Gaussian 09 GINC-KIMIK2076 CBGUSER 000195134 EM64L-G09RevD.01 2-Nov-2017 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 240.17269999999985 0 1 AuxInfo=1/0/N:14,15,17,18,12,13,16,19,6,7,8,11,5,9,10,4,3,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;;s1s3s8;s2s3;s4s8s10;s6;s7;s6;s7;s8;s12s13;s16;s4s18;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27860.inp" -scrdir="/scratch/" chk=000195134.chk nprocshared=4 mem=3GB #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 000195134 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 16 16 14 14 12 12 12 12 12 12 12 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 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 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 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 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 10 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 9 10 5 9 10 11 19 6 7 12 14 13 15 9 11 16 11 17 20 17 21 22 23 24 25 26 27 18 28 29 19 30 31 1.2009 1.1959 1.4465 1.4445 1.4463 1.3334 1.3765 1.4138 1.4138 1.4026 1.4922 1.4026 1.4923 1.4977 1.4264 1.3811 1.5234 1.3956 1.0884 1.3956 1.0884 1.0978 1.1045 1.0984 1.0978 1.1042 1.0986 1.4119 1.0919 1.0899 1.3978 1.0902 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 9 11 3 3 6 5 5 12 5 5 13 9 9 11 1 1 3 2 2 3 4 4 8 6 6 17 7 7 17 6 6 6 22 22 23 7 7 7 25 25 26 8 8 18 12 12 13 16 16 19 4 4 18 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 19 6 7 7 12 14 14 13 15 15 11 16 16 3 8 8 3 11 11 8 10 10 17 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 18 28 28 13 29 29 19 30 30 18 31 31 123.4246 123.1638 113.4116 115.7975 119.4482 119.451 121.1009 118.6396 121.537 119.8184 118.6503 121.5068 119.8383 109.3602 131.0524 119.5873 125.6034 129.7659 104.6278 125.4931 130.799 103.7053 124.2765 126.8293 108.8939 120.578 119.6548 119.7672 120.5698 119.6634 119.7668 112.6664 110.4651 112.0321 106.8597 106.9596 107.569 112.6579 110.4198 111.9553 106.9477 106.9533 107.6296 117.005 121.6593 121.3357 120.4602 119.7696 119.7701 119.9274 119.8207 120.2519 123.4062 114.9264 121.6674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 10 10 5 5 10 10 5 5 9 9 19 19 11 11 3 3 7 7 3 3 6 6 5 5 14 14 5 5 5 12 12 12 5 5 15 15 5 5 5 13 13 13 11 11 16 16 9 9 16 16 9 9 11 11 2 2 3 3 6 6 20 20 7 7 21 21 8 8 28 28 16 16 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 5 5 5 5 9 9 9 9 10 10 10 10 11 11 19 19 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 7 6 7 1 8 1 8 2 11 2 11 8 10 18 31 12 14 12 14 13 15 13 15 17 20 17 20 22 23 24 22 23 24 17 21 17 21 25 26 27 25 26 27 1 3 1 3 4 10 4 10 18 28 18 28 4 8 4 8 13 29 13 29 12 29 12 29 19 30 19 30 4 31 4 31 -114.126 65.8792 65.7989 -114.1959 -0.923 179.6415 179.1455 -0.29 -0.3612 -179.8274 179.5705 0.1043 -0.01 -179.7869 0.0589 -179.9598 -179.8797 -0.6977 0.115 179.297 -179.8015 -0.5875 0.2038 179.4178 -0.3008 179.6953 -179.4972 0.4989 170.2447 -70.3273 49.5797 -10.5828 108.8453 -131.2478 -0.3439 179.715 -179.5714 0.4875 170.6094 -69.8876 50.0143 -10.1857 109.3173 -130.7808 -179.0335 0.3694 0.8705 -179.7265 179.8691 -0.3196 -0.0477 179.7636 -179.8409 0.175 0.055 -179.9291 0.517 -179.2882 179.9428 0.1376 0.1657 -179.8533 -179.8304 0.1506 0.1646 -179.8165 -179.8944 0.1246 -0.0097 -179.9982 179.9745 -0.014 -0.0503 179.9696 179.9381 -0.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8697 LenP2D= 28905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.44D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00865 0.00868 0.00869 0.01081 0.01093 0.01120 0.01499 0.01502 0.01583 0.01669 0.01679 0.01929 0.02006 0.02033 0.02052 0.02081 0.02094 0.02104 0.02124 0.02147 0.02157 0.02253 0.03945 0.04275 0.07218 0.07224 0.07317 0.07318 0.14538 0.15796 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16031 0.16114 0.22033 0.22106 0.22648 0.23452 0.24101 0.24582 0.24942 0.24978 0.25000 0.25000 0.25001 0.25059 0.25070 0.25625 0.28953 0.31621 0.32864 0.33202 0.33204 0.33254 0.33551 0.33846 0.33857 0.33901 0.33925 0.34248 0.34611 0.34796 0.34849 0.34970 0.34995 0.37756 0.38354 0.38884 0.41270 0.41532 0.42427 0.43876 0.44497 0.45268 0.45609 0.46180 0.47266 0.49157 0.55460 0.82017 1.05614 RFO step: Lambda=-2.16959864D-06. 1 2 3 0.00252854 0.00000483 0.00000000 0.00000624 0.00000598 0.00000598 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 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.36938 2.35778 2.73653 2.70432 2.72291 2.55822 2.59469 2.68806 2.68813 2.67523 2.86584 2.67500 2.86586 2.82665 2.67331 2.65264 2.85660 2.66597 2.07070 2.66613 2.07071 2.08355 2.08949 2.08903 2.08357 2.08966 2.08901 2.67939 2.06758 2.07027 2.68151 2.06739 2.06988 2.16765 2.16210 1.95344 2.00190 2.07297 2.07355 2.13665 2.05616 2.12262 2.10441 2.05652 2.12189 2.10478 1.90151 2.29043 2.09124 2.19669 2.24207 1.84439 2.18709 2.26421 1.83189 2.18599 2.20366 1.89354 2.11021 2.07767 2.09530 2.10989 2.07795 2.09533 1.93351 1.93578 1.95024 1.88256 1.88430 1.87474 1.93354 1.93569 1.94941 1.88278 1.88388 1.87590 2.02939 2.11908 2.13471 2.09693 2.09311 2.09314 2.09159 2.10862 2.08297 2.16626 2.01550 2.10143 -1.90998 1.23564 1.23369 -1.90388 -0.00411 -3.13731 3.13563 0.00242 -0.00161 3.13936 -3.14135 -0.00038 0.00026 3.14013 0.00062 3.14158 -3.13753 0.00308 -0.00012 3.14049 3.14106 -0.00040 0.00365 -3.13781 -0.00275 -3.14090 3.13981 0.00167 2.94533 -1.24780 0.84348 -0.19727 1.89278 -2.29912 -0.00442 -3.14070 3.13705 0.00076 2.95185 -1.24106 0.85106 -0.18961 1.90067 -2.29040 -3.13656 -0.00364 0.00852 3.14143 -3.13957 0.00348 -0.00100 -3.14113 3.13861 -0.00248 0.00081 -3.14027 -0.00114 3.13897 3.14111 -0.00196 0.00201 -3.14034 3.14012 -0.00223 0.00170 -3.13913 3.13794 -0.00290 -0.00001 -3.14139 3.14107 -0.00031 -0.00075 3.14150 3.14063 -0.00030 -0.00013 -0.00034 -0.00011 -0.00012 0.00008 0.00001 -0.00025 -0.00017 -0.00019 0.00016 -0.00002 0.00016 -0.00002 0.00011 -0.00003 0.00005 -0.00005 0.00016 0.00004 0.00017 0.00004 0.00006 0.00009 0.00008 0.00005 0.00009 0.00008 -0.00006 0.00005 0.00006 0.00021 0.00004 -0.00006 0.00001 -0.00008 0.00007 -0.00005 -0.00005 -0.00008 0.00013 0.00000 -0.00012 0.00011 -0.00001 -0.00010 0.00011 0.00002 -0.00005 0.00003 0.00007 -0.00001 -0.00006 0.00000 0.00003 -0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00008 0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00008 0.00003 0.00005 0.00003 0.00001 -0.00004 -0.00005 -0.00003 0.00008 -0.00008 0.00004 0.00004 -0.00005 0.00006 -0.00001 0.00009 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00016 -0.00013 0.00015 -0.00014 0.00003 0.00007 0.00005 0.00009 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00016 0.00014 -0.00019 0.00011 -0.00004 -0.00009 -0.00001 -0.00007 0.00006 0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00020 0.00025 -0.00032 0.00009 -0.00004 -0.00019 0.00015 -0.00018 -0.00022 0.00009 0.00007 0.00009 0.00008 -0.00006 -0.00018 0.00006 0.00002 0.00016 0.00012 0.00016 0.00012 0.00012 0.00010 0.00012 0.00012 0.00011 0.00011 0.00018 0.00004 0.00004 0.00004 0.00004 -0.00009 0.00000 0.00010 -0.00009 -0.00022 -0.00004 -0.00013 0.00017 -0.00003 -0.00023 0.00026 -0.00003 -0.00024 0.00028 0.00008 -0.00005 -0.00004 -0.00018 0.00016 -0.00002 -0.00010 -0.00005 0.00005 0.00030 -0.00026 -0.00005 0.00000 -0.00012 0.00013 0.00001 -0.00013 0.00013 -0.00042 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0.00023 -0.00001 0.00003 0.00014 0.00011 0.00002 0.00012 0.00012 -0.00020 0.00011 0.00015 0.00036 0.00008 -0.00007 0.00000 -0.00038 0.00038 0.00007 -0.00017 -0.00001 0.00018 -0.00003 -0.00013 0.00015 -0.00006 -0.00007 0.00013 0.00001 -0.00016 0.00015 0.00044 -0.00018 -0.00026 0.00013 0.00011 -0.00025 -0.00027 0.00016 0.00011 -0.00001 0.00009 -0.00008 0.00002 0.00008 -0.00009 0.00003 0.00005 0.00044 -0.00022 -0.00023 -0.00011 0.00002 0.00002 0.00046 -0.00017 -0.00025 -0.00010 0.00000 -0.00046 0.00046 -0.00009 0.00004 0.00005 -0.00018 0.00051 -0.00033 0.00023 0.00005 -0.00027 -0.00350 -0.00314 -0.00394 -0.00359 0.00074 0.00007 0.00114 0.00046 0.00056 -0.00012 0.00016 -0.00051 -0.00025 -0.00016 0.00030 0.00057 0.00026 -0.00049 -0.00012 -0.00086 -0.00027 -0.00062 0.00010 -0.00024 0.00001 -0.00002 0.00074 0.00071 0.00053 0.00031 0.00050 -0.00024 -0.00045 -0.00026 0.00002 0.00004 0.00036 0.00038 0.00036 0.00017 0.00037 0.00000 -0.00018 0.00001 -0.00092 -0.00022 -0.00110 -0.00040 -0.00002 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-0.00280 0.00482 -0.00276 0.00483 -0.00275 0.00150 0.00184 0.00149 0.00182 -0.00056 0.00089 0.00058 0.00071 0.00041 -0.00032 -0.00011 -0.00084 -0.00035 -0.00067 0.00017 -0.00015 -0.00006 -0.00006 0.00067 0.00067 0.00039 0.00034 0.00042 -0.00037 -0.00042 -0.00034 -0.00007 0.00000 0.00025 0.00031 0.00018 0.00014 0.00024 -0.00015 -0.00018 -0.00009 -0.00523 0.00262 -0.00583 0.00202 -0.00033 -0.00156 0.00019 -0.00104 0.00085 0.00055 0.00019 -0.00011 -0.00099 0.00026 -0.00134 -0.00009 0.00016 0.00002 0.00016 0.00002 -0.00009 0.00005 -0.00016 -0.00001 -0.00017 -0.00022 0.00014 0.00009 -0.00023 -0.00037 -0.00019 -0.00032 2.36927 2.35750 2.73630 2.70414 2.72315 2.55823 2.59429 2.68776 2.68782 2.67560 2.86587 2.67537 2.86589 2.82700 2.67329 2.65277 2.85655 2.66635 2.07082 2.66652 2.07082 2.08369 2.08973 2.08926 2.08371 2.08990 2.08925 2.67937 2.06772 2.07045 2.68191 2.06751 2.06973 2.16765 2.16182 1.95372 2.00175 2.07277 2.07341 2.13700 2.05610 2.12226 2.10482 2.05642 2.12158 2.10518 1.90161 2.29022 2.09135 2.19698 2.24207 1.84413 2.18716 2.26431 1.83172 2.18602 2.20356 1.89360 2.11020 2.07763 2.09535 2.10991 2.07790 2.09537 1.93312 1.93603 1.95053 1.88260 1.88433 1.87453 1.93313 1.93592 1.94971 1.88285 1.88389 1.87569 2.02930 2.11887 2.13502 2.09673 2.09321 2.09324 2.09139 2.10891 2.08288 2.16656 2.01532 2.10131 -1.91326 1.23286 1.23039 -1.90667 0.00071 -3.14008 3.14046 -0.00033 -0.00011 3.14120 -3.13986 0.00144 -0.00031 3.14102 0.00120 -3.14090 -3.13711 0.00276 -0.00023 3.13965 3.14071 -0.00107 0.00382 -3.13796 -0.00281 -3.14096 3.14048 0.00234 2.94572 -1.24747 0.84390 -0.19764 1.89236 -2.29946 -0.00448 -3.14071 3.13730 0.00107 2.95202 -1.24092 0.85130 -0.18977 1.90048 -2.29049 3.14140 -0.00102 0.00269 -3.13974 -3.13990 0.00191 -0.00081 3.14101 3.13946 -0.00193 0.00100 -3.14039 -0.00213 3.13924 3.13977 -0.00205 0.00217 -3.14033 3.14028 -0.00222 0.00161 -3.13908 3.13778 -0.00291 -0.00018 3.14158 3.14120 -0.00022 -0.00098 3.14113 3.14044 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000074 0.009247 0.002529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.808942e-06 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 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 10 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 9 10 5 9 10 11 19 6 7 12 14 13 15 9 11 16 11 17 20 17 21 22 23 24 25 26 27 18 28 29 19 30 31 1.2538 1.2477 1.4481 1.4311 1.4409 1.3538 1.3731 1.4225 1.4225 1.4157 1.5165 1.4156 1.5165 1.4958 1.4147 1.4037 1.5116 1.4108 1.0958 1.4109 1.0958 1.1026 1.1057 1.1055 1.1026 1.1058 1.1055 1.4179 1.0941 1.0955 1.419 1.094 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 9 11 3 3 6 5 5 12 5 5 13 9 9 11 1 1 3 2 2 3 4 4 8 6 6 17 7 7 17 6 6 6 22 22 23 7 7 7 25 25 26 8 8 18 12 12 13 16 16 19 4 4 18 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 19 6 7 7 12 14 14 13 15 15 11 16 16 3 8 8 3 11 11 8 10 10 17 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 18 28 28 13 29 29 19 30 30 18 31 31 124.197 123.8792 111.9237 114.7004 118.7727 118.8057 122.4212 117.8091 121.6171 120.5738 117.8297 121.5755 120.5948 108.9488 131.2319 119.8191 125.8612 128.4611 105.6757 125.3108 129.7298 104.9594 125.2478 126.2602 108.492 120.9062 119.0415 120.052 120.8878 119.0578 120.0537 110.7821 110.9121 111.7406 107.8629 107.9623 107.4148 110.7834 110.9071 111.6928 107.8752 107.9385 107.4809 116.2758 121.4143 122.3099 120.1455 119.9264 119.9281 119.8393 120.8152 119.3455 124.1176 115.4794 120.403 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 10 10 5 5 10 10 5 5 9 9 19 19 11 11 3 3 7 7 3 3 6 6 5 5 14 14 5 5 5 12 12 12 5 5 15 15 5 5 5 13 13 13 11 11 16 16 9 9 16 16 9 9 11 11 2 2 3 3 6 6 20 20 7 7 21 21 8 8 28 28 16 16 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 5 5 5 5 9 9 9 9 10 10 10 10 11 11 19 19 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 9 9 9 9 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 6 7 6 7 1 8 1 8 2 11 2 11 8 10 18 31 12 14 12 14 13 15 13 15 17 20 17 20 22 23 24 22 23 24 17 21 17 21 25 26 27 25 26 27 1 3 1 3 4 10 4 10 18 28 18 28 4 8 4 8 13 29 13 29 12 29 12 29 19 30 19 30 4 31 4 -109.4337 70.7972 70.6851 -109.084 -0.2354 -179.7549 179.6583 0.1388 -0.0922 179.8721 -179.9863 -0.022 0.0147 179.9163 0.0354 -180.0008 -179.7672 0.1766 -0.0069 179.9369 179.9695 -0.0231 0.2093 -179.7833 -0.1578 -179.9601 179.8979 0.0955 168.7551 -71.4938 48.3277 -11.3026 108.4484 -131.7301 -0.2531 -179.949 179.7396 0.0437 169.1283 -71.1075 48.7624 -10.8641 108.9001 -131.2301 180.2886 -0.2088 0.488 -180.0094 -179.8844 0.1993 -0.0572 180.0264 179.8292 -0.1418 0.0465 -179.9245 -0.0655 179.8498 179.9724 -0.1123 0.1151 -179.9284 179.9155 -0.128 0.0976 -179.8589 179.7905 -0.166 -0.0009 180.0117 179.9699 -0.0176 -0.043 179.995 179.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,17,18,12,13,16,19,6,7,8,11,5,9,10,4,3,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;;s1s3s8;s2s3;s4s8s10;s6;s7;s6;s7;s8;s12s13;s16;s4s18;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.651601 0.000000 2.355598 2.351698 0.000000 4.800100 3.108295 3.635526 0.000000 2.949560 2.941529 1.446479 4.996234 0.000000 3.949147 3.285875 2.470235 5.669028 1.413826 0.000000 3.292677 3.939139 2.470226 5.923127 1.413774 2.462243 0.000000 2.446691 3.569105 2.328607 2.440285 3.730713 4.659664 4.505336 0.000000 1.200945 3.557498 1.444531 3.670677 2.545763 3.579141 3.222385 1.497677 0.000000 3.563188 1.195877 1.446336 2.556146 2.544226 3.218791 3.578347 2.400535 2.416368 0.000000 3.556410 2.476183 2.335935 1.333414 3.740735 4.514381 4.671121 1.426408 2.386225 1.523370 0.000000 4.951823 4.443868 3.745342 7.031328 2.422220 1.402608 2.816448 5.986544 4.791017 4.529826 5.878907 0.000000 4.451262 4.941810 3.745363 7.235734 2.422265 2.816630 1.402555 5.868373 4.533346 4.789512 5.998915 2.422865 0.000000 4.471171 3.170904 2.905533 5.295907 2.536253 1.492211 3.836047 4.649627 3.913920 3.197810 4.325823 2.505093 4.308695 0.000000 3.173966 4.460207 2.904913 5.846409 2.535919 3.835913 1.492307 4.319835 3.202060 3.913875 4.659190 4.308625 2.505382 5.071841 0.000000 3.175149 4.828135 3.690525 2.861011 5.056738 5.975232 5.738684 1.381109 2.620575 3.708127 2.426417 7.291894 7.101209 5.883892 5.369351 0.000000 5.157214 5.148211 4.236971 7.710215 2.790492 2.430346 2.430233 6.490734 5.174809 5.172143 6.502784 1.395598 1.395635 3.792009 3.792205 7.774660 0.000000 4.548113 5.178282 4.639856 2.442768 6.075404 6.921948 6.833764 2.381542 3.838531 4.234058 2.726548 8.289621 8.216791 6.653270 6.459315 1.411891 8.854782 0.000000 5.168829 4.456225 4.583785 1.376456 6.015621 6.760029 6.875465 2.736444 4.206701 3.760611 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1.102566 6.012607 6.830995 4.049286 7.617324 7.373724 2.381169 5.936783 0.000000 4.938587 2.650619 3.051391 4.829101 2.966326 2.172451 4.291089 4.624100 4.140841 2.908738 4.031546 3.205133 4.869595 1.105712 5.421103 5.876570 4.440363 6.459842 5.980080 3.388537 5.944906 1.784980 0.000000 3.797505 3.626910 2.759823 4.958509 2.829452 2.182635 4.201513 3.987200 3.304769 3.215876 3.946856 3.347822 4.882915 1.105467 5.267139 5.088198 4.548838 5.917283 5.824372 3.615170 5.959554 1.785910 1.782221 0.000000 4.330132 5.246781 3.990168 6.772901 3.467196 4.656409 2.168465 5.403709 4.368345 4.852751 5.652217 4.861964 2.643467 6.012988 1.102577 6.421962 4.049104 7.450619 7.562041 5.936441 2.380768 6.821674 6.309363 6.245315 0.000000 2.653236 4.924893 3.047104 5.834264 2.963014 4.289968 2.172465 4.013267 2.907979 4.142608 4.619604 4.870495 3.208218 5.419983 1.105803 4.904482 4.443182 6.078363 6.430107 5.946293 3.393852 6.307799 5.827000 5.341643 1.785203 0.000000 3.633723 3.785299 2.762700 5.029628 2.830473 4.200654 2.182041 3.937724 3.216585 3.307499 3.989250 4.880360 3.344983 5.267071 1.105457 5.011981 4.545690 5.884133 5.852557 5.956532 3.611642 6.244937 5.342692 5.394353 1.785641 1.783041 0.000000 3.084362 5.773361 4.272254 3.990187 5.510260 6.419257 6.085455 2.183697 2.966055 4.558284 3.440797 7.678628 7.405834 6.373521 5.660142 1.094116 8.110082 2.205858 3.461752 8.471057 8.029555 7.297821 6.559780 5.536053 6.613013 4.954534 5.415500 0.000000 6.196400 6.174023 5.347960 8.815919 3.899851 3.448151 3.447957 7.604523 6.266838 6.264669 7.613116 2.175451 2.175544 4.721606 4.721839 8.898008 1.095537 9.986552 9.906058 2.506067 2.506209 4.730577 5.315408 5.469929 4.730424 5.319559 5.466121 9.158619 0.000000 5.375317 6.288178 5.712142 3.434643 7.138273 7.974019 7.855295 3.404529 4.799920 5.324831 3.827667 9.350048 9.250427 7.653455 7.395886 2.190086 9.918863 1.094016 2.175317 10.084502 9.920503 8.597189 7.493746 6.871204 8.342277 6.919405 6.824084 2.563151 11.008421 0.000000 6.301966 5.166795 5.611863 2.092603 7.023706 7.723516 7.868158 3.840655 5.301084 4.636581 3.275736 9.112126 9.233300 7.260496 7.571634 3.450356 9.787033 2.187802 1.095336 9.774476 9.973737 8.207719 6.748038 6.724764 8.512303 7.455669 6.771098 4.377623 10.872237 2.509486 0.000000 0.8470487 0.2551670 0.2322326 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8702 LenP2D= 28846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.93D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.301351443793 -837.087426676658 0.213924767135 -837.575617168113 -0.488190491455 -837.645767267824 -0.070150099711 -837.669907155350 -0.024139887526 -837.676038408616 -0.006131253266 -837.676427890668 -0.000389482052 -837.676461601783 -0.000033711115 -837.676465103545 -0.000003501762 -837.676548716189 -0.000083612645 -837.676548825750 -0.000000109561 -837.676549050328 -0.000000224577 -837.676549228416 -0.000000178089 -837.676549259485 -0.000000031069 -837.676549260721 -0.000000001236 -837.676549260830 -0.000000000109 -837.676549260841 -0.000000000011 -837.676549260877 -0.000000000035 -837.676549261 18 8.344221198997e+02 -4.675018492571e+03 1.641220421939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.43847813e-01 7.87845431e-01 5.11719157e-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 26 27 28 29 30 31 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025800050 0.061751495 0.039489904 -0.026009104 -0.062258137 -0.040008520 -0.004247323 0.001638252 0.001108790 0.009572405 -0.010016173 -0.006248917 0.002638439 0.000395725 0.000136073 0.001678462 -0.002059260 0.000830169 0.001486110 0.002010240 -0.000872191 -0.014065075 -0.011520577 -0.007642361 0.024379265 -0.065155562 -0.040561364 0.030511857 0.064932259 0.040865182 -0.009376263 0.011495532 0.007473868 -0.002751883 -0.003253922 0.001807015 -0.002736880 0.003240342 -0.001854524 0.007087054 -0.010777067 0.003529253 0.007050293 0.010460748 -0.003723568 0.007462078 0.010462501 0.006552004 -0.012371599 -0.000065813 0.000060303 0.006839962 0.007400103 0.004725553 0.000571715 -0.012494633 -0.007963297 -0.001332560 -0.003787519 0.002710727 -0.001413329 0.003796465 -0.002731641 -0.004177379 -0.000180432 0.001186186 0.001422857 -0.000740049 0.000308823 0.004694149 0.001615635 0.002101385 -0.004178711 0.000224060 -0.001139701 0.001453197 0.000955889 -0.000219549 0.004569572 -0.001544411 -0.002137087 -0.000560565 0.001622773 0.000994198 -0.004180344 -0.000022160 0.000011536 0.003050159 -0.000072916 -0.000024675 -0.001266510 0.001946612 0.001236427 0.065155562 0.017263963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.687389901053 -837.687755979780 -0.000366078726 -837.687752209637 0.000003770142 -837.687758653150 -0.000006443513 -837.687765612827 -0.000006959677 -837.687764218335 0.000001394491 -837.687766189806 -0.000001971471 -837.687766202770 -0.000000012963 -837.687766241096 -0.000000038327 -837.687766244012 -0.000000002916 -837.687766244274 -0.000000000262 -837.687766244312 -0.000000000038 -837.687766244325 -0.000000000013 -837.687766244 13 8.336570671452e+02 -4.654853530419e+03 1.631596036444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780251 -18.778498 -14.069272 -14.036471 -10.039606 -10.035619 -9.979002 -9.971086 -9.961152 -9.957856 -9.952733 -9.951135 -9.925712 -9.925539 -9.910490 -9.906400 -9.906280 -9.894759 -9.893922 -0.996998 -0.979973 -0.908531 -0.891196 -0.795816 -0.771498 -0.745253 -0.717288 -0.691578 -0.650441 -0.638088 -0.618400 -0.615914 -0.581928 -0.561538 -0.528549 -0.521608 -0.491742 -0.485952 -0.462472 -0.452235 -0.439675 -0.418951 -0.418675 -0.401805 -0.393075 -0.386516 -0.380515 -0.378379 -0.376746 -0.372204 -0.371198 -0.364957 -0.363857 -0.356279 -0.333508 -0.311136 -0.310338 -0.309402 -0.292343 -0.274150 -0.262656 -0.259354 -0.234628 -0.229391 -0.222325 -0.218721 -0.135604 -0.105478 -0.047576 -0.039372 -0.035456 0.000827 0.076241 0.079268 0.081022 0.086373 0.089776 0.097775 0.106102 0.111282 0.131974 0.133578 0.138866 0.143053 0.147235 0.150681 0.152692 0.160526 0.166306 0.169677 0.177400 0.185247 0.186936 0.196983 0.209044 0.211020 0.220960 0.237925 0.243873 0.244656 0.248398 0.255675 0.256464 0.264433 0.282380 0.287171 0.300688 0.301195 0.305226 0.309132 0.313841 0.318917 0.334896 0.340856 0.346024 0.352989 0.363502 0.367651 0.371756 0.373256 0.383388 0.387621 0.396450 0.397769 0.409090 0.412173 0.415868 0.422954 0.428758 0.432416 0.450273 0.451310 0.459805 0.470555 0.475779 0.489652 0.507497 0.517801 0.532797 0.534299 0.550572 0.553289 0.571726 0.579151 0.604506 0.619669 0.624417 0.633617 0.636825 0.648106 0.664829 0.676257 0.690011 0.722321 0.723366 0.750871 0.757634 0.784430 0.794546 0.805766 0.836499 0.845702 0.864504 0.893742 0.899618 0.912220 0.936278 0.950541 0.958652 0.988088 0.995406 0.999845 1.017896 1.032231 1.077708 1.085409 1.091488 1.109703 1.125128 1.138603 1.149504 1.167280 1.183057 1.194211 1.201244 1.220087 1.261827 1.279563 1.333689 1.364632 1.442424 1.446647 1.527387 1.689681 1.743315 22.259428 22.350365 22.437448 22.502268 22.543620 22.553096 22.585987 22.596105 22.629796 22.639948 22.645841 22.685420 22.691362 22.720206 22.797767 31.505353 31.534027 41.531319 41.554051 29.116655 29.116408 22.043918 22.046032 15.955417 15.955481 15.951154 15.955672 15.954774 15.950895 15.955366 15.954855 15.954925 15.955261 15.955622 15.954692 15.954752 15.955413 15.955417 2.396112 2.670437 1.977151 2.066313 1.552433 1.709357 1.655745 1.500899 1.646223 1.514558 1.927981 1.513095 1.579023 1.745608 1.596425 1.455671 1.376095 1.579154 1.373359 1.481126 1.205597 1.495244 1.467202 1.324829 1.673575 1.971207 1.757831 1.433426 1.282053 1.365804 1.312822 1.629537 1.273561 1.118892 1.350825 1.170783 1.394508 1.437236 1.116477 1.415768 1.541077 2.231611 1.877684 2.245313 2.032682 1.554776 1.188739 1.944954 1.710473 1.500474 1.706663 1.524885 2.263478 1.813375 1.808220 1.621619 1.510279 1.370547 1.058761 1.359402 1.287078 2.010917 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85910 0.98004 0.85915 1.30074 1.04567 1.01968 0.39252 0.27530 0.31096 1.13256 0.85908 0.98284 0.85740 1.30201 1.04598 1.01515 0.38028 0.26930 0.30377 1.15924 0.83088 0.81660 0.80120 0.97341 1.02792 1.07203 0.15803 0.22511 0.33043 1.15982 0.83022 0.89671 0.76383 0.92350 1.04649 0.93283 -0.13038 0.26249 0.25936 1.17432 0.81385 0.75290 0.40238 0.77108 0.92617 0.88887 -0.08248 0.01486 0.10826 1.17442 0.81387 0.76053 0.38591 0.92215 0.85339 0.79639 -0.12817 -0.02812 0.07728 1.17442 0.81387 0.76044 0.38593 0.92213 0.85331 0.79672 -0.12911 -0.02703 0.07707 1.17430 0.81382 0.75380 0.45804 0.91770 0.87717 0.83387 -0.07894 -0.06781 0.07511 1.17453 0.81385 0.79193 0.25045 0.89975 0.81335 0.77522 0.17042 0.12184 0.13577 1.17455 0.81386 0.79420 0.23481 0.89758 0.81049 0.77234 0.15034 0.10165 0.12115 1.17432 0.81377 0.75763 0.49761 0.89757 0.86804 0.82726 0.00794 0.14958 0.19086 1.17438 0.81406 0.75177 0.55719 0.91211 0.88043 0.82445 0.07797 0.19798 0.23243 1.17438 0.81406 0.75175 0.55691 0.91221 0.88017 0.82470 0.07922 0.19698 0.23291 1.17417 0.81427 0.72071 0.74003 0.92500 0.89841 0.91543 0.23719 0.19808 0.20420 1.17417 0.81427 0.72066 0.74050 0.92563 0.89776 0.91523 0.23951 0.19826 0.20294 1.17442 0.81403 0.75959 0.54373 0.91518 0.88108 0.80436 0.00346 0.18649 0.19322 1.17442 0.81412 0.75716 0.52577 0.94196 0.86058 0.80038 0.13974 0.05793 0.15142 1.17442 0.81414 0.76017 0.50678 0.94314 0.85746 0.80312 0.08805 0.05505 0.14131 1.17446 0.81412 0.77381 0.49931 0.90997 0.85780 0.80067 0.14195 0.17513 0.19456 0.51606 0.24810 0.51609 0.24835 0.51157 0.25973 0.50575 0.22212 0.50831 0.26165 0.51156 0.25913 0.50616 0.22606 0.50812 0.25915 0.50973 0.21203 0.51585 0.25638 0.51170 0.24714 0.51423 0.22892 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 26 27 28 29 30 31 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.175706 -0.148369 -0.394854 0.055130 0.229791 0.372349 0.372255 0.242929 0.052877 0.129028 -0.184578 -0.422764 -0.423300 -0.827489 -0.828935 -0.275567 -0.223487 -0.143641 -0.341797 0.235845 0.235563 0.228700 0.272135 0.230038 0.229308 0.267781 0.232724 0.278244 0.227768 0.241165 0.256855 0.00000 8.30030094e-01 7.48808044e-01 5.45166102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1097 1.9033 1.3857 3.1613 -80.6242 -114.8193 -114.7415 7.0837 4.9825 -12.9860 22.7708 -11.4243 -11.3465 7.0837 4.9825 -12.9860 79.7248 4.6040 4.1591 -6.8796 19.4630 14.2438 3.3964 4.1457 8.4399 19.5000 -3907.4131 -1169.9079 -654.5400 48.2548 40.1630 20.5902 -24.0488 12.1206 1.9610 -966.6949 -942.1333 -312.7206 -18.0701 27.8995 13.8138 0 -837.6877662 4.087E-9 1.578E-4 16.929501,-8.4936541,-8.435847,5.2665495,3.7043411,-9.6547468 C01 [X(C15H12N2O2)] 0.8300301 0.748808 0.5451661 @ 0.000079933 -0.000289394 0.000217846 0.000107388 0.000271808 0.000170361 0.000033956 0.000007301 0.000302886 0.000239045 0.000005166 0.000036360 -0.000122921 -0.000028294 0.000036109 0.000165028 0.000034899 0.000007749 0.000198691 -0.000025662 -0.000002506 0.000073214 -0.000346062 0.000190146 -0.000300238 0.000674820 -0.000719854 -0.000065486 -0.000398927 -0.000208466 -0.000045146 0.000123247 -0.000013593 -0.000040565 -0.000055913 0.000011090 -0.000035934 0.000036186 -0.000020355 0.000020905 0.000095938 -0.000090442 0.000021321 -0.000091507 0.000080107 0.000117695 -0.000039726 0.000019119 -0.000152065 -0.000000887 0.000004328 -0.000020224 0.000222777 0.000116895 -0.000282646 -0.000250168 -0.000171146 -0.000015418 -0.000030285 0.000025971 -0.000011939 0.000030430 -0.000027260 -0.000069157 -0.000001178 0.000019870 0.000064362 -0.000055171 -0.000042156 0.000076430 0.000006115 0.000038261 -0.000069922 -0.000003329 -0.000021744 0.000064662 0.000052469 0.000045408 0.000077445 -0.000004068 -0.000042546 -0.000048366 0.000041149 0.000034673 -0.000064212 -0.000000717 0.000000507 0.000052489 -0.000008990 -0.000009100 -0.000048325 0.000027971 0.000011481 240.17269999999985 AuxInfo=1/0/N:14,15,17,18,12,13,16,19,6,7,8,11,5,9,10,4,3,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;;s1s3s8;s2s3;s4s8s10;s6;s7;s6;s7;s8;s12s13;s16;s4s18;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000195134 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:14,15,17,18,12,13,16,19,6,7,8,11,5,9,10,4,3,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;;s1s3s8;s2s3;s4s8s10;s6;s7;s6;s7;s8;s12s13;s16;s4s18;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18376.inp" -scrdir="/scratch/" chk=000195134-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 000195134 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 16 16 14 14 12 12 12 12 12 12 12 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 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 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 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| 0.000717 0.000160 0.008983 0.003458 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.550192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.9126459060 214 504 214 66 66 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 31 31 31 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 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,17,18,12,13,16,19,6,7,8,11,5,9,10,4,3,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;;s1s3s8;s2s3;s4s8s10;s6;s7;s6;s7;s8;s12s13;s16;s4s18;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724862 0.000000 2.392137 2.389810 0.000000 4.854330 3.112608 3.657028 0.000000 2.985017 2.975019 1.448112 5.015723 0.000000 3.924576 3.376022 2.470506 5.703752 1.422458 0.000000 3.389469 3.909262 2.470961 5.911641 1.422498 2.493308 0.000000 2.478405 3.591782 2.332831 2.458525 3.738497 4.650659 4.520661 0.000000 1.253823 3.573926 1.431067 3.680096 2.544497 3.544614 3.258085 1.495796 0.000000 3.584016 1.247682 1.440901 2.557033 2.549418 3.258699 3.547434 2.375468 2.379906 0.000000 3.586319 2.500560 2.342174 1.353752 3.748419 4.532144 4.657088 1.414655 2.369157 1.511648 0.000000 4.943306 4.518149 3.753124 7.070532 2.430316 1.415672 2.846029 5.991540 4.776653 4.569778 5.903310 0.000000 4.536349 4.923820 3.753491 7.236916 2.430511 2.846440 1.415552 5.892657 4.571127 4.777095 5.998427 2.445387 0.000000 4.392553 3.347033 2.914602 5.351882 2.566138 1.516537 3.884891 4.617455 3.844481 3.282149 4.356910 2.547167 4.362969 0.000000 3.354209 4.378841 2.914446 5.795626 2.565662 3.884541 1.516547 4.343089 3.281776 3.847213 4.618494 4.362565 2.547339 5.130181 0.000000 3.201719 4.871527 3.715495 2.896119 5.084404 5.979725 5.778164 1.403718 2.641147 3.708014 2.438561 7.311314 7.149754 5.852698 5.419838 0.000000 5.199964 5.179298 4.252423 7.738394 2.804314 2.458871 2.458615 6.514402 5.194896 5.193755 6.523244 1.410770 1.410854 3.848230 3.848259 7.818086 0.000000 4.580025 5.206374 4.661159 2.466667 6.099008 6.933947 6.855014 2.396447 3.853075 4.230815 2.735208 8.314481 8.249694 6.642998 6.471430 1.417873 8.893375 0.000000 5.207961 4.457304 4.595016 1.373051 6.027014 6.775456 6.867136 2.745476 4.210842 3.747544 2.295948 8.167727 8.242855 6.392029 6.588773 2.454807 8.814524 1.418994 0.000000 5.810004 5.170612 4.636424 7.755536 3.424890 2.170465 3.941792 6.797246 5.643979 5.331417 6.653597 1.095768 3.438149 2.741130 5.458324 8.095612 2.176991 9.056560 8.866223 0.000000 5.189075 5.789311 4.636953 8.022622 3.425143 3.942208 2.170541 6.642441 5.334171 5.643974 6.802527 3.438150 1.095774 5.458731 2.741749 7.835984 2.177088 8.951044 8.988451 4.342937 0.000000 5.260024 4.324151 3.989675 6.356134 3.467005 2.168431 4.656308 5.650892 4.849773 4.368728 5.417652 2.643773 4.862253 1.102566 6.012607 6.830996 4.049286 7.617324 7.373725 2.381169 5.936783 0.000000 4.938587 2.650620 3.051392 4.829101 2.966326 2.172451 4.291089 4.624100 4.140842 2.908739 4.031546 3.205134 4.869595 1.105712 5.421103 5.876570 4.440364 6.459842 5.980080 3.388537 5.944907 1.784980 0.000000 3.797505 3.626910 2.759823 4.958509 2.829452 2.182634 4.201512 3.987200 3.304768 3.215875 3.946856 3.347822 4.882914 1.105467 5.267139 5.088199 4.548838 5.917283 5.824373 3.615169 5.959554 1.785910 1.782221 0.000000 4.330131 5.246781 3.990167 6.772901 3.467196 4.656409 2.168465 5.403709 4.368345 4.852751 5.652216 4.861964 2.643466 6.012988 1.102577 6.421962 4.049104 7.450619 7.562042 5.936440 2.380768 6.821674 6.309363 6.245315 0.000000 2.653236 4.924893 3.047104 5.834263 2.963014 4.289968 2.172465 4.013266 2.907978 4.142607 4.619603 4.870495 3.208218 5.419982 1.105802 4.904482 4.443182 6.078363 6.430107 5.946293 3.393852 6.307799 5.827000 5.341643 1.785203 0.000000 3.633723 3.785299 2.762700 5.029628 2.830473 4.200654 2.182041 3.937723 3.216585 3.307499 3.989250 4.880360 3.344983 5.267071 1.105458 5.011981 4.545691 5.884132 5.852557 5.956532 3.611643 6.244937 5.342692 5.394353 1.785641 1.783041 0.000000 3.084362 5.773360 4.272253 3.990187 5.510260 6.419256 6.085454 2.183696 2.966055 4.558283 3.440796 7.678628 7.405833 6.373520 5.660141 1.094116 8.110081 2.205858 3.461752 8.471056 8.029555 7.297821 6.559780 5.536052 6.613013 4.954533 5.415499 0.000000 6.196399 6.174023 5.347959 8.815919 3.899851 3.448151 3.447957 7.604523 6.266837 6.264669 7.613115 2.175451 2.175544 4.721605 4.721839 8.898008 1.095537 9.986552 9.906058 2.506067 2.506208 4.730576 5.315408 5.469928 4.730423 5.319559 5.466122 9.158618 0.000000 5.375318 6.288177 5.712142 3.434643 7.138273 7.974018 7.855294 3.404529 4.799921 5.324831 3.827667 9.350048 9.250427 7.653455 7.395885 2.190086 9.918863 1.094016 2.175316 10.084501 9.920502 8.597189 7.493746 6.871204 8.342276 6.919405 6.824083 2.563151 11.008421 0.000000 6.301966 5.166795 5.611864 2.092603 7.023707 7.723516 7.868158 3.840656 5.301085 4.636581 3.275736 9.112127 9.233300 7.260496 7.571634 3.450355 9.787034 2.187801 1.095336 9.774476 9.973738 8.207720 6.748038 6.724764 8.512303 7.455669 6.771098 4.377622 10.872237 2.509486 0.000000 C15H12N2O2 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 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,17,18,12,13,16,19,6,7,8,11,5,9,10,4,3,1,2/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:31O1O1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;;s1s3s8;s2s3;s4s8s10;s6;s7;s6;s7;s8;s12s13;s16;s4s18;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8470487 0.2551670 0.2322326 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= 9591 NPrTT= 49890 LenC2= 8702 LenP2D= 28846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.93D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -837.316068358939 -837.394253043751 -0.078184684811 -837.545160549267 -0.150907505516 -836.796342120217 0.748818429051 -837.633202717717 -0.836860597500 -837.685239253339 -0.052036535622 -837.687622115142 -0.002382861802 -837.687747460305 -0.000125345164 -837.687782474953 -0.000035014648 -837.687787192897 -0.000004717944 -837.687783643939 0.000003548958 -837.687783759327 -0.000000115388 -837.687783850475 -0.000000091149 -837.687784048243 -0.000000197768 -837.687784073531 -0.000000025287 -837.687784073918 -0.000000000387 -837.687784074087 -0.000000000169 -837.687784074114 -0.000000000026 -837.687784074104 0.000000000010 -837.687784074 19 8.336568560307e+02 -4.654852834103e+03 1.631595548093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604906. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 4.86D+02 1.11D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.82D+02 1.93D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 8.45D-01 7.88D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 9.68D-04 2.37D-03. 78 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 1.59D-07 3.07D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.21D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.03D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.568 1.203 159.540 1.024 7.075 120.869 440.532 0.413 367.028 0.481 74.846 261.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2375.500S Thu Nov 2 03:00:55 2017 -18.78025 -18.77850 -14.06928 -14.03648 -10.03961 -10.03563 -9.97901 -9.97109 -9.96116 -9.95787 -9.95274 -9.95113 -9.92572 -9.92554 -9.91049 -9.90640 -9.90628 -9.89476 -9.89392 -0.99700 -0.97998 -0.90854 -0.89120 -0.79582 -0.77150 -0.74526 -0.71729 -0.69158 -0.65045 -0.63809 -0.61840 -0.61592 -0.58193 -0.56154 -0.52855 -0.52161 -0.49175 -0.48596 -0.46248 -0.45224 -0.43968 -0.41895 -0.41868 -0.40181 -0.39308 -0.38652 -0.38052 -0.37838 -0.37675 -0.37221 -0.37120 -0.36496 -0.36386 -0.35628 -0.33351 -0.31114 -0.31034 -0.30941 -0.29235 -0.27416 -0.26266 -0.25936 -0.23463 -0.22940 -0.22233 -0.21872 -0.13561 -0.10549 -0.04758 -0.03937 -0.03546 0.00082 0.07623 0.07926 0.08101 0.08636 0.08977 0.09777 0.10609 0.11127 0.13197 0.13358 0.13885 0.14305 0.14723 0.15068 0.15268 0.16051 0.16629 0.16966 0.17739 0.18524 0.18693 0.19695 0.20902 0.21095 0.22093 0.23791 0.24386 0.24465 0.24839 0.25564 0.25641 0.26442 0.28235 0.28716 0.30063 0.30117 0.30519 0.30911 0.31384 0.31891 0.33489 0.34084 0.34601 0.35299 0.36349 0.36764 0.37175 0.37325 0.38338 0.38763 0.39647 0.39775 0.40904 0.41215 0.41586 0.42293 0.42875 0.43240 0.45026 0.45130 0.45978 0.47053 0.47578 0.48961 0.50748 0.51779 0.53279 0.53428 0.55055 0.55328 0.57168 0.57912 0.60450 0.61967 0.62443 0.63363 0.63682 0.64810 0.66484 0.67625 0.69001 0.72230 0.72335 0.75088 0.75764 0.78442 0.79456 0.80575 0.83650 0.84570 0.86450 0.89374 0.89961 0.91221 0.93626 0.95053 0.95866 0.98805 0.99537 0.99980 1.01787 1.03222 1.07769 1.08537 1.09146 1.10965 1.12509 1.13859 1.14951 1.16727 1.18304 1.19421 1.20122 1.22007 1.26183 1.27954 1.33366 1.36461 1.44243 1.44663 1.52739 1.68967 1.74331 22.25942 22.35036 22.43744 22.50226 22.54361 22.55309 22.58598 22.59610 22.62979 22.63995 22.64583 22.68542 22.69136 22.72019 22.79776 31.50535 31.53402 41.53132 41.55405 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 26 27 28 29 30 31 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.175705 -0.148382 -0.394972 0.055225 0.229663 0.372424 0.372320 0.242988 0.052894 0.129075 -0.184712 -0.422755 -0.423293 -0.827526 -0.828978 -0.275588 -0.223453 -0.143601 -0.341833 0.235856 0.235573 0.228718 0.272144 0.230052 0.229327 0.267791 0.232739 0.278238 0.227758 0.241167 0.256847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.175705 -0.148382 -0.394972 0.055225 0.229663 0.372424 0.372320 0.242988 0.052894 0.129075 -0.184712 -0.186899 -0.187720 -0.096611 -0.099121 0.002650 0.004305 0.097566 -0.084986 0.00000 8.33417321e-01 7.06214174e-01 5.94710392e-01 2.54568359e+02 1.20291019e+00 1.59540152e+02 1.02386640e+00 7.07549430e+00 1.20868600e+02 -5.1368 -3.1176 0.0006 0.0008 0.0009 2.1677 36.5090 44.2052 65.1380 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4984 44.1982 65.1355 123.9251 126.8853 135.9537 141.0601 155.9773 186.4977 209.6941 224.6104 252.8051 305.5750 318.2458 349.2232 350.2953 412.5073 432.9031 483.0103 519.8557 520.4673 523.3289 532.9612 547.8256 568.9967 655.4800 673.2864 701.9662 722.7342 724.7886 749.8183 782.3173 808.0100 830.6909 831.9577 876.2133 900.5232 920.5945 956.0629 982.4268 988.2341 999.1578 1019.0578 1038.1357 1044.9509 1049.6464 1056.4120 1077.3497 1083.8537 1123.9041 1161.0818 1180.4737 1220.3209 1263.0133 1268.6027 1275.4349 1323.7889 1350.6979 1370.8384 1396.2305 1397.4597 1402.0407 1442.0320 1444.8786 1457.0664 1469.2866 1469.5558 1485.9066 1488.8879 1568.6306 1595.5107 1604.0390 1604.9229 1635.8345 1687.8117 2981.4187 2982.2106 3061.7287 3062.3722 3092.2583 3092.6344 3126.6410 3138.3719 3145.2207 3159.9394 3160.1554 3178.9837 4.8047 5.2453 4.8354 1.8902 4.4330 4.1412 1.1618 1.6196 6.1234 4.7217 2.7989 7.5969 4.0958 4.0989 4.3676 5.7240 4.2376 4.2763 3.7714 5.3980 3.1895 5.6331 6.1799 5.1128 8.5150 8.1917 5.1710 5.3944 6.0409 4.9467 4.8911 1.2193 3.3224 2.1499 4.9475 7.8461 1.3085 2.6048 1.4040 1.3449 1.5983 1.4021 3.2268 2.0286 1.7172 1.5332 2.6200 4.8715 2.6499 2.2785 1.5517 1.1655 3.8501 1.5735 3.7056 2.0700 4.8319 6.9059 7.5599 1.2393 1.2381 2.5344 2.1339 2.4333 1.9036 1.0772 1.0521 1.2413 1.2832 7.8146 7.3923 5.8459 7.7818 12.3564 12.6274 1.0372 1.0372 1.0976 1.0976 1.0988 1.0987 1.0857 1.0920 1.0891 1.0996 1.0924 1.1000 0.0038 0.0060 0.0121 0.0171 0.0421 0.0451 0.0136 0.0232 0.1255 0.1223 0.0832 0.2861 0.2253 0.2446 0.3138 0.4138 0.4248 0.4722 0.5184 0.8595 0.5091 0.9090 1.0342 0.9041 1.6242 2.0737 1.3811 1.5661 1.8591 1.5311 1.6202 0.4397 1.2780 0.8741 2.0176 3.5491 0.6252 1.3007 0.7561 0.7648 0.9196 0.8247 1.9743 1.2881 1.1047 0.9953 1.7227 3.3314 1.8341 1.6957 1.2325 0.9569 3.3780 1.4789 3.5137 1.9840 4.9889 7.4231 8.3702 1.4235 1.4246 2.9353 2.6144 2.9931 2.3812 1.3701 1.3387 1.6148 1.6760 11.3292 11.0874 8.8620 11.8097 19.4814 21.1939 5.4318 5.4347 6.0624 6.0649 6.1904 6.1913 6.2532 6.3370 6.3475 6.4691 6.4273 6.5494 0.3957 2.2296 1.1528 4.9152 0.9973 4.3913 0.2279 1.8779 0.1966 1.9401 0.1975 1.9383 5.2621 1.6251 1.1714 5.9716 1.1881 0.1557 0.0624 3.8785 0.7233 1.6119 8.9167 1.8933 3.1814 11.9780 4.7677 12.2487 11.1449 29.0732 3.8210 54.0634 11.5139 18.4505 20.5404 14.0180 0.0124 4.5726 0.0589 0.3929 4.8173 0.4621 3.1734 29.5364 45.5875 0.5400 23.3404 28.5651 0.1532 25.3007 8.0342 2.2447 6.1417 0.2935 27.1354 3.1409 248.1370 26.8941 4.8580 24.3655 1.6419 20.6319 4.7662 12.0359 1.2868 43.3908 2.0196 34.2210 53.2602 28.6200 12.4969 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