Gaussian 09 GINC-KIMIK2021 CBGUSER 000246498 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:8,7,5,12,11,6,10,9,4,3,2,1/CRV:4.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26143.inp" -scrdir="/scratch/" chk=000246498.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 9 10 4 6 9 10 22 6 7 13 14 15 16 8 17 18 19 20 21 11 12 12 23 24 1.2172 1.2176 1.4055 1.4951 1.4252 1.4133 1.0284 1.5341 1.5344 1.1072 1.1096 1.1117 1.1206 1.5263 1.1089 1.1078 1.0961 1.0964 1.0967 1.4851 1.4816 1.3365 1.0948 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 6 3 3 10 6 6 6 7 7 13 3 3 3 5 5 15 5 5 5 8 8 17 7 7 7 19 19 20 1 1 3 2 2 4 9 9 12 10 10 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 9 9 10 22 22 7 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 3 11 11 4 12 12 12 23 23 11 24 24 115.0405 119.493 119.4135 122.2841 115.2366 119.1329 110.7874 110.7778 109.7871 110.0467 109.8209 105.4889 113.0556 108.7513 106.2082 111.392 110.32 106.7974 111.4174 109.8965 110.1585 109.5785 109.6519 105.9918 111.8334 111.1404 111.6842 107.3452 107.3478 107.2413 118.7631 124.7405 116.2462 117.3661 126.579 115.9576 122.0791 114.3881 123.5271 121.2777 114.9307 123.7912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 9 9 4 4 4 9 9 9 4 4 6 6 3 3 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 1 1 3 3 2 2 4 4 9 9 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 10 22 10 22 5 15 16 5 15 16 1 11 1 11 2 12 2 12 3 15 16 3 15 16 3 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 12 23 12 23 11 24 11 24 10 24 10 24 172.8643 -28.0025 20.3665 179.4996 -68.9485 55.3232 169.937 83.5727 -152.1555 -37.5418 169.6159 -15.8554 18.3201 -167.1512 169.5908 -13.7575 11.2364 -172.1119 178.6906 55.8743 -62.5521 56.2658 -66.5504 175.0232 -59.8415 177.3423 58.9159 -179.8979 58.4494 -57.9722 -57.0483 -178.701 64.8774 58.6541 -62.9986 -179.4202 60.2221 -179.8267 -60.1081 -177.9407 -57.9895 61.729 -61.9963 57.9549 177.6734 -179.3203 -0.1554 6.5177 -174.3175 -179.8391 -0.0571 3.8644 -176.3536 -0.6577 179.5802 -179.7452 0.4927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4339 LenP2D= 15003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.90D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00287 0.00315 0.00366 0.00419 0.00850 0.01204 0.01300 0.01624 0.01900 0.02162 0.03546 0.03597 0.03998 0.04164 0.04205 0.04811 0.04839 0.05322 0.05520 0.05553 0.08054 0.08303 0.09662 0.12015 0.12174 0.12548 0.15703 0.15982 0.16000 0.16004 0.16015 0.16394 0.21558 0.21911 0.22062 0.22303 0.23682 0.24481 0.24722 0.25210 0.26883 0.29034 0.29184 0.29993 0.31713 0.32393 0.32635 0.32717 0.32834 0.32880 0.33074 0.33543 0.34063 0.34095 0.34241 0.34301 0.34429 0.34940 0.39851 0.41929 0.43297 0.44549 0.57870 0.82552 0.96698 RFO step: Lambda=-1.23146008D-08. 1 2 0.00038657 0.00000010 0.00000018 0.00000017 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 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 D53 D54 D55 D56 D57 2.40663 2.40052 2.66748 2.78957 2.65786 2.64737 1.93394 2.92304 2.92094 2.09649 2.09087 2.09533 2.08455 2.91716 2.09464 2.09664 2.09032 2.08801 2.08953 2.79288 2.79017 2.58652 2.06772 2.06710 2.03913 2.11750 2.12346 2.18959 2.02690 2.06606 1.94620 1.92555 1.89755 1.91040 1.91607 1.86632 1.97854 1.89657 1.84002 1.93417 1.91934 1.89118 1.96173 1.90615 1.91278 1.91098 1.91119 1.85811 1.94018 1.94154 1.93671 1.88131 1.88002 1.88144 2.11153 2.17081 2.00085 2.10427 2.19731 1.98159 2.14989 2.00366 2.12958 2.12627 2.02132 2.13559 3.09248 -0.08826 0.03397 3.13642 -1.33332 0.82533 2.84955 1.72488 -2.39965 -0.37543 3.10115 -0.04037 0.04667 -3.09484 3.12572 -0.01232 0.02407 -3.11397 3.13783 0.99989 -1.09066 1.01102 -1.12692 3.06571 -1.03043 3.11481 1.02426 3.13126 1.00679 -1.02252 -1.01637 -3.14085 1.11303 1.02717 -1.09731 -3.12661 1.05091 -3.13554 -1.04097 -3.11055 -1.01381 1.08076 -1.07940 1.01734 3.11191 -3.11016 0.02085 0.03135 -3.12083 -3.13580 0.00147 0.00202 3.13929 -0.01275 3.13345 3.14018 0.00320 -0.00001 -0.00005 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00010 -0.00009 -0.00004 -0.00005 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00004 -0.00005 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00005 0.00005 -0.00005 0.00001 0.00003 0.00000 -0.00005 -0.00005 0.00006 0.00007 -0.00004 0.00006 -0.00011 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00004 0.00007 -0.00007 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00012 0.00014 0.00001 -0.00013 0.00012 -0.00039 -0.00096 -0.00038 -0.00094 -0.00001 -0.00005 -0.00011 -0.00002 -0.00006 -0.00011 0.00027 0.00048 0.00028 0.00049 -0.00009 -0.00004 0.00049 0.00054 -0.00012 -0.00014 -0.00002 -0.00016 -0.00018 -0.00006 -0.00008 -0.00010 0.00002 0.00018 0.00014 0.00018 0.00018 0.00014 0.00017 0.00013 0.00010 0.00013 0.00002 0.00001 0.00001 0.00005 0.00004 0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00020 -0.00023 0.00037 0.00028 0.00032 0.00023 -0.00020 -0.00010 -0.00018 -0.00008 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00000 -0.00016 -0.00006 0.00001 0.00004 0.00005 0.00006 0.00010 0.00010 0.00006 0.00005 0.00000 -0.00001 0.00006 0.00016 -0.00004 0.00006 -0.00001 -0.00006 -0.00007 -0.00003 -0.00007 -0.00009 0.00000 -0.00005 -0.00006 -0.00006 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00007 -0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00009 -0.00008 -0.00004 -0.00009 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00004 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00008 0.00007 -0.00008 -0.00002 0.00005 0.00001 -0.00004 -0.00004 0.00009 0.00002 -0.00004 0.00006 -0.00009 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00003 0.00006 -0.00006 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00013 0.00014 0.00000 -0.00013 0.00013 -0.00049 -0.00096 -0.00053 -0.00100 0.00000 -0.00001 -0.00006 0.00005 0.00004 -0.00001 0.00033 0.00053 0.00028 0.00048 -0.00003 0.00012 0.00045 0.00059 -0.00013 -0.00019 -0.00009 -0.00019 -0.00025 -0.00015 -0.00009 -0.00015 -0.00005 0.00012 0.00008 0.00012 0.00010 0.00006 0.00010 0.00009 0.00004 0.00009 0.00002 0.00002 0.00002 0.00006 0.00006 0.00007 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00017 -0.00019 0.00041 0.00030 0.00025 0.00014 -0.00023 -0.00011 -0.00020 -0.00008 2.40661 2.40043 2.66740 2.78953 2.65777 2.64743 1.93393 2.92303 2.92093 2.09648 2.09088 2.09536 2.08454 2.91714 2.09464 2.09665 2.09032 2.08801 2.08953 2.79296 2.79021 2.58648 2.06772 2.06711 2.03915 2.11754 2.12341 2.18961 2.02694 2.06598 1.94628 1.92548 1.89753 1.91044 1.91608 1.86628 1.97850 1.89666 1.84004 1.93413 1.91940 1.89109 1.96175 1.90617 1.91278 1.91100 1.91118 1.85807 1.94018 1.94158 1.93675 1.88129 1.88000 1.88141 2.11158 2.17075 2.00085 2.10431 2.19731 1.98156 2.14988 2.00352 2.12973 2.12627 2.02119 2.13572 3.09199 -0.08922 0.03344 3.13542 -1.33332 0.82533 2.84949 1.72493 -2.39961 -0.37544 3.10147 -0.03984 0.04695 -3.09436 3.12570 -0.01220 0.02452 -3.11338 3.13770 0.99970 -1.09075 1.01084 -1.12717 3.06557 -1.03051 3.11466 1.02422 3.13138 1.00686 -1.02240 -1.01627 -3.14079 1.11314 1.02725 -1.09727 -3.12653 1.05092 -3.13552 -1.04095 -3.11049 -1.01375 1.08083 -1.07939 1.01735 3.11192 -3.11012 0.02086 0.03118 -3.12102 -3.13540 0.00177 0.00227 3.13943 -0.01297 3.13334 3.13998 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.001988 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878384e-08 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 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 9 10 4 6 9 10 22 6 7 13 14 15 16 8 17 18 19 20 21 11 12 12 23 24 1.2735 1.2703 1.4116 1.4762 1.4065 1.4009 1.0234 1.5468 1.5457 1.1094 1.1064 1.1088 1.1031 1.5437 1.1084 1.1095 1.1062 1.1049 1.1057 1.4779 1.4765 1.3687 1.0942 1.0939 -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 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 4 4 6 3 3 10 6 6 6 7 7 13 3 3 3 5 5 15 5 5 5 8 8 17 7 7 7 19 19 20 1 1 3 2 2 4 9 9 12 10 10 11 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 9 9 4 4 4 9 9 9 4 4 6 6 3 3 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 1 1 3 3 2 2 4 4 9 9 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 10 22 10 22 5 15 16 5 15 16 1 11 1 11 2 12 2 12 3 15 16 3 15 16 3 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 12 23 12 23 11 24 11 24 10 24 10 177.186 -5.0569 1.9465 179.7037 -76.3938 47.288 163.2673 98.8283 -137.49 -21.5106 177.6826 -2.3128 2.6741 -177.3213 179.0907 -0.7061 1.3792 -178.4175 179.7847 57.2895 -62.4903 57.9274 -64.5677 175.6525 -59.0392 178.4656 58.6858 179.4082 57.6846 -58.5859 -58.2337 -179.9574 63.7722 58.8524 -62.8713 -179.1417 60.2125 -179.6533 -59.6431 -178.2215 -58.0873 61.9229 -61.8451 58.2891 178.2992 -178.1989 1.1944 1.7963 -178.8105 -179.6682 0.0841 0.1157 179.8681 -0.7304 179.5335 179.9192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:8,7,5,12,11,6,10,9,4,3,2,1/CRV:4.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323238 0.000000 2.276422 3.539414 0.000000 3.536754 2.249883 1.405548 0.000000 3.498357 5.162614 2.526922 3.092457 0.000000 2.780656 4.694258 1.495123 2.447425 1.534093 0.000000 4.616142 6.531820 3.872208 4.469144 1.534380 2.525580 0.000000 5.677538 7.331886 5.054659 5.474727 2.528657 3.885989 1.526263 0.000000 1.217192 4.108753 1.425167 2.445205 3.310288 2.521786 4.670127 5.730843 0.000000 4.110736 1.217618 2.468780 1.413273 4.353005 3.778417 5.800690 6.692190 2.894590 0.000000 2.397393 3.593270 2.471595 2.798288 4.507728 3.845045 5.971343 6.904283 1.485145 2.457215 0.000000 3.590579 2.414138 2.832286 2.454728 4.902481 4.299118 6.415218 7.293736 2.469902 1.481642 1.336549 0.000000 4.180547 4.577167 2.773890 2.800594 1.107163 2.187307 2.178253 2.756799 3.701757 3.967752 4.633329 4.735969 0.000000 3.087879 5.459906 2.786707 3.490860 1.109616 2.176512 2.177198 2.766988 3.080280 4.541155 4.211351 4.784163 1.764431 0.000000 3.737477 4.785462 2.130679 2.682187 2.198484 1.111670 2.762979 4.191686 3.387493 4.063931 4.594362 4.846838 2.594214 3.111408 0.000000 2.389794 5.583408 2.103921 3.354340 2.191614 1.120607 2.803995 4.214382 2.621043 4.566364 4.087157 4.817438 3.115630 2.519189 1.792088 0.000000 4.434661 7.215475 4.164869 5.037050 2.177626 2.759022 1.108893 2.166426 4.762635 6.365938 6.173782 6.811115 3.096353 2.534475 3.074211 2.572274 0.000000 5.254082 6.574218 4.152856 4.584404 2.180192 2.758830 1.107843 2.166583 5.186595 5.971685 6.471749 6.780412 2.552457 3.097986 2.530921 3.147726 1.770269 0.000000 6.164499 6.982030 5.227086 5.362910 2.802360 4.221762 2.185279 1.096150 6.013462 6.499796 7.039803 7.237312 2.575882 3.136155 4.437600 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85926 0.96868 0.84063 1.20252 1.12589 1.08879 0.36788 0.27237 0.38236 1.13243 0.85925 0.96976 0.83802 1.22295 1.10220 1.08867 0.40054 0.23838 0.38607 1.15934 0.83088 0.83611 0.72691 0.98319 0.88968 1.14882 0.14881 0.01326 0.35465 1.15926 0.83102 0.83651 0.73803 1.02088 0.90093 1.14970 0.18317 0.12347 0.40677 1.17428 0.81425 0.72691 0.59921 0.86550 0.92733 0.87520 0.04388 0.18883 0.11154 1.17434 0.81418 0.73336 0.66270 0.73933 0.97490 0.91112 0.03917 0.25627 0.13108 1.17428 0.81430 0.72389 0.60623 0.85603 0.92047 0.88757 0.05899 0.18253 0.11758 1.17422 0.81435 0.72590 0.67802 0.90815 0.92337 0.88938 0.19732 0.22678 0.16600 1.17443 0.81412 0.79317 0.20791 0.89615 0.84151 0.80076 0.07094 0.05569 0.13569 1.17445 0.81412 0.79423 0.20255 0.81983 0.91790 0.79477 0.05551 0.10284 0.14680 1.17441 0.81403 0.76236 0.53146 0.86939 0.96951 0.77503 0.07598 0.08333 0.20274 1.17441 0.81406 0.76369 0.51656 0.92617 0.91112 0.77999 0.16959 -0.02195 0.20980 0.51309 0.28374 0.51061 0.25948 0.51183 0.26771 0.49896 0.23251 0.51305 0.27927 0.51445 0.29274 0.51448 0.27028 0.51458 0.26146 0.51388 0.26576 0.48518 0.17870 0.50771 0.22910 0.50775 0.22941 -2.3392 -0.4599 0.5004 2.4359 -68.6117 -85.0628 -69.9977 12.6027 -2.6866 -5.1979 5.9457 -10.5054 4.5597 12.6027 -2.6866 -5.1979 30.6824 0.1492 2.0315 -6.5980 39.1148 -4.8589 12.9839 1.3684 1.5656 -6.2500 -2538.2884 -819.6593 -245.9428 64.9172 -32.0229 55.8493 -54.2023 2.9057 -28.4388 -608.6690 -469.4795 -152.0513 -27.3298 4.9631 -10.5897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:8,7,5,12,11,6,10,9,4,3,2,1/CRV:4.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496950 0.000000 2.333271 3.639472 0.000000 3.618579 2.320825 1.411571 0.000000 3.691694 5.310463 2.526377 3.193182 0.000000 2.842269 4.774512 1.476177 2.460247 1.546807 0.000000 4.774152 6.682542 3.884073 4.570007 1.545695 2.556370 0.000000 5.909012 7.543313 5.092577 5.634110 2.567215 3.938431 1.543692 0.000000 1.273535 4.224682 1.406479 2.456621 3.459497 2.517365 4.790332 5.934176 0.000000 4.229286 1.270301 2.499850 1.400928 4.465545 3.794103 5.908789 6.873133 2.956264 0.000000 2.435521 3.669678 2.428113 2.760404 4.664315 3.818586 6.104952 7.151841 1.477931 2.486943 0.000000 3.674723 2.448082 2.816765 2.407214 5.051562 4.288831 6.550131 7.536553 2.504359 1.476494 1.368728 0.000000 4.405068 4.747037 2.785591 2.936652 1.109413 2.194446 2.182294 2.797615 3.888178 4.114747 4.844357 4.937050 0.000000 3.334267 5.622637 2.767683 3.592070 1.106443 2.171512 2.184274 2.806393 3.285600 4.679699 4.444160 4.994150 1.780455 0.000000 3.741339 4.808645 2.110977 2.643317 2.200283 1.108801 2.796346 4.243952 3.315458 4.012236 4.481883 4.749155 2.577192 3.100858 0.000000 2.367888 5.635367 2.064498 3.327930 2.185162 1.103098 2.822597 4.249251 2.546540 4.548938 3.999305 4.759874 3.104712 2.497211 1.793506 0.000000 4.536478 7.339777 4.156649 5.101190 2.178421 2.773933 1.108434 2.180243 4.832906 6.440153 6.253345 6.898568 3.094859 2.531162 3.099539 2.585907 0.000000 5.368349 6.694911 4.166301 4.663096 2.184121 2.787515 1.109495 2.181184 5.258245 6.043037 6.542205 6.857229 2.540119 3.099548 2.568171 3.168725 1.776686 0.000000 6.419735 7.204062 5.270661 5.538877 2.837770 4.273180 2.199899 1.106151 6.238807 6.698317 7.318249 7.509257 2.614795 3.175646 4.484125 4.820992 3.108076 2.547920 0.000000 6.746689 8.533245 6.021001 6.595984 3.530216 4.750972 2.199957 1.104926 6.865537 7.878488 8.143424 8.563260 3.814526 3.819417 4.921843 4.939929 2.523624 2.525605 1.786427 0.000000 5.734573 7.806870 5.259158 5.910816 2.830074 4.260546 2.197068 1.105731 5.878921 7.057055 7.056003 7.543566 3.156437 2.617292 4.806384 4.453790 2.544531 3.107015 1.786238 1.786173 0.000000 4.406315 2.540781 2.076637 1.023397 3.103635 2.561709 4.292904 5.311784 3.349897 2.091105 3.782949 3.348906 2.633292 3.756285 2.403017 3.582713 4.969841 4.187159 5.094462 6.216288 5.755104 0.000000 2.656737 4.595677 3.395146 3.853717 5.501284 4.681751 6.896205 7.912029 2.176745 3.493026 1.094190 2.158391 5.776335 5.136273 5.407795 4.670836 6.927804 7.412731 8.152838 8.889267 7.708392 4.875675 0.000000 4.590800 2.697978 3.910188 3.385290 6.100237 5.381124 7.613212 8.546262 3.507704 2.187034 2.161639 1.093865 5.918493 5.998699 5.812201 5.842070 7.979810 7.920038 8.466960 9.590317 8.519617 4.245235 2.534307 0.000000 1.5037011 0.4944482 0.3970506 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= 141 141 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4319 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -570.846497400373 -570.863808357106 -0.017310956733 -571.074672348916 -0.210863991810 -569.967183339050 1.107489009867 -571.150006073567 -1.182822734517 -571.155470330029 -0.005464256463 -571.220522381531 -0.065052051502 -571.243185343442 -0.022662961911 -571.243925220730 -0.000739877288 -571.244086344084 -0.000161123354 -571.244094735307 -0.000008391223 -571.244096060373 -0.000001325066 -571.244172383351 -0.000076322978 -571.244172095578 0.000000287773 -571.244172490504 -0.000000394926 -571.244172531739 -0.000000041234 -571.244172586561 -0.000000054822 -571.244172587510 -0.000000000949 -571.244172587660 -0.000000000150 -571.244172587679 -0.000000000019 -571.244172587678 0.000000000001 -571.244172588 21 5.690381188648e+02 -2.723552401877e+03 8.880125572228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.20295259e-01 -1.80951402e-01 1.96884745e-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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.037274233 0.069410547 0.004062413 0.041038967 -0.065949139 -0.009280604 -0.010188306 0.004874329 -0.006191336 0.006914400 0.006821851 0.002295313 0.001442120 0.001531188 -0.003474840 0.007036922 0.011990537 0.008335217 -0.000521715 0.001404295 0.002911573 -0.006232804 -0.000566889 -0.001384130 0.030071183 -0.056111920 0.005562946 -0.036842786 0.042407614 0.005329616 -0.017631196 0.023209509 0.004312868 0.012015104 -0.027125750 -0.001899601 0.000152201 -0.002108147 0.001410990 -0.000158332 0.000595802 0.002827629 0.001849092 -0.000205740 -0.002441114 0.003932352 -0.008933185 -0.005472975 0.000912512 0.000293048 -0.000330040 0.000643012 -0.001143779 0.000538238 0.002417757 -0.005724382 -0.002138604 -0.005900949 -0.000529145 0.001359039 0.001169464 0.004718863 -0.003628451 0.004997594 0.001196492 -0.002716666 -0.000031494 -0.000351985 -0.000247836 0.000189134 0.000295983 0.000260351 0.069410547 0.017584477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.257667966493 -571.257718279721 -0.000050313228 -571.257718194697 0.000000085024 -571.257718294668 -0.000000099971 -571.257718409181 -0.000000114513 -571.257718428755 -0.000000019574 -571.257718429830 -0.000000001075 -571.257718429884 -0.000000000054 -571.257718429904 -0.000000000020 -571.257718429907 -0.000000000003 -571.257718430 10 5.685576632037e+02 -2.705226979796e+03 8.790414129748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.746249 -18.744098 -14.098248 -14.090977 -10.022975 -10.019224 -9.960583 -9.947448 -9.946564 -9.916025 -9.910550 -9.894243 -0.994348 -0.954594 -0.926387 -0.801882 -0.765105 -0.734562 -0.679820 -0.627353 -0.619618 -0.589682 -0.541470 -0.532558 -0.485437 -0.465844 -0.443455 -0.438394 -0.432188 -0.394485 -0.390981 -0.378580 -0.365783 -0.363256 -0.356171 -0.352354 -0.332986 -0.325382 -0.309868 -0.301000 -0.297273 -0.260421 -0.222500 -0.220246 -0.197811 -0.110117 -0.030779 0.029404 0.043331 0.054305 0.069219 0.072227 0.100311 0.107360 0.108448 0.131549 0.132814 0.140126 0.141816 0.150356 0.162365 0.164708 0.167687 0.187842 0.192890 0.206848 0.213082 0.216720 0.235958 0.239129 0.245666 0.263628 0.271289 0.275212 0.290464 0.302470 0.313450 0.321191 0.322932 0.336357 0.351282 0.352905 0.355338 0.378003 0.387690 0.393725 0.410886 0.416647 0.428089 0.449324 0.464662 0.474109 0.480876 0.497736 0.500307 0.582341 0.591499 0.618769 0.645353 0.670716 0.689953 0.744781 0.764808 0.774017 0.794417 0.814680 0.824927 0.836314 0.848156 0.853436 0.908205 0.925894 0.939293 0.954183 0.976068 0.998476 1.022499 1.048592 1.072931 1.098517 1.123549 1.126566 1.148320 1.165109 1.217552 1.272174 1.310777 1.330886 1.426934 1.506474 1.662781 1.724564 22.275775 22.471335 22.477255 22.521424 22.566588 22.625577 22.647326 22.669177 31.406886 31.462147 41.540163 41.573360 29.117848 29.117776 22.046180 22.045384 15.957540 15.957319 15.957582 15.953991 15.954897 15.957844 15.958991 15.957647 2.052050 2.517486 2.549365 2.082780 1.673931 1.472394 1.542664 1.656978 1.595542 1.660518 1.292077 1.473789 1.535157 1.592264 1.070859 1.187452 1.231901 1.146920 1.115021 1.891017 1.346760 1.941567 1.812564 1.767643 1.217999 1.345416 1.171052 1.289073 1.293414 1.757268 2.367930 2.403907 2.241075 1.779189 2.191957 1.497356 2.652160 2.086754 1.313006 1.158558 1.491179 1.070208 1.150219 1.341813 1.771551 1.327999 1.254594 1.494685 1.079569 1.057385 1.069687 1.209187 1.466795 1.421274 1.680081 1.273698 1.551364 1.669545 1.431211 1.315889 1.855754 1.484926 1.539526 1.851970 2.271978 1.408550 1.382982 1.843673 1.657579 2.076276 1.857301 1.810471 1.735891 1.749173 2.126366 1.908906 2.208526 1.973239 2.257013 2.501656 2.508362 2.074349 3.210227 2.302772 2.471445 2.215201 2.322381 2.359343 2.422309 2.348762 2.629771 2.678726 2.661664 2.781263 2.503624 2.835198 2.687322 2.804285 3.045703 3.071895 2.921946 3.031329 2.954502 2.722791 2.717637 2.758263 2.587858 2.576754 2.638517 2.585151 2.729525 2.622035 2.903340 2.934165 3.090872 2.898407 3.680185 3.366291 5.147388 5.242345 57.414026 57.405806 57.412726 57.387173 57.405441 57.389629 57.372495 57.391162 80.094157 80.052069 105.845303 105.841072 5.685576632037D+02 PT1315.500S 2018-01-25T15:11:21.000+01:00 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.240804 -0.238262 -0.091648 -0.349722 -0.326932 -0.436466 -0.341874 -0.703487 0.209630 0.176995 -0.258240 -0.243442 0.203171 0.229905 0.220454 0.268527 0.207681 0.192815 0.215236 0.223954 0.220363 0.336123 0.263190 0.262837 0.00000 -10.01922 -9.96058 -9.94745 -9.94656 -9.91603 -9.91055 -9.89424 -0.99435 -0.95459 -0.92639 -0.80188 -0.76510 -0.73456 -0.67982 -0.62735 -0.61962 -0.58968 -0.54147 -0.53256 -0.48544 -0.46584 -0.44346 -0.43839 -0.43219 -0.39449 -0.39098 -0.37858 -0.36578 -0.36326 -0.35617 -0.35235 -0.33299 -0.32538 -0.30987 -0.30100 -0.29727 -0.26042 -0.22250 -0.22025 -0.19781 -0.11012 -0.03078 0.02940 0.04333 0.05431 0.06922 0.07223 0.10031 0.10736 0.10845 0.13155 0.13281 0.14013 0.14182 0.15036 0.16237 0.16471 0.16769 0.18784 0.19289 0.20685 0.21308 0.21672 0.23596 0.23913 0.24567 0.26363 0.27129 0.27521 0.29046 0.30247 0.31345 0.32119 0.32293 0.33636 0.35128 0.35290 0.35534 0.37800 0.38769 0.39373 0.41089 0.41665 0.42809 0.44932 0.46466 0.47411 0.48088 0.49774 0.50031 0.58234 0.59150 0.61877 0.64535 0.67072 0.68995 0.74478 0.76481 0.77402 0.79442 0.81468 0.82493 0.83631 0.84816 0.85344 0.90821 0.92589 0.93929 0.95418 0.97607 0.99848 1.02250 1.04859 1.07293 1.09852 1.12355 1.12657 1.14832 1.16511 1.21755 1.27217 1.31078 1.33089 1.42693 1.50647 1.66278 1.72456 22.27577 22.47133 22.47725 22.52142 22.56659 22.62558 22.64733 22.66918 31.40689 31.46215 41.54016 41.57336 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 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 -18.74625 -18.74410 -14.09825 -14.09098 -10.02297 -10.01922 -9.96058 -9.94745 -9.94656 -9.91603 -9.91055 -9.89424 -0.99435 -0.95459 -0.92639 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13253 0.85917 0.97272 0.86470 1.21783 1.07947 1.07515 0.39722 0.28497 0.39998 1.13254 0.85916 0.97427 0.86197 1.21720 1.07679 1.07543 0.42025 0.26157 0.39703 1.15927 0.83098 0.83189 0.70171 0.97914 0.89515 1.16685 0.11686 0.01279 0.37269 1.15922 0.83107 0.83395 0.72565 1.00358 0.90266 1.17392 0.16234 0.12351 0.42331 1.17430 0.81425 0.72713 0.60608 0.85788 0.92301 0.87616 0.04827 0.18102 0.12110 1.17431 0.81419 0.73378 0.65323 0.74818 0.98791 0.90556 0.02684 0.24750 0.13220 1.17430 0.81431 0.72387 0.61100 0.84800 0.92028 0.88476 0.05582 0.18032 0.12536 1.17425 0.81437 0.72464 0.68837 0.89820 0.91702 0.88695 0.18932 0.22333 0.17361 1.17447 0.81418 0.79061 0.21013 0.89487 0.82913 0.79347 0.07171 0.05879 0.16171 1.17449 0.81417 0.79175 0.20579 0.81911 0.91013 0.78040 0.05869 0.09340 0.15821 1.17444 0.81406 0.76296 0.53648 0.88133 0.96443 0.75304 0.06525 0.08072 0.20963 1.17444 0.81409 0.76425 0.52904 0.93568 0.90247 0.76233 0.16504 -0.02795 0.22047 0.51288 0.29587 0.51119 0.26010 0.51231 0.26409 0.50412 0.22247 0.51304 0.27899 0.51370 0.29336 0.51057 0.27799 0.51081 0.26708 0.51030 0.27183 0.48592 0.17281 0.50750 0.23056 0.50758 0.23005 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.283749 -0.276227 -0.067314 -0.339214 -0.329194 -0.423699 -0.338005 -0.690064 0.200930 0.193860 -0.242349 -0.239870 0.191249 0.228713 0.223606 0.273414 0.207974 0.192945 0.211449 0.222113 0.217869 0.341263 0.261933 0.262368 0.00000 -1.08587045e+00 -2.66579048e-01 2.39448832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7600 -0.6776 0.6086 2.9064 -68.6612 -87.4165 -71.0198 13.5945 -1.8571 -4.6102 7.0380 -11.7173 4.6794 13.5945 -1.8571 -4.6102 23.9837 -4.7687 4.0914 -11.8088 43.4354 -2.5245 10.1282 1.4233 1.6055 -6.1537 -2664.6098 -886.7425 -212.1199 75.7252 -35.1690 54.6432 -62.4478 -2.0014 -37.0196 -646.7246 -495.6917 -158.4375 -31.9857 4.8586 -13.7461 0 -571.2577184 4.597E-9 1.679E-5 5.2325495,-8.7115395,3.4789901,10.1071563,-1.3807067,-3.4275651 C01 [X(C8H12N2O2)] -1.0858705 -0.266579 0.2394488 @ 0.000011660 -0.000005963 -0.000006743 -0.000019938 0.000049213 0.000013741 0.000017571 -0.000001664 -0.000022439 -0.000033573 0.000031029 0.000018487 -0.000007825 -0.000002478 0.000009025 0.000017175 0.000011508 -0.000019955 0.000002436 0.000001637 -0.000012070 0.000004843 0.000000317 0.000005613 -0.000043144 -0.000009233 0.000019952 0.000035173 -0.000074251 -0.000009082 0.000030115 -0.000019935 -0.000014518 -0.000007143 0.000029067 0.000006829 0.000005849 0.000002035 0.000002207 0.000003090 -0.000003317 -0.000003043 -0.000008643 0.000004184 0.000007597 0.000000771 -0.000000811 -0.000000229 -0.000001543 0.000001378 -0.000001231 -0.000002372 0.000004600 0.000002515 -0.000000833 -0.000001969 0.000000528 -0.000002656 -0.000000736 -0.000005612 -0.000001100 -0.000005103 -0.000004616 0.000011505 0.000003094 0.000009315 -0.000010722 0.000003876 0.000002675 -0.000000695 -0.000016478 0.000001053 156.09779999999995 AuxInfo=1/0/N:8,7,5,12,11,6,10,9,4,3,2,1/CRV:4.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246498 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:8,7,5,12,11,6,10,9,4,3,2,1/CRV:4.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26789.inp" -scrdir="/scratch/" chk=000246498-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 000246498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000140 0.000042 0.063818 0.024918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.001393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.3701959119 144 336 144 45 45 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 24 24 24 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 0 156.09779999999995 AuxInfo=1/0/N:8,7,5,12,11,6,10,9,4,3,2,1/CRV:4.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496950 0.000000 2.333272 3.639472 0.000000 3.618579 2.320825 1.411570 0.000000 3.691694 5.310463 2.526376 3.193182 0.000000 2.842269 4.774511 1.476177 2.460246 1.546807 0.000000 4.774152 6.682542 3.884073 4.570007 1.545695 2.556370 0.000000 5.909012 7.543313 5.092577 5.634110 2.567216 3.938431 1.543692 0.000000 1.273536 4.224682 1.406479 2.456621 3.459497 2.517365 4.790332 5.934176 0.000000 4.229286 1.270300 2.499850 1.400928 4.465545 3.794102 5.908790 6.873133 2.956263 0.000000 2.435521 3.669677 2.428113 2.760404 4.664314 3.818586 6.104952 7.151841 1.477931 2.486942 0.000000 3.674724 2.448081 2.816765 2.407214 5.051562 4.288831 6.550132 7.536553 2.504359 1.476494 1.368729 0.000000 4.405068 4.747037 2.785590 2.936651 1.109413 2.194445 2.182295 2.797615 3.888178 4.114747 4.844356 4.937050 0.000000 3.334267 5.622636 2.767683 3.592069 1.106442 2.171511 2.184274 2.806393 3.285600 4.679698 4.444159 4.994151 1.780454 0.000000 3.741339 4.808645 2.110977 2.643316 2.200283 1.108802 2.796347 4.243952 3.315458 4.012236 4.481883 4.749156 2.577192 3.100858 0.000000 2.367888 5.635366 2.064497 3.327929 2.185161 1.103098 2.822597 4.249251 2.546540 4.548937 3.999305 4.759875 3.104712 2.497211 1.793506 0.000000 4.536478 7.339776 4.156649 5.101190 2.178420 2.773933 1.108434 2.180243 4.832906 6.440152 6.253344 6.898568 3.094858 2.531161 3.099539 2.585907 0.000000 5.368349 6.694910 4.166301 4.663095 2.184121 2.787515 1.109496 2.181184 5.258245 6.043037 6.542205 6.857229 2.540119 3.099547 2.568171 3.168725 1.776686 0.000000 6.419735 7.204061 5.270660 5.538877 2.837770 4.273180 2.199899 1.106151 6.238807 6.698317 7.318248 7.509257 2.614794 3.175646 4.484126 4.820992 3.108076 2.547920 0.000000 6.746689 8.533245 6.021000 6.595983 3.530216 4.750971 2.199956 1.104926 6.865537 7.878487 8.143423 8.563260 3.814525 3.819416 4.921842 4.939928 2.523624 2.525605 1.786427 0.000000 5.734573 7.806869 5.259158 5.910816 2.830073 4.260546 2.197067 1.105731 5.878921 7.057055 7.056003 7.543567 3.156437 2.617292 4.806384 4.453790 2.544530 3.107015 1.786238 1.786173 0.000000 4.406315 2.540781 2.076636 1.023396 3.103635 2.561709 4.292904 5.311784 3.349896 2.091105 3.782948 3.348906 2.633292 3.756285 2.403018 3.582712 4.969841 4.187159 5.094461 6.216287 5.755104 0.000000 2.656737 4.595677 3.395147 3.853717 5.501284 4.681751 6.896206 7.912029 2.176744 3.493026 1.094190 2.158392 5.776335 5.136273 5.407795 4.670836 6.927804 7.412731 8.152838 8.889267 7.708392 4.875675 0.000000 4.590800 2.697979 3.910187 3.385291 6.100237 5.381123 7.613212 8.546262 3.507703 2.187034 2.161638 1.093864 5.918493 5.998699 5.812200 5.842070 7.979809 7.920037 8.466960 9.590317 8.519616 4.245235 2.534306 0.000000 C8H12N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:8,7,5,12,11,6,10,9,4,3,2,1/CRV:4.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1NNCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5037012 0.4944482 0.3970506 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= 4656 NPrTT= 23724 LenC2= 4319 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -570.833892355791 -570.771498325309 0.062394030482 -571.088475404172 -0.316977078863 -569.400612996837 1.687862407335 -571.094848129974 -1.694235133137 -571.171908909680 -0.077060779707 -571.248498792994 -0.076589883313 -571.256540174295 -0.008041381302 -571.257376667947 -0.000836493652 -571.257707738115 -0.000331070168 -571.257717225067 -0.000009486952 -571.257718540490 -0.000001315423 -571.257758113128 -0.000039572638 -571.257758089650 0.000000023478 -571.257758231695 -0.000000142045 -571.257758252132 -0.000000020437 -571.257758276237 -0.000000024105 -571.257758278410 -0.000000002173 -571.257758278578 -0.000000000168 -571.257758278595 -0.000000000017 -571.257758278606 -0.000000000011 -571.257758279 21 5.685575067789e+02 -2.705226737280e+03 8.790412763107e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.92D+02 9.62D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 1.29D+02 2.83D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 7.66D-01 1.07D-01. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 3.95D-04 2.12D-03. 42 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 3.85D-08 2.12D-05. 6 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 2.20D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 3.99D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.606 -10.382 120.300 -11.037 -3.722 68.866 215.944 -51.619 285.095 -30.383 -12.737 111.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.600S 2018-01-25T15:14:59.000+01:00 -18.74625 -18.74410 -14.09825 -14.09098 -10.02298 -10.01923 -9.96058 -9.94746 -9.94657 -9.91602 -9.91055 -9.89424 -0.99435 -0.95460 -0.92639 -0.80188 -0.76511 -0.73456 -0.67982 -0.62735 -0.61962 -0.58968 -0.54147 -0.53256 -0.48544 -0.46585 -0.44346 -0.43840 -0.43219 -0.39448 -0.39098 -0.37858 -0.36578 -0.36326 -0.35617 -0.35236 -0.33299 -0.32538 -0.30987 -0.30100 -0.29727 -0.26043 -0.22250 -0.22025 -0.19781 -0.11012 -0.03078 0.02940 0.04333 0.05430 0.06922 0.07223 0.10030 0.10736 0.10844 0.13155 0.13281 0.14013 0.14182 0.15036 0.16237 0.16471 0.16768 0.18784 0.19288 0.20685 0.21307 0.21671 0.23595 0.23913 0.24562 0.26363 0.27127 0.27522 0.29046 0.30246 0.31345 0.32119 0.32292 0.33636 0.35128 0.35290 0.35534 0.37798 0.38770 0.39371 0.41089 0.41666 0.42807 0.44932 0.46466 0.47409 0.48086 0.49773 0.50031 0.58236 0.59152 0.61875 0.64535 0.67071 0.68997 0.74477 0.76482 0.77402 0.79442 0.81468 0.82493 0.83632 0.84816 0.85343 0.90821 0.92589 0.93929 0.95418 0.97605 0.99847 1.02250 1.04859 1.07293 1.09852 1.12352 1.12656 1.14831 1.16510 1.21755 1.27217 1.31077 1.33089 1.42693 1.50648 1.66277 1.72456 22.27577 22.47133 22.47725 22.52141 22.56658 22.62557 22.64732 22.66917 31.40689 31.46215 41.54016 41.57336 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 O O N N C C C C C C C C H H H H H H H H H H H H -0.283735 -0.276214 -0.067247 -0.339169 -0.329131 -0.423801 -0.338111 -0.690012 0.200856 0.193797 -0.242394 -0.239837 0.191247 0.228715 0.223641 0.273427 0.207997 0.192969 0.211441 0.222108 0.217864 0.341263 0.261962 0.262364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.283735 -0.276214 -0.067247 0.002094 0.090831 0.073267 0.062855 -0.038599 0.200856 0.193797 0.019568 0.022527 0.00000 -1.09103123e+00 -2.13796782e-01 2.66737974e-01 1.33605900e+02 -1.03815162e+01 1.20300356e+02 -1.10368128e+01 -3.72244777e+00 6.88662440e+01 -0.0010 -0.0010 -0.0005 2.3142 6.5558 11.0530 32.2954 52.0526 69.1690 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 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 32.1934 52.0294 69.1310 105.0371 110.6965 172.9139 222.5277 230.2747 275.4640 305.4049 314.3930 394.1427 419.2620 470.5149 488.5679 507.5877 587.4901 604.4216 711.0614 716.0115 737.3021 776.1548 811.6544 844.7853 894.2059 905.6580 931.6618 986.6369 1008.3393 1054.3817 1071.5222 1112.4482 1122.5830 1152.8538 1200.6550 1238.9153 1270.6073 1272.6964 1291.2784 1295.6050 1331.4325 1350.5410 1353.6232 1365.7550 1392.8185 1440.1182 1470.9864 1473.7710 1476.7002 1478.3458 1489.4601 1543.7699 1595.0929 1663.1175 2968.1856 2977.2770 2978.6620 2985.1285 3015.1329 3047.4132 3074.5872 3079.2133 3085.1210 3164.1822 3186.9101 3535.8679 3.9803 4.1766 1.6013 8.0678 2.4186 3.7140 1.1329 5.0217 4.7702 3.0167 4.1412 5.6440 3.6269 9.9312 1.2740 4.6028 4.5830 2.5871 6.4348 6.6047 1.0869 1.6773 2.2886 1.7324 2.5708 1.9387 1.3817 1.2794 4.0742 2.2079 2.5525 2.3137 1.5081 2.7430 1.9052 1.8195 1.5286 1.3251 1.1603 2.1580 1.5565 1.4992 2.1019 1.3798 1.2106 1.2809 1.0700 1.5436 1.0468 1.1223 1.0936 8.5347 5.8410 6.8023 1.0595 1.0512 1.0473 1.0672 1.0973 1.0995 1.1004 1.0995 1.0989 1.0878 1.1001 1.0790 0.0024 0.0067 0.0045 0.0524 0.0175 0.0654 0.0331 0.1569 0.2133 0.1658 0.2412 0.5166 0.3756 1.2954 0.1792 0.6987 0.9320 0.5569 1.9169 1.9950 0.3481 0.5953 0.8883 0.7284 1.2111 0.9369 0.7066 0.7338 2.4407 1.4462 1.7267 1.6870 1.1197 2.1480 1.6182 1.6454 1.4540 1.2646 1.1399 2.1343 1.6257 1.6111 2.2692 1.5164 1.3837 1.5652 1.3641 1.9754 1.3449 1.4452 1.4295 11.9840 8.7561 11.0855 5.4997 5.4899 5.4750 5.6032 5.8773 6.0162 6.1289 6.1424 6.1626 6.4171 6.5832 7.9484 0.2592 0.1022 0.0026 10.5321 0.1282 0.0437 0.0189 1.3436 5.0718 1.6120 2.1876 16.6645 3.6657 1.4396 89.7525 2.0185 5.5992 25.8925 3.1108 2.2326 9.4336 3.2480 7.4455 58.0347 20.5854 3.9193 0.8351 0.0254 4.5936 13.9451 0.3534 20.1485 14.6701 61.5597 7.1450 35.9129 12.8027 0.8754 8.7151 15.9252 6.0475 2.4212 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