Gaussian 09 GINC-KIMIK2076 CBGUSER 000090767 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:5,6,10,11,9,12,4,13,3,7,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.1,13.2/rA:25N2N1CC3CCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s7;s8;s9;s10;s1s11;s2s7;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4203.inp" -scrdir="/scratch/" chk=000090767.chk nprocshared=4 mem=3GB #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 000090767 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 8 12 13 4 5 6 14 7 15 16 17 18 19 20 21 8 13 9 10 22 11 23 12 24 25 1.3412 1.352 1.1607 1.5133 1.529 1.5289 1.0957 1.3478 1.0904 1.0953 1.0958 1.096 1.0959 1.0957 1.0954 1.479 1.4277 1.3732 1.3904 1.0842 1.3905 1.086 1.3855 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 8 1 1 7 8 8 10 9 9 11 10 10 12 1 1 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 6 14 6 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 13 13 7 9 9 10 22 22 11 23 23 12 24 24 11 25 25 115.4123 109.9659 110.0028 111.0087 110.5438 107.6208 107.6498 127.1162 113.4732 119.4074 110.6654 110.9313 111.6305 107.7162 107.83 107.9112 111.6384 110.9339 110.6629 107.9138 107.82 107.715 119.3447 121.7607 118.8863 115.0447 125.8978 119.0575 117.0078 123.8273 119.159 119.7372 120.1577 120.1047 117.9058 121.0065 121.0876 124.039 115.1715 120.7895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 2 2 13 13 7 7 14 14 -1 -2 180.3322 estimate D2E/DX2|estimate D2E/DX2 179.9731 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 12 12 8 8 5 5 6 6 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 15 15 4 4 13 13 1 1 7 7 8 8 22 22 9 9 23 23 10 10 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 9 11 25 7 15 7 15 7 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 13 8 13 1 9 1 9 10 22 10 22 11 23 11 23 12 24 12 24 1 25 1 25 -179.9764 0.0007 -0.0085 179.9788 118.9687 -61.6866 -119.0541 60.2907 -0.0128 179.3319 -178.9892 -59.486 60.9044 59.3557 178.8589 -60.7507 -57.9514 61.5518 -178.0578 -60.9246 59.4762 178.978 60.7087 -178.8905 -59.3887 177.9979 -61.6013 57.9005 179.7546 0.8155 0.4445 -178.4945 31.017 -148.9617 -150.0132 30.008 0.004 -179.1072 179.9803 0.869 -0.0014 -179.7993 179.1532 -0.6447 -0.0055 -179.9417 179.7925 -0.1437 0.011 -179.9757 179.9471 -0.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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= 5253 NPrTT= 26874 LenC2= 4887 LenP2D= 16814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.27D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00384 0.00529 0.00576 0.01481 0.01940 0.02122 0.02212 0.02236 0.02245 0.02277 0.02324 0.02397 0.02496 0.02818 0.04234 0.04810 0.05510 0.05512 0.05629 0.05649 0.05652 0.07501 0.08969 0.12977 0.15978 0.15995 0.16000 0.16000 0.16000 0.16000 0.16006 0.16014 0.16031 0.16138 0.16498 0.17599 0.22010 0.22042 0.22394 0.24774 0.24920 0.25231 0.27373 0.29325 0.29521 0.30985 0.34134 0.34140 0.34153 0.34168 0.34183 0.34196 0.34227 0.34792 0.35307 0.35385 0.35495 0.35526 0.37034 0.41095 0.44495 0.45029 0.47041 0.48609 0.53911 0.55585 0.56655 1.19981 RFO step: Lambda=-1.55923123D-07. 1 2 0.00101014 0.00000078 0.00000039 0.00000012 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 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 2.59563 2.56806 2.26225 2.84874 2.93919 2.93849 2.09215 2.59624 2.07887 2.08886 2.08666 2.09041 2.09045 2.08672 2.08884 2.82573 2.72735 2.68360 2.66675 2.06852 2.66952 2.06913 2.67554 2.06757 2.07162 2.06313 1.91566 1.91677 1.91494 1.92953 1.89298 1.89366 2.21588 2.05016 2.01714 1.91985 1.94321 1.93528 1.89004 1.88543 1.88838 1.93532 1.94338 1.92024 1.88818 1.88528 1.88976 2.13167 2.10237 2.04914 2.03354 2.12806 2.12159 2.07887 2.09613 2.10818 2.07933 2.09773 2.10613 2.06146 2.12111 2.10062 2.15553 2.02140 2.10626 3.15603 3.14196 3.14137 0.00036 0.00041 3.14135 2.07214 -1.06871 -2.08631 1.05603 -0.00632 3.13601 3.13011 -1.05782 1.04569 1.01303 3.10828 -1.07140 -1.06116 1.03409 3.13760 -1.04600 1.05739 -3.13052 1.07042 -3.10937 -1.01410 -3.13899 -1.03560 1.05968 -3.14110 0.00124 -0.00024 -3.14108 0.00289 -3.13927 -3.13942 0.00160 -0.00072 3.14068 3.14148 -0.00031 0.00031 -3.14116 -3.14108 0.00064 0.00039 -3.14101 -3.14132 0.00046 -0.00079 3.14148 3.14061 -0.00030 0.00001 0.00004 0.00016 0.00005 -0.00002 0.00001 0.00002 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00005 -0.00003 0.00000 0.00008 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00007 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00007 0.00002 -0.00007 0.00004 -0.00007 -0.00002 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00008 0.00007 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00007 -0.00002 -0.00004 0.00005 0.00006 0.00000 -0.00004 0.00007 -0.00034 0.00026 0.00002 0.00001 0.00009 -0.00005 -0.00002 -0.00005 0.00009 0.00000 0.00001 -0.00004 -0.00002 -0.00005 -0.00009 0.00004 0.00005 -0.00005 0.00013 -0.00008 -0.00005 0.00023 -0.00018 -0.00003 0.00002 0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00005 0.00005 0.00035 -0.00050 -0.00006 -0.00016 -0.00002 -0.00002 0.00017 0.00025 0.00020 0.00028 0.00015 0.00024 0.00009 0.00004 0.00004 0.00011 0.00006 0.00007 0.00013 0.00008 0.00008 -0.00006 -0.00005 -0.00010 -0.00007 -0.00006 -0.00011 -0.00007 -0.00006 -0.00011 0.00009 0.00002 0.00001 -0.00007 0.00019 0.00029 0.00026 0.00036 0.00022 0.00026 0.00011 0.00016 -0.00009 -0.00006 -0.00014 -0.00011 -0.00008 0.00006 -0.00011 0.00003 0.00014 0.00014 0.00001 0.00001 0.00008 0.00004 0.00020 0.00015 -0.00006 0.00004 0.00006 -0.00008 -0.00001 0.00008 0.00005 0.00004 0.00003 0.00004 0.00007 0.00015 -0.00005 0.00005 0.00014 0.00002 0.00000 -0.00002 0.00004 0.00006 0.00001 0.00016 0.00008 -0.00029 0.00004 0.00016 0.00013 -0.00011 0.00011 -0.00017 0.00006 0.00016 0.00005 -0.00003 -0.00004 -0.00009 -0.00006 -0.00005 0.00000 -0.00002 0.00003 0.00000 0.00005 0.00022 -0.00018 -0.00004 0.00013 -0.00019 0.00007 0.00008 -0.00002 -0.00006 0.00002 -0.00007 0.00006 -0.00003 0.00007 -0.00005 -0.00004 0.00005 -0.00001 0.00039 -0.00004 0.00058 -0.00016 -0.00059 0.00058 0.00175 0.00195 0.00181 0.00200 0.00153 0.00172 -0.00003 0.00006 -0.00001 0.00019 0.00027 0.00021 0.00015 0.00023 0.00017 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00004 0.00017 0.00017 0.00022 0.00041 -0.00036 0.00022 -0.00055 -0.00215 -0.00142 -0.00141 -0.00067 0.00056 0.00069 -0.00021 -0.00009 -0.00023 -0.00046 -0.00036 -0.00058 -0.00046 -0.00073 -0.00023 -0.00050 0.00091 -0.00032 0.00117 -0.00006 0.00001 0.00007 0.00013 0.00019 -0.00013 0.00002 0.00007 -0.00013 0.00000 0.00009 0.00007 0.00005 0.00005 0.00006 0.00007 0.00018 -0.00009 -0.00003 0.00021 0.00003 0.00001 -0.00001 0.00008 0.00006 0.00002 0.00009 0.00006 -0.00034 0.00009 0.00021 0.00012 -0.00014 0.00018 -0.00051 0.00032 0.00019 0.00005 0.00006 -0.00010 -0.00011 -0.00011 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00013 -0.00013 0.00001 0.00008 -0.00006 -0.00002 0.00003 0.00021 -0.00024 -0.00002 -0.00006 0.00007 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00004 0.00074 -0.00055 0.00052 -0.00032 -0.00062 0.00056 0.00192 0.00220 0.00201 0.00228 0.00168 0.00196 0.00006 0.00009 0.00003 0.00030 0.00034 0.00028 0.00028 0.00031 0.00025 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 0.00010 0.00011 0.00012 0.00050 -0.00034 0.00023 -0.00062 -0.00197 -0.00113 -0.00115 -0.00031 0.00078 0.00095 -0.00010 0.00007 -0.00032 -0.00052 -0.00049 -0.00069 -0.00054 -0.00067 -0.00034 -0.00047 0.00105 -0.00018 0.00118 -0.00005 2.59564 2.56813 2.26238 2.84893 2.93905 2.93851 2.09222 2.59612 2.07886 2.08894 2.08673 2.09047 2.09049 2.08678 2.08892 2.82591 2.72726 2.68357 2.66697 2.06855 2.66954 2.06913 2.67562 2.06764 2.07164 2.06322 1.91571 1.91644 1.91503 1.92975 1.89310 1.89351 2.21607 2.04966 2.01746 1.92003 1.94327 1.93534 1.88994 1.88532 1.88828 1.93536 1.94338 1.92022 1.88817 1.88526 1.88977 2.13179 2.10224 2.04915 2.03362 2.12800 2.12157 2.07890 2.09635 2.10794 2.07931 2.09767 2.10620 2.06145 2.12112 2.10061 2.15549 2.02139 2.10630 3.15677 3.14141 -3.14129 0.00004 -0.00020 -3.14127 2.07406 -1.06651 -2.08430 1.05831 -0.00465 3.13797 3.13017 -1.05773 1.04572 1.01333 3.10861 -1.07112 -1.06088 1.03440 3.13785 -1.04607 1.05733 -3.13058 1.07034 -3.10944 -1.01417 -3.13888 -1.03548 1.05979 -3.14060 0.00090 -0.00001 3.14149 0.00093 -3.14040 -3.14057 0.00128 0.00007 -3.14156 3.14138 -0.00024 -0.00001 3.14151 -3.14157 -0.00005 -0.00014 3.14151 3.14152 -0.00001 0.00026 3.14130 -3.14139 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000024 0.004337 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.141604e-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 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 8 12 13 4 5 6 14 7 15 16 17 18 19 20 21 8 13 9 10 22 11 23 12 24 25 1.3735 1.359 1.1971 1.5075 1.5554 1.555 1.1071 1.3739 1.1001 1.1054 1.1042 1.1062 1.1062 1.1042 1.1054 1.4953 1.4433 1.4201 1.4112 1.0946 1.4127 1.0949 1.4158 1.0941 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 8 1 1 7 8 8 10 9 9 11 10 10 12 1 1 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 5 6 14 6 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 13 13 7 9 9 10 22 22 11 23 23 12 24 24 11 25 25 118.2088 109.759 109.823 109.7177 110.5542 108.4596 108.4985 126.9608 117.4658 115.5734 109.999 111.3379 110.8834 108.2912 108.0271 108.1965 110.8858 111.3473 110.0214 108.1848 108.0188 108.2755 122.1354 120.4572 117.4073 116.5132 121.9286 121.5582 119.1105 120.0996 120.79 119.1368 120.191 120.6722 118.1128 121.5306 120.3566 123.5026 115.8177 120.6798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 2 13 7 14 -1 180.8269 -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 12 12 8 8 5 5 6 6 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 15 15 4 4 13 13 1 1 7 7 8 8 22 22 9 9 23 23 10 10 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 9 11 25 7 15 7 15 7 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 13 8 13 1 9 1 9 10 22 10 22 11 23 11 23 12 24 12 24 1 25 1 -180.0126 0.0204 0.0236 -180.0137 118.725 -61.2325 -119.5365 60.506 -0.3624 179.6801 179.3422 -60.6088 59.9135 58.0421 178.0911 -61.3866 -60.8 59.249 179.7713 -59.9314 60.584 -179.3657 61.3308 -178.1538 -58.1035 -179.8507 -59.3353 60.715 -179.9717 0.0711 -0.0135 180.0292 0.1659 -179.8669 -179.8757 0.0915 -0.0411 -180.0525 179.9935 -0.018 0.018 180.025 -179.9704 0.0366 0.0225 180.0335 180.0155 0.0265 -0.0452 179.9938 -180.0561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:5,6,10,11,9,12,4,13,3,7,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.1,13.2/rA:25N2N1CC3CCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s7;s8;s9;s10;s1s11;s2s7;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715516 0.000000 4.267178 3.761946 0.000000 2.781953 3.493456 1.513276 0.000000 4.803247 4.784330 1.528958 2.491549 0.000000 5.116196 4.769585 1.528890 2.492055 2.513137 0.000000 2.380280 2.588357 2.562839 1.347812 3.582079 3.583138 0.000000 1.341199 3.545170 3.891602 2.440875 4.761653 4.759742 1.479008 0.000000 2.417529 3.656405 4.971490 3.621383 5.994159 5.727453 2.458893 1.373243 0.000000 2.795202 4.980141 6.194988 4.756787 7.117072 6.901355 3.718037 2.356523 1.390416 0.000000 2.417547 5.909203 6.475545 4.966852 7.180951 7.190624 4.182391 2.703809 2.405181 1.390536 0.000000 1.351962 5.746243 5.604529 4.109770 6.116224 6.364675 3.612315 2.276589 2.728722 2.378376 1.385526 0.000000 3.627477 1.160664 3.012536 2.425018 4.086393 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-0.16913 0.30517 -0.48081 1.24806 0.04678 0.28210 0.37255 -1.28708 0.51750 -0.08353 -0.34076 0.83543 -0.08047 -0.00630 -0.39852 -0.48239 -0.53045 -0.09160 1.19031 -1.26599 2.29889 -0.27355 1.30398 0.76271 0.85320 -0.81411 -1.64670 1.22520 0.41047 0.39424 -0.67275 -0.54341 -0.51478 -0.94770 0.39120 -0.21078 0.18906 0.06026 0.31103 1.14498 0.32014 0.06944 -0.22905 0.16355 -0.65132 -1.77333 -0.10858 -0.30226 0.92929 0.33777 2.36550 0.50287 -2.53733 -0.59976 -0.23287 -0.26583 0.67413 -2.34913 -0.08414 -0.00662 -0.10873 0.01121 -0.00140 -0.00458 -0.01987 -0.00727 -0.00759 0.00055 -0.01262 -0.00573 -0.08746 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15974 0.83026 0.89127 0.73897 1.05460 1.01006 0.87615 0.10218 0.09154 0.26651 1.16034 0.82967 0.94458 0.75027 0.83430 1.06786 0.84187 0.20083 0.15458 0.21874 1.17426 0.81409 0.72600 0.56721 0.85441 0.92697 0.86616 0.06878 0.14169 0.03128 1.17449 0.81382 0.76250 0.54765 0.92417 0.94807 0.69308 0.01911 0.14862 0.18863 1.17423 0.81431 0.72782 0.68107 0.91536 0.90737 0.89731 0.20865 0.18855 0.17614 1.17423 0.81431 0.72776 0.68075 0.91691 0.92277 0.88017 0.21423 0.21592 0.14521 1.17425 0.81390 0.75488 0.37474 0.93511 0.87448 0.84774 -0.11142 -0.13136 0.22274 1.17431 0.81380 0.76926 0.36812 0.93003 0.88480 0.79882 -0.02829 0.05037 0.18944 1.17429 0.81399 0.75383 0.50967 0.92913 0.93632 0.79464 -0.00079 0.19150 0.21131 1.17440 0.81409 0.76138 0.49936 0.94297 0.91670 0.75906 0.06006 0.05402 0.20816 1.17434 0.81413 0.75686 0.49039 0.94962 0.90772 0.78665 0.13662 -0.03286 0.19507 1.17438 0.81411 0.77089 0.48067 0.87916 0.94769 0.77885 0.14183 0.19079 0.20860 1.17454 0.81346 0.78194 0.33558 0.80547 0.95301 0.80526 0.25599 0.16550 0.20652 0.52041 0.23090 0.51400 0.20838 0.51408 0.26202 0.51386 0.25155 0.51400 0.27366 0.51416 0.27527 0.51431 0.25534 0.51403 0.25996 0.51592 0.21632 0.51948 0.23374 0.51742 0.24077 0.52211 0.22735 -1.7688 -2.7011 -1.5190 3.5682 -59.8842 -85.9887 -78.8552 -5.5931 0.5588 -2.9350 15.0252 -11.0793 -3.9458 -5.5931 0.5588 -2.9350 -59.2526 -32.3489 5.2009 -34.8112 -8.2302 -4.2689 -5.5583 6.3407 -8.4826 4.0514 -2570.7582 -955.9663 -295.0042 54.3212 27.3872 -11.6827 -23.8052 4.4406 6.1419 -604.4741 -549.8360 -193.0570 -21.9973 -9.0377 10.1791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:5,6,10,11,9,12,4,13,3,7,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.1,13.2/rA:25N2N1CC3CCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s7;s8;s9;s10;s1s11;s2s7;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875370 0.000000 4.341841 3.785698 0.000000 2.840025 3.546423 1.507490 0.000000 5.038358 4.811176 1.555352 2.505385 0.000000 5.040892 4.822748 1.554984 2.506065 2.556436 0.000000 2.440555 2.640316 2.578881 1.373872 3.615017 3.621187 0.000000 1.373546 3.577150 3.945183 2.511774 4.834308 4.839260 1.495311 0.000000 2.442637 3.623160 5.123037 3.801352 6.045928 6.052243 2.544672 1.420099 0.000000 2.833846 4.995235 6.367436 4.952630 7.216035 7.221397 3.825333 2.440906 1.411186 0.000000 2.444469 6.011227 6.621474 5.122707 7.353212 7.356750 4.284402 2.789880 2.434810 1.412651 0.000000 1.358960 5.906963 5.699814 4.198965 6.342052 6.344342 3.691892 2.344787 2.766954 2.425919 1.415835 0.000000 3.740369 1.197131 3.012115 2.445545 4.097153 4.107163 1.443253 2.511126 2.903762 4.314791 5.139810 4.855101 0.000000 4.893592 3.028465 1.107120 2.150446 2.176075 2.176263 2.707662 4.197688 5.152465 6.501136 6.977836 6.238100 2.561634 0.000000 2.411746 4.569119 2.238854 1.100089 2.859238 2.854720 2.098225 2.658284 4.072443 4.989369 4.849139 3.702797 3.414616 3.126972 0.000000 6.111436 5.346750 2.194756 3.465148 1.105375 2.782984 4.544515 5.851960 7.022774 8.241795 8.429438 7.427448 4.814521 2.516716 3.873290 0.000000 5.022433 4.584468 2.210938 2.779090 1.104214 3.526554 3.578822 4.714814 5.801034 6.957417 7.170038 6.269354 3.938726 2.526181 3.208636 1.790890 0.000000 4.912101 5.662809 2.206676 2.767496 1.106198 2.823990 4.020364 5.014608 6.334496 7.367343 7.290985 6.138842 4.802537 3.103672 2.674741 1.789507 1.790486 0.000000 4.915498 5.673363 2.206395 2.768578 2.823484 1.106216 4.026664 5.020235 6.341442 7.373539 7.295453 6.142033 4.811829 3.103807 2.670255 3.152180 3.845865 2.640315 0.000000 5.026207 4.605870 2.210757 2.779942 3.526746 1.104246 3.589451 4.723218 5.812137 6.966629 7.175729 6.272676 3.956924 2.527159 3.201165 3.795603 4.388114 3.846125 1.790395 0.000000 6.113641 5.356733 2.194714 3.465778 2.783722 1.105368 4.549339 5.856002 7.028042 8.246364 8.432522 7.429515 4.822744 2.516750 3.870280 2.552462 3.795839 3.153845 1.789423 1.790733 0.000000 3.424800 2.924343 5.254898 4.139515 6.235445 6.243313 2.771025 2.184947 1.094613 2.184277 3.435002 3.861094 2.544774 5.049550 4.655397 7.120872 5.935668 6.698086 6.706328 5.949866 7.127486 0.000000 3.928776 5.446196 7.293086 5.930041 8.163685 8.169627 4.718212 3.438063 2.178167 1.094938 2.184620 3.429209 4.966659 7.320904 6.045777 9.164941 7.850194 8.378551 8.385310 7.860536 9.170046 2.522145 0.000000 3.421621 7.052810 7.683149 6.178762 8.374497 8.377427 5.377034 3.883224 3.439074 2.192993 1.094113 2.183443 6.217655 8.066334 5.830605 9.460314 8.181193 8.250576 8.254442 8.185752 9.462921 4.359950 2.543394 0.000000 2.084745 6.893606 6.225359 4.775592 6.738402 6.739106 4.525285 3.317575 3.862613 3.430000 2.188667 1.096255 5.794764 6.899883 4.061798 7.818312 6.731882 6.359773 6.361259 6.732307 7.819128 4.956333 4.353755 2.528130 0.000000 1.4205144 0.4490086 0.3689179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 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 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= 5253 NPrTT= 26874 LenC2= 4866 LenP2D= 16683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.23D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.878952240405 -534.924477004130 -0.045524763725 -535.021228091157 -0.096751087027 -534.631386595151 0.389841496006 -535.054791576708 -0.423404981557 -535.093103570082 -0.038311993374 -535.093730921751 -0.000627351669 -535.093782268159 -0.000051346407 -535.093793042251 -0.000010774092 -535.093795434387 -0.000002392136 -535.093855655143 -0.000060220757 -535.093855745162 -0.000000090018 -535.093855792139 -0.000000046977 -535.093855847338 -0.000000055199 -535.093855852759 -0.000000005421 -535.093855853111 -0.000000000352 -535.093855853142 -0.000000000031 -535.093855853153 -0.000000000011 -535.093855853 18 5.331747451820e+02 -2.657904495060e+03 8.822478143186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.95902898e-01 -1.06271344e+00 -5.97630197e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009017835 -0.016573366 0.004341711 0.019403408 0.077231607 0.012142402 -0.005917143 0.002980687 0.000356483 0.030778421 -0.009141590 -0.002248218 0.000423837 -0.002532095 0.007841848 0.000644312 0.000392083 -0.007680550 -0.004433235 0.002425518 -0.000017560 0.042626826 0.009980861 0.006325451 -0.023989609 0.017649822 -0.008741542 -0.014965893 0.013930736 -0.007530597 -0.015651907 -0.000514514 -0.001630717 0.005563834 -0.022502325 0.007216195 -0.016640324 -0.067632421 -0.012010171 -0.001718806 0.008143762 0.001444628 -0.006847883 -0.004003582 0.001094381 0.006656717 0.000755848 -0.000649490 -0.001843716 0.000797847 0.005627810 -0.001498929 -0.006530648 -0.001001701 -0.001456256 -0.006816850 -0.001119326 -0.001863148 0.002873748 -0.005254747 0.006478229 0.000467289 0.000543065 0.006496211 0.004611990 -0.000051942 -0.004587320 0.004144764 -0.002258850 -0.006126386 -0.002888600 0.000772127 -0.002513406 -0.007250573 0.002489310 0.077231607 0.015464582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.108983493424 -535.109063770201 -0.000080276778 -535.109063944498 -0.000000174297 -535.109064624331 -0.000000679833 -535.109065257222 -0.000000632891 -535.109065299166 -0.000000041944 -535.109065304397 -0.000000005232 -535.109065304555 -0.000000000158 -535.109065304569 -0.000000000013 -535.109065304575 -0.000000000006 -535.109065305 10 5.322820392491e+02 -2.634672888201e+03 8.711854253309e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017853 -14.010134 -9.965697 -9.952026 -9.951544 -9.949632 -9.935870 -9.930363 -9.927733 -9.926857 -9.921325 -9.893704 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0.918607 0.936422 0.942550 0.985583 1.002500 1.034818 1.038238 1.071238 1.076863 1.103145 1.105311 1.126012 1.152973 1.166546 1.217417 1.219497 1.262871 1.336107 1.370379 1.391097 1.434585 1.478992 22.299274 22.444883 22.504037 22.535273 22.604211 22.612575 22.624306 22.641994 22.663966 22.722077 22.746884 31.492726 31.528637 22.047955 22.045792 15.954525 15.947399 15.953954 15.955647 15.955767 15.954267 15.955358 15.953863 15.958578 15.957026 15.957566 1.819924 2.197256 1.562646 1.707396 1.499127 1.645286 1.352046 1.511737 1.570467 1.627279 1.350959 1.150277 1.209713 1.413205 1.411685 1.218287 1.089089 1.026794 1.255016 1.069186 1.314509 1.002857 1.429187 1.201930 1.446143 1.206076 1.373729 1.758066 1.354215 1.260983 1.294305 1.343787 1.870162 1.516302 1.523009 1.640284 1.879082 1.779461 1.202659 1.138236 1.639226 1.217181 1.221135 1.363354 1.226780 1.261434 1.214872 1.059480 1.438867 1.321620 1.212290 1.169575 1.406382 1.088567 1.328003 1.167438 1.338858 1.092289 1.309097 1.777848 1.292598 1.366274 1.404700 1.498874 1.342914 1.293391 1.676489 1.232791 1.719035 1.110582 1.389091 1.423805 1.613606 2.119185 1.884073 1.603756 1.581586 2.129486 2.103670 2.396859 1.678441 1.860798 2.369160 1.522051 1.819545 2.180023 1.623579 2.296446 2.229932 1.638989 2.707790 1.856612 2.566441 2.498482 2.640955 1.957308 2.339686 2.024496 2.010506 2.261657 1.951273 2.307004 3.686657 3.159544 2.765091 3.061567 2.716241 2.906309 3.175783 2.880778 2.827653 3.252953 2.779366 2.822626 2.545804 2.791692 2.730946 2.573176 2.690002 2.731958 2.881087 2.570206 2.852385 3.045827 3.029153 3.658833 3.533833 3.167757 57.410209 57.410100 57.403683 57.409880 57.398673 57.397102 57.406090 57.399499 57.382627 57.389781 57.388193 80.058650 80.070188 5.322820392491D+02 PT1150.400S 2017-06-18T17:19:30.000+02:00 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 C C H H H H H H H H H H H H -0.021270 -0.003048 -0.170847 -0.220138 -0.690801 -0.692253 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0.51392 0.51884 0.55330 0.56009 0.58292 0.60416 0.62180 0.63750 0.64161 0.66300 0.66942 0.71711 0.72138 0.78821 0.83118 0.84034 0.87976 0.88258 0.91861 0.93642 0.94255 0.98558 1.00250 1.03482 1.03824 1.07124 1.07686 1.10315 1.10531 1.12601 1.15297 1.16655 1.21742 1.21950 1.26287 1.33611 1.37038 1.39110 1.43459 1.47899 22.29927 22.44488 22.50404 22.53527 22.60421 22.61257 22.62431 22.64199 22.66397 22.72208 22.74688 31.49273 31.52864 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01785 -14.01013 -9.96570 -9.95203 -9.95154 -9.94963 -9.93587 -9.93036 -9.92773 -9.92686 -9.92132 -9.89370 -9.89368 -0.88053 -0.83972 -0.76853 -0.74281 -0.72825 -0.68347 -0.62242 -0.60612 -0.58704 -0.56176 -0.52797 -0.48643 -0.45710 -0.44282 -0.43077 -0.40971 -0.39215 -0.38414 -0.37207 -0.36903 -0.36556 -0.34559 -0.34246 -0.33266 -0.31304 -0.30864 -0.30397 -0.30216 -0.29257 -0.27673 -0.26449 -0.22119 -0.21706 -0.09805 -0.06664 -0.04508 -0.01826 0.04642 0.08322 0.09016 0.09892 0.09935 0.11703 0.11876 0.12011 0.12256 0.13039 0.14577 0.15229 0.16928 0.17689 0.17713 0.18371 0.18722 0.19376 0.20833 0.21317 0.22968 0.24064 0.24864 0.25212 0.25971 0.26725 0.28554 0.28702 0.28785 0.30155 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-0.68441 0.02696 0.03685 -1.06890 -0.05284 0.43714 -0.00339 0.61998 -0.19064 -0.56316 0.00098 0.68317 0.01173 0.28510 -1.27467 0.03972 -1.63255 -1.83864 -0.43990 1.40374 -1.97302 0.02012 -0.85159 -0.80407 -0.01864 -0.36027 1.13366 -0.27328 0.16996 -0.93066 0.67055 -0.80218 0.01864 -0.03485 0.00031 0.94205 0.32018 0.03362 -0.05707 0.42683 0.02236 -1.23261 -1.63692 -0.00553 1.64728 0.08520 2.25689 0.78803 -1.92101 -0.23917 -0.13062 -0.11668 0.49160 2.50806 -0.07361 -0.00945 -0.10121 -0.00063 0.01883 -0.00047 0.01295 -0.00732 -0.01550 -0.01516 -0.00499 -0.02562 -0.08747 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15973 0.83033 0.88568 0.74810 1.05597 1.03909 0.83446 0.11803 0.10372 0.28532 1.16043 0.82963 0.95038 0.77439 0.82508 1.04922 0.83160 0.21388 0.16001 0.23621 1.17431 0.81411 0.72367 0.59255 0.84893 0.92356 0.85380 0.06364 0.13795 0.03813 1.17451 0.81385 0.76244 0.55650 0.92239 0.95663 0.67103 0.01122 0.16839 0.18654 1.17428 0.81434 0.72666 0.69317 0.90877 0.91007 0.87804 0.20844 0.20390 0.16198 1.17428 0.81434 0.72662 0.69332 0.90907 0.91029 0.87769 0.20893 0.20423 0.16124 1.17432 0.81391 0.75442 0.40887 0.92113 0.86143 0.84381 -0.11023 -0.17741 0.23871 1.17440 0.81384 0.76661 0.41477 0.91520 0.87674 0.77211 -0.03707 0.03166 0.22519 1.17436 0.81403 0.75373 0.53486 0.91701 0.94732 0.75605 -0.02441 0.17750 0.23461 1.17444 0.81413 0.76009 0.52038 0.93547 0.93316 0.72741 0.05605 0.03443 0.23088 1.17440 0.81417 0.75721 0.51181 0.94083 0.91383 0.75647 0.12721 -0.06824 0.24455 1.17444 0.81416 0.77032 0.49713 0.86958 0.96424 0.74530 0.13792 0.17547 0.22128 1.17461 0.81350 0.78405 0.38968 0.78925 0.94445 0.78709 0.26313 0.14671 0.21165 0.51539 0.23929 0.50739 0.19997 0.50995 0.26856 0.51047 0.25843 0.50988 0.27860 0.50987 0.27873 0.51046 0.25855 0.50996 0.26851 0.51151 0.22918 0.51442 0.24333 0.51307 0.25258 0.51644 0.24023 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 C C H H H H H H H H H H H H -0.060440 -0.030837 -0.170630 -0.223512 -0.679645 -0.680011 0.271050 0.046547 -0.285070 -0.186435 -0.172250 -0.369851 -0.304126 0.245318 0.292635 0.221482 0.231103 0.211521 0.211395 0.230988 0.221525 0.259315 0.242253 0.234348 0.243328 0.00000 -6.19983083e-01 -1.06178831e+00 -7.33426104e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5758 -2.6988 -0.0186 3.1252 -58.9665 -85.8950 -79.6777 -6.2658 0.0427 0.2396 15.8799 -11.0486 -4.8313 -6.2658 0.0427 0.2396 -60.0540 -33.2048 24.0174 -37.5506 -7.8285 6.0087 -0.4138 5.8279 8.3623 0.4066 -2681.7205 -1000.2037 -260.4700 50.2627 9.6224 -7.7599 -0.1189 5.4320 -4.6909 -624.3966 -582.2717 -199.1562 0.2305 4.8865 15.9882 0 -535.1090653 5.678E-9 4.628E-5 11.8063433,-8.2143684,-3.5919749,-4.6584865,0.0317743,0.178153 C01 [X(C11H12N2)] -0.6199831 -1.0617883 -0.0073343 @ 0.000005556 0.000015044 0.000001911 0.000026196 0.000160064 0.000016809 0.000082104 -0.000056030 0.000087466 -0.000115210 0.000082932 -0.000023983 -0.000033955 0.000033199 -0.000064307 -0.000044247 0.000016156 -0.000017359 0.000057067 -0.000010957 -0.000063655 -0.000021419 0.000001822 0.000088991 0.000093155 -0.000001743 0.000012406 -0.000087136 -0.000004874 -0.000014355 -0.000001509 0.000024826 0.000002256 -0.000014700 -0.000040253 -0.000080878 -0.000008455 -0.000191315 -0.000021883 0.000005865 0.000013974 -0.000006885 0.000043857 -0.000014954 0.000023913 0.000024732 -0.000008309 0.000018379 -0.000001236 -0.000000932 0.000021283 0.000003234 -0.000014890 0.000008523 -0.000000321 -0.000013422 -0.000001143 -0.000005059 0.000003710 -0.000012385 0.000018245 -0.000000794 0.000002063 -0.000019503 0.000012625 -0.000023711 0.000007985 0.000005816 0.000003300 -0.000014527 -0.000007115 0.000026882 -0.000000718 -0.000004580 0.000016362 160.1311 AuxInfo=1/0/N:5,6,10,11,9,12,4,13,3,7,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.1,13.2/rA:25N2N1CC3CCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s7;s8;s9;s10;s1s11;s2s7;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000090767 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:5,6,10,11,9,12,4,13,3,7,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.1,13.2/rA:25N2N1CC3CCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s7;s8;s9;s10;s1s11;s2s7;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26025.inp" -scrdir="/scratch/" chk=000090767-Freq.chk nprocshared=8 mem=31GB #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 000090767 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000049 0.015779 0.004482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.043438e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.0963472992 154 360 154 46 46 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 0 160.1311 AuxInfo=1/0/N:5,6,10,11,9,12,4,13,3,7,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.1,13.2/rA:25N2N1CC3CCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s7;s8;s9;s10;s1s11;s2s7;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875370 0.000000 4.341841 3.785698 0.000000 2.840025 3.546423 1.507491 0.000000 5.038358 4.811176 1.555351 2.505384 0.000000 5.040892 4.822748 1.554984 2.506064 2.556436 0.000000 2.440555 2.640316 2.578881 1.373873 3.615017 3.621187 0.000000 1.373546 3.577150 3.945183 2.511774 4.834307 4.839259 1.495311 0.000000 2.442637 3.623160 5.123037 3.801352 6.045928 6.052243 2.544672 1.420100 0.000000 2.833846 4.995235 6.367436 4.952630 7.216034 7.221396 3.825332 2.440906 1.411186 0.000000 2.444469 6.011227 6.621475 5.122708 7.353212 7.356750 4.284402 2.789880 2.434810 1.412651 0.000000 1.358961 5.906964 5.699815 4.198966 6.342052 6.344342 3.691892 2.344787 2.766954 2.425919 1.415835 0.000000 3.740369 1.197132 3.012116 2.445545 4.097153 4.107163 1.443253 2.511125 2.903762 4.314790 5.139810 4.855101 0.000000 4.893592 3.028465 1.107120 2.150446 2.176075 2.176263 2.707662 4.197687 5.152465 6.501136 6.977835 6.238100 2.561634 0.000000 2.411745 4.569120 2.238855 1.100089 2.859238 2.854721 2.098225 2.658283 4.072443 4.989368 4.849139 3.702797 3.414615 3.126972 0.000000 6.111436 5.346749 2.194756 3.465147 1.105376 2.782984 4.544515 5.851959 7.022774 8.241795 8.429438 7.427449 4.814521 2.516715 3.873291 0.000000 5.022433 4.584468 2.210938 2.779090 1.104214 3.526553 3.578821 4.714814 5.801034 6.957417 7.170037 6.269354 3.938726 2.526181 3.208636 1.790890 0.000000 4.912101 5.662809 2.206676 2.767496 1.106197 2.823990 4.020364 5.014607 6.334496 7.367342 7.290985 6.138842 4.802537 3.103672 2.674741 1.789507 1.790485 0.000000 4.915498 5.673364 2.206395 2.768578 2.823484 1.106217 4.026664 5.020235 6.341443 7.373539 7.295453 6.142033 4.811829 3.103807 2.670256 3.152180 3.845865 2.640315 0.000000 5.026207 4.605870 2.210757 2.779941 3.526746 1.104247 3.589451 4.723217 5.812137 6.966628 7.175729 6.272676 3.956924 2.527160 3.201165 3.795603 4.388114 3.846126 1.790396 0.000000 6.113641 5.356733 2.194714 3.465778 2.783722 1.105369 4.549340 5.856002 7.028043 8.246364 8.432523 7.429516 4.822744 2.516751 3.870281 2.552461 3.795839 3.153845 1.789424 1.790734 0.000000 3.424800 2.924343 5.254898 4.139515 6.235444 6.243312 2.771025 2.184947 1.094612 2.184276 3.435002 3.861094 2.544774 5.049550 4.655396 7.120872 5.935668 6.698086 6.706328 5.949865 7.127486 0.000000 3.928776 5.446197 7.293086 5.930042 8.163685 8.169627 4.718212 3.438064 2.178167 1.094939 2.184620 3.429209 4.966659 7.320904 6.045777 9.164941 7.850194 8.378551 8.385310 7.860536 9.170047 2.522145 0.000000 3.421622 7.052811 7.683150 6.178763 8.374497 8.377428 5.377035 3.883225 3.439075 2.192994 1.094113 2.183443 6.217656 8.066335 5.830605 9.460314 8.181193 8.250577 8.254443 8.185753 9.462922 4.359950 2.543395 0.000000 2.084745 6.893606 6.225359 4.775593 6.738402 6.739106 4.525285 3.317575 3.862614 3.430000 2.188667 1.096255 5.794764 6.899883 4.061798 7.818313 6.731882 6.359773 6.361260 6.732307 7.819129 4.956333 4.353755 2.528130 0.000000 C11H12N2 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 0 160.1311 AuxInfo=1/0/N:5,6,10,11,9,12,4,13,3,7,8,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.1,13.2/rA:25N2N1CC3CCC3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s7;s8;s9;s10;s1s11;s2s7;s3;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4205144 0.4490086 0.3689179 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= 26874 LenC2= 4866 LenP2D= 16683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.23D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.911710967129 -534.937904606113 -0.026193638984 -535.023667098947 -0.085762492834 -534.716147624513 0.307519474434 -535.083993153101 -0.367845528588 -535.107943516770 -0.023950363669 -535.108914353290 -0.000970836519 -535.109024365663 -0.000110012373 -535.109036828466 -0.000012462803 -535.109038483469 -0.000001655003 -535.109039118014 -0.000000634545 -535.109039066366 0.000000051648 -535.109039222928 -0.000000156562 -535.109039251609 -0.000000028682 -535.109039272576 -0.000000020966 -535.109039275135 -0.000000002559 -535.109039275333 -0.000000000198 -535.109039275347 -0.000000000014 -535.109039275338 0.000000000008 -535.109039275 19 5.322821893556e+02 -2.634673087833e+03 8.711855119031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 11935 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 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= 6.37D-15 1.28D-09 XBig12= 4.16D+02 1.54D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 1.77D+02 2.88D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 1.86D+00 1.35D-01. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 9.51D-04 2.77D-03. 49 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 1.42D-07 6.19D-05. 9 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 8.97D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 9.97D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.061 -2.424 140.997 0.013 -0.053 71.969 330.601 -20.927 317.508 -0.001 -0.196 106.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.900S 2017-06-20T11:32:57.000+02:00 -14.01785 -14.01013 -9.96569 -9.95203 -9.95155 -9.94962 -9.93587 -9.93036 -9.92773 -9.92685 -9.92132 -9.89370 -9.89367 -0.88052 -0.83972 -0.76853 -0.74281 -0.72824 -0.68347 -0.62242 -0.60612 -0.58704 -0.56176 -0.52797 -0.48642 -0.45710 -0.44282 -0.43077 -0.40971 -0.39215 -0.38413 -0.37207 -0.36903 -0.36556 -0.34559 -0.34245 -0.33266 -0.31304 -0.30864 -0.30397 -0.30216 -0.29257 -0.27673 -0.26449 -0.22120 -0.21705 -0.09805 -0.06664 -0.04508 -0.01826 0.04642 0.08322 0.09016 0.09893 0.09936 0.11703 0.11876 0.12011 0.12256 0.13039 0.14577 0.15228 0.16928 0.17689 0.17713 0.18370 0.18722 0.19377 0.20834 0.21317 0.22968 0.24064 0.24864 0.25214 0.25971 0.26725 0.28553 0.28701 0.28789 0.30154 0.31317 0.32464 0.32793 0.33926 0.34280 0.34867 0.35343 0.36921 0.37054 0.37791 0.37987 0.39502 0.40491 0.40955 0.41644 0.44547 0.44635 0.46439 0.48629 0.50209 0.50441 0.51392 0.51885 0.55331 0.56009 0.58291 0.60417 0.62180 0.63750 0.64162 0.66301 0.66942 0.71710 0.72138 0.78820 0.83118 0.84034 0.87977 0.88258 0.91861 0.93641 0.94255 0.98557 1.00249 1.03481 1.03823 1.07123 1.07686 1.10315 1.10532 1.12601 1.15297 1.16654 1.21741 1.21950 1.26287 1.33611 1.37037 1.39107 1.43460 1.47900 22.29928 22.44489 22.50404 22.53527 22.60422 22.61258 22.62431 22.64199 22.66397 22.72208 22.74688 31.49272 31.52864 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 C C H H H H H H H H H H H H -0.060415 -0.030816 -0.170487 -0.223572 -0.679696 -0.680062 0.271090 0.046492 -0.285102 -0.186417 -0.172257 -0.369794 -0.304143 0.245284 0.292631 0.221487 0.231109 0.211526 0.211400 0.230992 0.221531 0.259313 0.242242 0.234341 0.243322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.060415 -0.030816 0.074797 0.069059 -0.015575 -0.016138 0.271090 0.046492 -0.025788 0.055825 0.062084 -0.126471 -0.304143 0.00000 -5.75301904e-01 -1.08665121e+00 -5.09418405e-04 1.91060738e+02 -2.42379728e+00 1.40997304e+02 1.25096021e-02 -5.27500606e-02 7.19693708e+01 -2.0043 -0.0006 -0.0003 0.0009 8.6062 9.8578 34.3870 53.0843 74.9881 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 34.2887 53.0687 74.9785 99.7040 126.4148 150.6576 211.0597 239.1602 258.6302 291.6330 315.0051 392.3965 403.2271 412.0503 435.4437 479.6589 508.4200 614.9257 651.0919 672.7417 746.8961 754.0177 795.9339 836.8282 904.1267 922.6113 940.7378 949.0854 960.9398 961.8472 967.6069 997.9199 1003.8973 1045.6608 1092.0930 1093.2925 1152.5698 1170.2180 1194.2148 1249.7551 1280.7290 1302.1885 1315.8391 1328.8893 1342.9250 1374.1730 1391.8434 1411.9113 1454.0960 1464.8186 1468.2539 1477.5793 1487.5263 1558.8888 1578.9851 1616.8270 2166.0396 2976.8240 2978.7922 3001.5281 3072.1666 3079.2193 3084.4549 3088.1050 3106.6978 3128.7605 3142.5975 3158.5736 3174.7387 3.0040 4.8824 3.3957 4.0065 9.0898 4.3390 1.0294 1.0858 3.4551 6.1733 3.6250 2.9929 3.2871 3.2142 3.4123 6.8652 3.2810 7.5010 4.8651 7.1418 1.8545 4.8622 2.1263 2.5654 1.3034 1.1833 2.3401 1.2761 1.4934 5.0977 1.5579 2.8713 1.3406 2.2064 1.6053 2.5931 1.9660 1.0851 2.0672 2.1798 1.5320 1.3075 3.3588 2.5831 1.6079 1.1845 1.2169 1.9231 2.3319 1.0495 1.0449 1.0497 1.0590 5.4185 5.7025 7.8928 12.6322 1.0347 1.0351 1.0847 1.1004 1.0995 1.1008 1.1000 1.0888 1.0889 1.0889 1.0944 1.1015 0.0021 0.0081 0.0112 0.0235 0.0856 0.0580 0.0270 0.0366 0.1362 0.3093 0.2119 0.2715 0.3149 0.3215 0.3812 0.9306 0.4997 1.6711 1.2151 1.9044 0.6095 1.6287 0.7936 1.0585 0.6278 0.5934 1.2202 0.6773 0.8125 2.7787 0.8594 1.6847 0.7960 1.4214 1.1281 1.8262 1.5388 0.8755 1.7370 2.0060 1.4805 1.3063 3.4264 2.6876 1.7085 1.3178 1.3889 2.2588 2.9051 1.3268 1.3272 1.3502 1.3806 7.7581 8.3767 12.1565 34.9189 5.4021 5.4116 5.7576 6.1191 6.1421 6.1704 6.1807 6.1918 6.2803 6.3358 6.4331 6.5411 0.2201 5.6785 0.0094 2.0155 5.4018 0.2219 0.0014 0.2115 0.1917 0.5265 1.6689 0.2881 3.9029 0.1760 1.5368 0.8334 5.1829 2.3370 2.8729 7.2885 29.8789 1.9118 53.6676 1.8375 1.3034 3.3856 45.2785 4.8255 3.9339 12.1758 1.9243 5.5087 0.2261 4.7479 1.5182 3.9890 2.8647 2.3787 9.1247 5.3109 0.8194 0.2089 0.6122 4.3860 18.5596 14.0857 2.8279 29.3942 53.0103 8.0831 0.2373 11.3917 15.9433 8.3845 74.1984 35.1092 21.0784 27.0366 41.0208 5.8088 0.7294 70.9496 23.5212 37.6454 0.8241 16.6350 7.0795 14.4637 20.3535 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 -0.09 -0.05 0.22 0.05 0.05 -0.22 0.05 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 -0.11 -0.05 0.21 0.05 -0.08 0.38 -0.05 -0.06 0.23 0.23 0.06 -0.22 0.23 0.08 -0.38 -0.04 0.05 -0.21 0.06 0.00 0.00 0.19 0.00 0.00 0.22 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 0.20 0.00 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 -0.07 0.02 0.13 -0.07 -0.02 -0.13 -0.07 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 -0.23 0.00 0.00 -0.12 0.03 0.12 -0.12 0.05 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