Gaussian 09 GINC-KIMIK2156 CBGUSER 000122594 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:7,11,9,4,3,10,8,6,5,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2CCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s2;s6;s1s8;s8;s3;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4290.inp" -scrdir="/scratch/" chk=000122594.chk nprocshared=12 mem=21GB #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 000122594 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 3 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 11 11 11 5 10 6 8 4 5 12 13 7 14 15 6 9 16 17 18 10 11 19 20 21 22 23 24 25 1.3405 1.3477 1.3478 1.3478 1.5292 1.5073 1.0983 1.0955 1.5204 1.0957 1.0971 1.369 1.4908 1.0947 1.0948 1.0946 1.3776 1.489 1.0933 1.0944 1.0957 1.0837 1.0946 1.0946 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 6 4 4 4 5 5 12 3 3 3 7 7 14 1 1 3 2 2 5 4 4 4 16 16 17 2 2 10 6 6 6 19 19 20 1 1 8 8 8 8 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 8 5 12 13 12 13 13 7 14 15 14 15 15 3 6 6 5 9 9 16 17 18 17 18 18 10 11 11 19 20 21 20 21 21 8 22 22 23 24 25 24 25 25 115.4382 116.0648 111.7019 109.0135 110.9735 108.1537 111.5228 105.1992 111.4114 110.759 109.9382 109.0375 108.9986 106.5597 115.9919 123.1919 120.8162 121.3737 116.6032 122.023 111.026 110.9677 110.2639 108.3355 108.067 108.0746 121.9701 117.5595 120.4704 111.4564 110.825 110.4776 109.7006 107.0625 107.1581 121.9614 115.6278 122.4108 110.366 110.3779 111.0317 109.057 107.9642 107.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 5 5 8 8 6 6 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 1 1 3 3 2 2 2 5 5 5 2 2 11 11 2 2 2 10 10 10 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 5 5 10 10 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 3 6 8 22 5 9 10 11 7 14 15 7 14 15 7 14 15 1 6 1 6 1 6 16 17 18 16 17 18 16 17 18 2 9 2 9 19 20 21 19 20 21 1 22 1 22 23 24 25 23 24 25 -179.9932 -0.016 0.0168 179.9761 -0.0051 179.9625 0.0061 -179.8994 178.7613 -59.683 57.8161 59.3004 -179.1438 -61.6447 -56.1085 65.4473 -177.0536 -90.0249 89.9974 29.9426 -150.0352 145.1502 -34.8276 -59.9323 60.6131 -179.6737 177.5167 -61.9378 57.7754 61.5609 -177.8937 -58.1805 0.0107 -179.9551 179.9869 0.0211 121.9356 -115.5834 3.0343 -58.0971 64.3839 -176.9984 -0.0127 -179.9692 179.89 -0.0664 119.4667 -119.9078 -0.2165 -60.4403 60.1852 179.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4245 LenP2D= 14821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.51D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00392 0.00496 0.00796 0.00912 0.01655 0.01717 0.01893 0.02304 0.02398 0.02430 0.02581 0.03636 0.04234 0.04860 0.05478 0.05570 0.05617 0.07068 0.07290 0.07434 0.07457 0.07932 0.08905 0.12182 0.12762 0.15529 0.15997 0.16000 0.16000 0.16006 0.16016 0.16022 0.16056 0.16193 0.16505 0.21463 0.21997 0.23059 0.23660 0.24989 0.25099 0.26231 0.26996 0.28726 0.30612 0.31983 0.33417 0.33969 0.34006 0.34119 0.34172 0.34218 0.34265 0.34274 0.34284 0.34290 0.34313 0.34374 0.34444 0.34966 0.35588 0.35756 0.46377 0.50065 0.51720 0.53438 0.56592 0.59710 RFO step: Lambda=-1.33944223D-07. 1 2 3 0.00176752 0.00000184 0.00000000 0.00000109 0.00000008 0.00000008 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 2.59244 2.57304 2.59190 2.58962 2.94214 2.86093 2.08914 2.08966 2.91542 2.09487 2.09098 2.70370 2.86020 2.09033 2.09098 2.08865 2.68227 2.85767 2.08882 2.09132 2.08056 2.07095 2.08991 2.08968 2.08082 2.05476 2.06695 1.95465 1.89277 1.90696 1.88880 1.93608 1.88261 1.95767 1.91243 1.88955 1.91708 1.92265 1.86182 2.02953 2.10248 2.15071 2.11240 2.03211 2.13865 1.93566 1.94071 1.94168 1.87951 1.88163 1.88203 2.09261 2.05565 2.13492 1.95200 1.94475 1.90194 1.86981 1.90168 1.89229 2.13717 2.03358 2.11244 1.94410 1.94471 1.90974 1.87126 1.89557 1.89709 3.10776 -0.00231 0.00122 3.14020 0.00052 3.13616 -0.00161 3.14107 3.11369 -1.03558 0.98862 1.03056 -3.11870 -1.09451 -1.01727 1.11665 3.14084 -1.47909 1.63001 0.60637 -2.56771 2.66837 -0.50571 -1.03961 1.05127 -3.13381 3.11230 -1.08000 1.01810 1.06643 -3.12587 -1.02777 0.00150 -3.13377 -3.10630 0.04162 2.20128 -1.98959 0.09773 -0.94637 1.14595 -3.04992 0.00077 -3.13809 3.14123 0.00237 2.08161 -2.11280 -0.01445 -1.05887 1.02990 3.12825 0.00006 -0.00001 0.00006 -0.00007 -0.00010 0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00017 0.00022 -0.00019 -0.00050 0.00025 0.00007 0.00006 0.00017 0.00005 0.00005 0.00006 -0.00007 0.00001 0.00002 0.00002 0.00011 0.00008 -0.00003 0.00000 0.00006 -0.00004 -0.00001 0.00000 0.00006 -0.00023 -0.00019 0.00022 0.00026 0.00033 -0.00023 -0.00046 -0.00012 0.00021 0.00018 0.00014 -0.00021 -0.00021 -0.00011 -0.00016 0.00018 -0.00002 0.00001 -0.00020 0.00018 0.00000 -0.00001 -0.00014 0.00003 0.00008 0.00005 0.00021 0.00010 -0.00032 0.00002 -0.00005 -0.00001 0.00003 0.00009 -0.00008 0.00002 -0.00023 0.00021 -0.00011 -0.00004 0.00009 0.00013 -0.00006 -0.00001 0.00024 0.00031 0.00021 0.00013 0.00025 0.00030 0.00026 0.00016 -0.00059 -0.00058 -0.00054 -0.00061 -0.00060 -0.00056 -0.00079 -0.00079 -0.00075 0.00146 0.00139 0.00176 0.00169 0.00121 0.00114 -0.00063 -0.00060 -0.00064 -0.00086 -0.00083 -0.00086 -0.00047 -0.00044 -0.00047 -0.00056 -0.00061 -0.00048 -0.00053 0.00167 0.00169 0.00156 0.00172 0.00174 0.00160 -0.00051 -0.00043 -0.00041 -0.00033 -0.00069 -0.00062 -0.00061 -0.00079 -0.00072 -0.00071 0.00011 -0.00009 0.00005 -0.00002 -0.00009 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00009 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00007 -0.00006 0.00004 0.00003 0.00000 -0.00002 0.00011 0.00010 0.00009 0.00002 -0.00001 -0.00009 -0.00003 0.00002 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00010 -0.00006 -0.00003 -0.00005 0.00004 0.00000 -0.00001 0.00002 -0.00008 -0.00001 0.00004 0.00004 -0.00004 0.00001 0.00003 0.00008 -0.00005 -0.00010 -0.00013 0.00019 0.00002 -0.00006 0.00016 -0.00011 0.00001 -0.00003 -0.00007 -0.00006 0.00004 0.00012 0.00055 0.00034 0.00004 -0.00010 0.00014 0.00032 0.00023 0.00066 -0.00031 -0.00029 -0.00029 -0.00027 -0.00025 -0.00025 -0.00030 -0.00028 -0.00028 0.00034 0.00056 0.00036 0.00058 0.00031 0.00053 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00045 -0.00063 -0.00068 -0.00086 0.00155 0.00140 0.00133 0.00172 0.00158 0.00150 -0.00033 -0.00019 -0.00079 -0.00064 -0.00131 -0.00140 -0.00132 -0.00087 -0.00096 -0.00088 0.00013 0.00007 0.00027 -0.00021 -0.00059 0.00021 0.00007 0.00009 0.00016 0.00007 0.00007 -0.00003 -0.00007 0.00002 0.00003 0.00000 0.00014 0.00007 -0.00001 0.00008 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00011 -0.00010 0.00031 0.00028 0.00032 -0.00031 -0.00050 -0.00011 0.00015 0.00020 0.00014 -0.00018 -0.00020 -0.00012 -0.00006 0.00012 -0.00005 -0.00003 -0.00015 0.00019 -0.00001 0.00001 -0.00022 0.00003 0.00012 0.00009 0.00017 0.00011 -0.00028 0.00010 -0.00010 -0.00012 -0.00010 0.00028 -0.00006 -0.00004 -0.00007 0.00011 -0.00010 -0.00007 0.00002 0.00007 -0.00002 0.00010 0.00079 0.00066 0.00025 0.00003 0.00040 0.00061 0.00049 0.00083 -0.00090 -0.00087 -0.00083 -0.00088 -0.00085 -0.00081 -0.00109 -0.00106 -0.00102 0.00180 0.00194 0.00213 0.00227 0.00152 0.00167 -0.00072 -0.00069 -0.00072 -0.00096 -0.00093 -0.00096 -0.00058 -0.00055 -0.00058 -0.00101 -0.00123 -0.00116 -0.00138 0.00322 0.00309 0.00289 0.00344 0.00331 0.00310 -0.00085 -0.00062 -0.00120 -0.00097 -0.00200 -0.00203 -0.00193 -0.00166 -0.00168 -0.00159 2.59257 2.57311 2.59217 2.58941 2.94155 2.86114 2.08921 2.08975 2.91558 2.09494 2.09104 2.70367 2.86013 2.09036 2.09100 2.08865 2.68241 2.85774 2.08881 2.09140 2.08056 2.07095 2.08994 2.08967 2.08086 2.05465 2.06685 1.95495 1.89305 1.90729 1.88849 1.93558 1.88251 1.95782 1.91263 1.88969 1.91690 1.92244 1.86169 2.02946 2.10260 2.15067 2.11237 2.03196 2.13884 1.93564 1.94072 1.94147 1.87954 1.88175 1.88211 2.09278 2.05577 2.13464 1.95211 1.94465 1.90183 1.86971 1.90196 1.89223 2.13713 2.03351 2.11254 1.94400 1.94463 1.90976 1.87133 1.89555 1.89719 3.10855 -0.00165 0.00147 3.14022 0.00092 3.13677 -0.00112 -3.14129 3.11279 -1.03645 0.98779 1.02969 -3.11955 -1.09532 -1.01836 1.11559 3.13982 -1.47729 1.63196 0.60849 -2.56544 2.66989 -0.50404 -1.04033 1.05059 -3.13453 3.11134 -1.08093 1.01714 1.06584 -3.12643 -1.02835 0.00049 -3.13500 -3.10746 0.04023 2.20450 -1.98649 0.10061 -0.94293 1.14926 -3.04682 -0.00008 -3.13871 3.14002 0.00140 2.07961 -2.11483 -0.01638 -1.06053 1.02822 3.12667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.006947 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.914960e-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 1 2 2 3 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 11 11 11 5 10 6 8 4 5 12 13 7 14 15 6 9 16 17 18 10 11 19 20 21 22 23 24 25 1.3719 1.3616 1.3716 1.3704 1.5569 1.5139 1.1055 1.1058 1.5428 1.1086 1.1065 1.4307 1.5136 1.1062 1.1065 1.1053 1.4194 1.5122 1.1054 1.1067 1.101 1.0959 1.1059 1.1058 1.1011 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 6 4 4 4 5 5 12 3 3 3 7 7 14 1 1 3 2 2 5 4 4 4 16 16 17 2 2 10 6 6 6 19 19 20 1 1 8 8 8 8 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 8 5 12 13 12 13 13 7 14 15 14 15 15 3 6 6 5 9 9 16 17 18 17 18 18 10 11 11 19 20 21 20 21 21 8 22 22 23 24 25 24 25 25 117.729 118.4274 111.993 108.448 109.261 108.2203 110.9291 107.8659 112.1663 109.5739 108.2633 109.8405 110.1595 106.6742 116.2834 120.4635 123.2268 121.0316 116.4316 122.5358 110.905 111.1946 111.2503 107.6882 107.8095 107.8323 119.8976 117.7803 122.3221 111.8416 111.4258 108.9732 107.132 108.9581 108.42 122.4507 116.5155 121.0337 111.3884 111.4236 109.4199 107.2151 108.6079 108.6952 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 5 5 8 8 6 6 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 1 1 3 3 2 2 2 5 5 5 2 2 11 11 2 2 2 10 10 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 10 10 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 3 6 8 22 5 9 10 11 7 14 15 7 14 15 7 14 15 1 6 1 6 1 6 16 17 18 16 17 18 16 17 18 2 9 2 9 19 20 21 19 20 21 1 22 1 22 23 24 25 23 24 178.0614 -0.1322 0.0702 179.9201 0.0298 179.6885 -0.0921 -180.03 178.4013 -59.3341 56.6437 59.047 -178.6884 -62.7106 -58.2853 63.9793 179.9571 -84.7457 93.3929 34.7423 -147.119 152.8863 -28.975 -59.5653 60.2336 -179.5541 178.3218 -61.8794 58.333 61.1017 -179.0994 -58.8871 0.0858 -179.5517 -177.978 2.3845 126.1241 -113.9949 5.5993 -54.2228 65.6582 -174.7476 0.044 -179.7993 179.979 0.1357 119.2675 -121.0548 -0.828 -60.6687 59.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:7,11,9,4,3,10,8,6,5,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2CCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s2;s6;s1s8;s8;s3;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804668 0.000000 2.416566 3.749767 0.000000 3.247854 4.519018 1.529160 0.000000 1.340494 2.368937 1.507287 2.512933 0.000000 2.383339 1.347790 2.502040 3.331078 1.368988 0.000000 4.566438 5.942664 2.519422 1.520411 3.860879 4.678857 0.000000 2.383218 1.347841 4.160335 4.934915 2.653066 2.286832 6.403871 0.000000 3.750058 2.416286 2.931803 3.558496 2.502172 1.490766 4.633659 3.642795 0.000000 1.347710 2.383433 3.642896 4.416322 2.272718 2.669786 5.822849 1.377611 4.160533 0.000000 3.740261 2.427143 5.649280 6.375776 4.142046 3.649162 7.863298 1.489032 4.842282 2.489063 0.000000 2.510069 4.455399 1.098335 2.153840 2.123642 3.332294 2.746740 4.618686 3.920680 3.831070 6.075396 0.000000 3.277024 4.016219 1.095457 2.176588 2.164133 2.696003 2.750862 4.677459 2.614776 4.385322 6.141579 1.742773 0.000000 3.695552 4.279106 2.174049 1.095663 2.772607 3.149021 2.144502 4.895658 3.097739 4.656340 6.269559 3.071260 2.561115 0.000000 3.038873 4.711549 2.164766 1.097125 2.746106 3.721955 2.145088 4.855721 4.271084 4.148514 6.223154 2.497470 3.079926 1.757663 0.000000 4.650348 6.439482 2.778672 2.168940 4.171593 5.197757 1.094683 6.741748 5.335320 5.975413 8.205808 2.552376 3.090441 3.063807 2.503007 0.000000 5.106207 6.125315 2.783239 2.168294 4.187149 4.798149 1.094793 6.769236 4.440271 6.340385 8.239930 3.117921 2.564071 2.504507 3.064417 1.775083 0.000000 5.305471 6.615065 3.470652 2.159314 4.665032 5.412878 1.094611 7.064376 5.326398 6.499015 8.477997 3.746799 3.762756 2.467103 2.469803 1.771928 1.772102 0.000000 4.102066 3.163232 2.884784 3.031115 2.825035 2.147092 4.000631 4.301544 1.093280 4.674796 5.537144 3.968101 2.617704 2.327537 3.807967 4.856012 3.794724 4.541758 0.000000 4.120183 3.119343 2.961546 3.848912 2.856010 2.140098 4.677778 4.265900 1.094365 4.664483 5.484287 3.801997 2.288801 3.591017 4.699569 5.270172 4.297279 5.498674 1.788730 0.000000 4.519544 2.484781 4.012110 4.565623 3.397139 2.136807 5.651891 3.829492 1.095736 4.654650 4.763168 4.989671 3.693260 3.973773 5.218116 6.402492 5.424231 6.269626 1.760366 1.762324 0.000000 2.062520 3.372900 4.478276 5.179888 3.241629 3.753228 6.528932 2.161577 5.243994 1.083654 2.738425 4.475403 5.293932 5.514320 4.741825 6.560439 7.142775 7.163604 5.735136 5.724639 5.720487 0.000000 4.079112 3.147221 6.111614 7.003383 4.634164 4.279900 8.444613 2.133016 5.505436 2.803220 1.094579 6.383193 6.577998 7.024648 6.851282 8.675776 8.812738 9.136097 6.298376 5.988441 5.470534 2.794743 0.000000 4.079097 3.149985 6.113733 6.634066 4.635895 4.282835 8.143192 2.133196 5.509670 2.801741 1.094620 6.528517 6.736734 6.507601 6.318781 8.489300 8.631250 8.649628 6.053303 6.261233 5.457657 2.791178 1.782893 0.000000 4.523808 2.511542 6.136677 6.844766 4.654696 3.855375 8.327018 2.141544 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0.87000 0.87836 0.90402 0.91474 0.93682 0.98063 0.99263 1.03610 1.05124 1.06987 1.07662 1.08822 1.10686 1.12328 1.14245 1.15476 1.17712 1.20193 1.22880 1.27359 1.29915 1.33731 1.39013 1.47842 1.54111 22.37740 22.41342 22.55692 22.61800 22.63494 22.65391 22.67640 22.68521 22.73218 31.51339 31.57448 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 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0.04400 0.56830 -0.03593 0.24683 -0.14898 -0.51242 0.33762 0.42369 0.66210 0.42264 -0.62856 0.24816 -0.54389 0.18903 0.11050 0.66169 0.06691 -0.00993 -0.23126 -0.30967 0.79420 0.49205 0.62039 0.08688 -0.64063 -0.34545 -0.02540 -0.40414 -0.44240 -0.07425 0.27932 -0.72554 -0.42608 -0.28107 -0.03670 0.01375 -0.32663 -0.46595 -0.31698 0.20692 -0.08902 0.10510 -0.29670 -0.27792 0.09754 0.50931 -0.77927 -0.25355 -1.02609 -0.27121 -0.93668 0.57939 0.09397 0.10580 0.38099 0.35312 -0.06630 0.28748 -1.78167 -0.19607 -1.25750 -0.56494 0.48254 -0.65649 -0.13552 -0.69876 0.08423 0.10694 -0.25754 -0.08579 -0.03991 -0.03220 0.00437 -0.10887 -0.01820 0.01859 0.09545 0.00297 0.00854 -0.02338 0.01112 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 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 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 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 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 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 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 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|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 1.15977 0.83024 0.89290 0.74504 1.00360 1.11016 0.81726 -0.02962 0.17240 0.26346 1.15977 0.83022 0.89392 0.74579 0.99752 1.10642 0.82743 -0.01381 0.19616 0.26694 1.17421 0.81411 0.72485 0.67467 0.86613 0.94595 0.88969 0.07979 0.15078 0.14070 1.17426 0.81427 0.72849 0.58830 0.86491 0.93171 0.87742 0.05395 0.22855 0.12888 1.17431 0.81391 0.76744 0.34236 0.93168 0.89352 0.78295 -0.11674 0.10539 0.20656 1.17433 0.81390 0.76907 0.32650 0.88164 0.94648 0.77292 0.05151 0.01864 0.20503 1.17422 0.81435 0.72726 0.66938 0.87642 0.92471 0.92286 0.13102 0.22656 0.22286 1.17436 0.81410 0.77403 0.30122 0.92998 0.89383 0.77019 -0.11290 0.03282 0.20404 1.17414 0.81424 0.72648 0.70662 0.94038 0.89159 0.92893 0.23018 0.18856 0.20647 1.17431 0.81410 0.76712 0.47466 0.88220 0.96937 0.78342 0.15918 0.21987 0.21402 1.17414 0.81428 0.72630 0.71535 0.87949 0.95359 0.92724 0.14824 0.24911 0.20291 0.51344 0.26064 0.51841 0.27958 0.52049 0.27415 0.51696 0.25032 0.51494 0.26807 0.51578 0.27251 0.51569 0.26072 0.51328 0.25385 0.51215 0.25338 0.50997 0.22980 0.52182 0.21989 0.51143 0.25935 0.51142 0.25957 0.50953 0.23645 -0.2669 0.3983 -0.1391 0.4992 -61.5879 -69.2471 -66.9581 -5.8384 -0.2404 1.6390 4.3431 -3.3161 -1.0271 -5.8384 -0.2404 1.6390 37.4597 0.5827 3.2049 5.7094 -14.7653 -0.6319 4.7234 -1.0507 0.4156 0.3504 -2245.0277 -571.1672 -164.1804 -8.8299 4.3710 -10.2101 1.1998 2.0402 0.6840 -467.3535 -395.0944 -122.2198 -1.4911 -2.0247 -0.3525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:7,11,9,4,3,10,8,6,5,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2CCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s2;s6;s1s8;s8;s3;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833324 0.000000 2.452220 3.842564 0.000000 3.253604 4.641388 1.556913 0.000000 1.371861 2.439558 1.513940 2.545861 0.000000 2.432943 1.371572 2.590907 3.467117 1.430734 0.000000 4.606883 6.094281 2.572283 1.542775 3.917119 4.837090 0.000000 2.437752 1.370369 4.274604 5.042144 2.761568 2.355554 6.541305 0.000000 3.832667 2.453606 3.074804 3.798393 2.582085 1.513553 4.899132 3.719314 0.000000 1.361595 2.414886 3.704744 4.444979 2.339699 2.730909 5.881241 1.419397 4.244120 0.000000 3.826586 2.469093 5.786724 6.500718 4.273775 3.730294 8.017601 1.512214 4.918433 2.568419 0.000000 2.565036 4.537554 1.105523 2.176118 2.135609 3.410936 2.791794 4.732392 4.039776 3.901376 6.215735 0.000000 3.342715 4.105928 1.105799 2.186917 2.170445 2.754662 2.798538 4.806927 2.700654 4.479111 6.295498 1.787475 0.000000 3.680218 4.392675 2.193020 1.108559 2.791460 3.271944 2.184031 4.982120 3.351188 4.664542 6.371823 3.093683 2.546026 0.000000 2.982758 4.786207 2.174411 1.106498 2.748930 3.825322 2.186579 4.901522 4.483323 4.106493 6.286215 2.504344 3.087628 1.776836 0.000000 4.700753 6.581875 2.830607 2.195815 4.227175 5.347939 1.106157 6.878941 5.576203 6.038780 8.361929 2.597088 3.153877 3.108468 2.546803 0.000000 5.171846 6.297995 2.840482 2.199735 4.252177 4.962378 1.106497 6.935395 4.705918 6.431837 8.425700 3.165791 2.615029 2.552572 3.112526 1.786529 0.000000 5.343869 6.784167 3.537711 2.199507 4.737667 5.593398 1.105268 7.204071 5.629884 6.550789 8.630876 3.804038 3.817121 2.530077 2.537429 1.786917 1.787451 0.000000 4.188592 3.236478 2.975461 3.266076 2.884386 2.181172 4.237102 4.413945 1.105355 4.778624 5.659288 4.047307 2.577305 2.604795 4.053607 5.065311 3.993567 4.839577 0.000000 4.227153 3.160915 3.150553 4.134436 2.951857 2.177003 5.008169 4.351949 1.106681 4.764371 5.565194 3.954750 2.465788 3.887551 4.943103 5.567816 4.644566 5.862190 1.779674 0.000000 4.573568 2.491525 4.148399 4.788876 3.466257 2.141632 5.917687 3.860529 1.100983 4.703083 4.786466 5.106398 3.797254 4.212017 5.406252 6.644060 5.706682 6.574972 1.795747 1.790785 0.000000 2.094580 3.411672 4.546516 5.195075 3.318687 3.826760 6.570598 2.195347 5.340010 1.095899 2.813409 4.557613 5.403526 5.508106 4.678289 6.610301 7.223429 7.188021 5.854385 5.838313 5.777044 0.000000 4.193114 3.205512 6.279199 7.149873 4.790326 4.383722 8.624890 2.174788 5.602045 2.905467 1.105935 6.552017 6.781466 7.150502 6.922750 8.855431 9.033272 9.309113 6.434588 6.090587 5.516154 2.893370 0.000000 4.186419 3.216277 6.266526 6.765464 4.790642 4.391624 8.298563 2.175131 5.617343 2.895290 1.105809 6.691407 6.895978 6.609404 6.395769 8.653442 8.813727 8.799586 6.215528 6.374226 5.504248 2.875715 1.780393 0.000000 4.583947 2.523085 6.244882 6.956107 4.752415 3.893157 8.467986 2.146284 4.804644 3.458791 1.101123 6.800085 6.603412 6.683008 6.869201 8.913260 8.768633 9.075077 5.585105 5.471033 4.430030 3.867322 1.792406 1.793284 0.000000 2.2763036 0.6076230 0.5101808 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4227 LenP2D= 14660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.14D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.979733883640 -460.064183857333 -0.084449973694 -460.213532351762 -0.149348494429 -460.213873574920 -0.000341223158 -460.216355341636 -0.002481766715 -460.216709715268 -0.000354373632 -460.216719548614 -0.000009833346 -460.216722359759 -0.000002811146 -460.216805905136 -0.000083545377 -460.216806034759 -0.000000129623 -460.216806042594 -0.000000007835 -460.216806121223 -0.000000078629 -460.216806125492 -0.000000004268 -460.216806125607 -0.000000000116 -460.216806125626 -0.000000000019 -460.216806125642 -0.000000000016 -460.216806126 16 4.587477887202e+02 -2.275027958191e+03 7.532576362794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47419392. IVT= 78216 IEndB= 78216 NGot= 2818572288 MDV= 2772495637 LenX= 2772495637 LenY= 2772476152 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04989839e-01 1.56684867e-01 -5.47173660e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002453715 -0.020102797 0.001477698 0.009433791 0.011548967 -0.002946961 0.003879921 -0.006198520 0.005276148 -0.003136662 -0.000766553 -0.001623743 -0.047541780 -0.017735029 0.015585752 0.010702799 0.038692098 -0.006870858 -0.004936074 0.000211583 -0.002766001 0.028545031 0.012606351 -0.006416221 0.002349091 0.010853199 -0.001364862 -0.009968749 -0.027331441 0.003096667 0.008416089 0.003042128 -0.001772130 -0.000333366 -0.005972162 0.000848970 -0.001934695 0.007806640 0.000049638 0.003167103 0.006110614 -0.004718990 0.004361275 -0.004926525 -0.001879275 -0.002354197 -0.005053803 0.004459219 -0.003302282 0.005564060 0.003781007 -0.005762598 -0.000647007 -0.004880201 -0.008462730 0.000513791 -0.001523443 -0.006412609 0.002194288 0.005113552 0.004935839 0.000797629 -0.000948227 0.006202254 -0.005821939 -0.000698168 0.005765968 -0.004554589 0.003326970 0.004244115 -0.005232812 -0.004311038 -0.000311249 0.004401831 -0.000295500 0.047541780 0.010393242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.228711262105 -460.228754723255 -0.000043461150 -460.228754372591 0.000000350664 -460.228755047059 -0.000000674468 -460.228755065982 -0.000000018923 -460.228755075294 -0.000000009312 -460.228755075380 -0.000000000086 -460.228755075407 -0.000000000027 -460.228755075414 -0.000000000007 -460.228755075 9 4.578884210997e+02 -2.249694007634e+03 7.411601057164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47419392. IVT= 78216 IEndB= 78216 NGot= 2818572288 MDV= 2772495637 LenX= 2772495637 LenY= 2772476152 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -14.006639 -14.004374 -9.950465 -9.949657 -9.944935 -9.935993 -9.897277 -9.896131 -9.894269 -9.894072 -9.883578 -0.896162 -0.826641 -0.742015 -0.706474 -0.661710 -0.649752 -0.604658 -0.566992 -0.547783 -0.523056 -0.476109 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-0.19433 -0.06387 -0.04072 -0.02882 0.00769 -0.09241 0.00466 0.06494 0.09014 0.00901 0.00461 -0.02430 -0.00923 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 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 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 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 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 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 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 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|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 1.15981 0.83024 0.89131 0.76250 0.99418 1.10015 0.81485 -0.01134 0.18444 0.27317 1.15981 0.83023 0.89216 0.76242 0.98624 1.09791 0.82510 0.01047 0.20144 0.27738 1.17426 0.81414 0.72391 0.68528 0.85640 0.93999 0.88446 0.07664 0.16477 0.14020 1.17432 0.81428 0.72718 0.60663 0.85421 0.92580 0.86456 0.05673 0.21709 0.12846 1.17443 0.81397 0.76644 0.39565 0.91682 0.86816 0.76596 -0.11387 0.07158 0.21183 1.17444 0.81398 0.76637 0.39269 0.86156 0.92548 0.75764 0.04595 0.01206 0.21236 1.17426 0.81438 0.72568 0.68289 0.86633 0.91765 0.91715 0.13366 0.22677 0.22548 1.17445 0.81416 0.77319 0.34284 0.91349 0.87461 0.75895 -0.10061 0.02492 0.20594 1.17419 0.81428 0.72523 0.72001 0.93617 0.87839 0.92263 0.23219 0.18166 0.21207 1.17439 0.81416 0.76628 0.49944 0.86855 0.95556 0.77302 0.14027 0.21179 0.22122 1.17418 0.81432 0.72476 0.72690 0.86694 0.94982 0.92111 0.14658 0.24855 0.20647 0.50962 0.26880 0.51400 0.28620 0.51440 0.28630 0.51270 0.25900 0.51037 0.27476 0.51107 0.27937 0.51093 0.26696 0.50817 0.26296 0.50687 0.25816 0.50698 0.23594 0.51616 0.23946 0.50659 0.26350 0.50669 0.26410 0.50654 0.24076 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 N N C C C C C C C C C H H H H H H H H H H H H H H 0.000688 -0.043174 -0.460038 -0.369269 0.129041 0.037473 -0.684258 0.218047 -0.796826 -0.424677 -0.779645 0.221578 0.199800 0.199298 0.228303 0.214870 0.209556 0.222109 0.228876 0.234971 0.257083 0.244382 0.229907 0.229210 0.252696 0.00000 -1.24773196e-01 1.68363038e-01 -6.43650760e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3171 0.4279 -0.1636 0.5572 -60.5679 -68.9012 -67.6459 -6.0663 -0.6428 1.6906 5.1371 -3.1962 -1.9409 -6.0663 -0.6428 1.6906 37.7394 0.1259 2.1384 5.9971 -16.2001 -1.8190 4.6557 -1.5251 0.2894 0.3489 -2301.4284 -606.9565 -172.0609 -28.4642 1.4979 -25.6848 -6.7596 1.9295 -8.0725 -486.7033 -412.4556 -129.8242 -4.0130 -3.0654 -4.3363 0 -460.2287551 7.075E-9 4.171E-5 3.8193046,-2.3762866,-1.443018,-4.5101501,-0.4779342,1.2568922 C01 [X(C9H14N2)] -0.1247732 0.168363 -0.0643651 @ 0.000034328 -0.000063096 -0.000004323 0.000115660 -0.000048104 0.000006343 -0.000114394 -0.000046008 -0.000137391 0.000072790 0.000041125 0.000126247 0.000006635 0.000030900 0.000038918 -0.000083467 0.000020664 0.000036971 -0.000047420 -0.000001777 -0.000012583 -0.000043415 0.000114568 -0.000017176 0.000054714 0.000018783 -0.000081808 -0.000030327 -0.000044350 -0.000001511 0.000026195 -0.000007754 0.000016389 0.000025068 0.000001676 0.000005264 0.000027158 0.000046387 0.000015482 -0.000005865 0.000000602 -0.000022603 -0.000008212 -0.000012489 -0.000019387 0.000002046 0.000005432 0.000005269 0.000004928 0.000012091 0.000002921 0.000017004 0.000006671 -0.000010914 -0.000028614 -0.000007351 0.000019433 -0.000015544 0.000001610 0.000010088 0.000013951 -0.000025053 -0.000005706 -0.000004851 -0.000008099 -0.000001786 -0.000002729 -0.000008936 0.000015833 -0.000006071 -0.000027107 0.000015140 -0.000009568 -0.000000384 0.000000891 136.1097 AuxInfo=1/0/N:7,11,9,4,3,10,8,6,5,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2CCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s2;s6;s1s8;s8;s3;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000122594 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:7,11,9,4,3,10,8,6,5,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2CCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s2;s6;s1s8;s8;s3;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23974.inp" -scrdir="/scratch/" chk=000122594-Freq.chk nprocshared=12 mem=21GB #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 000122594 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000124 0.000043 0.064637 0.016000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.145532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.4167503624 138 320 138 41 41 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 25 25 25 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 0 136.1097 AuxInfo=1/0/N:7,11,9,4,3,10,8,6,5,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2CCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s2;s6;s1s8;s8;s3;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833324 0.000000 2.452220 3.842563 0.000000 3.253604 4.641388 1.556913 0.000000 1.371862 2.439558 1.513939 2.545860 0.000000 2.432943 1.371572 2.590907 3.467117 1.430735 0.000000 4.606883 6.094280 2.572284 1.542775 3.917119 4.837090 0.000000 2.437752 1.370369 4.274604 5.042144 2.761569 2.355554 6.541304 0.000000 3.832667 2.453605 3.074803 3.798393 2.582086 1.513553 4.899132 3.719313 0.000000 1.361594 2.414885 3.704743 4.444979 2.339699 2.730909 5.881241 1.419396 4.244119 0.000000 3.826586 2.469093 5.786723 6.500718 4.273776 3.730294 8.017600 1.512214 4.918432 2.568419 0.000000 2.565036 4.537554 1.105523 2.176118 2.135609 3.410936 2.791794 4.732392 4.039775 3.901375 6.215734 0.000000 3.342715 4.105928 1.105799 2.186917 2.170445 2.754662 2.798538 4.806926 2.700655 4.479110 6.295498 1.787475 0.000000 3.680219 4.392675 2.193019 1.108559 2.791460 3.271944 2.184030 4.982120 3.351188 4.664542 6.371824 3.093683 2.546025 0.000000 2.982759 4.786207 2.174411 1.106497 2.748930 3.825323 2.186579 4.901523 4.483324 4.106493 6.286216 2.504344 3.087628 1.776836 0.000000 4.700753 6.581874 2.830607 2.195814 4.227174 5.347939 1.106157 6.878941 5.576203 6.038779 8.361928 2.597088 3.153876 3.108467 2.546802 0.000000 5.171847 6.297995 2.840483 2.199736 4.252177 4.962378 1.106497 6.935395 4.705919 6.431837 8.425700 3.165792 2.615029 2.552572 3.112526 1.786529 0.000000 5.343869 6.784167 3.537712 2.199508 4.737667 5.593398 1.105268 7.204071 5.629885 6.550788 8.630875 3.804039 3.817121 2.530076 2.537428 1.786917 1.787451 0.000000 4.188593 3.236478 2.975461 3.266075 2.884386 2.181173 4.237101 4.413944 1.105355 4.778624 5.659288 4.047306 2.577305 2.604795 4.053607 5.065310 3.993567 4.839577 0.000000 4.227153 3.160915 3.150553 4.134436 2.951857 2.177003 5.008169 4.351949 1.106681 4.764371 5.565194 3.954749 2.465788 3.887552 4.943104 5.567816 4.644566 5.862190 1.779675 0.000000 4.573568 2.491525 4.148399 4.788876 3.466257 2.141631 5.917686 3.860528 1.100983 4.703082 4.786465 5.106398 3.797255 4.212018 5.406252 6.644059 5.706682 6.574972 1.795748 1.790785 0.000000 2.094580 3.411672 4.546516 5.195076 3.318687 3.826761 6.570598 2.195347 5.340010 1.095900 2.813409 4.557614 5.403526 5.508107 4.678289 6.610301 7.223430 7.188021 5.854386 5.838313 5.777044 0.000000 4.193114 3.205512 6.279199 7.149873 4.790327 4.383722 8.624889 2.174788 5.602045 2.905467 1.105935 6.552016 6.781466 7.150502 6.922751 8.855431 9.033273 9.309112 6.434589 6.090587 5.516153 2.893370 0.000000 4.186419 3.216277 6.266525 6.765464 4.790642 4.391623 8.298563 2.175131 5.617342 2.895290 1.105809 6.691407 6.895977 6.609404 6.395770 8.653442 8.813727 8.799585 6.215528 6.374226 5.504247 2.875716 1.780393 0.000000 4.583946 2.523085 6.244881 6.956106 4.752415 3.893157 8.467985 2.146284 4.804643 3.458791 1.101122 6.800084 6.603412 6.683007 6.869201 8.913259 8.768632 9.075076 5.585104 5.471033 4.430029 3.867322 1.792406 1.793283 0.000000 C9H14N2 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 0 136.1097 AuxInfo=1/0/N:7,11,9,4,3,10,8,6,5,1,2/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2CCC3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s2;s6;s1s8;s8;s3;s3;s4;s4;s7;s7;s7;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2763036 0.6076230 0.5101809 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= 4465 NPrTT= 22428 LenC2= 4227 LenP2D= 14660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.14D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -460.007721460476 -460.083301479544 -0.075580019068 -460.224854701868 -0.141553222324 -460.225702438865 -0.000847736997 -460.228476689780 -0.002774250915 -460.228700465492 -0.000223775712 -460.228703414236 -0.000002948744 -460.228704181867 -0.000000767631 -460.228775038490 -0.000070856623 -460.228775135627 -0.000000097137 -460.228775124594 0.000000011033 -460.228775223132 -0.000000098538 -460.228775226947 -0.000000003815 -460.228775227069 -0.000000000122 -460.228775227076 -0.000000000007 -460.228775227072 0.000000000004 -460.228775227 16 4.578883651805e+02 -2.249694075274e+03 7.411601845035e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419624. IVT= 78448 IEndB= 78448 NGot= 2818572288 MDV= 2772495405 LenX= 2772495405 LenY= 2772475920 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348547. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.24D+02 8.42D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 7.66D+01 1.61D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.09D-01 3.99D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.24D-05 4.40D-04. 38 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.39D-09 4.80D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 1.94D-13 3.61D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 1.72D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.417 8.868 109.751 -6.162 1.537 72.059 239.303 16.691 216.188 -18.982 8.031 118.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.800S 2017-08-27T14:00:27.000+02:00 -14.00664 -14.00437 -9.95046 -9.94966 -9.94493 -9.93599 -9.89728 -9.89613 -9.89427 -9.89407 -9.88358 -0.89616 -0.82664 -0.74201 -0.70648 -0.66171 -0.64975 -0.60466 -0.56699 -0.54778 -0.52306 -0.47611 -0.43597 -0.40488 -0.40056 -0.39933 -0.38046 -0.37577 -0.36265 -0.35292 -0.34690 -0.34003 -0.33332 -0.32911 -0.30377 -0.29906 -0.28609 -0.27668 -0.23454 -0.22467 -0.18963 -0.07413 -0.05193 0.06330 0.08170 0.08943 0.10500 0.11683 0.12039 0.12243 0.13205 0.14288 0.14922 0.15116 0.15807 0.16821 0.17388 0.17803 0.18901 0.19086 0.20425 0.21417 0.21924 0.22898 0.23860 0.24706 0.25360 0.25852 0.26747 0.27512 0.28301 0.29149 0.29891 0.31498 0.31778 0.33142 0.34731 0.35643 0.36505 0.36810 0.38905 0.40103 0.40889 0.41322 0.41951 0.43494 0.45438 0.46674 0.47359 0.50451 0.52406 0.55916 0.56843 0.58013 0.59708 0.60891 0.65462 0.70480 0.71457 0.74120 0.77132 0.80615 0.86271 0.86651 0.89448 0.90740 0.93073 0.97997 0.99043 1.02324 1.04418 1.05939 1.06991 1.08241 1.09638 1.10911 1.12855 1.14405 1.16611 1.18942 1.20788 1.26165 1.28207 1.30832 1.37810 1.45704 1.53788 22.36911 22.41408 22.55253 22.60518 22.62328 22.64253 22.65130 22.66735 22.68998 31.50465 31.56847 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 N N C C C C C C C C C H H H H H H H H H H H H H H 0.000648 -0.043232 -0.460191 -0.369265 0.129112 0.037521 -0.684235 0.218063 -0.796857 -0.424628 -0.779637 0.221611 0.199843 0.199301 0.228312 0.214869 0.209549 0.222107 0.228886 0.234973 0.257086 0.244358 0.229905 0.229207 0.252694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C 0.000648 -0.043232 -0.038737 0.058348 0.129112 0.037521 -0.037710 0.218063 -0.075912 -0.180270 -0.067831 0.00000 1.23084225e-01 1.65754744e-01 7.37759600e-02 1.49416991e+02 8.86798014e+00 1.09751361e+02 -6.16233166e+00 1.53684819e+00 7.20590473e+01 -46.1893 0.0003 0.0006 0.0006 4.5659 12.4797 15.4593 45.7836 59.5479 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 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 -45.9668 45.4526 59.5361 89.6221 125.5560 155.6731 213.7621 227.5792 266.9555 290.7067 313.5390 376.1093 450.3251 465.4596 526.8462 559.7206 585.8512 685.5863 739.8189 754.0724 802.1600 863.9610 887.7958 910.4823 948.1319 959.7952 1023.1461 1037.4740 1047.5584 1051.6707 1052.6231 1089.6778 1153.2745 1217.7470 1246.9638 1253.7752 1271.4968 1289.7570 1291.5783 1333.6398 1351.2146 1388.8833 1390.6361 1393.4825 1422.4482 1453.9206 1463.7271 1469.3289 1470.2027 1471.4621 1474.7711 1477.4146 1486.3049 1513.9435 1537.3486 2973.3533 2980.4875 2981.6135 2984.7924 3000.9339 3031.1154 3059.5276 3061.5792 3063.6308 3074.4169 3076.8168 3113.5886 3114.0464 3127.4763 1.0635 3.1492 3.3200 1.6733 1.0280 3.2234 3.3482 1.1258 2.6611 2.6011 2.4531 4.3851 2.7015 6.1155 3.6632 5.2044 3.4482 7.1128 1.1995 2.9006 4.7183 1.3100 1.9218 1.3540 3.1727 1.6048 2.1161 1.5576 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