Gaussian 09 GINC-KIMIK2019 CBGUSER 000069222 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 76.0562 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10772.inp" -scrdir="/scratch/" chk=000069222.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 4 17 18 5 7 8 6 9 10 11 12 13 14 15 16 1.4359 1.4624 1.4611 1.0179 1.0192 1.5193 1.0972 1.0982 1.5193 1.0982 1.0971 1.0947 1.0955 1.0956 1.0956 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 17 1 1 1 5 5 7 1 1 1 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 4 17 18 18 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 108.9065 108.1057 110.9097 110.2861 110.881 107.3462 111.1829 108.9928 112.1641 107.859 109.4517 107.0103 111.182 111.9417 109.2095 109.3203 107.9487 107.0748 112.6065 111.5293 109.5727 108.6696 106.8488 107.3758 111.3617 112.5672 109.6832 108.4773 107.451 107.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 18 17 18 5 7 8 5 7 8 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 -73.3152 45.4496 166.0951 -75.1401 61.149 179.9139 -61.7736 179.9982 -61.2368 57.0757 -60.6724 61.9185 -179.6848 179.9965 -57.4125 60.9841 -71.0153 51.4662 170.2162 169.5412 -67.9773 50.7727 53.4533 175.9347 -65.3152 -54.0006 68.0774 -172.8107 -178.0919 -56.0139 63.098 65.7643 -172.1577 -53.0458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1810 LenP2D= 6768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 6.23D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00510 0.00701 0.00900 0.00919 0.02844 0.03778 0.04252 0.04439 0.05347 0.05614 0.05643 0.05680 0.05721 0.05847 0.09238 0.09467 0.12787 0.12990 0.14961 0.15802 0.15998 0.16000 0.16007 0.16029 0.16131 0.16605 0.18105 0.19833 0.22036 0.23613 0.30466 0.30598 0.33330 0.33885 0.33980 0.34041 0.34088 0.34159 0.34181 0.34211 0.34320 0.34350 0.36874 0.38426 0.44170 0.44612 0.45184 RFO step: Lambda=-1.75682366D-07. 1 2 0.00094629 0.00000054 0.00000318 0.00000316 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.72906 2.82054 2.82028 1.93495 1.95998 2.90550 2.09096 2.12181 2.89986 2.11572 2.09223 2.08920 2.08731 2.08868 2.08701 2.08404 2.09011 1.96985 1.91650 1.96284 1.94284 1.99121 1.97077 1.95989 1.87429 1.93812 1.90765 1.91353 1.86746 1.95148 1.93700 1.86506 1.91635 1.92218 1.86942 1.94760 1.92329 1.92795 1.89006 1.87891 1.89447 1.92757 1.91166 1.93192 1.89083 1.89789 1.90330 -1.53876 0.71657 2.53934 -1.48851 1.12999 -3.05565 -1.01950 -2.97311 -0.87556 1.16058 -1.12522 1.02103 3.05352 2.94892 -1.18802 0.84448 -1.11513 0.98532 3.07854 3.08997 -1.09277 1.00045 1.04812 -3.13462 -1.04140 -1.07614 1.00496 3.10420 3.04911 -1.15297 0.94626 0.99467 3.07578 -1.10817 -0.00022 -0.00007 -0.00013 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00035 -0.00013 -0.00012 -0.00007 0.00001 -0.00008 -0.00003 0.00002 -0.00010 0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00016 0.00024 0.00009 0.00020 0.00027 0.00012 0.00002 0.00003 0.00012 -0.00010 -0.00010 0.00003 0.00005 0.00005 0.00001 -0.00007 -0.00003 -0.00002 -0.00016 0.00015 -0.00002 0.00003 -0.00002 0.00003 0.00007 -0.00009 -0.00005 0.00009 0.00004 -0.00005 0.00013 0.00066 -0.00031 0.00023 -0.00038 -0.00046 -0.00034 0.00015 0.00007 0.00018 0.00035 0.00033 0.00034 -0.00012 -0.00014 -0.00013 0.00064 0.00067 0.00078 0.00064 0.00067 0.00079 0.00072 0.00075 0.00087 -0.00071 -0.00062 -0.00077 -0.00075 -0.00066 -0.00082 -0.00067 -0.00058 -0.00074 -0.00048 -0.00013 -0.00031 -0.00001 -0.00002 0.00011 0.00005 0.00004 0.00007 0.00015 0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00031 0.00005 -0.00023 0.00042 0.00017 0.00012 0.00024 -0.00019 -0.00009 0.00010 -0.00004 -0.00003 0.00027 0.00002 -0.00009 0.00001 -0.00003 -0.00021 0.00020 0.00001 -0.00012 -0.00001 -0.00006 -0.00002 -0.00003 0.00018 -0.00011 -0.00018 -0.00005 0.00020 -0.00151 -0.00082 -0.00148 -0.00079 -0.00092 -0.00078 -0.00098 -0.00079 -0.00065 -0.00085 0.00052 0.00075 0.00045 0.00025 0.00047 0.00018 -0.00005 0.00007 -0.00003 -0.00003 0.00009 0.00000 -0.00003 0.00010 0.00000 -0.00029 -0.00042 -0.00013 -0.00051 -0.00064 -0.00036 -0.00024 -0.00038 -0.00009 -0.00084 -0.00026 -0.00042 -0.00008 -0.00001 0.00003 0.00002 0.00007 -0.00003 0.00018 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00047 0.00029 -0.00014 0.00061 0.00043 0.00023 0.00026 -0.00016 0.00003 0.00000 -0.00014 -0.00001 0.00032 0.00007 -0.00007 -0.00006 -0.00005 -0.00023 0.00004 0.00016 -0.00015 0.00002 -0.00008 0.00001 0.00003 0.00009 -0.00016 -0.00010 0.00000 0.00014 -0.00139 -0.00015 -0.00180 -0.00055 -0.00129 -0.00124 -0.00132 -0.00063 -0.00058 -0.00066 0.00087 0.00108 0.00079 0.00013 0.00033 0.00005 0.00058 0.00074 0.00076 0.00061 0.00077 0.00079 0.00070 0.00085 0.00087 -0.00100 -0.00104 -0.00091 -0.00127 -0.00131 -0.00117 -0.00091 -0.00096 -0.00082 2.72822 2.82028 2.81986 1.93487 1.95997 2.90553 2.09098 2.12188 2.89983 2.11590 2.09225 2.08922 2.08728 2.08868 2.08700 2.08400 2.09011 1.97032 1.91679 1.96270 1.94345 1.99164 1.97100 1.96015 1.87413 1.93814 1.90765 1.91340 1.86746 1.95180 1.93706 1.86499 1.91629 1.92212 1.86918 1.94763 1.92344 1.92781 1.89009 1.87883 1.89448 1.92760 1.91175 1.93176 1.89073 1.89789 1.90344 -1.54016 0.71643 2.53754 -1.48906 1.12870 -3.05688 -1.02083 -2.97374 -0.87614 1.15992 -1.12435 1.02210 3.05431 2.94904 -1.18769 0.84452 -1.11455 0.98606 3.07930 3.09058 -1.09200 1.00124 1.04881 -3.13377 -1.04053 -1.07714 1.00392 3.10329 3.04784 -1.15428 0.94509 0.99376 3.07482 -1.10900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000034 0.002784 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.231822e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 4 17 18 5 7 8 6 9 10 11 12 13 14 15 16 1.4442 1.4926 1.4924 1.0239 1.0372 1.5375 1.1065 1.1228 1.5345 1.1196 1.1072 1.1056 1.1046 1.1053 1.1044 1.1028 1.106 -DE/DX = -0.0002|-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 = 0.0001|-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 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 2 2 3 1 1 17 1 1 1 5 5 7 1 1 1 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 4 17 18 18 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 112.864 109.8074 112.4622 111.3165 114.0882 112.9169 112.2936 107.3887 111.046 109.3003 109.6374 106.9978 111.8115 110.9816 106.86 109.7986 110.1327 107.1096 111.5893 110.1964 110.4636 108.2927 107.6535 108.545 110.4419 109.5303 110.691 108.3363 108.741 109.051 -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|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 17 18 17 18 5 7 8 5 7 8 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 -88.1647 41.0567 145.4934 -85.2852 64.7439 -175.0756 -58.4133 -170.3465 -50.166 66.4963 -64.4705 58.5007 174.954 168.9605 -68.0683 48.385 -63.8921 56.4546 176.3873 177.0422 -62.611 57.3216 60.0526 -179.6006 -59.668 -61.6583 57.5801 177.8575 174.7011 -66.0604 54.2169 56.9906 176.229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.0562 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.435857 0.000000 1.462381 2.358177 0.000000 1.461089 2.345294 2.408002 0.000000 2.460174 2.851073 1.519288 3.761908 0.000000 2.459120 2.829993 3.762250 1.519306 4.919005 0.000000 2.094432 3.310559 1.097156 2.656364 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15956 0.83065 0.85471 0.74953 0.92686 0.82500 1.21533 0.04385 0.03367 0.38606 1.15945 0.83092 0.85405 0.78246 1.20187 0.89074 0.94154 0.50252 0.20232 0.16999 1.17431 0.81417 0.73839 0.57661 0.82801 0.90931 0.91579 0.02976 0.17402 0.19719 1.17430 0.81417 0.73938 0.58330 0.82765 0.90602 0.91736 0.03108 0.15795 0.17775 1.17421 0.81432 0.72575 0.66893 0.89139 0.91100 0.92550 0.17300 0.20744 0.21995 1.17421 0.81432 0.72745 0.66472 0.87715 0.92360 0.92409 0.14711 0.19988 0.22856 0.51927 0.26253 0.51976 0.30080 0.52078 0.30371 0.51953 0.26859 0.51621 0.28241 0.51145 0.24960 0.51358 0.26817 0.51249 0.26417 0.51128 0.24172 0.51545 0.28966 0.50888 0.19330 0.51318 0.25336 -1.5654 0.6018 -1.3292 2.1399 -38.8546 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1.105556 5.282944 3.102871 2.545546 4.566162 4.654018 0.000000 2.752299 3.372632 2.180975 4.092635 1.104555 5.023740 2.527540 3.107725 4.763279 4.162894 1.791330 0.000000 3.469123 4.033418 2.184926 4.650988 1.105283 5.925055 2.497538 2.525970 4.974809 4.639692 1.784669 1.793954 0.000000 2.784579 3.388771 4.100919 2.181354 5.063919 1.104397 4.147626 4.772715 3.104693 2.505111 5.432479 4.848058 6.013505 0.000000 2.737964 2.601000 4.177459 2.168535 5.187529 1.102826 4.598175 4.521882 2.551657 3.087899 5.242037 5.262990 6.189569 1.789482 0.000000 3.464887 3.931036 4.654697 2.185751 5.940791 1.106038 4.680364 4.957572 2.493312 2.551602 6.274771 6.014987 6.800317 1.796644 1.798842 0.000000 2.051611 1.023933 2.908532 3.237448 2.975846 3.594730 3.852062 3.364844 3.661297 4.084294 2.526909 3.115076 4.038212 3.780444 3.163772 4.647934 0.000000 2.093797 1.037176 2.610335 2.877779 3.189447 3.634929 3.627882 2.455405 2.747741 3.796570 2.770723 3.822712 4.039104 4.253755 3.248555 4.473420 1.717919 0.000000 7.0124522 1.9505440 1.6985956 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1808 LenP2D= 6719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 6.55D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -268.522117061785 -268.580508520555 -0.058391458770 -268.701206201422 -0.120697680867 -268.701536873883 -0.000330672462 -268.703234583356 -0.001697709473 -268.703240457641 -0.000005874285 -268.703240925331 -0.000000467690 -268.703188579368 0.000052345963 -268.703188643731 -0.000000064363 -268.703188643194 0.000000000538 -268.703188645670 -0.000000002476 -268.703188645712 -0.000000000042 -268.703188645730 -0.000000000017 -268.703188645730 0.000000000000 -268.703188646 14 2.677405897009e+02 -1.155734862532e+03 3.539203518267e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7327653. IVT= 40762 IEndB= 40762 NGot= 939524096 MDV= 933109100 LenX= 933109100 LenY= 933101603 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.15864676e-01 2.36777247e-01 -5.22939720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002868578 -0.001128009 0.001471747 0.006939017 -0.014337224 0.007433459 -0.012006156 0.010348376 0.013659732 0.014745331 0.000526556 0.011346121 -0.010128024 0.002216947 -0.000436400 0.011122651 -0.000361012 -0.001112807 0.002449285 0.006669712 0.001900360 0.001125745 0.000024394 -0.015370716 -0.001098580 0.000634452 -0.014487020 -0.004884389 0.005962626 0.002233771 -0.001357518 -0.006184487 -0.002428975 0.002227710 -0.000687370 0.005757015 -0.006120137 0.002895626 -0.001469960 -0.002298336 -0.001007643 0.005155684 -0.003252969 -0.004677253 -0.000469924 0.006711370 0.005050129 -0.001759385 -0.000806929 -0.005079834 0.010609847 -0.000499493 -0.000865987 -0.022032548 0.022032548 0.007203893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -268.711219801033 -268.711231628454 -0.000011827421 -268.711231557905 0.000000070549 -268.711231763910 -0.000000206006 -268.711231771432 -0.000000007521 -268.711231772365 -0.000000000933 -268.711231772388 -0.000000000023 -268.711231772393 -0.000000000005 -268.711231772 8 2.672914383107e+02 -1.144877608980e+03 3.488650043052e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7326772. IVT= 40762 IEndB= 40762 NGot= 939524096 MDV= 933109100 LenX= 933109100 LenY= 933101603 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= 3570 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 O 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 -14.006563 -13.990872 -9.916340 -9.908117 -9.882870 -9.864229 -0.875517 -0.720582 -0.682667 -0.624256 -0.541614 -0.521610 -0.446419 -0.424667 -0.413390 -0.384004 -0.368232 -0.351555 -0.322140 -0.308987 -0.300853 -0.297289 -0.283570 -0.183861 -0.166622 0.064137 0.089858 0.107502 0.113235 0.128144 0.133131 0.137257 0.143232 0.174983 0.177453 0.185735 0.190873 0.196376 0.201364 0.205921 0.220381 0.232332 0.261253 0.279063 0.297698 0.310727 0.316179 0.323588 0.363341 0.371399 0.394224 0.426987 0.469288 0.476947 0.509620 0.593018 0.635320 0.653044 0.762363 0.779943 0.819334 0.870294 0.905961 0.945775 0.963116 0.983783 1.006253 1.034098 1.084350 1.085329 1.102859 1.122234 1.147085 1.191804 1.216616 1.301339 1.401761 1.495699 22.513167 22.575725 22.635052 22.659967 31.439921 31.507658 22.050929 22.050346 15.958858 15.959002 15.957076 15.956980 1.861025 1.772628 1.393811 1.509739 1.448730 1.442377 1.186043 1.318070 1.171759 1.011151 1.140841 1.117194 1.150381 1.091724 1.171984 1.367620 1.092862 1.741253 1.723335 1.290135 1.401950 1.369070 1.345326 1.139033 1.049979 1.463167 1.155771 0.978702 0.948835 1.199970 1.191277 1.104919 1.359960 1.098218 1.264858 1.410895 1.281096 1.529033 1.328389 1.496010 1.186361 1.583670 2.168866 2.112095 1.391994 3.014868 2.333373 2.345345 1.743626 2.061701 1.996591 2.092869 2.314864 2.308382 2.332358 3.059752 3.173789 2.978258 2.913312 2.992708 3.181972 2.512567 2.674623 2.581293 2.592444 2.544099 2.595681 2.600289 2.882134 2.625883 3.361810 3.797383 57.404774 57.412506 57.380754 57.380822 80.079858 80.064760 2.672914383107D+02 PT304.500S Sat Jun 3 13:45:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.025202 -0.535845 -0.357559 -0.328974 -0.711465 -0.681112 0.218208 0.179442 0.175512 0.211886 0.201385 0.238954 0.218259 0.223342 0.247000 0.194886 0.297828 0.233455 0.00000 -9.86423 -0.87552 -0.72058 -0.68267 -0.62426 -0.54161 -0.52161 -0.44642 -0.42467 -0.41339 -0.38400 -0.36823 -0.35156 -0.32214 -0.30899 -0.30085 -0.29729 -0.28357 -0.18386 -0.16662 0.06414 0.08986 0.10750 0.11323 0.12814 0.13313 0.13726 0.14323 0.17498 0.17745 0.18573 0.19087 0.19638 0.20136 0.20592 0.22038 0.23233 0.26125 0.27906 0.29770 0.31073 0.31618 0.32359 0.36334 0.37140 0.39422 0.42699 0.46929 0.47695 0.50962 0.59302 0.63532 0.65304 0.76236 0.77994 0.81933 0.87029 0.90596 0.94578 0.96312 0.98378 1.00625 1.03410 1.08435 1.08533 1.10286 1.12223 1.14709 1.19180 1.21662 1.30134 1.40176 1.49570 22.51317 22.57572 22.63505 22.65997 31.43992 31.50766 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 O|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 -14.00656 -13.99087 -9.91634 -9.90812 -9.88287 -9.86423 -0.87552 -0.72058 -0.68267 -0.62426 -0.54161 -0.52161 -0.44642 -0.42467 -0.41339 -0.38400 -0.36823 -0.35156 -0.32214 -0.30899 -0.30085 -0.29729 -0.28357 -0.18386 -0.16662 0.06414 0.08986 0.10750 0.11323 0.12814 0.13313 0.13726 0.14323 0.17498 0.17745 0.18573 0.19087 0.19638 0.20136 0.20592 0.22038 0.23233 0.26125 0.27906 0.29770 0.31073 0.31618 0.32359 0.36334 0.37140 0.39422 0.42699 0.46929 0.47695 0.50962 0.59302 0.63532 0.65304 0.76236 0.77994 0.81933 0.87029 0.90596 0.94578 0.96312 0.98378 1.00625 1.03410 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-0.03541 -0.02099 0.00630 -0.00688 -0.00484 -0.04224 0.10135 -0.06933 0.01025 0.05498 0.02691 0.11023 0.00168 -0.00788 0.00498 0.03231 -0.04755 0.01930 0.00023 0.02323 -0.01524 0.00022 0.01704 0.04048 0.00322 0.02603 0.01129 -0.06898 0.07476 0.03153 0.04863 0.07279 0.03637 -0.00422 -0.07804 0.22682 0.08118 -0.07590 0.16350 -0.16931 -0.06905 -0.16414 -0.30237 0.25218 0.56561 0.62149 -0.42182 0.41395 -0.49038 -0.08633 0.22073 -0.06983 -0.04005 -0.13803 -0.04839 0.03017 0.08958 0.09260 -0.68610 -0.00904 0.01100 0.00115 -0.01115 -0.00308 -0.00460 0.01353 -0.00020 0.00154 0.00016 -0.00056 -0.00021 0.00000 -0.00157 0.01139 0.00128 0.02035 0.01883 0.05661 -0.10910 -0.09801 0.07179 0.00130 0.02285 0.03850 -0.03206 -0.02570 0.01287 -0.00385 -0.01037 -0.01855 0.23262 -0.92235 -0.18546 0.15641 0.22368 0.99874 -0.61956 -0.42334 0.29773 0.02753 -0.54574 0.55510 0.01556 0.40448 -0.27881 -0.16309 -0.15268 0.47729 -0.14142 0.01001 -0.03192 -0.32122 0.71280 0.00837 -0.00140 0.25997 -0.16587 -0.06347 -0.04669 0.64708 0.18549 -0.62024 0.63789 -0.99752 0.35565 0.63338 0.65083 -0.18541 -0.90076 -1.07969 0.67178 -0.60382 1.08397 -0.04651 -0.03238 0.12308 -0.23728 -0.11072 0.18617 -0.26066 0.14757 -0.32723 0.15334 0.18188 0.01363 0.01469 0.00794 -0.01803 -0.07632 0.02226 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15955 0.83076 0.84679 0.75470 0.91023 0.82415 1.21733 0.06033 0.04666 0.41049 1.15939 0.83111 0.84302 0.76909 1.23917 0.86837 0.92996 0.56852 0.18106 0.18028 1.17439 0.81423 0.73643 0.59669 0.81706 0.88915 0.90890 0.03900 0.15855 0.19523 1.17439 0.81421 0.73845 0.59462 0.81489 0.88435 0.91245 0.03354 0.13691 0.17715 1.17425 0.81434 0.72564 0.67620 0.88145 0.90780 0.91669 0.16282 0.20785 0.21604 1.17425 0.81434 0.72678 0.67637 0.87289 0.92320 0.91181 0.14965 0.21619 0.21218 0.51554 0.27432 0.51083 0.31688 0.51244 0.31337 0.51651 0.28638 0.51076 0.28484 0.50854 0.26177 0.50945 0.27940 0.51002 0.27544 0.50642 0.24510 0.51018 0.29558 0.50161 0.19806 0.49955 0.25473 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.060979 -0.569969 -0.329616 -0.280962 -0.683081 -0.677654 0.210136 0.172295 0.174189 0.197110 0.204400 0.229684 0.211148 0.214534 0.248479 0.194240 0.300331 0.245715 0.00000 -5.61414565e-01 1.29078140e-01 -3.78773617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4270 0.3281 -0.9627 1.7524 -39.6765 -37.4355 -39.2745 2.4626 0.4800 0.2958 -0.8810 1.3600 -0.4790 2.4626 0.4800 0.2958 0.6966 -3.4792 3.5314 -5.0051 2.9392 1.8398 -0.2332 -2.1351 3.3219 -1.3532 -771.9710 -182.0029 -94.4723 -2.1824 -2.9596 9.7712 -5.0783 -0.3648 -1.7773 -160.3026 -147.5610 -48.9251 -2.4614 1.4440 1.9134 0 -268.7112318 9.247E-9 5.427E-5 -0.6549987,1.011147,-0.3561482,1.8308534,0.3568405,0.2199391 C01 [X(C4H12N2)] -0.5614146 0.1290781 -0.3787736 @ 0.000047317 -0.000113027 -0.000163436 -0.000030045 0.000207728 0.000133876 0.000041615 -0.000011946 0.000031116 -0.000094822 -0.000106705 0.000130098 0.000003499 -0.000014643 -0.000005433 0.000029858 -0.000004606 -0.000056680 0.000016455 -0.000005874 0.000005994 -0.000001816 -0.000000110 -0.000027841 0.000007372 0.000027453 -0.000060040 -0.000010443 0.000017494 -0.000008934 0.000000105 -0.000010863 -0.000003786 -0.000003149 -0.000001959 -0.000003967 0.000008638 -0.000002084 -0.000013503 -0.000010429 -0.000000320 0.000009642 -0.000009922 0.000010020 0.000036856 -0.000024154 0.000029103 0.000003062 0.000029184 -0.000004112 -0.000004700 0.000000737 -0.000015550 -0.000002324 76.0562 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000069222 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30849.inp" -scrdir="/scratch/" chk=000069222-Freq.chk nprocshared=4 mem=3GB #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 000069222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 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 (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| 0.000244 0.000069 0.016205 0.005593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 260.0099416515 84 192 84 25 25 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.444155 0.000000 1.492564 2.447109 0.000000 1.492428 2.402833 2.481383 0.000000 2.516515 3.022024 1.537526 3.846566 0.000000 2.506793 2.952932 3.836887 1.534539 4.997127 0.000000 2.106935 3.372046 1.106487 2.622987 2.170920 4.001342 0.000000 2.166132 2.728452 1.122814 2.815796 2.187473 4.270996 1.792040 0.000000 2.162736 2.670549 2.826214 1.119590 4.278353 2.184525 3.072872 2.700633 0.000000 2.100389 3.337715 2.601263 1.107163 3.999807 2.179492 2.256247 3.026924 1.791273 0.000000 2.831462 2.770605 2.199350 4.253964 1.105556 5.282944 3.102870 2.545545 4.566162 4.654017 0.000000 2.752299 3.372632 2.180975 4.092634 1.104555 5.023740 2.527540 3.107725 4.763280 4.162894 1.791330 0.000000 3.469123 4.033419 2.184927 4.650988 1.105284 5.925056 2.497538 2.525970 4.974810 4.639692 1.784669 1.793954 0.000000 2.784579 3.388771 4.100919 2.181355 5.063919 1.104398 4.147627 4.772716 3.104693 2.505111 5.432479 4.848058 6.013506 0.000000 2.737963 2.601000 4.177458 2.168535 5.187528 1.102826 4.598175 4.521882 2.551657 3.087899 5.242036 5.262989 6.189569 1.789482 0.000000 3.464886 3.931035 4.654696 2.185751 5.940791 1.106037 4.680364 4.957572 2.493311 2.551602 6.274771 6.014986 6.800317 1.796644 1.798842 0.000000 2.051610 1.023933 2.908531 3.237448 2.975845 3.594730 3.852062 3.364843 3.661297 4.084294 2.526908 3.115075 4.038212 3.780444 3.163771 4.647933 0.000000 2.093797 1.037177 2.610335 2.877779 3.189446 3.634929 3.627883 2.455405 2.747741 3.796571 2.770722 3.822712 4.039105 4.253755 3.248555 4.473420 1.717919 0.000000 C4H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:18NNCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 7.0124534 1.9505441 1.6985958 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= 1830 NPrTT= 8940 LenC2= 1808 LenP2D= 6719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 6.55D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -268.539289722905 -268.594364506830 -0.055074783925 -268.709665080810 -0.115300573980 -268.709623090619 0.000041990191 -268.711247745345 -0.001624654726 -268.711264117508 -0.000016372163 -268.711265291834 -0.000001174327 -268.711236251602 0.000029040232 -268.711236304795 -0.000000053193 -268.711236318135 -0.000000013340 -268.711236330653 -0.000000012518 -268.711236331012 -0.000000000359 -268.711236331022 -0.000000000010 -268.711236331027 -0.000000000004 -268.711236331 14 2.672914139741e+02 -1.144877599427e+03 3.488650074701e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7326916. IVT= 40906 IEndB= 40906 NGot= 402653184 MDV= 396238044 LenX= 396238044 LenY= 396230547 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= 3570 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7324319. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.59D-15 1.75D-09 XBig12= 5.16D+01 2.02D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.59D-15 1.75D-09 XBig12= 3.34D+00 3.29D-01. 54 vectors produced by pass 2 Test12= 2.59D-15 1.75D-09 XBig12= 3.17D-03 1.11D-02. 54 vectors produced by pass 3 Test12= 2.59D-15 1.75D-09 XBig12= 3.99D-07 1.40D-04. 16 vectors produced by pass 4 Test12= 2.59D-15 1.75D-09 XBig12= 8.84D-12 3.29D-07. 2 vectors produced by pass 5 Test12= 2.59D-15 1.75D-09 XBig12= 2.92D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 234 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.212 -0.878 58.990 -0.450 0.206 52.618 89.214 -1.089 94.704 -0.943 1.690 85.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT247.800S Sat Jun 3 13:46:38 2017 -14.00657 -13.99087 -9.91634 -9.90812 -9.88287 -9.86423 -0.87552 -0.72058 -0.68267 -0.62426 -0.54161 -0.52161 -0.44642 -0.42467 -0.41339 -0.38400 -0.36823 -0.35155 -0.32214 -0.30899 -0.30085 -0.29729 -0.28357 -0.18386 -0.16662 0.06414 0.08986 0.10750 0.11323 0.12815 0.13313 0.13726 0.14323 0.17498 0.17745 0.18574 0.19087 0.19638 0.20136 0.20592 0.22038 0.23235 0.26125 0.27906 0.29769 0.31073 0.31623 0.32358 0.36335 0.37140 0.39426 0.42699 0.46929 0.47694 0.50961 0.59303 0.63531 0.65307 0.76234 0.77993 0.81934 0.87030 0.90596 0.94577 0.96312 0.98378 1.00625 1.03411 1.08435 1.08533 1.10286 1.12224 1.14709 1.19180 1.21661 1.30134 1.40177 1.49571 22.51317 22.57573 22.63505 22.65997 31.43992 31.50766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.061084 -0.569970 -0.329572 -0.280796 -0.683079 -0.677716 0.210115 0.172294 0.174171 0.197076 0.204401 0.229683 0.211146 0.214540 0.248489 0.194247 0.300329 0.245726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.061084 -0.023915 0.052837 0.090452 -0.037850 -0.020439 0.00000 -5.62200932e-01 -8.54841973e-02 3.89772367e-01 6.92124835e+01 -8.77573395e-01 5.89895019e+01 -4.50281926e-01 2.05812731e-01 5.26184457e+01 -5.6777 -0.0005 -0.0005 -0.0004 12.4084 21.4426 88.8033 119.7357 205.7274 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 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 88.7210 119.7060 205.7244 211.1674 248.1539 331.8043 335.0987 389.7111 413.3262 501.2226 645.5715 744.2784 793.9498 811.5961 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