Gaussian 09 GINC-KIMIK2068 CBGUSER 000224014 EM64L-G09RevD.01 2-Dec-2017 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 170.10449999999997 0 1 AuxInfo=1/0/N:11,9,7,6,12,8,10,13,4,5,3,1,2/CRV:5.2,7.3,8.3,9.1,12.1,13.1/rA:26O1O1NN1NCCCCC3CC2C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s8;s9;s4s8;s2s3s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31930.inp" -scrdir="/scratch/" chk=000224014.chk nprocshared=4 mem=3GB #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 000224014 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 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 3 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 13 10 13 24 12 13 25 26 7 8 14 15 9 16 17 10 12 18 11 19 20 21 22 23 1.2046 1.2078 1.4199 1.4535 1.0241 1.1552 1.4027 1.0073 1.0135 1.533 1.5461 1.1081 1.1125 1.5354 1.1101 1.107 1.543 1.4561 1.1323 1.5266 1.1076 1.1085 1.0965 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 13 25 7 7 7 8 8 14 6 6 6 9 9 16 6 6 6 10 10 12 7 7 7 11 11 19 1 1 3 9 9 9 21 21 22 2 2 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 24 24 25 26 26 8 14 15 14 15 15 9 16 17 16 17 17 10 12 18 12 18 18 11 19 20 19 20 20 3 8 8 21 22 23 22 23 23 3 5 5 122.7162 120.1997 117.0179 122.0887 117.2259 115.1027 113.3544 110.2109 109.3368 108.891 108.3327 106.4683 111.0575 109.6546 110.6511 109.5396 109.6808 106.1329 110.4234 110.6966 107.7524 113.1493 106.0472 108.5078 111.4481 110.0774 109.8633 109.6829 109.6092 106.0135 122.0661 123.5344 114.392 111.6231 111.1456 111.7611 107.2917 107.4023 107.3781 123.4645 123.0832 113.2354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 4 4 12 12 8 8 5 5 -1 -2 180.6697 estimate D2E/DX2|estimate D2E/DX2 180.2483 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 24 24 10 10 24 24 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 6 6 12 12 18 18 7 7 7 19 19 19 20 20 20 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 8 1 8 2 5 2 5 2 3 2 3 9 16 17 9 16 17 9 16 17 10 12 18 10 12 18 10 12 18 11 19 20 11 19 20 11 19 20 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 13.4363 -165.5953 -169.6124 11.356 41.3364 -143.8757 -135.706 39.082 -162.4322 22.7571 -10.0901 175.0992 178.5427 -60.254 56.4851 56.2148 177.4181 -65.8428 -60.4861 60.7173 177.4564 67.0951 -58.9993 -177.5053 -169.8468 64.0589 -54.4471 -54.4406 179.4651 60.959 -179.9775 -58.0477 58.3332 58.7517 -179.3185 -62.9376 -57.3571 64.5727 -179.0463 16.2653 -164.7192 140.9705 -40.014 -100.1997 78.8157 -60.1374 -179.8823 60.17 177.7049 57.96 -61.9877 61.6991 -58.0458 -177.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4981 LenP2D= 16808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.44D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00196 0.00296 0.00322 0.00373 0.00415 0.01058 0.01252 0.01481 0.01678 0.03488 0.03523 0.03550 0.03606 0.04776 0.04815 0.04829 0.05008 0.05428 0.05513 0.05559 0.05586 0.07449 0.08167 0.08299 0.08338 0.08468 0.09007 0.12097 0.12218 0.12327 0.15392 0.15652 0.15976 0.15997 0.16003 0.16111 0.17570 0.19913 0.21886 0.21913 0.22603 0.23204 0.23713 0.24823 0.25790 0.26761 0.27569 0.28778 0.28936 0.29600 0.30448 0.31968 0.32430 0.32721 0.32777 0.32833 0.32934 0.33233 0.34090 0.34148 0.34188 0.36801 0.37431 0.41142 0.43694 0.44979 0.45992 0.46575 0.88101 1.01512 1.25784 RFO step: Lambda=-1.14626277D-07. 1 2 0.00103789 0.00000091 0.00000105 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.36382 2.36504 2.64224 2.72038 1.93817 2.25891 2.63029 1.92495 1.92346 2.91552 2.95389 2.09097 2.08928 2.92177 2.09568 2.09606 2.97262 2.78126 2.09652 2.91694 2.09605 2.09497 2.09028 2.08838 2.09045 2.20763 2.02753 2.04714 2.16857 2.03568 2.07361 1.99209 1.92220 1.91919 1.89360 1.85173 1.88078 1.95463 1.91265 1.91969 1.90143 1.90688 1.86636 1.91609 1.95965 1.88132 1.98770 1.83025 1.88094 1.96684 1.90713 1.90415 1.91259 1.91225 1.85765 2.19744 2.07992 2.00582 1.93689 1.94316 1.93889 1.88070 1.88009 1.88145 2.17622 2.15858 1.94818 3.10741 3.13753 0.08443 -3.05242 -3.10395 0.04239 0.21023 -2.95267 -2.88411 0.23618 -2.99988 0.16277 0.02929 -3.09126 -3.12459 -1.01240 1.03462 1.02383 3.13603 -1.10014 -1.04628 1.06592 3.11294 1.18032 -1.04960 -3.11862 -2.95252 1.10074 -0.96827 -0.93579 3.11748 1.04847 3.13549 -1.01705 1.00740 1.01682 -3.13572 -1.11127 -1.01639 1.11426 3.13871 0.85816 -2.28784 3.07239 -0.07360 -1.15874 1.97845 -1.04341 -3.13825 1.04780 3.11221 1.01737 -1.07976 1.08009 -1.01475 -3.11188 0.00003 -0.00002 -0.00002 0.00011 -0.00001 0.00007 -0.00003 0.00001 0.00003 -0.00001 -0.00007 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00005 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00011 0.00000 0.00002 -0.00005 0.00004 0.00011 -0.00001 -0.00043 0.00003 -0.00001 -0.00006 0.00004 0.00004 0.00015 0.00004 -0.00007 -0.00005 0.00003 0.00002 0.00005 0.00004 0.00005 -0.00016 -0.00006 0.00022 0.00012 0.00004 0.00005 -0.00017 -0.00010 0.00003 0.00009 0.00018 -0.00002 -0.00006 0.00002 -0.00008 0.00010 0.00003 -0.00002 0.00004 0.00002 0.00018 -0.00006 -0.00026 0.00008 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00008 0.00005 -0.00001 -0.00008 0.00003 0.00002 0.00003 0.00001 -0.00005 -0.00015 0.00021 0.00031 0.00048 0.00010 0.00037 -0.00006 0.00021 -0.00209 -0.00168 -0.00192 -0.00150 -0.00234 -0.00275 -0.00021 -0.00062 -0.00051 -0.00041 -0.00046 -0.00043 -0.00032 -0.00038 -0.00037 -0.00027 -0.00032 0.00048 0.00051 0.00028 0.00030 0.00034 0.00011 0.00042 0.00045 0.00022 -0.00011 -0.00012 -0.00008 -0.00017 -0.00018 -0.00013 -0.00022 -0.00023 -0.00019 0.00039 0.00014 0.00040 0.00015 0.00030 0.00005 0.00004 0.00007 0.00009 0.00003 0.00005 0.00008 0.00002 0.00005 0.00008 0.00000 -0.00004 0.00000 0.00020 -0.00002 0.00002 -0.00007 -0.00002 -0.00004 0.00006 -0.00005 0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00008 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00003 0.00010 0.00003 0.00009 0.00002 0.00004 -0.00010 -0.00001 0.00009 0.00011 -0.00013 0.00005 -0.00001 -0.00005 0.00003 0.00002 -0.00004 0.00006 0.00009 0.00023 -0.00039 -0.00008 0.00011 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00024 0.00010 -0.00034 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00006 -0.00012 -0.00034 0.00060 0.00015 0.00048 0.00003 0.00019 0.00028 0.00032 0.00041 -0.00138 -0.00147 0.00017 0.00009 0.00005 0.00011 0.00003 -0.00002 0.00004 -0.00004 0.00021 0.00027 0.00019 -0.00088 -0.00048 -0.00082 -0.00092 -0.00052 -0.00086 -0.00097 -0.00057 -0.00091 0.00006 0.00006 0.00005 0.00002 0.00002 0.00000 0.00004 0.00004 0.00002 0.00078 0.00120 0.00064 0.00106 0.00052 0.00094 -0.00012 -0.00014 -0.00014 -0.00012 -0.00015 -0.00014 -0.00009 -0.00011 -0.00010 0.00002 0.00000 -0.00004 0.00031 -0.00002 0.00003 -0.00012 0.00002 0.00007 0.00005 -0.00049 0.00007 -0.00002 -0.00009 0.00003 0.00005 0.00007 -0.00002 -0.00006 -0.00005 0.00003 0.00002 0.00004 0.00004 0.00005 -0.00024 -0.00009 0.00032 0.00014 0.00013 0.00007 -0.00013 -0.00019 0.00002 0.00017 0.00029 -0.00015 -0.00001 0.00002 -0.00013 0.00013 0.00005 -0.00005 0.00010 0.00011 0.00041 -0.00045 -0.00034 0.00020 -0.00005 0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00026 0.00002 -0.00029 0.00002 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00012 0.00015 0.00019 0.00014 0.00070 0.00052 0.00042 0.00023 -0.00190 -0.00140 -0.00160 -0.00110 -0.00372 -0.00422 -0.00003 -0.00053 -0.00046 -0.00029 -0.00043 -0.00045 -0.00028 -0.00042 -0.00016 0.00001 -0.00013 -0.00040 0.00003 -0.00054 -0.00061 -0.00018 -0.00075 -0.00056 -0.00012 -0.00069 -0.00005 -0.00006 -0.00003 -0.00015 -0.00016 -0.00013 -0.00018 -0.00019 -0.00016 0.00116 0.00133 0.00104 0.00121 0.00082 0.00099 -0.00008 -0.00008 -0.00004 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00003 2.36384 2.36504 2.64220 2.72068 1.93815 2.25894 2.63018 1.92497 1.92353 2.91557 2.95341 2.09104 2.08927 2.92167 2.09571 2.09611 2.97269 2.78125 2.09646 2.91689 2.09608 2.09499 2.09032 2.08842 2.09050 2.20739 2.02744 2.04745 2.16871 2.03581 2.07368 1.99197 1.92201 1.91921 1.89377 1.85202 1.88063 1.95463 1.91267 1.91956 1.90156 1.90693 1.86630 1.91619 1.95976 1.88173 1.98725 1.82991 1.88113 1.96680 1.90717 1.90420 1.91259 1.91223 1.85763 2.19770 2.07995 2.00553 1.93691 1.94312 1.93889 1.88072 1.88011 1.88145 2.17620 2.15846 1.94832 3.10760 3.13767 0.08513 -3.05189 -3.10353 0.04262 0.20832 -2.95407 -2.88572 0.23508 -3.00360 0.15855 0.02925 -3.09179 -3.12505 -1.01269 1.03420 1.02339 3.13575 -1.10055 -1.04643 1.06592 3.11281 1.17991 -1.04957 -3.11915 -2.95314 1.10057 -0.96902 -0.93634 3.11736 1.04777 3.13544 -1.01711 1.00737 1.01667 -3.13588 -1.11140 -1.01657 1.11406 3.13854 0.85932 -2.28651 3.07343 -0.07239 -1.15792 1.97944 -1.04349 -3.13833 1.04776 3.11211 1.01728 -1.07982 1.08003 -1.01481 -3.11191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000021 0.004001 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.391949e-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 1 2 3 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 13 10 13 24 12 13 25 26 7 8 14 15 9 16 17 10 12 18 11 19 20 21 22 23 1.2509 1.2515 1.3982 1.4396 1.0256 1.1954 1.3919 1.0186 1.0179 1.5428 1.5631 1.1065 1.1056 1.5461 1.109 1.1092 1.573 1.4718 1.1094 1.5436 1.1092 1.1086 1.1061 1.1051 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 10 13 13 13 25 7 7 7 8 8 14 6 6 6 9 9 16 6 6 6 10 10 12 7 7 7 11 11 19 1 1 3 9 9 9 21 21 22 2 2 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 13 24 24 25 26 26 8 14 15 14 15 15 9 16 17 16 17 17 10 12 18 12 18 18 11 19 20 19 20 20 3 8 8 21 22 23 22 23 23 3 5 5 126.488 116.1689 117.2922 124.2498 116.6357 118.8091 114.1386 110.1342 109.9615 108.4951 106.0965 107.7607 111.9922 109.5869 109.9901 108.9442 109.2562 106.9343 109.7839 112.2796 107.7917 113.8866 104.8659 107.7698 112.6918 109.2708 109.0997 109.5836 109.5639 106.4353 125.9039 119.1707 114.9248 110.9755 111.335 111.0902 107.7563 107.721 107.799 124.688 123.6777 111.6223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 4 12 8 5 -1 178.0412 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 13 24 24 10 10 24 24 25 25 26 26 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 6 6 12 12 18 18 7 7 7 19 19 19 20 20 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 8 1 8 2 5 2 5 2 3 2 3 9 16 17 9 16 17 9 16 17 10 12 18 10 12 18 10 12 18 11 19 20 11 19 20 11 19 20 1 3 1 3 1 3 21 22 23 21 22 23 21 22 4.8375 -174.8905 -177.8433 2.4287 12.0451 -169.1755 -165.2475 13.5319 -171.8802 9.3258 1.678 -177.1159 -179.0257 -58.006 59.2796 58.6614 179.6812 -63.0333 -59.9473 61.0725 178.358 67.6272 -60.1377 -178.6835 -169.1672 63.068 -55.4779 -53.6167 178.6185 60.0726 179.6501 -58.2728 57.7197 58.2595 -179.6634 -63.6709 -58.2349 63.8422 179.8347 49.1688 -131.0835 176.0351 -4.2172 -66.3908 113.3568 -59.7833 -179.8086 60.0346 178.3163 58.2909 -61.8659 61.8845 -58.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:11,9,7,6,12,8,10,13,4,5,3,1,2/CRV:5.2,7.3,8.3,9.1,12.1,13.1/rA:26O1O1NN1NCCCCC3CC2C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s8;s9;s4s8;s2s3s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.974914 0.000000 2.298524 2.346825 0.000000 4.586304 5.906285 3.564601 0.000000 4.056098 2.296961 2.385188 5.305336 0.000000 2.804581 5.450589 3.809116 3.470055 6.095778 0.000000 3.166519 5.970822 4.297600 3.724081 6.292160 1.532956 0.000000 2.426015 4.394417 2.491321 2.611201 4.853719 1.546051 2.572793 0.000000 4.320145 7.259765 5.773538 5.046768 7.742397 2.529555 1.535364 3.925600 0.000000 1.204576 2.994879 1.419906 3.522475 3.643238 2.536952 3.120161 1.543025 4.510459 0.000000 5.218878 8.068116 6.613426 5.807588 8.298947 3.888871 2.530181 5.102514 1.526562 5.482777 0.000000 3.552839 5.123935 2.848276 1.155172 4.935811 2.470153 2.996900 1.456079 4.399088 2.503522 5.352326 0.000000 2.864134 1.207795 1.453521 4.940046 1.402735 5.055922 5.453185 3.857548 6.861553 2.521864 7.597192 4.295671 0.000000 3.869118 6.376705 4.643840 3.573464 6.982977 1.108142 2.179834 2.174315 2.750568 3.484906 4.176855 2.749336 5.965158 0.000000 2.579546 5.298992 4.103196 4.490621 6.340687 1.112461 2.171837 2.170205 2.773102 2.712269 4.186841 3.414374 5.151572 1.778901 0.000000 2.551716 5.326923 3.898462 4.132376 5.645934 2.174162 1.110085 2.825161 2.174793 2.776501 2.765236 3.369855 4.846682 3.096230 2.509080 0.000000 3.824505 6.362550 4.416529 3.061837 6.299032 2.184565 1.106984 2.810079 2.174294 3.500855 2.755097 2.653269 5.655796 2.567353 3.098291 1.772177 0.000000 2.989502 4.498106 2.876786 3.156149 5.225593 2.177131 3.524339 1.132299 4.704830 2.151502 6.016309 2.109262 4.133186 2.451567 2.489061 3.850129 3.823912 0.000000 5.077245 7.974791 6.345665 5.097855 8.446849 2.763471 2.179869 4.206042 1.107642 5.099237 2.167093 4.546062 7.548578 2.519905 3.113110 3.095658 2.544482 4.833801 0.000000 4.203568 7.175425 5.994571 5.800607 7.965858 2.762761 2.177742 4.219468 1.108463 4.632303 2.166761 4.997109 6.960218 3.067935 2.541600 2.530260 3.092986 4.862087 1.770018 0.000000 4.918938 7.653999 6.411082 6.114713 7.869859 4.220533 2.800172 5.277884 2.183232 5.343588 1.096546 5.610521 7.224765 4.749705 4.407631 2.579460 3.115737 6.255013 3.091676 2.534229 0.000000 6.121710 9.018534 7.643831 6.790235 9.353706 4.699863 3.489457 6.032084 2.176943 6.458313 1.096109 6.335465 8.612536 4.850476 4.870038 3.773255 3.767295 6.869725 2.503750 2.503565 1.765895 0.000000 5.682751 8.406557 6.739590 5.453318 8.354310 4.222527 2.802293 5.267969 2.184572 5.752584 1.096054 5.213600 7.791636 4.418309 4.761530 3.134659 2.572427 6.234421 2.538548 3.092519 1.767103 1.766478 0.000000 3.198599 3.137555 1.024076 2.942909 2.603742 4.098218 4.609394 2.633604 6.131529 2.127846 6.963969 2.486670 2.124577 4.764058 4.596236 4.383443 4.507906 2.943858 6.581759 6.494513 6.864886 8.015706 6.946839 0.000000 4.347591 3.184999 2.591618 4.867709 1.007300 6.083772 6.110458 4.867639 7.579391 3.820704 8.017443 4.683971 2.117440 6.936512 6.484969 5.494759 5.952837 5.382095 8.264859 7.933318 7.606701 9.095917 7.949602 2.563981 0.000000 4.719977 2.533712 3.308736 6.314558 1.013542 6.976067 7.136985 5.784968 8.542337 4.484328 9.041672 5.938819 2.072635 7.900092 7.134312 6.409094 7.192796 6.126946 9.301436 8.703426 8.527972 10.078257 9.135101 3.600392 1.705336 0.000000 1.2428350 0.3739655 0.3322598 -10.05480 -10.03848 -9.97320 -9.96279 -9.91725 -9.89370 -9.89206 -9.87738 -1.01815 -0.99978 -0.87781 -0.87029 -0.83767 -0.77049 -0.71526 -0.65439 -0.61259 -0.56708 -0.54345 -0.53686 -0.52837 -0.51186 -0.47980 -0.45794 -0.42392 -0.41247 -0.39860 -0.38856 -0.37893 -0.37613 -0.36918 -0.36052 -0.34173 -0.32702 -0.32146 -0.31597 -0.30825 -0.29716 -0.28581 -0.28172 -0.26255 -0.25658 -0.24373 -0.23087 -0.06721 -0.02969 -0.01961 -0.00862 0.03025 0.05915 0.08218 0.08977 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77118 -18.75821 -14.05287 -14.03712 -14.02864 -10.05480 -10.03848 -9.97320 -9.96279 -9.91725 -9.89370 -9.89206 -9.87738 -1.01815 -0.99978 -0.87781 -0.87029 -0.83767 -0.77049 -0.71526 -0.65439 -0.61259 -0.56708 -0.54345 -0.53686 -0.52837 -0.51186 -0.47980 -0.45794 -0.42392 -0.41247 -0.39860 -0.38856 -0.37893 -0.37613 -0.36918 -0.36052 -0.34173 -0.32702 -0.32146 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1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85919 0.97677 0.83459 1.29411 1.08196 1.03312 0.41380 0.18013 0.34780 1.13246 0.85922 0.97700 0.82722 1.22681 1.06381 1.11920 0.38555 0.24755 0.33311 1.15918 0.83111 0.82392 0.73762 0.95643 0.97962 1.17480 0.15368 0.18374 0.49776 1.16035 0.82965 0.94692 0.72665 0.82245 1.03887 0.88694 0.20597 0.15767 0.19752 1.15915 0.83130 0.82903 0.72430 1.01378 1.08997 1.03580 0.25606 0.37472 0.30375 1.17429 0.81420 0.72375 0.65833 0.84295 0.91315 0.90261 0.08251 0.16395 0.12319 1.17427 0.81424 0.72286 0.62434 0.89108 0.91817 0.86159 0.10839 0.17272 0.08970 1.17425 0.81401 0.72477 0.63370 0.90806 0.84206 0.91712 0.06064 0.03642 0.14941 1.17428 0.81429 0.72431 0.60688 0.87394 0.90886 0.87974 0.10955 0.16981 0.09083 1.17452 0.81408 0.79125 0.23982 0.86260 0.87780 0.75415 0.04828 0.04712 0.13559 1.17422 0.81434 0.72594 0.67640 0.92080 0.92316 0.87651 0.22485 0.22974 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AuxInfo=1/0/N:11,9,7,6,12,8,10,13,4,5,3,1,2/CRV:5.2,7.3,8.3,9.1,12.1,13.1/rA:26O1O1NN1NCCCCC3CC2C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s8;s9;s4s8;s2s3s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932752 0.000000 2.360301 2.385229 0.000000 4.792453 5.784499 3.419838 0.000000 4.321904 2.331440 2.342302 4.900020 0.000000 2.934208 5.473468 3.669601 3.574025 5.905111 0.000000 3.569054 5.679331 3.919768 3.858669 5.811149 1.542829 0.000000 2.440760 4.524847 2.506648 2.666754 4.810691 1.563133 2.606946 0.000000 4.673882 6.946233 5.401232 5.227380 7.227492 2.560748 1.546132 3.975288 0.000000 1.250879 2.993302 1.398214 3.586817 3.680423 2.565614 3.165525 1.573042 4.546514 0.000000 5.709115 7.566090 6.146878 6.016073 7.609922 3.942580 2.571869 5.178419 1.543577 5.547166 0.000000 3.695641 5.106551 2.761023 1.195364 4.698254 2.520705 3.082431 1.471781 4.513110 2.552559 5.497833 0.000000 2.992677 1.251526 1.439561 4.704557 1.391891 4.963285 5.073244 3.895307 6.466503 2.534007 7.045980 4.174938 0.000000 3.922257 6.483702 4.565249 3.680634 6.810683 1.106492 2.186299 2.182899 2.801579 3.511256 4.243362 2.787966 5.926294 0.000000 2.554348 5.389601 4.000251 4.561970 6.245318 1.105601 2.183420 2.150360 2.808795 2.687763 4.243309 3.430634 5.130564 1.786902 0.000000 3.085520 4.871824 3.403656 4.214641 5.085705 2.181129 1.108984 2.840630 2.175700 2.802565 2.795493 3.421444 4.340183 3.100149 2.524799 0.000000 4.278382 6.039296 4.028799 3.219783 5.736543 2.186468 1.109185 2.856944 2.179902 3.584965 2.800276 2.759853 5.232087 2.546950 3.101514 1.782334 0.000000 2.737259 4.901378 3.134187 3.192850 5.417990 2.175778 3.533887 1.109431 4.735140 2.144942 6.069054 2.096101 4.422419 2.457077 2.450067 3.841835 3.844128 0.000000 5.352151 7.770591 6.047890 5.301010 7.986948 2.786990 2.180087 4.258511 1.109180 5.141947 2.181890 4.668241 7.234874 2.569867 3.138707 3.091274 2.532859 4.873396 0.000000 4.454747 6.898961 5.645208 5.950001 7.527393 2.779677 2.177444 4.242247 1.108609 4.626251 2.181210 5.080318 6.613765 3.115797 2.570605 2.524063 3.092248 4.866664 1.776263 0.000000 5.455512 7.015376 5.869745 6.284730 7.106915 4.266723 2.837223 5.336517 2.197392 5.386379 1.106127 5.730885 6.574662 4.807687 4.459662 2.607306 3.162768 6.288403 3.107841 2.545721 0.000000 6.571370 8.534052 7.198137 7.017851 8.680496 4.756526 3.534602 6.111013 2.201174 6.518651 1.105123 6.490468 8.082031 4.926622 4.929291 3.809455 3.816241 6.925902 2.528106 2.526573 1.786171 0.000000 6.215876 7.880245 6.261813 5.672175 7.595827 4.273622 2.840990 5.351650 2.198913 5.839663 1.106220 5.368777 7.204007 4.473394 4.813574 3.163868 2.616562 6.295901 2.547946 3.108244 1.786655 1.786732 0.000000 3.227298 3.252576 1.025633 2.593632 2.466055 3.812288 3.992596 2.564354 5.531268 2.066837 6.224487 2.236052 2.116190 4.553807 4.389525 3.654119 3.822672 3.241079 6.068112 5.956695 6.051180 7.307419 6.163128 0.000000 4.778219 3.255941 2.550351 4.354545 1.018639 5.858597 5.650218 4.782708 7.085928 3.927552 7.389645 4.376391 2.137967 6.681153 6.367343 5.024270 5.384527 5.476360 7.781615 7.530351 6.957917 8.482076 7.231689 2.267722 0.000000 5.027523 2.545773 3.272450 5.896182 1.017854 6.845065 6.721844 5.771634 8.091003 4.546327 8.401303 5.710573 2.060019 7.780229 7.112706 5.925432 6.683013 6.335737 8.898897 8.339600 7.812670 9.451793 8.411436 3.475448 1.752977 0.000000 1.0090725 0.4003053 0.3635313 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5008 LenP2D= 16893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.95D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -626.165857825979 -625.911859241532 0.253998584447 -626.422713938114 -0.510854696582 -626.519350950905 -0.096637012791 -626.547446485190 -0.028095534285 -626.554113789680 -0.006667304489 -626.555089550910 -0.000975761230 -626.555130377313 -0.000040826403 -626.555134950218 -0.000004572905 -626.555136840588 -0.000001890369 -626.555041441032 0.000095399556 -626.555041536692 -0.000000095660 -626.555041519067 0.000000017625 -626.555041587508 -0.000000068441 -626.555041594764 -0.000000007255 -626.555041594945 -0.000000000182 -626.555041594981 -0.000000000035 -626.555041594994 -0.000000000013 -626.555041595 18 6.241002295061e+02 -3.007350735189e+03 9.843082002424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.33483417e-02 6.86174557e-01 4.21743898e-01 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 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010135141 -0.070230970 0.005484193 0.016820155 -0.054375446 -0.034041171 -0.001688393 0.002437427 0.002727475 -0.004522283 0.078632608 0.040010175 -0.008597632 -0.003966582 -0.002411050 -0.004022633 -0.004502759 -0.005340723 0.001639664 -0.002311062 0.001138111 -0.004364032 -0.002554690 -0.020062019 -0.000133967 -0.000657026 -0.001213495 0.027124282 0.064346240 -0.001479708 -0.004790087 -0.002947677 0.002543456 0.007670563 -0.067323086 -0.037744202 -0.009160991 0.050096453 0.030905493 0.000736033 0.000837164 0.001013679 0.001837193 0.003636808 0.002411043 -0.002157881 0.000005290 -0.001764494 -0.001560685 0.001836544 -0.000537740 -0.000740407 -0.000147100 0.012117855 -0.000042441 0.001469500 -0.000540561 0.001119364 -0.000147609 -0.000233334 0.004673372 -0.003500318 0.002311824 -0.005790835 -0.002919987 0.000710906 -0.000249768 0.006139482 0.002571332 -0.002464708 0.000432963 0.000348714 -0.007695586 0.008870373 0.005816443 0.006496845 -0.003156539 -0.004742201 0.078632608 0.020548215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.570045353195 -626.570103400662 -0.000058047468 -626.570102798408 0.000000602255 -626.570157371716 -0.000054573308 -626.570156748356 0.000000623359 -626.570157563258 -0.000000814902 -626.570157563863 -0.000000000605 -626.570157568026 -0.000000004163 -626.570157568444 -0.000000000417 -626.570157568550 -0.000000000106 -626.570157568563 -0.000000000013 -626.570157569 11 6.235177723510e+02 -2.999915585168e+03 9.808593990541e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767990 -18.752671 -14.067253 -14.042732 -14.041929 -10.056878 -10.041196 -9.976880 -9.975175 -9.923493 -9.903741 -9.899331 -9.886330 -0.993950 -0.971435 -0.884178 -0.864836 -0.841338 -0.767707 -0.716052 -0.657225 -0.625743 -0.572634 -0.548729 -0.539127 -0.531262 -0.514333 -0.481015 -0.452135 -0.425640 -0.420300 -0.401076 -0.385013 -0.378365 -0.373614 -0.366798 -0.351186 -0.343453 -0.333210 -0.323218 -0.319643 -0.314767 -0.298586 -0.291436 -0.288052 -0.263040 -0.251541 -0.243941 -0.219150 -0.073212 -0.045812 -0.036469 -0.001073 0.015451 0.053591 0.070120 0.085682 0.096455 0.101422 0.106945 0.116740 0.125239 0.126634 0.140011 0.155026 0.157009 0.167061 0.178371 0.180737 0.184189 0.194079 0.202466 0.213218 0.223046 0.236561 0.245247 0.245931 0.265921 0.271067 0.274962 0.289419 0.290572 0.303603 0.310266 0.319334 0.337866 0.346163 0.351086 0.361784 0.380204 0.395676 0.414552 0.425514 0.431450 0.436630 0.456370 0.465199 0.468756 0.480652 0.492469 0.499966 0.511043 0.531525 0.554473 0.560148 0.574540 0.619062 0.643121 0.650097 0.700233 0.729901 0.751683 0.778181 0.792213 0.799575 0.803360 0.833041 0.850752 0.874095 0.916908 0.921263 0.941691 0.950224 0.984685 0.990107 1.000120 1.024496 1.042103 1.078695 1.090169 1.095587 1.114076 1.147809 1.178322 1.187011 1.249559 1.270652 1.316666 1.357921 1.385977 1.426839 1.640219 1.690440 22.350571 22.395453 22.491723 22.536428 22.595797 22.623075 22.645043 22.662811 31.414212 31.449490 31.470399 41.521573 41.536098 29.116645 29.117336 22.044282 22.046327 22.047689 15.960785 15.957786 15.956512 15.948105 15.957691 15.957914 15.958855 15.957653 2.369319 2.612459 2.220321 2.216920 2.097883 1.493520 1.402649 1.495910 1.693549 1.471097 1.762775 1.463393 1.243817 1.461975 1.472581 1.203470 0.976102 1.369102 1.329246 2.169666 1.136727 1.794736 1.918120 1.617665 1.267571 1.782167 1.469014 1.369956 1.285344 1.242824 1.384068 1.058299 2.072483 2.075354 2.241246 2.489979 2.162299 1.879703 1.797122 2.370647 1.402048 1.476551 1.411796 1.231381 1.138997 1.332102 1.099827 1.716904 1.523515 1.455390 1.393700 1.267468 1.600757 1.154519 1.242591 1.345031 1.493317 1.358528 1.499370 1.434350 1.358758 1.365481 1.780242 1.511124 1.402698 1.214968 1.689934 1.451874 1.602701 1.530400 1.862119 1.776722 1.521269 1.856356 1.680061 1.662232 1.853163 2.111485 2.241751 1.533432 1.962128 2.244773 2.547465 2.431684 2.318331 2.159279 1.909279 2.279884 3.296953 1.979611 2.201048 1.925375 2.037311 2.137059 1.803606 1.979694 2.543354 2.413304 2.647934 2.551851 3.280739 3.121969 2.735546 2.785121 3.045165 3.128918 2.822624 3.110588 3.022387 3.131715 2.994744 3.023150 3.036896 2.557800 2.852480 2.570952 2.717321 2.728281 2.938557 2.645495 2.617723 2.877791 2.873762 3.174596 3.154954 3.649441 3.631909 2.821409 5.079013 5.145135 57.397411 57.409182 57.405579 57.414924 57.408961 57.393248 57.380433 57.372980 80.073807 80.075531 80.059769 105.847267 105.844151 6.235177723510D+02 PT1957.500S Sat Dec 2 21:53:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C H H H H H H H H H H H H H 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13255 0.85910 0.98132 0.85535 1.24419 1.05078 1.07351 0.41244 0.21786 0.35183 1.13255 0.85915 0.98030 0.84503 1.19639 1.03213 1.14678 0.38674 0.25487 0.37596 1.15918 0.83110 0.82900 0.72128 1.00383 1.01350 1.09956 0.20950 0.20409 0.37656 1.16044 0.82961 0.95192 0.76132 0.81881 1.00975 0.87943 0.22700 0.16647 0.21376 1.15910 0.83136 0.82254 0.72606 1.02708 1.05933 1.06206 0.29549 0.32323 0.34239 1.17431 0.81420 0.72525 0.65690 0.83435 0.91772 0.89852 0.09494 0.17970 0.11051 1.17429 0.81424 0.72348 0.62517 0.88868 0.91366 0.85784 0.11083 0.16552 0.08216 1.17430 0.81399 0.72715 0.63829 0.89737 0.82064 0.93065 0.06682 0.02678 0.15416 1.17430 0.81429 0.72412 0.61315 0.87088 0.90720 0.87370 0.11766 0.16752 0.08410 1.17456 0.81408 0.79007 0.25733 0.84058 0.86080 0.76797 0.07309 0.06081 0.12271 1.17426 0.81437 0.72454 0.68736 0.91828 0.91708 0.86615 0.22831 0.22497 0.13965 1.17466 0.81364 0.78717 0.36264 0.77936 0.91456 0.81102 0.22227 0.13255 0.20326 1.17452 0.81444 0.79544 0.12311 0.82023 0.84126 0.81776 0.15231 0.07121 0.10557 0.51255 0.26887 0.50798 0.23708 0.51306 0.27729 0.51289 0.27543 0.50117 0.20791 0.51366 0.29086 0.51328 0.28407 0.51052 0.27557 0.51111 0.26885 0.51070 0.27847 0.48952 0.17702 0.49124 0.18754 0.48575 0.16075 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 O O N N N C C C C C C C C H H H H H H H H H H H H H -0.178942 -0.209883 -0.447588 -0.018501 -0.648645 -0.406404 -0.355868 -0.250157 -0.346922 0.237999 -0.694961 -0.201134 0.284146 0.218574 0.254936 0.209649 0.211679 0.290917 0.195479 0.202650 0.213916 0.220043 0.210831 0.333462 0.321222 0.353504 0.00000 -3.75629687e-01 1.01294483e+00 8.78133410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9548 2.5746 2.2320 3.5387 -70.9084 -97.9935 -74.9903 14.3065 13.5607 -6.5663 10.3890 -16.6961 6.3071 14.3065 13.5607 -6.5663 17.3791 80.5136 117.4173 -24.1266 63.2530 82.9519 -1.6079 48.1600 63.3170 -11.6235 -2645.8028 -1070.2334 -739.7285 31.1056 309.3554 -12.0333 -1.3691 153.2670 -9.2003 -694.8765 -583.2394 -306.8499 -28.1386 74.4466 -8.7805 0 -626.5701576 9.33E-9 3.682E-5 7.7239756,-12.4131607,4.6891851,10.6365665,10.082026,-4.8818594 C01 [X(C8H13N3O2)] -0.3756297 1.0129448 0.8781334 @ -0.000013793 -0.000032406 -0.000005634 0.000001419 0.000014312 0.000019989 -0.000139679 0.000105589 0.000018927 0.000003304 0.000063092 0.000016773 -0.000040032 -0.000072522 0.000005394 0.000103852 0.000008187 -0.000014163 -0.000021017 -0.000024907 0.000011406 -0.000112058 0.000018347 -0.000020241 0.000013622 0.000013072 0.000000589 0.000058836 -0.000009200 -0.000000808 0.000009655 0.000008451 -0.000020493 0.000031137 -0.000101787 -0.000001475 0.000112497 -0.000030222 -0.000011921 -0.000023320 0.000000600 -0.000004184 -0.000017921 0.000003127 0.000000936 0.000007223 0.000005440 0.000003708 0.000006358 0.000019668 -0.000002504 0.000024234 -0.000031117 0.000017119 -0.000010270 0.000003875 -0.000005257 -0.000002608 -0.000004010 0.000000908 0.000006776 -0.000002352 0.000007498 -0.000011773 0.000002797 -0.000002114 -0.000002026 0.000020150 0.000004188 -0.000012192 -0.000006981 -0.000013605 0.000002714 0.000029454 -0.000019758 0.000025064 -0.000000658 0.000014722 170.10449999999997 AuxInfo=1/0/N:11,9,7,6,12,8,10,13,4,5,3,1,2/CRV:5.2,7.3,8.3,9.1,12.1,13.1/rA:26O1O1NN1NCCCCC3CC2C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s8;s9;s4s8;s2s3s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000224014 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:11,9,7,6,12,8,10,13,4,5,3,1,2/CRV:5.2,7.3,8.3,9.1,12.1,13.1/rA:26O1O1NN1NCCCCC3CC2C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s8;s9;s4s8;s2s3s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3534.inp" -scrdir="/scratch/" chk=000224014-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 000224014 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 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000162 0.000040 0.099440 0.033402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.415888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.9682451082 156 364 156 49 49 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 26 26 26 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 0 170.10449999999997 AuxInfo=1/0/N:11,9,7,6,12,8,10,13,4,5,3,1,2/CRV:5.2,7.3,8.3,9.1,12.1,13.1/rA:26O1O1NN1NCCCCC3CC2C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s8;s9;s4s8;s2s3s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932752 0.000000 2.360301 2.385229 0.000000 4.792453 5.784499 3.419838 0.000000 4.321905 2.331440 2.342302 4.900020 0.000000 2.934208 5.473469 3.669602 3.574025 5.905111 0.000000 3.569054 5.679331 3.919767 3.858669 5.811148 1.542830 0.000000 2.440760 4.524847 2.506648 2.666754 4.810692 1.563133 2.606946 0.000000 4.673882 6.946233 5.401231 5.227379 7.227492 2.560747 1.546132 3.975287 0.000000 1.250879 2.993302 1.398214 3.586817 3.680424 2.565614 3.165524 1.573042 4.546513 0.000000 5.709115 7.566090 6.146877 6.016073 7.609922 3.942579 2.571869 5.178419 1.543576 5.547165 0.000000 3.695642 5.106551 2.761024 1.195363 4.698254 2.520706 3.082431 1.471781 4.513110 2.552559 5.497833 0.000000 2.992677 1.251526 1.439561 4.704556 1.391891 4.963285 5.073244 3.895306 6.466503 2.534007 7.045981 4.174938 0.000000 3.922257 6.483702 4.565249 3.680634 6.810684 1.106492 2.186299 2.182899 2.801579 3.511256 4.243361 2.787967 5.926295 0.000000 2.554348 5.389601 4.000251 4.561970 6.245318 1.105601 2.183421 2.150359 2.808795 2.687763 4.243309 3.430634 5.130564 1.786902 0.000000 3.085521 4.871824 3.403656 4.214640 5.085705 2.181129 1.108984 2.840629 2.175700 2.802564 2.795494 3.421444 4.340183 3.100149 2.524799 0.000000 4.278382 6.039296 4.028799 3.219782 5.736543 2.186468 1.109185 2.856943 2.179902 3.584964 2.800276 2.759853 5.232087 2.546950 3.101514 1.782333 0.000000 2.737259 4.901379 3.134187 3.192850 5.417990 2.175778 3.533886 1.109431 4.735139 2.144942 6.069053 2.096101 4.422419 2.457077 2.450066 3.841835 3.844127 0.000000 5.352151 7.770591 6.047889 5.301009 7.986948 2.786989 2.180087 4.258511 1.109181 5.141946 2.181890 4.668241 7.234874 2.569866 3.138707 3.091274 2.532859 4.873396 0.000000 4.454747 6.898961 5.645208 5.950001 7.527393 2.779677 2.177445 4.242246 1.108610 4.626251 2.181210 5.080319 6.613765 3.115797 2.570605 2.524063 3.092248 4.866664 1.776264 0.000000 5.455512 7.015376 5.869744 6.284729 7.106915 4.266722 2.837223 5.336516 2.197391 5.386378 1.106127 5.730885 6.574663 4.807687 4.459662 2.607306 3.162767 6.288402 3.107842 2.545721 0.000000 6.571370 8.534052 7.198136 7.017851 8.680495 4.756525 3.534602 6.111012 2.201174 6.518650 1.105123 6.490468 8.082031 4.926621 4.929291 3.809455 3.816241 6.925901 2.528107 2.526573 1.786171 0.000000 6.215876 7.880245 6.261813 5.672175 7.595827 4.273622 2.840990 5.351649 2.198913 5.839663 1.106221 5.368777 7.204007 4.473393 4.813575 3.163868 2.616562 6.295901 2.547946 3.108244 1.786656 1.786732 0.000000 3.227298 3.252577 1.025634 2.593631 2.466056 3.812288 3.992596 2.564355 5.531268 2.066837 6.224487 2.236052 2.116190 4.553808 4.389525 3.654119 3.822672 3.241079 6.068111 5.956695 6.051179 7.307418 6.163128 0.000000 4.778219 3.255941 2.550351 4.354544 1.018639 5.858597 5.650217 4.782708 7.085927 3.927552 7.389645 4.376391 2.137967 6.681153 6.367342 5.024270 5.384527 5.476360 7.781614 7.530350 6.957917 8.482075 7.231689 2.267722 0.000000 5.027523 2.545773 3.272450 5.896182 1.017854 6.845065 6.721844 5.771635 8.091003 4.546328 8.401303 5.710573 2.060020 7.780229 7.112706 5.925432 6.683013 6.335737 8.898897 8.339600 7.812670 9.451792 8.411436 3.475449 1.752977 0.000000 C8H13N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:11,9,7,6,12,8,10,13,4,5,3,1,2/CRV:5.2,7.3,8.3,9.1,12.1,13.1/rA:26O1O1NN1NCCCCC3CC2C3HHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s8;s9;s4s8;s2s3s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0090725 0.4003053 0.3635313 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= 5460 NPrTT= 27807 LenC2= 5008 LenP2D= 16893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.95D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -626.175311035615 -625.729966124756 0.445344910860 -626.295387853187 -0.565421728432 -626.547226530227 -0.251838677039 -626.546956200448 0.000270329779 -626.569087054653 -0.022130854205 -626.570028548658 -0.000941494005 -626.570117279032 -0.000088730374 -626.570125615589 -0.000008336557 -626.570093177349 0.000032438239 -626.570091139026 0.000002038323 -626.570093526674 -0.000002387648 -626.570093539672 -0.000000012998 -626.570093561267 -0.000000021595 -626.570093567399 -0.000000006132 -626.570093567544 -0.000000000145 -626.570093567560 -0.000000000016 -626.570093567570 -0.000000000010 -626.570093568 18 6.235179893357e+02 -2.999915876232e+03 9.808595482202e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 1.37D+02 4.81D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 6.76D+01 1.09D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 2.85D-01 4.59D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 1.24D-04 1.09D-03. 45 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.59D-08 2.92D-05. 5 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.32D-12 9.58D-08. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 3.52D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.278 -6.009 104.810 10.487 14.385 106.487 161.063 -13.733 194.715 21.896 69.225 215.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.300S Sat Dec 2 22:00:31 2017 -18.76798 -18.75267 -14.06724 -14.04274 -14.04193 -10.05688 -10.04119 -9.97687 -9.97517 -9.92349 -9.90374 -9.89933 -9.88633 -0.99395 -0.97143 -0.88418 -0.86484 -0.84134 -0.76770 -0.71605 -0.65722 -0.62574 -0.57263 -0.54873 -0.53913 -0.53126 -0.51433 -0.48102 -0.45213 -0.42564 -0.42030 -0.40107 -0.38501 -0.37836 -0.37361 -0.36680 -0.35118 -0.34345 -0.33321 -0.32322 -0.31964 -0.31477 -0.29859 -0.29143 -0.28805 -0.26303 -0.25154 -0.24394 -0.21915 -0.07321 -0.04581 -0.03646 -0.00107 0.01545 0.05359 0.07012 0.08568 0.09645 0.10142 0.10695 0.11674 0.12524 0.12664 0.14001 0.15503 0.15701 0.16706 0.17837 0.18074 0.18420 0.19408 0.20247 0.21321 0.22304 0.23657 0.24524 0.24594 0.26593 0.27107 0.27497 0.28941 0.29059 0.30360 0.31027 0.31933 0.33785 0.34615 0.35108 0.36179 0.38021 0.39568 0.41455 0.42551 0.43146 0.43663 0.45637 0.46520 0.46876 0.48065 0.49248 0.49997 0.51105 0.53150 0.55450 0.56012 0.57454 0.61906 0.64312 0.65008 0.70023 0.72988 0.75172 0.77818 0.79222 0.79956 0.80336 0.83304 0.85075 0.87410 0.91691 0.92128 0.94168 0.95023 0.98469 0.99011 1.00012 1.02450 1.04211 1.07869 1.09018 1.09559 1.11409 1.14781 1.17832 1.18701 1.24956 1.27064 1.31666 1.35794 1.38599 1.42684 1.64019 1.69043 22.35057 22.39546 22.49173 22.53643 22.59580 22.62308 22.64505 22.66281 31.41421 31.44950 31.47040 41.52157 41.53610 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 O O N N N C C C C C C C C H H H H H H H H H H H H H -0.178950 -0.209889 -0.447536 -0.018491 -0.648672 -0.406388 -0.355791 -0.250081 -0.346889 0.237938 -0.694908 -0.201154 0.284141 0.218557 0.254910 0.209626 0.211637 0.290923 0.195454 0.202629 0.213892 0.220037 0.210809 0.333437 0.321233 0.353524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.178950 -0.209889 -0.114099 -0.018491 0.026085 0.067079 0.065472 0.040843 0.051195 0.237938 -0.050171 -0.201154 0.284141 0.00000 -3.89075396e-01 6.73019155e-01 1.15500137e+00 1.19278302e+02 -6.00854600e+00 1.04810490e+02 1.04866356e+01 1.43851421e+01 1.06486893e+02 -26.0597 -11.4870 -7.8348 0.0008 0.0009 0.0010 13.9277 23.8752 33.4329 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 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 -2.3222 23.8164 31.1839 49.6675 95.1568 105.4717 112.8492 127.2553 175.2092 206.3263 217.4754 267.7702 312.8614 370.9911 381.3169 386.0750 407.0802 487.8948 532.2900 553.2027 570.4379 620.9854 667.8970 722.4648 728.2969 754.3762 788.3773 845.0265 889.3699 904.0163 905.7750 965.3552 992.9900 1058.5157 1058.8737 1091.1991 1100.6359 1134.3280 1169.5558 1199.4604 1218.8062 1257.8800 1279.6261 1290.9917 1298.1718 1302.8350 1337.5569 1359.5913 1388.6066 1452.6777 1459.4916 1465.7562 1474.2059 1476.2505 1485.6437 1615.4221 1653.9164 1707.7356 2170.1179 2963.4015 2972.0667 2975.3938 2991.4256 3003.8610 3006.7365 3031.3689 3068.0586 3073.4893 3076.4131 3479.9790 3531.7327 3685.6370 3.7033 4.4462 2.0609 4.2730 5.3513 7.6388 2.8489 3.6752 4.8574 4.1896 1.1657 2.8509 7.9826 3.6004 2.3588 2.2731 2.3223 4.6091 7.0999 1.3149 3.8551 4.2442 1.1631 5.1457 1.2060 2.4472 1.7089 3.2131 3.9263 1.8096 1.9867 2.0740 2.7278 2.0413 2.6833 2.8296 2.2049 1.6394 2.3546 1.5671 1.3543 1.3478 1.2785 1.1408 3.3858 1.2064 1.3979 1.5523 1.2136 1.1152 1.8730 1.0738 1.0639 1.0479 1.0782 1.1724 5.3522 7.4544 12.5238 1.0585 1.0597 1.0360 1.0757 1.0805 1.0834 1.1031 1.1030 1.1018 1.0992 1.0769 1.0462 1.1041 0.0000 0.0015 0.0012 0.0062 0.0285 0.0501 0.0214 0.0351 0.0879 0.1051 0.0325 0.1204 0.4604 0.2920 0.2021 0.1996 0.2267 0.6464 1.1852 0.2371 0.7391 0.9643 0.3057 1.5825 0.3769 0.8205 0.6258 1.3518 1.8298 0.8713 0.9603 1.1387 1.5847 1.3476 1.7726 1.9851 1.5737 1.2428 1.8976 1.3284 1.1854 1.2565 1.2334 1.1203 3.3618 1.2064 1.4735 1.6906 1.3788 1.3865 2.3506 1.3593 1.3622 1.3455 1.4021 1.8025 8.6259 12.8086 34.7497 5.4765 5.5153 5.4038 5.6714 5.7444 5.7708 5.9721 6.1174 6.1322 6.1296 7.6839 7.6885 8.8368 0.4234 17.1121 0.4437 0.7166 7.4793 11.6418 0.3967 0.1576 0.3031 1.2951 0.1026 2.6187 2.5329 2.7661 17.7693 14.9807 25.0184 9.9149 24.7941 230.5296 16.2091 0.4121 83.5631 46.6896 20.0904 11.8981 5.9474 2.6916 15.4019 15.4838 6.6104 1.1079 3.3166 7.7483 0.5755 1.9017 3.4026 20.9719 147.5553 16.6496 6.6279 2.0819 5.6638 1.1979 187.0565 5.3782 1.2934 3.3363 11.0823 77.2106 588.5541 6.8737 6.2954 12.8316 18.5436 48.1867 24.0926 428.2666 19.4770 1.5906 48.9780 33.6979 12.5258 12.2506 15.0443 21.8833 0.5549 87.3492 49.1214 34.6480 50.8270 41.0240 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.10 0.11 0.15 0.14 -0.12 0.05 0.00 0.01 -0.03 -0.06 0.05 0.08 -0.01 -0.04 0.00 -0.04 0.00 -0.09 0.05 0.01 0.00 -0.05 0.04 -0.04 -0.04 -0.08 0.00 -0.05 0.06 -0.19 0.16 -0.02 -0.02 -0.06 0.05 0.10 0.05 -0.05 0.03 -0.05 -0.10 0.05 -0.10 0.04 -0.07 0.10 0.16 -0.21 0.12 -0.05 0.03 -0.05 0.05 -0.04 -0.11 -0.32 0.11 -0.18 0.04 -0.18 0.24 0.25 -0.14 0.07 -0.10 -0.37 0.32 -0.14 0.07 0.01 -0.01 0.01 -0.13 0.03 0.12 0.04 -0.08 0.05 0.04 -0.07 0.13 0.18 -0.11 -0.05 -0.03 0.02 -0.01 0.05 -0.09 -0.23 -0.24 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