.000157061 0.000069723 0.000019119 -0.000139916 0.000119998 0.000122984 -0.000348339 -0.000090451 0.000137111 0.000335765 0.000092623 0.000050608 -0.000104754 -0.000044204 0.000109404 0.000017040 -0.000084632 0.000112087 0.000112184 0.000101372 0.000016908 0.000008299 0.000021402 -0.000116104 -0.000026691 -0.000015963 -0.000083304 0.000014206 -0.000046400 0.000055277 0.000004905 0.000040677 0.000050008 -0.000024130 0.000010939 0.000015575 -0.000004960 -0.000004654 0.000025890 0.000016205 0.000004940 0.000014847 0.000003172 0.000005893 0.000027101 -0.000018151 0.000004160 -0.000001025 -0.000001353 0.000013710 -0.000012170 -0.000004421 0.000007184 -0.000009640 0.000011996 -0.000006524 -0.000005255 0.000012264 -0.000009051 -0.000009260 0.000007329 -0.000004005 -0.000007836 -0.000006804 276.16349999999983 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19)(20,21)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:31OOO1O1N1N1N1N1CCCC3C3C2C2C2C2CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s3s9;s2s4s9;s5s10;s6s10;s7s11;s8s11;s1;s2;s18;s19;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000263722 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16349999999983 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19)(20,21)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:31OOO1O1N1N1N1N1CCCC3C3C2C2C2C2CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s3s9;s2s4s9;s5s10;s6s10;s7s11;s8s11;s1;s2;s18;s19;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13050.inp" -scrdir="/scratch/" chk=000263722-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 000263722 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000457 0.000111 0.096164 0.030752 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.429085e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.1318690690 230 544 230 74 74 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19)(20,21)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:31OOO1O1N1N1N1N1CCCC3C3C2C2C2C2CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s3s9;s2s4s9;s5s10;s6s10;s7s11;s8s11;s1;s2;s18;s19;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088400 0.000000 2.344231 3.437899 0.000000 3.460370 2.344312 4.250144 0.000000 5.152858 4.696342 6.108005 3.517013 0.000000 3.434841 6.021358 4.579212 5.324281 4.444985 0.000000 4.682294 5.150174 3.524771 6.105804 5.965044 3.997048 0.000000 6.019674 3.441524 5.319135 4.564788 4.001423 5.994421 4.447287 0.000000 2.370696 2.369778 2.458267 2.458512 3.674509 3.659126 3.673491 3.657440 0.000000 3.018572 3.632213 3.672753 3.140007 2.644370 2.644217 3.679045 3.682866 1.545391 0.000000 3.628219 3.022279 3.143247 3.668456 3.679469 3.681311 2.644224 2.644200 1.545727 1.639263 0.000000 1.373022 3.141946 1.245951 3.314594 5.037665 3.732644 3.711220 4.982704 1.535338 2.663569 2.635068 0.000000 3.152323 1.372984 3.307338 1.245977 3.713925 4.985876 5.035510 3.726788 1.535125 2.635109 2.662477 2.534020 0.000000 4.110279 4.031818 4.978769 3.068807 1.192512 3.507571 4.895662 3.633052 2.593566 1.452036 2.631386 3.918497 2.984245 0.000000 2.971456 4.910438 3.980736 4.273047 3.503901 1.192337 3.627466 4.912719 2.586227 1.451898 2.631981 3.016581 3.877425 2.445093 0.000000 4.021665 4.109652 3.075590 4.976002 4.895699 3.629984 1.192523 3.508779 2.593076 2.631157 1.451870 2.982795 3.916750 3.819271 2.938665 0.000000 4.908586 2.979331 4.271590 3.971015 3.629684 4.911351 3.504884 1.192356 2.585801 2.632807 1.451850 3.875998 3.013586 2.940277 3.827846 2.445555 0.000000 1.510857 5.273376 2.830509 4.771275 6.618928 4.244466 5.435536 7.398733 3.792236 4.455800 4.943617 2.459864 4.507804 5.585535 4.132477 5.040929 6.271823 0.000000 5.276551 1.510683 4.746353 2.831125 5.453425 7.401915 6.615612 4.250488 3.791527 4.948381 4.458884 4.497919 2.460052 5.053116 6.274929 5.584437 4.139321 6.367130 0.000000 2.496651 6.297349 3.357330 5.956947 7.199447 3.859987 5.083671 7.896040 4.498086 4.854276 5.284486 3.192685 5.555553 6.108237 4.128615 4.996573 6.714844 1.528462 7.546565 0.000000 6.312902 2.495272 5.932893 3.371575 5.122240 7.911151 7.188204 3.850924 4.502313 5.299138 4.854144 5.551546 3.200010 5.024605 6.729533 6.100736 4.125559 7.558677 1.528539 8.674783 0.000000 2.053771 5.800224 3.819604 4.887420 6.789382 4.648307 6.410240 8.056206 4.398852 4.938466 5.676451 3.272726 4.901992 5.871753 4.592020 5.937567 6.958759 1.100389 6.748839 2.201651 7.904702 0.000000 2.127040 5.099684 2.550779 4.959310 7.229581 5.155993 5.646653 7.537498 4.057000 5.024961 5.220526 2.600751 4.590937 6.185229 4.920494 5.285644 6.460435 1.104095 6.090392 2.197364 7.416930 1.811667 0.000000 5.789577 2.054060 4.850568 3.816443 6.433500 8.055331 6.789267 4.673982 4.396245 5.681968 4.947112 4.882247 3.270738 5.953211 6.959574 5.874863 4.612528 6.730553 1.100394 7.871719 2.201732 7.201784 6.291640 0.000000 5.107909 2.127299 4.945916 2.542760 5.644045 7.535486 7.228831 5.151563 4.053867 5.216134 5.023997 4.586906 2.596455 5.281673 6.456621 6.184470 4.919367 6.100659 1.104018 7.417937 2.197277 6.320271 5.819583 1.811926 0.000000 3.446594 7.220890 4.196889 6.871809 8.252577 4.827510 6.013361 8.967552 5.551743 5.952322 6.367476 4.181523 6.524143 7.182168 5.196508 6.024797 7.790935 2.158420 8.401317 1.105565 9.600826 2.531846 2.563407 8.668668 8.205183 0.000000 2.822229 6.110248 2.878789 6.159970 7.302771 3.897575 4.248986 7.472501 4.349522 4.772958 4.882801 3.027938 5.543933 6.148154 4.106045 4.341835 6.298686 2.186185 7.441567 1.102681 8.564606 3.117070 2.520290 7.666694 7.464316 1.786380 0.000000 2.721265 6.651618 3.996655 6.054977 6.790561 3.095206 5.131613 7.911973 4.597851 4.595070 5.280901 3.562016 5.747612 5.751883 3.609054 5.024508 6.724296 2.183999 7.944024 1.102918 8.936492 2.560652 3.112767 8.387606 7.825679 1.789583 1.795382 0.000000 7.235399 3.445818 6.846465 4.207847 6.049648 8.981529 8.242577 4.821951 5.555019 6.380556 5.952926 6.519069 4.186969 6.050403 7.804265 7.175905 5.195640 8.412731 2.158799 9.600071 1.105558 8.702771 8.201843 2.532840 2.563342 10.484570 9.517715 9.903915 0.000000 6.138061 2.819737 6.145733 2.899190 4.280993 7.490962 7.287368 3.862666 4.354501 4.895337 4.765141 5.548248 3.036737 4.364941 6.314882 6.135246 4.085139 7.469574 2.186045 8.583393 1.102726 7.715837 7.478443 3.117015 2.520256 9.538709 8.569655 8.721865 1.786422 0.000000 6.662940 2.719619 6.023396 4.014286 5.190874 7.932122 6.776272 3.098484 4.604307 5.304291 4.598826 5.739706 3.571922 5.068343 6.745620 5.743662 3.614304 7.948201 2.183850 8.926200 1.102840 8.412010 7.817428 2.560183 3.112518 9.893009 8.692564 9.169336 1.789736 1.795222 0.000000 C13H10N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,12,13,10,11,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(14,15,16,17)(18,19)(20,21)/CRV:5.2,6.2,7.2,8.2,9.3,10.3,14.1,15.1,16.1,17.1,18.1,19.1/rA:31OOO1O1N1N1N1N1CCCC3C3C2C2C2C2CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s3s9;s2s4s9;s5s10;s6s10;s7s11;s8s11;s1;s2;s18;s19;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290537 0.2685809 0.2356125 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= 10731 NPrTT= 56416 LenC2= 9600 LenP2D= 31383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.35D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1019.37764381267 -1018.42282084733 0.954822965346 -1019.21295820171 -0.790137354386 -1019.82856787485 -0.615609673135 -1019.81486832236 0.013699552492 -1019.82879145632 -0.013923133967 -1019.85051102665 -0.021719570330 -1019.85067979685 -0.000168770197 -1019.85068585234 -0.000006055490 -1019.85072678586 -0.000040933524 -1019.85071582317 0.000010962698 -1019.85072750812 -0.000011684955 -1019.85072768470 -0.000000176576 -1019.85072791359 -0.000000228888 -1019.85072792134 -0.000000007757 -1019.85072792203 -0.000000000688 -1019.85072792204 -0.000000000009 -1019.85072792209 -0.000000000048 -1019.85072792 18 1.014995219368e+03 -5.643601363699e+03 1.976623547340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035367. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 3.29D+02 8.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 3.99D+02 4.25D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 2.86D+00 2.35D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 3.25D-03 6.14D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 1.09D-06 9.09D-05. 24 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 1.82D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 1.62D-14 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.992 0.064 137.352 -2.427 -0.356 155.871 377.458 0.204 217.898 -16.933 -1.794 362.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2661.300S Tue Mar 6 10:42:11 2018 -18.85228 -18.85219 -18.81164 -18.81161 -14.07007 -14.06993 -14.06769 -14.06752 -10.08648 -10.08644 -10.07080 -10.07076 -10.03846 -10.00297 -10.00289 -9.99988 -9.99974 -9.98799 -9.98788 -9.91313 -9.91313 -1.06191 -1.05481 -0.98352 -0.98177 -0.93194 -0.88890 -0.88339 -0.88149 -0.87388 -0.75423 -0.74844 -0.73395 -0.70651 -0.65242 -0.63189 -0.61881 -0.59121 -0.55869 -0.54588 -0.51940 -0.50934 -0.47083 -0.47025 -0.45365 -0.44574 -0.44460 -0.42971 -0.42577 -0.42006 -0.39286 -0.38299 -0.37358 -0.37246 -0.36866 -0.36088 -0.35771 -0.35615 -0.35350 -0.35263 -0.34915 -0.34844 -0.34766 -0.34336 -0.34075 -0.33400 -0.32988 -0.32950 -0.32518 -0.30848 -0.30041 -0.29675 -0.27910 -0.27624 -0.13252 -0.12390 -0.10149 -0.08684 -0.08407 -0.06284 -0.04275 -0.04187 -0.03662 -0.01917 0.00540 0.01395 0.02751 0.03540 0.05526 0.06540 0.07767 0.08627 0.08961 0.10498 0.10571 0.12908 0.12985 0.13705 0.13933 0.15252 0.15345 0.15586 0.15900 0.16685 0.17084 0.17108 0.17619 0.18920 0.19334 0.21118 0.21189 0.22406 0.23160 0.23460 0.23966 0.24506 0.25067 0.25894 0.26361 0.27013 0.27179 0.27399 0.29112 0.29251 0.29553 0.31265 0.31382 0.32327 0.32753 0.33376 0.34107 0.36137 0.36155 0.37903 0.38840 0.39508 0.39905 0.40249 0.41634 0.42365 0.42411 0.42658 0.45066 0.45749 0.47067 0.48777 0.49012 0.50214 0.52250 0.52670 0.53848 0.54435 0.55475 0.55850 0.57801 0.59310 0.60923 0.62518 0.63248 0.64349 0.66925 0.67660 0.68283 0.70573 0.72688 0.72929 0.77493 0.77603 0.77840 0.78532 0.79553 0.81012 0.81788 0.82119 0.82357 0.82503 0.85418 0.85908 0.86395 0.90747 0.91333 0.95925 0.99264 0.99660 1.00503 1.03152 1.03473 1.06451 1.06863 1.07337 1.08000 1.09102 1.10096 1.12100 1.12509 1.15443 1.19610 1.20530 1.22844 1.24092 1.27311 1.30502 1.33890 1.37270 1.40870 1.64197 1.66346 1.72741 1.84206 22.22587 22.41038 22.45354 22.46424 22.46788 22.52196 22.56681 22.57145 22.59250 22.59322 22.60166 22.62191 22.62291 31.42506 31.43475 31.46429 31.47034 41.45462 41.47850 41.49684 41.57632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.243290 -0.243075 -0.174900 -0.174872 0.048863 0.032140 0.048736 0.032218 0.067928 0.201058 0.200754 0.195210 0.195119 -0.196148 -0.191483 -0.196097 -0.191537 -0.252819 -0.253244 -0.662349 -0.661307 0.238060 0.239814 0.238216 0.240065 0.227265 0.252971 0.251817 0.227104 0.252344 0.251436 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 19 20 21 O O O O N N N N C C C C C C C C C C C C C -0.243290 -0.243075 -0.174900 -0.174872 0.048863 0.032140 0.048736 0.032218 0.067928 0.201058 0.200754 0.195210 0.195119 -0.196148 -0.191483 -0.196097 -0.191537 0.225054 0.225037 0.069705 0.069578 0.00000 -2.44158558e-03 -2.23968092e+00 -9.74660074e-03 2.05992297e+02 6.42899946e-02 1.37352217e+02 -2.42713232e+00 -3.55939205e-01 1.55871313e+02 -2.3727 -0.0002 0.0004 0.0005 4.7219 8.1555 21.2139 34.1170 49.3935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0226 34.0106 49.3791 59.0014 64.2015 79.2883 85.5446 89.7164 97.3445 99.9094 109.0541 127.2489 130.3735 137.0219 150.2058 189.0032 197.1900 219.6777 235.9968 247.7347 274.7160 293.3391 309.3953 361.1345 361.5776 417.7387 418.8908 425.1057 441.5930 452.9293 455.8659 480.6781 573.1654 574.2714 609.2043 624.6117 686.6422 713.6023 725.8235 744.1089 747.0006 791.8222 812.6363 817.8172 853.1276 910.6491 975.4128 1000.3079 1016.4961 1038.2556 1096.5944 1097.4583 1133.4799 1150.5630 1157.6484 1158.9322 1202.8581 1213.7771 1272.0837 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