Gaussian 09 GINC-KIMIK2022 CBGUSER 000167502 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17739999999992 0 1 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2s4;s3s6;s5s7;s2s3;s2;s8;s1s4s5;s1;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10574.inp" -scrdir="/scratch/" chk=000167502.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 000167502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 13 13 13 12 13 6 9 10 7 9 6 12 8 12 7 8 11 14 15 16 17 18 19 20 21 22 23 1.7865 1.8143 1.3658 1.3697 1.4429 1.3723 1.3167 1.3414 1.3509 1.3549 1.355 1.3858 1.3912 1.4894 1.0816 1.0929 1.0927 1.0929 1.0944 1.0946 1.0943 1.0932 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 9 7 6 8 2 2 4 3 3 6 5 5 7 2 2 3 2 2 2 15 15 16 8 8 8 18 18 19 1 1 4 1 1 1 21 21 22 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 9 10 10 9 12 12 4 7 7 6 8 8 7 11 11 3 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 5 5 21 22 23 22 23 23 101.5999 107.1059 126.8674 126.0267 104.8583 110.4611 117.5107 127.5932 105.173 127.2338 110.7246 132.3955 116.8799 119.0893 117.293 123.6177 112.1383 122.4614 125.4003 108.3634 109.571 108.3834 109.9469 110.6053 109.9327 110.1473 111.2105 110.1533 108.2208 108.8101 108.2291 115.608 115.5667 128.8253 110.4802 109.2552 110.2628 108.6682 109.3787 108.7567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 9 9 10 10 6 6 10 10 6 6 6 9 9 9 9 9 7 7 12 12 6 6 12 12 8 8 2 2 4 4 3 3 6 6 5 5 5 7 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 12 12 13 13 13 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 9 9 6 6 12 12 8 8 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 4 5 21 22 23 4 7 4 7 3 14 3 14 15 16 17 15 16 17 6 8 2 14 2 7 1 5 7 11 1 4 3 8 3 8 5 11 5 11 18 19 20 18 19 20 59.9997 -119.9999 -63.2971 177.2046 57.7303 -179.9437 0.0574 0.0141 -179.9848 -0.0556 179.9852 179.9861 0.0269 60.4257 -179.6071 -59.6451 -119.6242 0.3431 120.3051 0.0101 179.9776 0.0279 179.9856 -179.9985 0.0001 -179.9931 0.0065 -0.0185 179.9849 -179.9976 0.0028 -0.0429 179.984 179.9582 -0.0149 -179.9421 0.0542 0.0238 -179.9799 -119.9547 0.0217 120.0126 60.0489 -179.9747 -59.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4880 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.58D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00903 0.01101 0.01120 0.01626 0.01700 0.02176 0.02197 0.02203 0.02307 0.02331 0.02385 0.02604 0.05012 0.07405 0.07426 0.07588 0.07690 0.09836 0.10237 0.13896 0.15514 0.15919 0.16000 0.16000 0.16002 0.16008 0.16051 0.16294 0.16477 0.18536 0.22521 0.23590 0.24489 0.25000 0.25000 0.25020 0.25077 0.25388 0.26568 0.28818 0.33488 0.34273 0.34290 0.34316 0.34424 0.34480 0.34483 0.34548 0.34637 0.34751 0.35823 0.37975 0.39841 0.42818 0.46533 0.47194 0.49005 0.50384 0.51767 0.54305 0.57216 0.60320 RFO step: Lambda=-1.81617710D-07. 1 2 0.00049994 0.00000018 0.00000064 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.43381 3.55239 2.63606 2.66088 2.77105 2.66661 2.53851 2.56521 2.58084 2.58233 2.59785 2.70606 2.68695 2.84242 2.05740 2.08459 2.08173 2.08449 2.08890 2.07895 2.08884 2.07688 2.08126 2.07692 1.75551 1.84926 2.19980 2.23413 1.81643 1.95192 2.08191 2.23470 1.84655 2.20194 1.92736 2.31713 2.03869 2.06404 2.07290 2.14625 1.98519 2.11997 2.17802 1.92709 1.90545 1.92635 1.90571 1.89305 1.90594 1.93041 1.91792 1.93038 1.91318 1.85759 1.91349 2.07826 1.97705 2.22787 1.91804 1.83969 1.91850 1.93457 1.91713 1.93466 0.00014 -3.14056 -1.05310 -3.13853 1.05887 -3.14078 0.00034 0.00075 -3.14131 -0.00053 3.14156 3.14112 0.00002 1.05188 -3.13607 -1.04099 -2.08978 0.00545 2.10053 -0.00024 -3.14114 0.00047 3.14155 -3.14134 0.00082 -3.14050 0.00005 0.00028 3.14135 3.14001 -0.00060 -0.00007 3.14096 3.14106 -0.00110 3.14134 0.00029 0.00047 -3.14058 -2.11238 0.00227 2.11729 1.02866 -3.13987 -1.02486 0.00005 -0.00004 0.00002 0.00005 0.00000 0.00002 0.00004 0.00004 -0.00010 -0.00008 0.00017 -0.00003 0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00031 -0.00019 0.00000 0.00011 -0.00001 0.00002 0.00004 0.00008 -0.00006 -0.00016 0.00029 -0.00005 0.00014 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00005 0.00006 0.00015 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00007 0.00003 -0.00009 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00007 0.00002 0.00000 0.00002 0.00021 -0.00023 0.00003 -0.00009 0.00002 0.00017 0.00002 -0.00014 0.00003 -0.00007 -0.00036 -0.00001 0.00000 -0.00013 -0.00001 0.00005 -0.00005 0.00000 -0.00008 0.00014 -0.00003 0.00019 0.00012 0.00012 0.00013 0.00007 0.00007 0.00008 -0.00004 -0.00011 0.00007 -0.00015 -0.00012 -0.00018 -0.00032 0.00001 -0.00029 -0.00023 0.00055 0.00023 0.00000 0.00006 0.00005 0.00011 0.00022 0.00015 0.00014 0.00007 -0.00011 -0.00006 -0.00009 -0.00004 0.00001 -0.00002 0.00033 -0.00013 0.00004 0.00011 0.00001 0.00003 0.00010 0.00004 -0.00021 -0.00013 0.00034 -0.00008 0.00014 0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00019 -0.00012 0.00003 0.00003 -0.00006 0.00004 0.00004 -0.00008 0.00017 0.00008 -0.00025 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00016 0.00002 0.00012 0.00007 -0.00007 0.00002 0.00009 0.00001 -0.00010 0.00030 0.00021 -0.00022 -0.00005 0.00010 -0.00033 0.00102 0.00088 -0.00073 -0.00095 -0.00056 -0.00057 -0.00061 -0.00040 -0.00044 0.00095 -0.00009 0.00078 -0.00027 0.00037 0.00037 0.00038 0.00057 0.00058 0.00059 0.00042 0.00022 -0.00084 0.00024 -0.00057 -0.00052 0.00036 0.00053 -0.00006 0.00008 -0.00010 -0.00027 0.00013 0.00030 0.00009 0.00026 0.00028 0.00012 0.00006 -0.00009 -0.00032 -0.00033 -0.00021 -0.00016 -0.00017 -0.00006 0.00003 -0.00032 0.00004 0.00022 0.00001 0.00005 0.00014 0.00012 -0.00027 -0.00029 0.00063 -0.00013 0.00028 0.00008 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00008 0.00006 0.00014 -0.00002 0.00005 -0.00003 -0.00003 0.00018 -0.00020 0.00001 0.00004 -0.00005 0.00008 0.00002 -0.00010 0.00023 0.00011 -0.00034 -0.00007 0.00000 0.00007 -0.00003 -0.00003 0.00004 0.00003 -0.00002 0.00001 -0.00011 0.00001 0.00006 0.00008 -0.00007 0.00003 0.00030 -0.00022 -0.00007 0.00021 0.00023 -0.00005 -0.00003 -0.00004 -0.00031 0.00096 0.00052 -0.00074 -0.00094 -0.00069 -0.00058 -0.00056 -0.00045 -0.00043 0.00087 0.00005 0.00074 -0.00008 0.00049 0.00049 0.00051 0.00064 0.00065 0.00067 0.00038 0.00011 -0.00077 0.00009 -0.00068 -0.00070 0.00004 0.00055 -0.00036 -0.00014 0.00044 -0.00004 0.00013 0.00035 0.00015 0.00037 0.00049 0.00027 0.00020 -0.00002 -0.00042 -0.00039 -0.00030 -0.00020 -0.00016 -0.00008 3.43384 3.55207 2.63610 2.66110 2.77106 2.66667 2.53865 2.56533 2.58056 2.58204 2.59848 2.70593 2.68723 2.84250 2.05741 2.08461 2.08174 2.08452 2.08889 2.07897 2.08888 2.07687 2.08134 2.07697 1.75565 1.84924 2.19985 2.23410 1.81640 1.95210 2.08172 2.23471 1.84659 2.20189 1.92743 2.31715 2.03860 2.06427 2.07301 2.14590 1.98512 2.11997 2.17809 1.92705 1.90542 1.92639 1.90574 1.89303 1.90596 1.93030 1.91793 1.93043 1.91326 1.85752 1.91352 2.07856 1.97683 2.22780 1.91824 1.83992 1.91846 1.93454 1.91709 1.93435 0.00109 -3.14004 -1.05384 -3.13948 1.05818 -3.14136 -0.00023 0.00030 3.14144 0.00034 -3.14158 -3.14132 -0.00006 1.05237 -3.13558 -1.04048 -2.08914 0.00610 2.10120 0.00014 -3.14104 -0.00030 -3.14155 3.14116 0.00011 -3.14046 0.00060 -0.00007 3.14121 3.14045 -0.00064 0.00006 3.14131 3.14121 -0.00073 -3.14136 0.00056 0.00067 -3.14060 -2.11281 0.00188 2.11699 1.02846 -3.14004 -1.02493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000028 0.002158 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.442932e-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 1 1 2 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 13 13 13 12 13 6 9 10 7 9 6 12 8 12 7 8 11 14 15 16 17 18 19 20 21 22 23 1.8171 1.8798 1.3949 1.4081 1.4664 1.4111 1.3433 1.3575 1.3657 1.3665 1.3747 1.432 1.4219 1.5041 1.0887 1.1031 1.1016 1.1031 1.1054 1.1001 1.1054 1.099 1.1014 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 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 12 6 6 9 7 6 8 2 2 4 3 3 6 5 5 7 2 2 3 2 2 2 15 15 16 8 8 8 18 18 19 1 1 4 1 1 1 21 21 22 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 9 10 10 9 12 12 4 7 7 6 8 8 7 11 11 3 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 5 5 21 22 23 22 23 23 100.5834 105.9547 126.0393 128.006 104.0735 111.8366 119.2847 128.039 105.7993 126.1617 110.4294 132.7621 116.8086 118.2605 118.7687 122.9708 113.7431 121.4654 124.7915 110.414 109.1743 110.3719 109.189 108.464 109.2026 110.6043 109.8889 110.6024 109.6171 106.432 109.6348 119.0756 113.2766 127.6477 109.8954 105.4064 109.9221 110.8428 109.8435 110.8477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 12 9 9 10 10 6 6 10 10 6 6 6 9 9 9 9 9 7 7 12 12 6 6 12 12 8 8 2 2 4 4 3 3 6 6 5 5 5 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 12 12 13 13 13 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 9 9 6 6 12 12 8 8 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 4 5 21 22 23 4 7 4 7 3 14 3 14 15 16 17 15 16 17 6 8 2 14 2 7 1 5 7 11 1 4 3 8 3 8 5 11 5 11 18 19 20 18 19 0.0078 -179.941 -60.3381 -179.8248 60.6688 -179.9536 0.0192 0.0432 180.0161 -0.0303 -180.0019 -180.027 0.0014 60.2682 -179.6836 -59.6446 -119.7356 0.3125 120.3515 -0.0136 -179.9741 0.027 -180.0025 180.0145 0.0468 -179.9375 0.0031 0.0162 179.9862 179.9091 -0.0344 -0.004 179.9636 179.9695 -0.0629 -180.0147 0.0166 0.0267 -179.9419 -121.0307 0.1301 121.3116 58.9378 -179.9015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17739999999992 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2s4;s3s6;s5s7;s2s3;s2;s8;s1s4s5;s1;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087477 0.000000 5.791246 2.229171 0.000000 2.665104 2.429086 3.567739 0.000000 2.667766 4.020156 3.698704 2.440545 0.000000 3.865607 1.365833 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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 0.74102 1.22739 0.97715 1.00796 1.08198 0.81376 1.79302 1.80528 1.79904 0.21172 0.20937 0.21089 0.63155 0.79446 0.70763 0.40362 0.68662 0.60804 1.15912 0.83100 0.83467 0.65571 0.99910 1.00024 1.12943 0.05212 0.05484 0.39736 1.15971 0.83034 0.88510 0.73008 0.98140 1.07931 0.88692 0.06380 0.12068 0.28237 1.15971 0.83030 0.88712 0.71977 0.93456 1.12958 0.88455 -0.12419 0.20888 0.27376 1.15977 0.83024 0.89323 0.73148 1.05136 1.03040 0.85446 0.07742 0.02796 0.27309 1.17418 0.81392 0.77219 0.21309 0.87716 0.91846 0.84883 -0.09100 0.13656 0.20069 1.17415 0.81385 0.75952 0.34619 0.88459 0.93937 0.85923 0.05777 0.04039 0.22827 1.17442 0.81388 0.77629 0.32958 0.88186 0.95317 0.72666 0.02715 -0.05112 0.18233 1.17434 0.81409 0.77962 0.42542 0.92662 0.85593 0.82004 0.14509 0.13436 0.20413 1.17418 0.81440 0.73869 0.69575 0.97823 0.76361 0.98110 0.17771 0.07508 0.21533 1.17413 0.81428 0.72771 0.70659 0.95848 0.87021 0.93476 0.22049 0.15496 0.21026 1.17434 0.81416 0.76553 0.58272 0.89694 0.87900 0.80274 0.09262 0.31510 0.23406 1.17419 0.81438 0.72362 0.81186 0.95453 0.91593 0.86516 0.23853 0.21272 0.16821 0.51558 0.21093 0.51201 0.22882 0.51399 0.25790 0.51244 0.23294 0.50843 0.24853 0.50891 0.23391 0.50870 0.24965 0.50934 0.21590 0.50893 0.22818 0.51070 0.22336 -3.1780 -3.6549 -1.5077 5.0726 -84.2995 -75.4711 -83.4298 5.1214 -6.4110 1.9308 -3.2327 5.5957 -2.3630 5.1214 -6.4110 1.9308 -91.5133 7.7496 -5.5425 -42.0376 -49.2108 -19.9864 -25.8485 6.0899 -4.2485 4.3060 -2266.5786 -1207.6096 -177.0156 39.5887 -81.8557 67.0456 0.9214 -22.4793 -2.2200 -599.0496 -440.8551 -243.6818 25.3772 -18.1940 13.1926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17739999999992 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2s4;s3s6;s5s7;s2s3;s2;s8;s1s4s5;s1;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.218728 0.000000 5.915647 2.304422 0.000000 2.752998 2.474301 3.643718 0.000000 2.676933 4.088510 3.765440 2.459391 0.000000 3.961661 1.394943 2.335053 1.357453 2.715752 0.000000 4.525859 2.254813 1.411112 2.487422 2.393539 1.431986 0.000000 3.976181 3.582787 2.595668 2.879462 1.366512 2.430825 1.421872 0.000000 6.187478 1.408077 1.343319 3.567492 4.497623 2.237938 2.172009 3.579804 0.000000 5.749984 1.466378 3.717736 3.096327 5.220081 2.550107 3.685336 4.938222 2.583735 0.000000 5.128462 4.824823 3.206491 4.382494 2.471486 3.844748 2.571375 1.504142 4.462713 6.253590 0.000000 1.817095 3.609070 4.098571 1.365719 1.374722 2.255444 2.712712 2.365380 4.428724 4.433629 3.737821 0.000000 1.879846 5.166192 6.534246 2.900794 4.122713 4.253516 5.290691 5.206519 6.413700 5.196791 6.567101 2.844365 0.000000 7.235901 2.183674 2.158434 4.562579 5.581939 3.274284 3.232011 4.616662 1.088731 2.888206 5.364919 5.498501 7.341759 0.000000 5.584150 2.120273 4.316632 3.127895 5.366057 2.885001 4.116202 5.249120 3.290293 1.103115 6.615839 4.452618 4.860353 3.639216 0.000000 6.840030 2.103545 4.005697 4.153307 6.138032 3.423275 4.328834 5.684394 2.696095 1.101602 6.879542 5.462724 6.284941 2.556753 1.797004 0.000000 5.573898 2.119709 4.317962 3.119258 5.360421 2.880507 4.114155 5.245841 3.293008 1.103065 6.614092 4.444756 4.847568 3.644489 1.790073 1.797115 0.000000 5.822722 5.029152 3.204967 4.896881 3.207781 4.215691 2.886598 2.157447 4.488165 6.468665 1.105398 4.385784 7.192902 5.286785 6.762451 6.998496 6.992434 0.000000 4.971310 5.698882 4.270166 4.838705 2.541326 4.573096 3.463443 2.144438 5.483879 7.078726 1.100131 3.914683 6.613281 6.424125 7.369541 7.789256 7.366356 1.802429 0.000000 5.824097 5.028210 3.202079 4.897401 3.209355 4.215358 2.885161 2.157397 4.485919 6.468194 1.105364 4.387050 7.193565 5.284215 6.993460 6.996103 6.762622 1.770596 1.802597 0.000000 2.479487 4.824190 6.340768 2.788001 4.327812 4.054896 5.186661 5.272287 6.106950 4.737038 6.677815 3.021104 1.099038 6.981869 4.201439 5.798643 4.555573 7.155113 6.826028 7.374429 0.000000 2.418028 6.261604 7.615626 3.993953 4.972366 5.349474 6.345716 6.151819 7.515053 6.226590 7.442984 3.793653 1.101356 8.439743 5.838495 7.301139 5.826544 8.089765 7.373514 8.091225 1.811691 0.000000 2.479866 4.829380 6.344336 2.793334 4.330220 4.059672 5.190135 5.274913 6.111213 4.743148 6.679953 3.024582 1.099057 6.986182 4.575880 5.802575 4.195204 7.376793 6.827107 7.157767 1.798850 1.811760 0.000000 1.0120873 0.5651576 0.3651795 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4867 LenP2D= 16419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.914828981126 -926.937849010909 -0.023020029783 -927.083484650236 -0.145635639327 -927.071660970161 0.011823680075 -927.117827534851 -0.046166564690 -927.121300720987 -0.003473186136 -927.121511651407 -0.000210930419 -927.121549069392 -0.000037417985 -927.121554417511 -0.000005348119 -927.121621685393 -0.000067267881 -927.121621668250 0.000000017142 -927.121621797728 -0.000000129477 -927.121621930528 -0.000000132800 -927.121621936648 -0.000000006120 -927.121621937103 -0.000000000455 -927.121621937163 -0.000000000060 -927.121621937194 -0.000000000031 -927.121621937 17 9.247324934929e+02 -3.926232369996e+03 1.200217246832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25031872e+00 -1.43796020e+00 -5.93181958e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026454724 0.015447364 0.025009556 -0.008694756 -0.025896684 0.000681967 -0.024399801 0.035035897 -0.005916600 0.000060291 -0.007128169 0.000661076 0.003209347 0.004490074 0.001548749 0.009464939 -0.026867142 0.001370544 0.001097431 0.024888839 -0.001595172 0.008109827 0.024405825 0.001393824 -0.019666602 -0.003214751 -0.001874667 0.004352090 -0.003719355 0.000926562 0.001255529 0.004192147 -0.000161791 0.013049372 -0.009216118 -0.002360343 -0.004279954 -0.015304792 -0.016571005 -0.004496053 -0.001643339 -0.000243330 0.002631109 -0.007766929 0.003784764 -0.004729345 -0.002410426 -0.000380928 0.003242452 -0.008212487 -0.001879400 -0.007250169 0.002983439 0.002356898 0.004913773 -0.000697841 0.000591985 -0.006526174 0.002607940 -0.004372552 -0.003119647 -0.005059525 -0.000759229 0.005505622 0.000790463 0.003179567 -0.000184006 0.002295568 -0.005390476 0.035035897 0.010821389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.144869977337 -927.144883563128 -0.000013585790 -927.144883457864 0.000000105264 -927.144883613745 -0.000000155881 -927.144883624377 -0.000000010631 -927.144883626065 -0.000000001688 -927.144883626197 -0.000000000132 -927.144883626217 -0.000000000020 -927.144883626239 -0.000000000023 -927.144883626 9 9.236964169384e+02 -3.895682702736e+03 1.185636321522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.092490 -14.078288 -14.017375 -14.008306 -14.004684 -9.993451 -9.985170 -9.978133 -9.967343 -9.958236 -9.941168 -9.916758 -9.891333 -7.693575 -5.716888 -5.711313 -5.703172 -0.964701 -0.909049 -0.846121 -0.817657 -0.744082 -0.699160 -0.686432 -0.656588 -0.616032 -0.596746 -0.551124 -0.532825 -0.508478 -0.473229 -0.446496 -0.443202 -0.414892 -0.402069 -0.400314 -0.384904 -0.379093 -0.374478 -0.366638 -0.347208 -0.346115 -0.338309 -0.294418 -0.291060 -0.268774 -0.252820 -0.238071 -0.235218 -0.204117 -0.192903 -0.078987 -0.045478 -0.014831 0.007314 0.036937 0.067256 0.070665 0.082971 0.098076 0.104936 0.111192 0.120903 0.146080 0.147168 0.150625 0.167106 0.167337 0.171555 0.185638 0.190999 0.199814 0.200626 0.223971 0.226615 0.237917 0.246875 0.254644 0.257422 0.264692 0.266627 0.280280 0.282214 0.289953 0.299508 0.317716 0.324457 0.347053 0.353247 0.363418 0.378029 0.384910 0.390928 0.394374 0.405023 0.432620 0.445873 0.464003 0.477084 0.499063 0.527635 0.533103 0.563409 0.570688 0.586659 0.602873 0.616216 0.619184 0.630043 0.641694 0.691897 0.716719 0.717277 0.734545 0.762210 0.794033 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54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 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0.81421 0.76760 0.56228 0.88024 0.86646 0.79643 0.06056 0.27378 0.24494 1.17428 0.81433 0.72674 0.81037 0.95164 0.77972 0.96091 0.21269 0.13796 0.26059 0.51209 0.22061 0.50834 0.23682 0.51031 0.26110 0.50831 0.23670 0.50417 0.25429 0.50652 0.24191 0.50419 0.25425 0.50596 0.22072 0.50624 0.25149 0.50600 0.22086 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 S N N N N C C C C C C C C H H H H H H H H H H 0.267755 -0.154318 -0.056206 0.051901 0.014323 0.157234 -0.106599 0.182029 -0.244078 -0.610477 -0.760524 -0.440917 -0.829247 0.267299 0.254840 0.228588 0.254989 0.241543 0.251575 0.241566 0.273314 0.242270 0.273141 0.00000 -8.93903993e-01 -1.81459517e+00 -2.93832210e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2721 -4.6122 -0.0747 5.1420 -84.7220 -73.0656 -84.8205 1.5783 0.4268 1.2654 -3.8526 7.8038 -3.9512 1.5783 0.4268 1.2654 -87.8259 -22.8754 47.0731 -40.4422 -63.6089 12.4047 -29.4588 -6.1424 14.2881 3.5954 -2323.2164 -1343.3442 -144.5369 24.7319 90.3070 51.9182 -31.5881 108.9727 -33.3193 -617.6797 -451.0523 -259.3695 0.1038 36.4893 3.4844 0 -927.1448836 5.903E-9 5.738E-5 -2.8643236,5.8019122,-2.9375886,1.1734597,0.3173067,0.9407592 C01 [X(C8H10N4S1)] -0.893904 -1.8145952 -0.0293832 @ 0.000032761 -0.000031752 -0.000005849 0.000039565 -0.000031647 -0.000034183 -0.000002604 0.000045398 -0.000034065 0.000064173 0.000112574 0.000050086 -0.000108848 0.000211035 0.000020682 -0.000033467 0.000038113 -0.000001020 -0.000050067 -0.000067768 0.000005413 0.000175249 -0.000029049 0.000017719 -0.000065832 -0.000024965 0.000065112 -0.000006864 -0.000001504 -0.000015077 -0.000021649 0.000016166 -0.000003336 -0.000041018 -0.000274027 -0.000062776 -0.000012836 0.000073607 0.000039658 -0.000000592 -0.000007089 -0.000006066 0.000003065 0.000000392 0.000003195 0.000002808 0.000000328 -0.000008216 0.000009833 -0.000005380 -0.000002214 -0.000009140 -0.000014131 -0.000003672 -0.000002338 0.000000096 0.000001362 -0.000012038 0.000007373 -0.000000256 0.000008226 -0.000012277 -0.000006107 0.000016042 -0.000018186 -0.000013807 0.000015570 0.000012693 -0.000006583 184.17739999999992 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2s4;s3s6;s5s7;s2s3;s2;s8;s1s4s5;s1;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000167502 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17739999999992 0 1 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2s4;s3s6;s5s7;s2s3;s2;s8;s1s4s5;s1;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11082.inp" -scrdir="/scratch/" chk=000167502-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 000167502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000298 0.000069 0.010334 0.002712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.762082e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.2050708962 158 364 158 51 51 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 23 23 23 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 0 184.17739999999992 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2s4;s3s6;s5s7;s2s3;s2;s8;s1s4s5;s1;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.218728 0.000000 5.915647 2.304422 0.000000 2.752998 2.474301 3.643717 0.000000 2.676934 4.088510 3.765439 2.459391 0.000000 3.961660 1.394943 2.335053 1.357452 2.715752 0.000000 4.525858 2.254813 1.411112 2.487422 2.393538 1.431986 0.000000 3.976181 3.582787 2.595668 2.879462 1.366512 2.430825 1.421871 0.000000 6.187478 1.408078 1.343320 3.567492 4.497623 2.237939 2.172010 3.579804 0.000000 5.749984 1.466378 3.717736 3.096327 5.220080 2.550107 3.685336 4.938222 2.583735 0.000000 5.128461 4.824823 3.206491 4.382494 2.471486 3.844748 2.571374 1.504141 4.462713 6.253590 0.000000 1.817095 3.609070 4.098572 1.365720 1.374723 2.255444 2.712712 2.365381 4.428724 4.433629 3.737821 0.000000 1.879847 5.166191 6.534246 2.900794 4.122714 4.253516 5.290691 5.206519 6.413700 5.196790 6.567101 2.844365 0.000000 7.235901 2.183674 2.158435 4.562578 5.581938 3.274284 3.232012 4.616662 1.088730 2.888207 5.364919 5.498501 7.341759 0.000000 5.584150 2.120272 4.316632 3.127894 5.366056 2.885000 4.116202 5.249119 3.290293 1.103115 6.615838 4.452618 4.860353 3.639215 0.000000 6.840030 2.103545 4.005696 4.153306 6.138031 3.423274 4.328834 5.684393 2.696095 1.101603 6.879541 5.462724 6.284940 2.556752 1.797004 0.000000 5.573898 2.119709 4.317962 3.119258 5.360421 2.880507 4.114156 5.245842 3.293008 1.103064 6.614092 4.444756 4.847568 3.644489 1.790073 1.797115 0.000000 5.822722 5.029153 3.204968 4.896881 3.207781 4.215691 2.886598 2.157447 4.488166 6.468665 1.105398 4.385785 7.192903 5.286786 6.762451 6.998496 6.992434 0.000000 4.971310 5.698883 4.270166 4.838706 2.541326 4.573096 3.463443 2.144439 5.483880 7.078727 1.100131 3.914684 6.613282 6.424126 7.369541 7.789256 7.366356 1.802430 0.000000 5.824097 5.028210 3.202079 4.897401 3.209354 4.215358 2.885161 2.157397 4.485920 6.468194 1.105364 4.387051 7.193565 5.284215 6.993460 6.996102 6.762623 1.770596 1.802597 0.000000 2.479487 4.824190 6.340767 2.788001 4.327812 4.054896 5.186661 5.272287 6.106951 4.737038 6.677814 3.021103 1.099037 6.981868 4.201440 5.798643 4.555573 7.155113 6.826028 7.374429 0.000000 2.418028 6.261605 7.615626 3.993954 4.972366 5.349474 6.345716 6.151820 7.515054 6.226590 7.442984 3.793652 1.101357 8.439743 5.838495 7.301140 5.826545 8.089765 7.373514 8.091225 1.811691 0.000000 2.479866 4.829380 6.344336 2.793335 4.330220 4.059672 5.190135 5.274913 6.111213 4.743148 6.679952 3.024582 1.099057 6.986182 4.575880 5.802575 4.195204 7.376793 6.827107 7.157767 1.798850 1.811760 0.000000 C8H10N4S 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 0 184.17739999999992 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:23SNN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;s2s4;s3s6;s5s7;s2s3;s2;s8;s1s4s5;s1;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0120873 0.5651576 0.3651795 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= 5253 NPrTT= 26408 LenC2= 4867 LenP2D= 16419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -926.935833282140 -926.938796737278 -0.002963455137 -927.106371564446 -0.167574827168 -927.090410967083 0.015960597363 -927.140154357794 -0.049743390711 -927.144479091531 -0.004324733736 -927.144752039301 -0.000272947771 -927.144798547490 -0.000046508188 -927.144806005226 -0.000007457737 -927.144887356219 -0.000081350993 -927.144887202847 0.000000153373 -927.144887530280 -0.000000327433 -927.144887666844 -0.000000136564 -927.144887678747 -0.000000011903 -927.144887680236 -0.000000001490 -927.144887680382 -0.000000000146 -927.144887680416 -0.000000000034 -927.144887680390 0.000000000026 -927.144887680 18 9.236964169170e+02 -3.895682646936e+03 1.185636271442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 4.63D+02 1.30D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.71D+02 2.41D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.11D+00 2.29D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 4.54D-04 2.10D-03. 52 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.45D-07 1.03D-04. 11 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 2.89D-11 8.14D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.70D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.140 -1.250 150.140 0.006 0.001 64.519 373.050 15.476 296.903 0.060 0.004 101.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.100S Sat Sep 9 16:39:37 2017 -88.09249 -14.07829 -14.01737 -14.00831 -14.00468 -9.99345 -9.98517 -9.97814 -9.96734 -9.95825 -9.94117 -9.91675 -9.89133 -7.69357 -5.71689 -5.71131 -5.70317 -0.96471 -0.90905 -0.84612 -0.81766 -0.74408 -0.69916 -0.68644 -0.65659 -0.61603 -0.59675 -0.55112 -0.53283 -0.50848 -0.47323 -0.44650 -0.44320 -0.41489 -0.40207 -0.40032 -0.38491 -0.37909 -0.37447 -0.36664 -0.34721 -0.34611 -0.33831 -0.29442 -0.29106 -0.26877 -0.25282 -0.23807 -0.23522 -0.20412 -0.19290 -0.07899 -0.04548 -0.01483 0.00732 0.03693 0.06725 0.07066 0.08297 0.09808 0.10494 0.11119 0.12091 0.14608 0.14717 0.15062 0.16712 0.16735 0.17153 0.18563 0.19100 0.19982 0.20063 0.22396 0.22662 0.23792 0.24689 0.25465 0.25743 0.26473 0.26663 0.28028 0.28223 0.28994 0.29954 0.31771 0.32446 0.34705 0.35325 0.36345 0.37805 0.38491 0.39090 0.39441 0.40504 0.43261 0.44586 0.46400 0.47715 0.49905 0.52763 0.53307 0.56340 0.57069 0.58667 0.60286 0.61622 0.61917 0.63007 0.64170 0.69189 0.71670 0.71728 0.73455 0.76223 0.79403 0.81863 0.83873 0.85102 0.88332 0.89069 0.93386 0.97420 1.00781 1.01231 1.03385 1.03947 1.06453 1.07477 1.09074 1.09736 1.10909 1.14991 1.16281 1.19093 1.21473 1.26779 1.39571 1.40430 1.44156 1.51429 5.12202 5.13151 5.20360 7.43747 22.37007 22.43704 22.49051 22.51120 22.55114 22.57691 22.63471 22.70774 31.46516 31.51402 31.53117 31.55612 191.69276 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 S N N N N C C C C C C C C H H H H H H H H H H 0.267649 -0.154335 -0.056289 0.051839 0.014255 0.157326 -0.106502 0.182050 -0.244080 -0.610664 -0.760542 -0.440796 -0.829098 0.267322 0.254868 0.228649 0.255030 0.241534 0.251580 0.241559 0.273288 0.242248 0.273107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N N N C C C C C C C C 0.267649 -0.154335 -0.056289 0.051839 0.014255 0.157326 -0.106502 0.182050 0.023242 0.127883 -0.025870 -0.440796 -0.040454 0.00000 -7.27809978e-01 -1.88776050e+00 1.22514577e-04 1.90140140e+02 -1.24975767e+00 1.50139729e+02 5.57413401e-03 1.34461383e-03 6.45187148e+01 -15.0740 -6.0773 -0.0017 0.0012 0.0015 7.1489 8.8434 26.2238 68.0410 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 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 -11.8154 26.1679 68.0391 97.1054 115.6598 135.1504 135.8126 210.7053 210.7369 250.2470 266.4519 328.7609 340.6519 383.8469 514.7163 534.3301 558.9512 594.1775 633.0792 664.6328 681.5737 703.6688 767.3934 794.4576 824.3912 868.1382 949.2789 977.3193 992.2300 1006.4940 1033.8729 1041.9060 1125.0141 1149.4103 1194.2969 1222.2560 1270.7901 1293.7619 1295.6412 1340.4894 1355.0530 1387.2007 1392.5091 1422.3201 1435.1945 1451.7462 1455.0077 1456.2276 1461.3629 1479.1260 1489.8715 1543.3819 1562.9917 2992.9156 3002.8618 3020.8947 3070.9416 3093.6747 3117.5238 3127.9022 3144.6162 3150.1200 3224.4977 1.0268 1.0247 3.5394 3.2689 1.8255 3.3020 1.8295 4.3956 3.1549 3.1358 5.7303 4.8040 8.4262 8.6443 6.3777 5.0079 4.0354 4.6340 4.2348 7.1657 12.1549 6.6970 10.5936 3.2769 1.9012 7.5445 2.9379 1.1802 1.3038 2.8465 1.9121 1.6008 1.3195 3.6310 3.0724 2.6347 5.1376 5.0114 4.8940 1.3778 3.4649 4.7268 1.3140 1.6029 1.0530 1.0568 1.0458 1.2640 1.0398 2.1382 1.0926 8.9155 7.1135 1.0376 1.0334 1.0282 1.0961 1.1024 1.1019 1.0999 1.1039 1.1055 1.0984 0.0001 0.0004 0.0097 0.0182 0.0144 0.0355 0.0199 0.1150 0.0825 0.1157 0.2397 0.3059 0.5761 0.7504 0.9955 0.8424 0.7428 0.9639 1.0000 1.8650 3.3268 1.9538 3.6756 1.2186 0.7613 3.3501 1.5598 0.6642 0.7563 1.6990 1.2042 1.0239 0.9840 2.8263 2.5820 2.3190 4.8883 4.9422 4.8405 1.4587 3.7484 5.3591 1.5012 1.9105 1.2779 1.3123 1.3044 1.5793 1.3083 2.7561 1.4289 12.5124 10.2387 5.4763 5.4901 5.5282 6.0902 6.2164 6.3097 6.3406 6.4314 6.4634 6.7289 0.0316 0.8542 0.7558 2.9822 4.2990 0.1368 0.5648 0.8032 8.5052 0.8178 0.1475 2.0911 0.0656 1.0225 7.6416 9.9100 0.2262 3.4820 16.3729 1.0588 0.8548 10.2296 8.3926 10.3200 11.0573 10.1432 23.5578 8.1839 6.6354 10.5557 41.3395 5.1331 0.6041 42.1328 27.6516 186.6446 1.5391 42.3249 66.1101 13.3257 78.4941 47.4453 24.9558 6.0955 14.0197 42.9373 17.3203 11.7392 16.9797 61.6436 7.5752 136.6570 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