Gaussian 09 GINC-KIMIK2079 CBGUSER 000252984 EM64L-G09RevD.01 15-Feb-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 240.17599999999987 0 1 AuxInfo=1/0/N:13,18,16,17,11,12,8,14,15,9,7,10,6,19,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:31O1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s3s8;s2;s7;s7;s9;s10;s5s10;s11;s12;s16s17;s1s4s14;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15424.inp" -scrdir="/scratch/" chk=000252984.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 000252984 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 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 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 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 3 6 10 9 5 19 31 15 7 8 11 12 9 20 13 14 15 16 21 17 22 23 24 25 19 26 27 18 28 18 29 30 1.2133 1.3838 1.4234 1.4235 1.3562 1.3426 1.4496 1.0305 1.3189 1.4639 1.3865 1.4038 1.4041 1.4439 1.0711 1.4771 1.3657 1.4637 1.3972 1.0899 1.397 1.0897 1.1028 1.0988 1.1027 1.4539 1.0932 1.1027 1.3988 1.0897 1.3991 1.0898 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 5 5 19 4 2 2 7 6 6 11 6 6 9 3 3 8 2 2 14 7 7 16 7 7 17 9 9 9 23 23 24 10 10 19 5 5 10 11 11 18 12 12 18 16 16 17 1 1 4 2 2 2 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 9 19 31 31 15 7 8 8 11 12 12 9 20 20 8 13 13 14 15 15 16 21 21 17 22 22 23 24 25 24 25 25 19 26 26 10 27 27 18 28 28 18 29 29 17 30 30 4 14 14 110.3859 119.0821 130.5221 106.735 124.9803 115.3016 119.7149 119.0816 125.2689 106.2589 128.4563 119.6453 120.0657 120.2674 106.6511 127.3936 125.9536 109.9683 122.9186 127.1131 123.2002 118.3044 118.4953 119.651 120.0217 120.3273 119.6435 120.0683 120.2882 111.327 112.0285 111.3541 107.6454 106.5783 107.6463 121.0794 124.1925 114.7266 122.2947 117.5457 120.1578 120.1626 119.8426 119.9947 120.1685 119.8476 119.9838 120.1054 119.9584 119.9362 116.9568 128.9827 114.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 3 3 10 10 3 3 6 6 2 2 19 31 5 5 31 31 4 4 2 2 8 8 2 2 7 7 6 6 12 12 6 6 11 11 6 6 20 20 3 3 3 8 8 8 2 2 15 15 2 2 14 14 7 7 21 21 7 7 22 22 10 10 26 26 11 11 28 28 12 12 29 29 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 3 3 6 6 6 6 10 10 10 10 9 9 5 5 19 19 19 19 15 15 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 9 9 7 8 7 8 14 15 14 15 8 13 15 15 1 14 1 14 10 27 11 12 11 12 9 20 9 20 16 21 16 21 17 22 17 22 3 13 3 13 23 24 25 23 24 25 19 26 19 26 5 27 5 27 18 28 18 28 18 29 18 29 1 4 1 4 17 30 17 30 16 30 16 30 -0.2767 178.7012 -178.4169 0.2351 2.7581 -178.5899 -166.7504 13.1265 11.9892 -168.1338 0.2103 -179.8552 0.6551 179.9987 179.6392 -0.3778 0.3225 -179.6945 -0.101 -179.6157 -105.5611 76.1234 76.0916 -102.2239 -0.0997 -179.6449 178.4949 -1.0504 -178.7552 1.2995 -0.4432 179.6116 178.715 -1.2666 0.4102 -179.5715 -0.0678 -179.9988 179.4859 -0.4452 59.0459 179.6434 -59.7391 -121.0313 -0.4338 120.1837 -179.1549 1.3009 0.9684 -178.5758 179.4106 -1.087 -0.7065 178.7958 0.1592 -179.7395 -179.8957 0.2056 -0.093 179.7668 179.8886 -0.2515 179.5129 -0.4676 -0.9022 179.1173 0.1563 -179.753 -179.9452 0.1455 -0.1897 179.7197 179.9507 -0.14 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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= 8628 LenP2D= 28544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.39D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.01048 0.01241 0.01368 0.01378 0.01396 0.01590 0.01624 0.01644 0.01760 0.01834 0.01875 0.01967 0.02029 0.02062 0.02085 0.02102 0.02104 0.02109 0.02110 0.02115 0.02120 0.02256 0.02318 0.03752 0.04252 0.07411 0.07420 0.14395 0.14910 0.15989 0.15995 0.15999 0.16000 0.16000 0.16003 0.16009 0.16024 0.16040 0.16064 0.19781 0.22001 0.22008 0.22691 0.23473 0.23515 0.23753 0.24665 0.24764 0.24983 0.25087 0.25549 0.28377 0.31436 0.33356 0.33385 0.33419 0.33816 0.34205 0.34466 0.34832 0.34842 0.34848 0.34861 0.34878 0.35613 0.36482 0.36756 0.37147 0.37692 0.38584 0.41512 0.41665 0.42688 0.43017 0.43654 0.45227 0.45544 0.45862 0.46070 0.47013 0.48823 0.51815 0.53128 0.56712 0.57749 0.84881 RFO step: Lambda=-6.90725221D-07. 1 2 3 0.00140878 0.00000106 0.00000000 0.00000077 0.00000055 0.00000055 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 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 2.39541 2.67101 2.66123 2.68749 2.57166 2.59360 2.70167 1.93521 2.52496 2.79460 2.65025 2.68495 2.68821 2.71011 2.05591 2.84252 2.62339 2.74358 2.66806 2.07066 2.66473 2.06979 2.08713 2.08272 2.08731 2.75876 2.06107 2.05912 2.67190 2.06998 2.67432 2.06967 2.06983 1.94915 2.03667 2.29081 1.82872 2.23121 2.00702 2.04479 2.03006 2.20692 1.84050 2.23163 2.08484 2.12174 2.07495 1.86816 2.19573 2.21741 1.93814 2.10286 2.24217 2.15613 2.04357 2.08322 2.10415 2.08120 2.09768 2.10192 2.09152 2.08966 1.93839 1.93187 1.93988 1.88947 1.87327 1.88883 2.10424 2.14867 2.03026 2.14256 2.03628 2.10417 2.09743 2.08933 2.09638 2.09985 2.08816 2.09516 2.08798 2.09808 2.09713 2.09849 2.21009 1.97457 -0.01201 3.02076 -3.03509 0.01470 0.23594 -2.99746 -2.64671 0.47005 0.36022 -2.80620 0.00448 3.14053 0.02107 -3.14068 3.12138 -0.01178 0.00031 -3.13284 -0.00253 -3.12431 -2.40786 0.79640 0.84589 -2.23303 -0.01123 -3.09052 3.03682 -0.04247 -3.09036 0.07022 -0.00975 -3.13235 3.09355 -0.03397 0.01428 -3.11324 0.00435 -3.13114 3.08263 -0.05286 1.02891 3.12827 -1.05537 -2.11930 -0.01994 2.07961 -3.13417 0.01341 0.03279 -3.10281 -3.14155 -0.02052 -0.02371 3.09732 -0.00132 -3.13331 3.12111 -0.01089 -0.00779 3.13829 3.11975 -0.01736 3.13445 -0.01623 -0.01274 3.11976 0.00798 -3.13346 3.13994 -0.00151 -0.00345 3.13800 3.13364 -0.00810 0.00021 -0.00013 -0.00006 -0.00006 0.00003 -0.00020 0.00001 0.00004 0.00019 -0.00005 -0.00003 -0.00001 -0.00006 0.00002 -0.00002 0.00002 0.00004 -0.00018 -0.00006 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00013 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00010 0.00005 -0.00014 -0.00007 0.00004 0.00003 -0.00007 -0.00004 -0.00007 -0.00002 0.00009 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00010 0.00002 0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00008 -0.00004 0.00012 -0.00004 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00008 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00037 0.00014 -0.00017 0.00001 0.00005 0.00012 -0.00030 0.00000 0.00021 0.00010 0.00007 0.00004 0.00001 -0.00012 0.00009 0.00019 0.00017 -0.00016 0.00006 0.00004 0.00005 0.00007 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00007 0.00006 0.00002 0.00007 0.00002 0.00003 -0.00002 0.00011 0.00000 -0.00007 0.00015 0.00003 -0.00018 -0.00022 -0.00013 0.00008 0.00006 0.00010 -0.00009 0.00000 -0.00006 -0.00010 0.00015 0.00006 -0.00013 0.00007 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00009 0.00008 -0.00007 -0.00013 -0.00005 0.00007 0.00012 0.00008 -0.00010 -0.00011 0.00021 0.00008 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-0.00008 -0.00013 -0.00012 -0.00023 -0.00083 -0.00065 -0.00124 -0.00080 -0.00009 -0.00045 0.00026 -0.00011 -0.00021 0.00047 0.00038 0.00024 -0.00002 -0.00035 -0.00062 0.00112 0.00060 0.00039 -0.00013 -0.00141 -0.00149 -0.00153 -0.00084 -0.00093 -0.00096 0.00038 0.00026 -0.00009 -0.00020 -0.00037 -0.00039 0.00006 0.00004 -0.00021 -0.00008 -0.00011 0.00001 -0.00003 0.00007 0.00023 0.00034 -0.00056 0.00018 -0.00045 0.00028 -0.00018 0.00011 -0.00030 -0.00002 0.00030 0.00001 0.00019 -0.00009 2.39581 2.67063 2.66122 2.68744 2.57171 2.59311 2.70176 1.93533 2.52544 2.79449 2.65024 2.68497 2.68810 2.71012 2.05586 2.84266 2.62362 2.74303 2.66791 2.07066 2.66466 2.06980 2.08705 2.08272 2.08726 2.75832 2.06108 2.05920 2.67187 2.06995 2.67423 2.06965 2.06981 1.94948 2.03674 2.29057 1.82849 2.23140 2.00740 2.04423 2.02986 2.20699 1.84033 2.23175 2.08476 2.12184 2.07495 1.86807 2.19563 2.21756 1.93829 2.10279 2.24209 2.15574 2.04359 2.08360 2.10415 2.08113 2.09775 2.10192 2.09149 2.08969 1.93818 1.93164 1.93980 1.88963 1.87352 1.88897 2.10387 2.14826 2.03104 2.14242 2.03598 2.10461 2.09743 2.08930 2.09641 2.09986 2.08806 2.09525 2.08798 2.09809 2.09712 2.09793 2.21051 1.97471 -0.01160 3.02240 -3.03517 0.01497 0.23435 -2.99869 -2.64721 0.47001 0.36130 -2.80467 0.00356 3.14007 0.02133 -3.14062 3.12179 -0.01205 0.00092 -3.13292 -0.00266 -3.12443 -2.40809 0.79557 0.84525 -2.23428 -0.01203 -3.09061 3.03637 -0.04221 -3.09048 0.07001 -0.00928 -3.13198 3.09379 -0.03399 0.01393 -3.11386 0.00547 -3.13054 3.08302 -0.05298 1.02750 3.12678 -1.05690 -2.12015 -0.02087 2.07864 -3.13379 0.01368 0.03271 -3.10301 3.14127 -0.02091 -0.02365 3.09736 -0.00152 -3.13339 3.12099 -0.01088 -0.00781 3.13836 3.11999 -0.01702 3.13389 -0.01606 -0.01320 3.12004 0.00780 -3.13336 3.13963 -0.00153 -0.00315 3.13801 3.13384 -0.00819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000048 0.005383 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.339401e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 3 6 10 9 5 19 31 15 7 8 11 12 9 20 13 14 15 16 21 17 22 23 24 25 19 26 27 18 28 18 29 30 1.2676 1.4134 1.4083 1.4222 1.3609 1.3725 1.4297 1.0241 1.3361 1.4788 1.4025 1.4208 1.4225 1.4341 1.0879 1.5042 1.3882 1.4518 1.4119 1.0957 1.4101 1.0953 1.1045 1.1021 1.1046 1.4599 1.0907 1.0896 1.4139 1.0954 1.4152 1.0952 1.0953 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 3 3 6 2 5 5 19 4 2 2 7 6 6 11 6 6 9 3 3 8 2 2 14 7 7 16 7 7 17 9 9 9 23 23 24 10 10 19 5 5 10 11 11 18 12 12 18 16 16 17 1 1 4 2 2 2 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 9 19 31 31 15 7 8 8 11 12 12 9 20 20 8 13 13 14 15 15 16 21 21 17 22 22 23 24 25 24 25 25 19 26 26 10 27 27 18 28 28 18 29 29 17 30 30 4 14 14 111.6783 116.6927 131.2536 104.7782 127.8388 114.9938 117.1581 116.314 126.4471 105.4527 127.8629 119.4523 121.5667 118.8857 107.0374 125.8061 127.0484 111.047 120.4851 128.467 123.5372 117.088 119.3597 120.559 119.2441 120.188 120.4311 119.8353 119.7288 111.0614 110.6879 111.1472 108.2584 107.3303 108.2217 120.5642 123.1096 116.3254 122.7596 116.6705 120.5601 120.1742 119.7098 120.1137 120.3126 119.6428 120.0441 119.6322 120.2113 120.1565 120.2346 126.6289 113.1345 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 10 3 3 10 10 3 3 6 6 2 2 19 31 5 5 31 31 4 4 2 2 8 8 2 2 7 7 6 6 12 12 6 6 11 11 6 6 20 20 3 3 3 8 8 8 2 2 15 15 2 2 14 14 7 7 21 21 7 7 22 22 10 10 26 26 11 11 28 28 12 12 29 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 3 3 6 6 6 6 10 10 10 10 9 9 5 5 19 19 19 19 15 15 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 9 9 7 8 7 8 14 15 14 15 8 13 15 15 1 14 1 14 10 27 11 12 11 12 9 20 9 20 16 21 16 21 17 22 17 22 3 13 3 13 23 24 25 23 24 25 19 26 19 26 5 27 5 27 18 28 18 28 18 29 18 29 1 4 1 4 17 30 17 30 16 30 16 -0.6879 173.0769 -173.8976 0.8424 13.5182 -171.7417 -151.6455 26.9317 20.6394 -160.7835 0.257 179.9389 1.2073 -179.9475 178.8416 -0.6747 0.018 -179.4983 -0.1451 -179.0095 -137.9599 45.6305 48.4662 -127.9434 -0.6437 -177.0737 173.9967 -2.4334 -177.0648 4.0233 -0.5585 -179.4705 177.2475 -1.9464 0.8182 -178.3757 0.2491 -179.4009 176.6215 -3.0285 58.952 179.2365 -60.4683 -121.4271 -1.1425 119.1526 -179.5746 0.7686 1.8789 -177.778 180.0025 -1.176 -1.3583 177.4633 -0.0754 -179.5255 178.8263 -0.6239 -0.4461 179.8108 178.7487 -0.9944 179.5906 -0.9301 -0.7301 178.7492 0.4573 -179.5342 179.9052 -0.0863 -0.1975 179.794 179.5445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17599999999987 AuxInfo=1/0/N:13,18,16,17,11,12,8,14,15,9,7,10,6,19,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:31O1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s3s8;s2;s7;s7;s9;s10;s5s10;s11;s12;s16s17;s1s4s14;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854371 0.000000 6.013298 1.383755 0.000000 2.273297 4.173680 4.934609 0.000000 3.525286 3.700403 4.120765 1.342561 0.000000 5.432869 1.423393 2.305002 5.261243 4.998788 0.000000 5.036514 2.564249 3.711687 5.470866 5.555948 1.463899 0.000000 6.777361 2.248022 2.293867 6.400267 5.930939 1.386522 2.567117 0.000000 7.045140 2.198853 1.356243 6.200977 5.458298 2.270393 3.707597 1.443920 0.000000 3.605945 1.423500 2.419918 2.754269 2.438226 2.585617 3.196049 3.648402 3.542211 0.000000 5.309574 3.532863 4.625016 6.104947 6.348427 2.479242 1.403808 3.339821 4.535669 4.051802 0.000000 4.992804 3.329483 4.504453 5.577175 5.777780 2.484784 1.404125 3.520391 4.590509 3.681519 2.435011 0.000000 8.441294 3.622206 2.489740 7.414550 6.519230 3.707870 5.103271 2.615489 1.477146 4.880542 5.849006 5.959004 0.000000 2.409450 2.453643 3.680514 2.435948 2.821255 3.105423 3.081208 4.406443 4.643085 1.365667 3.679314 3.393070 6.058572 0.000000 4.018350 2.478848 2.805799 2.294224 1.318945 3.849240 4.625515 4.666593 4.140909 1.463708 5.508846 4.996493 5.222392 2.432041 0.000000 5.516375 4.776991 5.953655 6.754572 7.217725 3.758938 2.421488 4.635823 5.889004 5.084611 1.397220 2.802782 7.198179 4.414664 6.537602 0.000000 5.214148 4.629185 5.860734 6.284180 6.723831 3.762333 2.421450 4.766592 5.930841 4.796206 2.802651 1.396966 7.287075 4.180476 6.114190 2.424363 0.000000 5.469515 5.224019 6.474690 6.835472 7.385143 4.258279 2.794580 5.222518 6.479281 5.398191 2.423432 2.423517 7.826847 4.631483 6.800855 1.398829 1.399100 0.000000 1.213272 3.784259 4.866668 1.449589 2.476939 4.553752 4.436296 5.841932 5.964476 2.455414 4.916432 4.526540 7.326142 1.453949 2.814931 5.415831 5.066592 5.483616 0.000000 7.619878 3.293771 3.319389 7.406941 6.987038 2.207627 2.962252 1.071140 2.246866 4.667990 3.511362 3.844637 2.980381 5.307273 5.731475 4.677786 4.931277 5.280010 6.757785 0.000000 5.731126 3.636369 4.534583 6.376015 6.529056 2.693432 2.165527 3.296607 4.370072 4.252849 1.089882 3.421797 5.572785 4.031015 5.642510 2.162848 3.892525 3.412889 5.276435 3.446129 0.000000 5.202091 3.279117 4.314712 5.451903 5.510072 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7.135838 7.654793 7.965322 8.080676 2.763575 5.330899 6.482980 1.788088 0.000000 8.840902 4.063553 2.823048 7.538576 6.530622 4.339781 5.732574 3.355596 2.163667 5.192363 6.538419 6.526333 1.104557 6.471645 5.274896 7.876797 7.866097 8.468220 7.645925 3.777003 6.295646 6.272400 1.779513 1.787752 0.000000 2.700157 2.783063 4.093503 3.395602 3.946892 2.953575 2.656640 4.273869 4.781448 2.184243 3.349926 2.805672 6.242040 1.090672 3.466058 4.013864 3.566927 4.107236 2.175547 5.038135 3.852154 3.017140 6.506775 6.805325 6.807669 0.000000 5.193337 2.673723 2.459022 3.283249 2.068722 4.044342 5.071311 4.570437 3.776092 2.214461 6.341936 5.188578 4.627565 3.439459 1.089639 7.457779 6.503279 7.530877 3.932015 5.636931 6.604203 4.495114 4.777780 5.653277 4.524772 4.378207 0.000000 7.002290 5.879252 6.959070 8.189571 8.625011 4.676890 3.449202 5.249932 6.616159 6.390944 2.173986 3.921382 7.819603 5.862479 7.827402 1.095385 3.440170 2.180161 6.920362 4.973162 2.505763 5.016491 8.363075 7.671440 8.592734 4.855206 8.425912 0.000000 5.374845 5.274471 6.579842 6.195378 6.662956 4.701152 3.447750 5.838236 6.836888 5.191356 3.918521 2.171549 8.254875 4.661746 6.206478 3.439337 1.095224 2.180434 5.247894 6.104120 5.014183 2.495004 8.986040 8.513300 8.574507 4.195335 6.881043 4.347639 0.000000 6.511247 6.385826 7.671006 7.824214 8.407024 5.417903 3.940217 6.344664 7.622652 6.551079 3.442432 3.442628 8.981672 5.858092 7.837443 2.181143 2.181709 1.095308 6.599234 6.289336 4.348903 4.343590 9.651803 9.006292 9.539909 4.992484 8.540275 2.514632 2.513786 0.000000 2.542051 5.170699 5.866744 1.024067 2.029805 6.250055 6.456832 7.389847 7.151280 3.753989 7.495993 6.072241 8.322548 3.344098 3.204236 8.101235 6.801743 7.789294 2.104566 8.408845 8.009312 5.499797 8.369408 9.256049 8.467797 4.245729 4.087491 9.001852 6.833751 8.498293 0.000000 0.4040473 0.3533585 0.2027566 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 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 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= 8612 LenP2D= 28412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.22D-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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.455332293316 -832.801448391985 0.653883901331 -833.426661618092 -0.625213226107 -833.752805015474 -0.326143397382 -833.777139799153 -0.024334783679 -833.791054621460 -0.013914822307 -833.792494574929 -0.001439953469 -833.792905180489 -0.000410605559 -833.792980164104 -0.000074983616 -833.793029137332 -0.000048973227 -833.793035516718 -0.000006379386 -833.793038193478 -0.000002676760 -833.792971851300 0.000066342178 -833.792972070208 -0.000000218908 -833.792972064352 0.000000005855 -833.792972262898 -0.000000198545 -833.792972278008 -0.000000015110 -833.792972279560 -0.000000001552 -833.792972279655 -0.000000000095 -833.792972279638 0.000000000017 -833.792972279663 -0.000000000025 -833.792972280 21 8.305048052858e+02 -4.591713326381e+03 1.602288999965e+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. -1.16080508e+00 1.09287422e+00 -1.00494131e-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 7 7 7 7 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 0.071132113 0.033207696 0.012393903 0.001881172 0.015263602 -0.000612655 -0.012456091 -0.018404328 -0.000391942 -0.000896600 0.009884019 0.002195834 -0.005136129 -0.024752408 -0.005499865 0.003303883 -0.010504651 0.000324276 -0.005127977 -0.004370852 0.000080249 -0.002604527 -0.016420510 0.001239772 0.018445613 0.012806294 -0.000785524 -0.019113180 -0.011222404 -0.003902073 -0.002683486 0.000799961 0.005973194 -0.000068844 -0.001499477 -0.006387215 -0.012916203 -0.009437078 0.000483910 0.018517945 0.012203706 0.004795065 -0.021522694 0.011039820 0.000931885 0.002950899 0.006128510 0.009408153 0.004847071 0.002071784 -0.010231189 0.008260828 0.008332604 -0.000190254 -0.048779766 -0.037066446 -0.011949813 -0.004104814 0.011418191 0.000110826 -0.001831093 -0.001590851 0.002689639 -0.001383735 -0.002134429 -0.002669152 -0.000484821 -0.001055055 0.001392670 0.000532947 0.002662534 0.000060056 -0.000757971 -0.000995250 -0.001485982 -0.001084954 -0.002944642 -0.000444300 0.007691941 0.003785095 0.001377978 0.001072555 0.001995626 0.003216337 0.001628926 0.000980442 -0.003304384 0.002752432 0.002800130 -0.000130467 -0.002065439 0.007018362 0.001311068 0.071132113 0.012866104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.804968315076 -833.805007738744 -0.000039423669 -833.805003573218 0.000004165527 -833.805008435018 -0.000004861800 -833.805008510953 -0.000000075935 -833.805008552771 -0.000000041818 -833.805008555650 -0.000000002879 -833.805008555857 -0.000000000207 -833.805008555894 -0.000000000037 -833.805008555871 0.000000000024 -833.805008556 10 8.298388091041e+02 -4.567117669679e+03 1.590319484850e+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. (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 -18.737471 -14.099200 -14.080584 -14.067217 -14.031941 -10.013508 -9.992787 -9.966808 -9.955458 -9.948240 -9.941402 -9.935254 -9.923911 -9.923696 -9.922282 -9.921933 -9.921650 -9.916438 -9.905433 -0.981357 -0.974946 -0.930496 -0.817772 -0.798884 -0.775551 -0.750022 -0.731250 -0.691528 -0.686259 -0.669573 -0.626539 -0.604672 -0.577942 -0.564952 -0.545191 -0.524954 -0.520496 -0.501649 -0.481711 -0.460193 -0.431522 -0.428462 -0.416045 -0.412725 -0.406260 -0.403875 -0.395314 -0.389092 -0.386799 -0.373501 -0.369503 -0.356515 -0.351311 -0.340300 -0.329673 -0.324331 -0.318502 -0.301753 -0.266992 -0.264134 -0.249855 -0.243053 -0.233096 -0.220675 -0.211548 -0.207914 -0.107981 -0.073481 -0.054935 -0.048406 -0.020661 0.012534 0.057062 0.063770 0.069156 0.079889 0.086625 0.088660 0.106328 0.112729 0.118604 0.121025 0.127868 0.133561 0.135189 0.141672 0.150034 0.158067 0.163285 0.171939 0.173897 0.181104 0.190744 0.195276 0.200136 0.212330 0.217410 0.230347 0.240834 0.247739 0.258764 0.259936 0.265451 0.272978 0.281066 0.285466 0.290073 0.296194 0.300297 0.304832 0.314712 0.330970 0.338706 0.340668 0.342156 0.350412 0.356341 0.361636 0.370112 0.372856 0.378051 0.386638 0.394745 0.397763 0.405994 0.412757 0.417936 0.430984 0.434227 0.443522 0.445013 0.454047 0.461367 0.473869 0.485043 0.490236 0.499212 0.508397 0.514899 0.530219 0.539478 0.564119 0.587615 0.590517 0.595894 0.602400 0.612835 0.618049 0.622377 0.624571 0.640247 0.649136 0.660428 0.682776 0.699234 0.722718 0.739564 0.754863 0.784070 0.798792 0.828433 0.832454 0.847320 0.867460 0.876017 0.890074 0.901366 0.926000 0.932723 0.956846 0.972240 0.978266 1.004400 1.022850 1.032300 1.053892 1.060385 1.069132 1.076942 1.088364 1.109454 1.147299 1.177419 1.222500 1.229271 1.269688 1.288361 1.312951 1.352631 1.357889 1.425943 1.473206 1.495072 1.516123 1.707064 22.269152 22.322952 22.447140 22.500149 22.502111 22.540004 22.584621 22.587139 22.624214 22.657779 22.665960 22.681049 22.722467 22.762566 31.389583 31.478971 31.490006 31.526919 41.565403 29.117745 22.044812 22.045213 22.047674 22.047256 15.957143 15.956045 15.954472 15.953385 15.955178 15.954207 15.952980 15.954193 15.954656 15.955712 15.955825 15.956196 15.953313 15.955943 1.950193 2.031871 2.513096 1.800684 1.535354 2.073848 1.799724 1.720218 1.608063 1.724949 1.522572 1.641148 1.807652 1.624282 1.467377 1.595005 1.626644 1.498425 1.264613 1.561086 1.305491 1.254505 1.398412 1.369861 1.380265 1.406839 1.385885 1.326624 1.191337 1.301152 1.127344 1.510629 2.199263 1.316069 1.086724 1.566353 1.430642 1.359827 1.298786 2.001548 1.493355 1.751204 1.155253 1.569905 1.525761 1.831199 2.336423 1.752102 1.684406 1.479431 1.689529 2.016675 1.638138 2.059178 1.610476 1.851461 1.440475 1.640190 1.464537 1.211823 1.965948 1.628916 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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 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AuxInfo=1/0/N:13,18,16,17,11,12,8,14,15,9,7,10,6,19,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:31O1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s3s8;s2;s7;s7;s9;s10;s5s10;s11;s12;s16s17;s1s4s14;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000252984 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:13,18,16,17,11,12,8,14,15,9,7,10,6,19,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:31O1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s3s8;s2;s7;s7;s9;s10;s5s10;s11;s12;s16s17;s1s4s14;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16135.inp" -scrdir="/scratch/" chk=000252984-Freq.chk nprocshared=4 mem=3GB #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 000252984 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 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 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| 0.000420 0.000095 0.029959 0.008924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.854139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.1543601062 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 0 240.17599999999987 AuxInfo=1/0/N:13,18,16,17,11,12,8,14,15,9,7,10,6,19,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:31O1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s3s8;s2;s7;s7;s9;s10;s5s10;s11;s12;s16s17;s1s4s14;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.907447 0.000000 6.027725 1.413436 0.000000 2.340044 4.148070 4.886526 0.000000 3.635280 3.698279 4.098902 1.372475 0.000000 5.499876 1.408262 2.334856 5.234222 4.984716 0.000000 5.217140 2.577714 3.760003 5.504860 5.576379 1.478837 0.000000 6.817040 2.236633 2.304452 6.365794 5.914209 1.402449 2.588387 0.000000 7.045744 2.197964 1.360867 6.150720 5.438013 2.280833 3.725868 1.434130 0.000000 3.665269 1.422157 2.413764 2.730183 2.447961 2.578170 3.237720 3.636985 3.524551 0.000000 5.908426 3.739021 4.790816 6.578169 6.783061 2.504384 1.420815 3.189180 4.506926 4.419902 0.000000 4.855900 3.193204 4.480799 5.209037 5.397727 2.532415 1.422542 3.722671 4.690518 3.424406 2.448478 0.000000 8.428842 3.641977 2.488276 7.357954 6.492123 3.751790 5.154690 2.646354 1.504197 4.871674 5.802414 6.134024 0.000000 2.438479 2.476135 3.671615 2.411471 2.856928 3.144386 3.228384 4.419514 4.622617 1.388239 4.191540 3.235259 6.036862 0.000000 4.105124 2.451686 2.782711 2.301048 1.336149 3.800985 4.597511 4.624005 4.112453 1.451838 5.841684 4.618656 5.201309 2.451817 0.000000 6.232860 4.968476 6.119081 7.269466 7.660481 3.804749 2.460063 4.545157 5.884209 5.444176 1.411874 2.826007 7.177340 4.961709 6.858920 0.000000 5.241016 4.569244 5.877364 6.055010 6.463026 3.820980 2.458471 4.932657 6.024346 4.668947 2.823306 1.410116 7.446690 4.180780 5.849780 2.445518 0.000000 5.925605 5.308715 6.580626 7.039490 7.523086 4.322641 2.844926 5.272595 6.533609 5.550313 2.449345 2.450632 7.905711 4.958706 6.865562 1.413909 1.415188 0.000000 1.267595 3.803977 4.849122 1.429665 2.516941 4.590943 4.575844 5.857053 5.942029 2.473772 5.480668 4.311824 7.293752 1.459871 2.842726 6.052668 5.014431 5.847333 0.000000 7.671253 3.292602 3.349136 7.385930 6.982316 2.221663 2.960698 1.087943 2.262833 4.668253 3.166822 4.134810 3.041562 5.333361 5.698971 4.418227 5.155527 5.278345 6.788418 0.000000 6.475052 3.942933 4.764554 7.069027 7.197644 2.704800 2.177273 2.996082 4.288738 4.781524 1.095747 3.440084 5.432405 4.668097 6.186661 2.179424 3.918968 3.442946 6.007124 2.817046 0.000000 4.708280 2.990895 4.208355 4.654004 4.706369 2.759321 2.184856 3.939874 4.629519 3.031865 3.443259 1.095284 6.045983 3.068682 3.973944 3.921112 2.172527 3.440406 4.009692 4.519181 4.347736 0.000000 8.559647 4.058153 2.811875 7.444689 6.569802 4.349154 5.783365 3.366325 2.162521 5.130331 6.364864 6.827729 1.104460 6.261951 5.358294 7.770005 8.151504 8.569378 7.437759 3.817965 5.892214 6.755762 0.000000 9.162671 4.344697 3.396069 8.269172 7.476818 4.112794 5.371814 2.787271 2.156069 5.677430 5.808536 6.436560 1.102128 6.746777 6.164140 7.135838 7.654793 7.965322 8.080676 2.763575 5.330900 6.482980 1.788088 0.000000 8.840902 4.063552 2.823048 7.538576 6.530621 4.339780 5.732574 3.355596 2.163666 5.192363 6.538418 6.526332 1.104557 6.471644 5.274896 7.876797 7.866096 8.468219 7.645924 3.777003 6.295646 6.272400 1.779513 1.787752 0.000000 2.700157 2.783062 4.093503 3.395602 3.946892 2.953575 2.656640 4.273868 4.781448 2.184243 3.349927 2.805672 6.242039 1.090672 3.466058 4.013864 3.566928 4.107236 2.175546 5.038136 3.852154 3.017140 6.506774 6.805325 6.807668 0.000000 5.193337 2.673723 2.459022 3.283249 2.068721 4.044343 5.071312 4.570437 3.776093 2.214462 6.341936 5.188578 4.627564 3.439460 1.089639 7.457779 6.503279 7.530877 3.932015 5.636931 6.604203 4.495114 4.777779 5.653277 4.524772 4.378207 0.000000 7.002290 5.879252 6.959071 8.189572 8.625011 4.676890 3.449202 5.249932 6.616160 6.390944 2.173986 3.921382 7.819603 5.862479 7.827402 1.095385 3.440169 2.180161 6.920362 4.973162 2.505763 5.016491 8.363076 7.671441 8.592734 4.855206 8.425913 0.000000 5.374845 5.274471 6.579842 6.195378 6.662956 4.701152 3.447750 5.838235 6.836888 5.191356 3.918521 2.171550 8.254875 4.661746 6.206478 3.439336 1.095225 2.180433 5.247894 6.104121 5.014182 2.495005 8.986040 8.513300 8.574507 4.195335 6.881043 4.347639 0.000000 6.511247 6.385825 7.671006 7.824214 8.407023 5.417903 3.940217 6.344663 7.622652 6.551079 3.442431 3.442628 8.981672 5.858091 7.837443 2.181143 2.181709 1.095308 6.599233 6.289336 4.348903 4.343589 9.651803 9.006292 9.539909 4.992484 8.540275 2.514632 2.513785 0.000000 2.542051 5.170699 5.866743 1.024066 2.029805 6.250055 6.456833 7.389847 7.151280 3.753989 7.495994 6.072241 8.322548 3.344098 3.204236 8.101235 6.801743 7.789294 2.104566 8.408845 8.009312 5.499797 8.369408 9.256049 8.467796 4.245730 4.087491 9.001852 6.833751 8.498292 0.000000 C14H12N4O 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 0 240.17599999999987 AuxInfo=1/0/N:13,18,16,17,11,12,8,14,15,9,7,10,6,19,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:31O1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s6;s3s8;s2;s7;s7;s9;s10;s5s10;s11;s12;s16s17;s1s4s14;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4040473 0.3533585 0.2027566 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= 8612 LenP2D= 28412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.22D-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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -833.468326055737 -832.712476738530 0.755849317206 -833.415947895183 -0.703471156653 -833.722425036542 -0.306477141358 -833.787428694665 -0.065003658124 -833.799523394667 -0.012094700001 -833.803807148064 -0.004283753397 -833.804847163455 -0.001040015391 -833.805053677938 -0.000206514483 -833.805100784984 -0.000047107046 -833.805103084747 -0.000002299763 -833.805031111378 0.000071973370 -833.805030901121 0.000000210257 -833.805031637888 -0.000000736767 -833.805031845990 -0.000000208102 -833.805031897794 -0.000000051804 -833.805031901314 -0.000000003520 -833.805031901797 -0.000000000483 -833.805031901877 -0.000000000080 -833.805031901876 0.000000000001 -833.805031902 20 8.298387331408e+02 -4.567117575121e+03 1.590319449972e+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= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604892. 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= 6.63D+02 1.10D+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= 2.22D+02 2.20D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.63D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 1.60D-03 3.47D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 2.56D-07 4.42D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.97D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 3.02D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.219 -0.198 246.246 18.826 2.973 109.471 391.255 1.660 520.124 62.764 24.463 213.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2175.600S 2018-02-15T13:04:04.000+01:00 -18.73747 -14.09920 -14.08058 -14.06721 -14.03194 -10.01351 -9.99279 -9.96680 -9.95545 -9.94824 -9.94140 -9.93526 -9.92391 -9.92369 -9.92228 -9.92193 -9.92165 -9.91644 -9.90543 -0.98136 -0.97495 -0.93050 -0.81777 -0.79889 -0.77555 -0.75002 -0.73125 -0.69153 -0.68626 -0.66957 -0.62654 -0.60467 -0.57794 -0.56495 -0.54519 -0.52495 -0.52050 -0.50165 -0.48171 -0.46019 -0.43152 -0.42846 -0.41604 -0.41273 -0.40626 -0.40388 -0.39531 -0.38909 -0.38680 -0.37350 -0.36950 -0.35652 -0.35131 -0.34030 -0.32967 -0.32433 -0.31850 -0.30175 -0.26699 -0.26413 -0.24985 -0.24305 -0.23310 -0.22068 -0.21155 -0.20792 -0.10798 -0.07348 -0.05493 -0.04841 -0.02067 0.01254 0.05706 0.06377 0.06915 0.07989 0.08662 0.08865 0.10633 0.11273 0.11860 0.12102 0.12788 0.13356 0.13519 0.14166 0.15003 0.15806 0.16328 0.17195 0.17388 0.18111 0.19074 0.19527 0.20013 0.21234 0.21740 0.23035 0.24083 0.24774 0.25874 0.25993 0.26544 0.27298 0.28107 0.28548 0.29007 0.29623 0.30032 0.30485 0.31469 0.33097 0.33869 0.34069 0.34214 0.35041 0.35634 0.36163 0.37011 0.37288 0.37804 0.38663 0.39472 0.39776 0.40600 0.41277 0.41794 0.43099 0.43423 0.44352 0.44502 0.45406 0.46138 0.47389 0.48504 0.49023 0.49920 0.50838 0.51491 0.53023 0.53948 0.56412 0.58760 0.59050 0.59590 0.60236 0.61284 0.61806 0.62234 0.62456 0.64022 0.64913 0.66040 0.68277 0.69923 0.72272 0.73957 0.75486 0.78405 0.79877 0.82841 0.83245 0.84734 0.86746 0.87601 0.89008 0.90137 0.92600 0.93273 0.95685 0.97226 0.97827 1.00441 1.02287 1.03229 1.05388 1.06039 1.06912 1.07695 1.08837 1.10947 1.14729 1.17745 1.22251 1.22927 1.26969 1.28836 1.31295 1.35260 1.35790 1.42595 1.47322 1.49509 1.51610 1.70704 22.26915 22.32295 22.44714 22.50015 22.50211 22.54000 22.58463 22.58714 22.62422 22.65778 22.66596 22.68105 22.72247 22.76257 31.38958 31.47898 31.49001 31.52692 41.56540 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 N N N N 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 -0.270420 -0.301089 -0.092227 -0.413115 0.055768 0.296958 0.309295 -0.537071 0.192825 0.390301 -0.391433 -0.362087 -0.771291 -0.370446 -0.423398 -0.225055 -0.218702 -0.232473 0.195944 0.275753 0.248406 0.258167 0.247397 0.230795 0.245506 0.299899 0.306011 0.231558 0.234574 0.235244 0.354405 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 N N N N C C C C C C C C C C C C C C -0.270420 -0.301089 -0.092227 -0.058710 0.055768 0.296958 0.309295 -0.261318 0.192825 0.390301 -0.143027 -0.103921 -0.047592 -0.070547 -0.117387 0.006503 0.015872 0.002771 0.195944 0.00000 -1.47365292e+00 8.57334105e-01 4.08581390e-01 2.08219113e+02 -1.98197756e-01 2.46245760e+02 1.88260038e+01 2.97312669e+00 1.09471287e+02 -95.5136 -9.7510 -3.3468 -0.0002 0.0004 0.0005 6.2816 36.4807 40.8814 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 -95.5136 36.3113 40.8779 60.0744 78.0783 111.1893 123.5128 177.9382 213.3538 237.1539 237.5665 273.1548 341.9382 353.4849 377.2293 404.8442 436.2710 451.3494 497.2670 540.3079 570.0644 612.3316 626.3301 634.1700 654.0568 654.9091 681.1485 703.6201 705.2049 721.3893 758.1659 770.0219 836.9811 854.7984 860.0214 868.3286 873.8500 928.6243 947.6822 979.1128 980.4411 982.1028 988.6214 1000.7959 1009.4649 1023.8493 1044.9704 1047.6583 1080.8829 1090.7748 1109.4904 1175.3852 1188.0115 1193.0369 1227.2827 1258.6611 1295.0601 1308.5972 1325.8097 1370.9916 1377.4672 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