Gaussian 09 GINC-KIMIK2020 CBGUSER 000280572 EM64L-G09RevD.01 24-Mar-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 254.20099999999985 0 1 AuxInfo=1/0/N:15,11,14,9,16,12,17,18,8,13,10,6,7,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1,16.1/rA:27SOO1O1NN2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;;s8;s5s9;s8;s2;s6s12;s10;s11s14;s7s8;s1s13;s1s6;s9;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21417.inp" -scrdir="/scratch/" chk=000280572.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280572 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 11 12 12 12 13 14 14 15 16 17 18 17 18 7 12 5 5 10 13 18 16 9 11 16 10 19 14 15 20 13 21 22 17 15 23 24 25 26 27 1.7331 1.7735 1.3863 1.4647 1.2199 1.22 1.4823 1.4195 1.3096 1.3036 1.4031 1.4077 1.4761 1.4009 1.0962 1.4029 1.3977 1.0945 1.4957 1.1062 1.1126 1.3671 1.3959 1.0955 1.0914 1.1028 1.0787 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 3 3 4 13 2 9 9 11 8 8 10 5 5 9 8 8 15 2 2 2 13 13 21 6 6 12 10 10 15 11 11 14 7 7 8 1 1 13 1 1 6 1 2 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 12 4 10 10 18 16 11 16 16 10 19 19 9 14 14 15 20 20 13 21 22 21 22 22 12 17 17 15 23 23 14 24 24 8 25 25 13 26 26 6 27 27 90.5317 109.7408 124.9073 117.5285 117.5643 111.9391 111.7861 119.6485 118.5917 121.759 119.0662 121.2923 119.6411 119.1312 119.2791 121.5897 120.4553 119.5797 119.9649 111.0941 110.9108 100.1171 111.6684 112.34 110.1822 116.7527 115.2074 128.0338 118.8403 119.9485 121.2111 120.3999 119.8509 119.7492 119.332 124.5177 116.1496 109.6703 122.4415 127.8876 112.6495 121.6323 125.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 12 7 7 7 3 3 4 4 18 18 13 13 2 2 11 11 16 16 9 9 16 16 9 9 11 11 8 8 19 19 5 5 9 9 8 8 20 20 2 2 21 21 22 22 6 6 12 12 10 10 23 23 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 18 18 7 12 12 12 10 10 10 10 13 13 18 18 16 16 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 15 15 15 15 13 26 6 27 16 13 21 22 9 14 9 14 12 17 1 27 8 25 10 19 10 19 15 20 15 20 7 25 7 25 5 14 5 14 15 23 15 23 14 24 14 24 6 17 6 17 6 17 1 26 1 26 11 24 11 24 0.4068 -179.8412 -0.3373 179.7971 -178.3211 84.6192 -40.2038 -156.521 179.7139 -0.3168 -0.2968 179.6726 179.3407 0.1592 0.1672 -179.9737 -179.3352 0.9632 -0.1167 -179.8855 -179.7913 0.4399 0.0479 179.9511 179.7119 -0.385 -157.8903 21.8358 22.4423 -157.8316 -179.9097 0.1217 -0.137 179.8944 179.9768 -0.0479 -0.0546 179.9206 0.02 -179.98 -179.8828 0.1172 131.0438 -49.8963 -104.561 74.4988 19.816 -161.1241 -0.4076 179.8576 -179.4797 0.7855 -0.017 179.9829 -179.992 0.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 6992 LenP2D= 22710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.06D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00477 0.00603 0.00777 0.01503 0.01634 0.01732 0.01817 0.01885 0.02008 0.02049 0.02054 0.02064 0.02092 0.02098 0.02120 0.02131 0.02403 0.03288 0.04207 0.05624 0.06063 0.07271 0.09727 0.11812 0.14326 0.15182 0.15894 0.15959 0.16002 0.16004 0.16010 0.16101 0.20433 0.21895 0.22096 0.22397 0.23358 0.23898 0.24225 0.24872 0.24999 0.25001 0.25257 0.25837 0.25940 0.27398 0.29367 0.31907 0.32429 0.33046 0.33131 0.33697 0.34096 0.34182 0.34252 0.34321 0.34659 0.35092 0.35613 0.36240 0.37403 0.41159 0.41733 0.42599 0.44727 0.45268 0.45883 0.46546 0.48065 0.50269 0.62862 0.66813 0.76495 0.95407 RFO step: Lambda=-3.40816265D-08. 1 2 0.00123963 0.00000063 0.00000044 0.00000003 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 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 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 3.37896 3.46438 2.74274 2.82106 2.43887 2.43954 2.80992 2.66553 2.48843 2.48811 2.67934 2.69597 2.77872 2.66263 2.06795 2.66567 2.66126 2.06810 2.84017 2.08351 2.08110 2.62311 2.67064 2.06522 2.06860 2.08157 2.05482 2.05837 1.51610 1.89743 2.16553 2.05856 2.05909 1.95563 1.91892 2.07688 2.07138 2.13493 2.07894 2.12293 2.08131 2.07030 2.07482 2.13806 2.10611 2.07006 2.10701 1.96384 1.88741 1.80351 1.95105 1.92039 1.93229 2.08387 2.00563 2.19350 2.06002 2.08895 2.13421 2.10636 2.09167 2.08516 2.10409 2.11065 2.06844 1.94646 2.10312 2.23338 2.00095 2.09174 2.19049 0.00466 3.12501 -0.00339 3.13446 -3.06492 1.37435 -0.78921 -2.83816 3.14129 -0.00084 -0.00028 3.14077 -3.11926 0.00267 0.00116 -3.13644 -3.11392 0.02697 -0.00232 3.14023 3.14023 -0.00040 0.00254 -3.13608 -3.14005 0.00451 -3.11679 0.02550 0.02580 -3.11510 -3.14128 0.00087 -0.00063 3.14153 -3.14061 -0.00020 0.00042 3.14083 -0.00126 -3.14116 3.13730 -0.00260 1.57372 -1.54592 -2.58160 0.58195 -0.42709 2.73646 -0.00526 -3.12364 3.11524 -0.00314 -0.00022 3.13968 -3.14060 -0.00070 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00008 -0.00008 0.00000 0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00023 0.00006 -0.00001 -0.00045 0.00024 0.00022 0.00028 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00008 -0.00009 -0.00002 -0.00016 0.00005 0.00004 0.00002 0.00003 0.00001 -0.00005 -0.00006 -0.00003 -0.00004 -0.00021 -0.00042 -0.00023 -0.00043 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00164 0.00149 0.00169 0.00153 0.00159 0.00143 -0.00004 -0.00030 0.00011 -0.00016 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00010 -0.00003 0.00002 0.00002 -0.00012 -0.00006 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00007 -0.00003 0.00002 0.00006 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00006 -0.00020 0.00006 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00012 -0.00001 -0.00006 -0.00015 -0.00001 0.00011 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00004 -0.00007 0.00005 0.00002 0.00006 0.00007 -0.00013 0.00006 -0.00003 -0.00004 0.00000 -0.00005 0.00010 -0.00005 -0.00001 -0.00067 -0.00055 -0.00065 -0.00004 -0.00007 -0.00006 -0.00009 0.00001 0.00018 -0.00018 -0.00001 -0.00042 -0.00015 0.00003 0.00014 -0.00007 0.00004 -0.00010 -0.00023 0.00000 -0.00013 0.00032 0.00005 0.00021 -0.00005 0.00002 0.00005 -0.00009 -0.00005 -0.00002 0.00001 -0.00006 -0.00002 0.00010 0.00001 0.00023 0.00014 0.00006 -0.00013 0.00002 -0.00016 0.00006 -0.00013 -0.00010 -0.00004 0.00008 0.00014 -0.00002 0.00007 -0.00006 0.00003 -0.00006 0.00002 0.00011 -0.00008 0.00002 0.00002 -0.00005 -0.00006 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00006 -0.00014 0.00007 -0.00004 -0.00003 -0.00004 -0.00008 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00014 0.00002 -0.00002 -0.00016 0.00000 0.00004 -0.00008 -0.00002 0.00010 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00004 -0.00009 0.00006 0.00003 0.00006 0.00008 -0.00014 0.00006 -0.00002 -0.00004 -0.00001 0.00018 0.00017 -0.00006 -0.00046 -0.00042 -0.00033 -0.00037 -0.00005 -0.00008 -0.00004 -0.00006 -0.00004 0.00026 -0.00027 -0.00003 -0.00058 -0.00010 0.00007 0.00016 -0.00005 0.00004 -0.00016 -0.00029 -0.00003 -0.00017 0.00011 -0.00037 -0.00001 -0.00049 0.00002 0.00004 -0.00007 -0.00005 -0.00005 -0.00001 -0.00007 -0.00003 0.00013 0.00004 0.00027 0.00018 0.00170 0.00136 0.00171 0.00137 0.00164 0.00130 -0.00013 -0.00034 0.00019 -0.00002 -0.00002 0.00007 -0.00006 0.00003 3.37890 3.46441 2.74285 2.82097 2.43888 2.43956 2.80987 2.66546 2.48845 2.48809 2.67933 2.69595 2.77871 2.66260 2.06797 2.66568 2.66130 2.06809 2.84014 2.08349 2.08112 2.62316 2.67061 2.06524 2.06860 2.08159 2.05485 2.05836 1.51604 1.89729 2.16560 2.05852 2.05906 1.95558 1.91884 2.07689 2.07138 2.13491 2.07895 2.12291 2.08133 2.07029 2.07484 2.13805 2.10607 2.07008 2.10703 1.96397 1.88743 1.80349 1.95089 1.92039 1.93233 2.08379 2.00561 2.19361 2.06003 2.08899 2.13416 2.10636 2.09170 2.08513 2.10401 2.11071 2.06847 1.94652 2.10320 2.23324 2.00101 2.09172 2.19045 0.00465 3.12519 -0.00322 3.13440 -3.06538 1.37392 -0.78954 -2.83853 3.14124 -0.00091 -0.00032 3.14071 -3.11930 0.00294 0.00088 -3.13647 -3.11450 0.02687 -0.00225 3.14040 3.14019 -0.00035 0.00239 -3.13637 -3.14008 0.00434 -3.11668 0.02513 0.02578 -3.11559 -3.14126 0.00092 -0.00069 3.14148 -3.14066 -0.00021 0.00035 3.14080 -0.00113 -3.14112 3.13757 -0.00242 1.57541 -1.54456 -2.57989 0.58332 -0.42545 2.73776 -0.00539 -3.12398 3.11543 -0.00316 -0.00024 3.13975 -3.14066 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.005285 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.602024e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 11 12 12 12 13 14 14 15 16 17 18 17 18 7 12 5 5 10 13 18 16 9 11 16 10 19 14 15 20 13 21 22 17 15 23 24 25 26 27 1.7881 1.8333 1.4514 1.4928 1.2906 1.291 1.4869 1.4105 1.3168 1.3167 1.4178 1.4266 1.4704 1.409 1.0943 1.4106 1.4083 1.0944 1.503 1.1025 1.1013 1.3881 1.4132 1.0929 1.0947 1.1015 1.0874 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 3 3 4 13 2 9 9 11 8 8 10 5 5 9 8 8 15 2 2 2 13 13 21 6 6 12 10 10 15 11 11 14 7 7 8 1 1 13 1 1 6 1 2 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 12 4 10 10 18 16 11 16 16 10 19 19 9 14 14 15 20 20 13 21 22 21 22 22 12 17 17 15 23 23 14 24 24 8 25 25 13 26 26 6 27 27 86.8662 108.715 124.0758 117.9469 117.9773 112.0492 109.9459 118.9962 118.6812 122.3226 119.1148 121.6348 119.2504 118.6192 118.8787 122.5021 120.671 118.606 120.7228 112.5196 108.1406 103.3334 111.7872 110.0301 110.7123 119.3969 114.9139 125.6784 118.0305 119.6883 122.2812 120.6853 119.8436 119.471 120.5557 120.9315 118.5128 111.5239 120.4999 127.963 114.6459 119.8478 125.506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 18 18 17 17 12 7 7 7 3 3 4 4 18 18 13 13 2 2 11 11 16 16 9 9 16 16 9 9 11 11 8 8 19 19 5 5 9 9 8 8 20 20 2 2 21 21 22 22 6 6 12 12 10 10 23 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 17 17 18 18 7 12 12 12 10 10 10 10 13 13 18 18 16 16 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 17 17 17 17 15 15 15 13 26 6 27 16 13 21 22 9 14 9 14 12 17 1 27 8 25 10 19 10 19 15 20 15 20 7 25 7 25 5 14 5 14 15 23 15 23 14 24 14 24 6 17 6 17 6 17 1 26 1 26 11 24 11 0.267 179.05 -0.194 179.5912 -175.6068 78.7443 -45.2186 -162.6145 179.9829 -0.0481 -0.0161 179.9529 -178.7202 0.1531 0.0662 -179.705 -178.4142 1.545 -0.133 179.9222 179.9221 -0.0227 0.1457 -179.6844 -179.9115 0.2584 -178.579 1.4608 1.4781 -178.4821 -179.9821 0.0501 -0.036 179.9962 -179.9438 -0.0115 0.024 179.9562 -0.0724 -179.9754 179.7541 -0.1489 90.1672 -88.5748 -147.9148 33.3432 -24.4706 156.7874 -0.3014 -178.9713 178.4901 -0.1798 -0.0128 179.8905 -179.9432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.20099999999985 AuxInfo=1/0/N:15,11,14,9,16,12,17,18,8,13,10,6,7,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1,16.1/rA:27SOO1O1NN2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;;s8;s5s9;s8;s2;s6s12;s10;s11s14;s7s8;s1s13;s1s6;s9;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.646042 0.000000 10.318659 8.238589 0.000000 9.468576 7.155270 2.163296 0.000000 9.414343 7.159133 1.219865 1.220024 0.000000 2.578590 3.582542 11.106997 10.080927 10.084884 0.000000 4.890247 1.386297 7.097506 6.265235 6.092090 4.432220 0.000000 6.559618 3.617121 4.730121 4.134299 3.770868 6.691899 2.400705 0.000000 7.399629 4.683007 3.571708 2.732480 2.486206 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6.533426 4.341931 5.019701 5.017123 4.281969 6.719765 2.903638 1.426644 2.450850 2.795028 0.000000 4.104609 1.492838 9.619726 8.615675 8.521897 2.515885 2.392806 4.812800 6.033100 7.244802 5.152485 0.000000 2.635382 2.491199 10.031440 9.116722 8.976066 1.410536 3.081254 5.323960 6.545480 7.688027 5.538795 1.502952 0.000000 8.624966 6.490484 2.774679 3.651851 2.495362 8.931504 5.139281 2.857252 2.472054 1.410611 2.451900 7.495998 7.859584 0.000000 7.603430 5.744148 4.186791 4.803454 3.781551 8.042227 4.310487 2.463389 2.832468 2.420901 1.408277 6.546673 6.869518 1.413240 0.000000 5.887847 2.268018 6.114399 5.078041 4.974577 5.136821 1.316651 1.470435 2.484682 3.774459 2.537874 3.561291 4.205798 4.327390 3.822775 0.000000 1.788071 3.378582 9.837753 9.208435 8.898191 2.359239 3.394265 5.306421 6.584023 7.546977 5.208354 2.572779 1.388091 7.502248 6.405765 4.504288 0.000000 1.833271 4.421382 11.374106 10.398426 10.334493 1.316820 5.039185 6.979844 8.046657 9.151721 7.235071 3.658304 2.262342 9.365883 8.461833 5.932501 2.489915 0.000000 8.129356 4.806231 3.960664 2.413229 2.678965 7.510947 4.033308 2.198954 1.094311 2.165552 3.457000 6.218674 6.779150 3.449305 3.926271 2.721221 7.000362 8.183105 0.000000 5.847467 4.011604 6.093332 6.085010 5.376270 6.147839 2.584596 2.174410 3.435499 3.889348 1.094391 4.531832 4.869302 3.446377 2.180755 2.751314 4.432723 6.648704 4.357660 0.000000 4.499186 2.114020 9.618838 8.817109 8.593840 3.387326 2.501336 4.824620 6.140129 7.242313 4.913067 1.102544 2.168996 7.325350 6.257477 3.769996 2.792625 4.397034 6.473474 4.149044 0.000000 4.739410 2.049302 10.409448 9.244226 9.264071 2.623746 3.277905 5.652208 6.779379 8.055920 6.120322 1.101270 2.146039 8.409861 7.523386 4.299972 3.423586 3.906773 6.832054 5.552391 1.813080 0.000000 9.521531 7.579699 2.430982 3.974724 2.693202 9.967690 6.217588 3.949718 3.450865 2.170541 3.454396 8.560073 8.890746 1.092869 2.200308 5.419549 8.460874 10.350261 4.331282 4.367768 8.353881 9.486332 0.000000 7.816371 6.427274 4.847082 5.774792 4.663824 8.519035 4.976688 3.453097 3.927115 3.415922 2.171589 7.042643 7.288015 2.172033 1.094655 4.706488 6.662549 8.859735 5.020911 2.512139 6.630187 8.059089 2.535633 0.000000 6.388276 2.414872 6.283724 4.866924 5.047574 5.280484 2.106628 2.218532 2.691059 4.095834 3.512222 3.886970 4.587121 4.934904 4.680859 1.101521 5.119633 6.146690 2.462411 3.841378 4.306646 4.400663 6.002180 5.644068 0.000000 2.520547 3.622049 9.340891 8.934429 8.486407 3.404896 3.229647 4.902867 6.244213 7.072689 4.541850 2.956005 2.228483 6.854399 5.655731 4.343527 1.087366 3.560143 6.812571 3.653154 2.806988 3.948508 7.767525 5.790980 5.149488 0.000000 2.556366 5.335457 12.167646 11.117223 11.119444 2.141622 6.030196 7.900428 8.888824 10.001081 8.217697 4.631533 3.310462 10.269808 9.422316 6.840617 3.555453 1.089240 8.952167 7.678039 5.421678 4.731462 11.243374 9.838527 6.953668 4.608232 0.000000 0.8796160 0.1230064 0.1185504 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= 191 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 6984 LenP2D= 22562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.31D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1210.89562073755 -1210.81373987268 0.081880864862 -1211.21284702239 -0.399107149702 -1211.23414400042 -0.021296978034 -1211.27505252491 -0.040908524486 -1211.27806957237 -0.003017047462 -1211.28054127280 -0.002471700436 -1211.28090163207 -0.000360359263 -1211.28091090819 -0.000009276119 -1211.28091574882 -0.000004840629 -1211.28092084648 -0.000005097662 -1211.28092052272 0.000000323757 -1211.28092096582 -0.000000443099 -1211.28092110082 -0.000000135003 -1211.28092115577 -0.000000054948 -1211.28092116366 -0.000000007894 -1211.28092116397 -0.000000000305 -1211.28092116400 -0.000000000033 -1211.28092116399 0.000000000014 -1211.28092116 19 1.207734570057e+03 -5.374310118207e+03 1.690801023081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13750292e+00 -1.23061795e+00 -2.09092952e-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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007004158 0.001717469 0.047996976 -0.012604659 0.013400644 -0.014506616 0.077870704 -0.042132054 0.037439830 -0.016582737 0.094459059 -0.009449953 -0.050175860 -0.042936476 -0.022899795 0.007415644 -0.000876730 -0.018979299 0.016993477 -0.016510348 0.011280299 -0.013201327 0.005751322 -0.006304002 0.005316792 0.010813661 0.000031080 -0.007368256 -0.005863314 -0.003180661 -0.006771992 -0.011242848 -0.001413495 -0.005251261 0.006361069 -0.013726897 -0.022004064 0.001951070 -0.023262034 0.015038310 -0.000676896 0.007199906 -0.002295269 -0.009487740 -0.000191234 0.019629760 0.003946722 0.004766815 0.010511694 -0.002451820 -0.003570749 -0.001659032 -0.000164895 -0.001594282 0.000696091 -0.001033598 0.000235203 -0.000703194 0.001438099 -0.000802016 0.003228095 0.002095380 -0.000968401 -0.005828560 -0.007727549 0.008887922 -0.000640229 0.001813902 -0.000503721 0.000536409 -0.002090661 -0.000008578 -0.006306174 -0.000241331 0.000129611 0.004373643 -0.000995489 0.002298875 -0.003213842 0.000683348 0.001095215 0.094459059 0.019431505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1211.30436952286 -1211.30446029436 -0.000090771498 -1211.30445998448 0.000000309879 -1211.30455698652 -0.000097002042 -1211.30455436971 0.000002616814 -1211.30455741153 -0.000003041828 -1211.30455718805 0.000000223488 -1211.30455750619 -0.000000318142 -1211.30455752477 -0.000000018582 -1211.30455752528 -0.000000000507 -1211.30455752537 -0.000000000089 -1211.30455752539 -0.000000000022 -1211.30455753 12 1.206677619622e+03 -5.336640262003e+03 1.672786779294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 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 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 -88.142059 -18.823244 -18.806747 -18.806737 -14.217320 -14.071009 -14.028502 -9.985317 -9.976241 -9.969810 -9.961044 -9.959228 -9.958380 -9.954595 -9.948110 -9.947497 -9.943970 -9.943419 -7.743416 -5.764737 -5.760475 -5.755810 -1.116110 -1.001813 -0.960824 -0.908166 -0.837317 -0.815502 -0.751749 -0.749869 -0.726726 -0.711352 -0.652275 -0.635454 -0.598442 -0.573019 -0.564397 -0.526593 -0.514411 -0.497710 -0.485489 -0.474804 -0.467704 -0.464586 -0.452990 -0.439468 -0.424957 -0.422312 -0.414186 -0.391691 -0.387825 -0.381242 -0.375595 -0.364875 -0.356951 -0.345398 -0.340723 -0.337320 -0.282570 -0.274600 -0.273112 -0.267533 -0.262892 -0.252882 -0.244665 -0.244482 -0.241816 -0.221076 -0.145076 -0.105886 -0.083406 -0.063181 -0.031279 -0.025362 -0.018929 0.016132 0.031642 0.052600 0.076054 0.087035 0.092971 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2S 26 H 1S 2S 27 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22729 0.97827 1.00764 1.09925 0.83966 1.79782 1.79774 1.79920 0.21064 0.21041 0.21000 0.69439 0.69604 0.71801 0.57261 0.56154 0.54992 1.13261 0.85905 0.97073 0.93463 0.95394 1.12443 1.25533 0.20735 0.35394 0.43774 1.13277 0.85882 0.99176 0.93096 1.00119 1.27259 1.01115 0.26190 0.40210 0.33979 1.13276 0.85882 0.99176 0.93045 1.33135 0.89530 1.05844 0.44084 0.19832 0.36551 1.15967 0.83046 0.89531 0.64812 0.98381 0.96488 0.95790 0.15908 0.10617 0.27300 1.15983 0.83028 0.89573 0.74202 0.90250 1.01254 0.99383 0.13491 0.26774 0.06952 1.16021 0.82977 0.92755 0.82401 0.85549 1.06138 0.84495 0.03381 0.23373 0.23844 1.17437 0.81400 0.76011 0.41087 0.89241 0.91450 0.79633 -0.11082 -0.27838 0.16271 1.17436 0.81396 0.75193 0.60146 0.88957 0.95645 0.77289 0.13928 0.19079 0.21068 1.17440 0.81398 0.76961 0.35260 0.82833 0.88806 0.85627 -0.06994 -0.15846 0.15795 1.17441 0.81401 0.75702 0.57502 0.92666 0.91399 0.75983 0.14966 0.10553 0.19257 1.17439 0.81406 0.74824 0.67145 0.77357 0.90979 0.91773 0.07204 0.16895 0.14081 1.17442 0.81419 0.77381 0.26005 0.83754 0.83301 0.90086 0.05411 0.05713 -0.10915 1.17439 0.81407 0.75751 0.56199 0.93957 0.89738 0.77307 0.15402 0.08303 0.20414 1.17440 0.81413 0.75613 0.53025 0.89134 0.94023 0.77737 -0.04634 0.14108 0.20148 1.17436 0.81407 0.77027 0.52496 0.87103 0.93627 0.79661 0.05328 0.19978 0.19747 1.17443 0.81411 0.75124 0.70717 0.85751 0.91905 0.82339 0.27124 0.25701 0.10015 1.17454 0.81411 0.78123 0.60382 0.88226 0.83181 0.84277 0.21554 0.19983 0.11855 0.50536 0.20688 0.51154 0.21990 0.51102 0.26819 0.50867 0.24678 0.50615 0.20395 0.51367 0.24463 0.50729 0.23837 0.50464 0.20983 0.50585 0.21966 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 S O O O N N N C C C C C C C C C C C H H H H H H H H H 0.288490 -0.229745 -0.203032 -0.203541 0.021599 -0.008908 -0.009337 0.463893 -0.501388 0.387192 -0.368702 -0.391027 0.404019 -0.359174 -0.180069 -0.338110 -0.675293 -0.464466 0.287760 0.268553 0.220787 0.244546 0.289900 0.241693 0.254344 0.285533 0.274483 0.00000 -1.51614959e+00 -1.61597251e+00 1.23224926e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8537 -4.1074 0.0313 5.6323 -132.2410 -107.7971 -109.5126 -10.1570 -8.3323 -1.2569 -15.7241 8.7198 7.0043 -10.1570 -8.3323 -1.2569 -113.5940 14.3406 -77.0335 29.8026 -56.6810 -20.8986 16.4567 16.5895 -18.6081 -30.2033 -10493.3179 -860.8627 -877.0008 -832.2396 -561.7114 -468.7136 68.4947 -41.5374 109.8584 -1871.6109 -1688.2888 -290.6313 45.3141 -23.3619 -139.3809 0 -1211.3045575 9.075E-9 1.846E-5 -11.6904791,6.4829379,5.2075411,-7.5514666,-6.1948259,-0.9344411 C01 [X(C11H9N3O3S1)] -1.5161496 -1.6159725 0.0123225 @ 0.000006608 -0.000025183 -0.000000927 -0.000037728 0.000048848 -0.000026668 0.000014040 -0.000019243 0.000007366 -0.000011282 0.000020241 -0.000008461 -0.000014502 -0.000007590 -0.000001751 -0.000001477 -0.000023226 -0.000036399 0.000041795 -0.000050465 0.000035726 0.000002782 -0.000007815 0.000007559 0.000016546 -0.000013153 0.000008236 -0.000002697 0.000015975 -0.000003509 -0.000029107 0.000006462 -0.000019878 0.000005482 0.000012495 0.000020197 0.000023910 0.000009338 -0.000015325 -0.000009479 -0.000002555 -0.000004140 0.000024923 -0.000000067 0.000002664 -0.000016290 0.000004928 -0.000036803 -0.000031822 0.000011787 0.000062995 0.000020601 -0.000000122 0.000006142 -0.000004576 0.000007932 0.000002628 -0.000001370 0.000005907 0.000008278 -0.000013275 0.000001224 0.000017465 0.000003885 0.000015810 -0.000006984 0.000001374 -0.000008025 -0.000002169 0.000005946 -0.000000589 -0.000005262 0.000000779 0.000008576 0.000006920 0.000004459 -0.000009232 -0.000020725 0.000000476 -0.000002261 0.000002821 254.20099999999985 AuxInfo=1/0/N:15,11,14,9,16,12,17,18,8,13,10,6,7,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1,16.1/rA:27SOO1O1NN2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;;s8;s5s9;s8;s2;s6s12;s10;s11s14;s7s8;s1s13;s1s6;s9;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000280572 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H9N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.20099999999985 0 1 AuxInfo=1/0/N:15,11,14,9,16,12,17,18,8,13,10,6,7,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1,16.1/rA:27SOO1O1NN2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;;s8;s5s9;s8;s2;s6s12;s10;s11s14;s7s8;s1s13;s1s6;s9;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22211.inp" -scrdir="/scratch/" chk=000280572-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 000280572 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000148 0.000035 0.105548 0.030166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.682767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.8713480253 206 480 206 68 68 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 27 27 27 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 0 254.20099999999985 AuxInfo=1/0/N:15,11,14,9,16,12,17,18,8,13,10,6,7,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1,16.1/rA:27SOO1O1NN2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;;s8;s5s9;s8;s2;s6s12;s10;s11s14;s7s8;s1s13;s1s6;s9;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851251 0.000000 10.836765 8.381095 0.000000 10.217544 7.217455 2.280168 0.000000 9.936798 7.225219 1.290592 1.290949 0.000000 2.666138 3.328440 10.923590 9.829696 9.822010 0.000000 4.954340 1.451393 7.235718 6.364701 6.164475 4.193784 0.000000 6.617507 3.669963 4.818511 4.186661 3.791309 6.342206 2.421617 0.000000 7.766370 4.742375 3.647512 2.769141 2.490652 7.430906 3.688691 1.417844 0.000000 8.667607 6.040403 2.382301 2.382977 1.486945 8.632355 4.856912 2.437132 1.409001 0.000000 6.533426 4.341931 5.019700 5.017122 4.281969 6.719765 2.903638 1.426644 2.450850 2.795028 0.000000 4.104609 1.492838 9.619726 8.615675 8.521898 2.515885 2.392807 4.812800 6.033100 7.244802 5.152486 0.000000 2.635382 2.491199 10.031440 9.116722 8.976067 1.410537 3.081254 5.323961 6.545480 7.688027 5.538795 1.502951 0.000000 8.624966 6.490483 2.774679 3.651850 2.495363 8.931505 5.139281 2.857252 2.472054 1.410611 2.451900 7.495999 7.859585 0.000000 7.603430 5.744148 4.186790 4.803453 3.781551 8.042227 4.310487 2.463388 2.832468 2.420901 1.408277 6.546673 6.869518 1.413240 0.000000 5.887847 2.268018 6.114398 5.078041 4.974577 5.136821 1.316651 1.470435 2.484682 3.774459 2.537874 3.561291 4.205798 4.327390 3.822775 0.000000 1.788070 3.378582 9.837752 9.208434 8.898191 2.359239 3.394265 5.306421 6.584022 7.546976 5.208354 2.572779 1.388091 7.502247 6.405764 4.504288 0.000000 1.833272 4.421382 11.374105 10.398426 10.334493 1.316820 5.039184 6.979844 8.046657 9.151721 7.235071 3.658304 2.262342 9.365883 8.461833 5.932501 2.489915 0.000000 8.129355 4.806231 3.960664 2.413229 2.678965 7.510947 4.033307 2.198953 1.094310 2.165551 3.457000 6.218674 6.779150 3.449305 3.926271 2.721221 7.000361 8.183104 0.000000 5.847467 4.011604 6.093332 6.085009 5.376271 6.147839 2.584596 2.174410 3.435499 3.889348 1.094391 4.531833 4.869303 3.446377 2.180755 2.751314 4.432724 6.648704 4.357660 0.000000 4.499186 2.114020 9.618838 8.817108 8.593840 3.387326 2.501337 4.824620 6.140129 7.242313 4.913068 1.102544 2.168996 7.325351 6.257478 3.769996 2.792625 4.397034 6.473474 4.149045 0.000000 4.739409 2.049301 10.409448 9.244225 9.264071 2.623746 3.277905 5.652207 6.779378 8.055920 6.120322 1.101269 2.146039 8.409861 7.523386 4.299971 3.423585 3.906773 6.832053 5.552391 1.813080 0.000000 9.521531 7.579699 2.430982 3.974724 2.693203 9.967690 6.217589 3.949718 3.450866 2.170542 3.454396 8.560073 8.890747 1.092870 2.200308 5.419549 8.460874 10.350261 4.331282 4.367768 8.353881 9.486332 0.000000 7.816370 6.427274 4.847082 5.774792 4.663825 8.519035 4.976688 3.453097 3.927116 3.415923 2.171589 7.042643 7.288015 2.172033 1.094656 4.706488 6.662549 8.859735 5.020911 2.512139 6.630187 8.059088 2.535633 0.000000 6.388276 2.414872 6.283723 4.866923 5.047574 5.280484 2.106628 2.218533 2.691059 4.095833 3.512222 3.886971 4.587121 4.934904 4.680859 1.101521 5.119632 6.146689 2.462411 3.841378 4.306646 4.400663 6.002180 5.644068 0.000000 2.520547 3.622048 9.340890 8.934428 8.486407 3.404896 3.229647 4.902868 6.244213 7.072689 4.541850 2.956005 2.228483 6.854399 5.655731 4.343527 1.087365 3.560142 6.812571 3.653155 2.806988 3.948507 7.767525 5.790980 5.149488 0.000000 2.556366 5.335458 12.167646 11.117222 11.119444 2.141622 6.030195 7.900428 8.888824 10.001081 8.217697 4.631533 3.310462 10.269808 9.422315 6.840616 3.555453 1.089240 8.952166 7.678039 5.421677 4.731462 11.243374 9.838527 6.953668 4.608231 0.000000 C11H9N3O3S 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 0 254.20099999999985 AuxInfo=1/0/N:15,11,14,9,16,12,17,18,8,13,10,6,7,5,3,4,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.1,16.1/rA:27SOO1O1NN2N2C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;;s8;s5s9;s8;s2;s6s12;s10;s11s14;s7s8;s1s13;s1s6;s9;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8796161 0.1230064 0.1185504 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= 8515 NPrTT= 43769 LenC2= 6984 LenP2D= 22562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.31D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1210.90304950260 -1210.25447269252 0.648576810076 -1203.58358529126 6.670887401262 -1203.58360952075 -0.000024229492 -1143.44656463126 60.137044889491 -1165.69102281227 -22.244458181007 -1187.27877998976 -21.587757177495 -1208.30964525869 -21.030865268928 -1205.29087531353 3.018769945163 -1211.15204361572 -5.861168302190 -1210.67374193951 0.478301676210 -1211.19070584710 -0.516963907595 -1211.28671632675 -0.096010479650 -1211.30173978789 -0.015023461132 -1211.30379698524 -0.002057197354 -1211.30402907798 -0.000232092738 -1211.30447788953 -0.000448811554 -1211.30453131931 -0.000053429779 -1211.30453321422 -0.000001894907 -1211.30453356878 -0.000000354563 -1211.30453361109 -0.000000042308 -1211.30453362412 -0.000000013032 -1211.30453362637 -0.000000002245 -1211.30453362667 -0.000000000302 -1211.30453362671 -0.000000000044 -1211.30453362676 -0.000000000052 -1211.30453362674 0.000000000027 -1211.30453363 27 1.206677815862e+03 -5.336640882950e+03 1.672787185436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746234. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 7.08D+02 1.89D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 3.74D+02 4.32D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 1.44D+00 1.18D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 2.36D-03 6.85D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 6.31D-07 7.23D-05. 21 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 4.55D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 6.60D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 422 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.539 -21.456 161.682 -5.551 -19.730 115.188 483.658 -83.672 416.751 -17.349 -75.370 231.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.500S 2018-03-24T17:34:54.000+01:00 -88.14205 -18.82324 -18.80675 -18.80674 -14.21732 -14.07101 -14.02850 -9.98531 -9.97624 -9.96981 -9.96103 -9.95922 -9.95837 -9.95459 -9.94810 -9.94749 -9.94396 -9.94341 -7.74341 -5.76473 -5.76047 -5.75580 -1.11611 -1.00181 -0.96082 -0.90816 -0.83732 -0.81550 -0.75175 -0.74987 -0.72672 -0.71135 -0.65227 -0.63545 -0.59844 -0.57302 -0.56439 -0.52659 -0.51441 -0.49771 -0.48549 -0.47480 -0.46770 -0.46459 -0.45299 -0.43947 -0.42496 -0.42231 -0.41418 -0.39169 -0.38782 -0.38124 -0.37559 -0.36487 -0.35695 -0.34540 -0.34072 -0.33732 -0.28257 -0.27460 -0.27311 -0.26753 -0.26289 -0.25288 -0.24466 -0.24448 -0.24181 -0.22107 -0.14507 -0.10589 -0.08341 -0.06318 -0.03127 -0.02536 -0.01893 0.01614 0.03164 0.05261 0.07605 0.08704 0.09298 0.10181 0.10861 0.11087 0.12114 0.12714 0.13611 0.15046 0.15260 0.15608 0.17311 0.17568 0.19010 0.19733 0.21110 0.21719 0.22670 0.22922 0.24315 0.25969 0.26243 0.27455 0.27798 0.28001 0.28579 0.29867 0.30008 0.30769 0.31130 0.32034 0.32289 0.34214 0.34718 0.35082 0.35642 0.36346 0.37412 0.37905 0.38470 0.38630 0.39317 0.40251 0.40539 0.41456 0.42455 0.44655 0.45446 0.45996 0.47999 0.49288 0.50311 0.52024 0.52939 0.53192 0.53671 0.54172 0.55990 0.56903 0.57869 0.59672 0.60732 0.62605 0.63726 0.64039 0.64301 0.65627 0.66633 0.68492 0.70643 0.72145 0.72788 0.74923 0.75784 0.78518 0.81335 0.82169 0.83460 0.84489 0.88579 0.89066 0.90976 0.91681 0.94889 0.95318 0.96873 0.97518 1.04063 1.06307 1.09538 1.12537 1.13273 1.15257 1.16729 1.21093 1.24729 1.27640 1.29034 1.36315 1.37212 1.42905 1.45483 1.54104 1.70053 1.73571 5.06125 5.08721 5.16795 7.31928 22.23496 22.33567 22.44386 22.49825 22.52292 22.57042 22.57686 22.61841 22.63750 22.67289 22.74030 31.33526 31.45603 31.49052 41.44166 41.47352 41.54628 191.55979 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 S O O O N N N C C C C C C C C C C C H H H H H H H H H 0.288455 -0.229734 -0.203035 -0.203540 0.021613 -0.008953 -0.009368 0.464016 -0.501356 0.387091 -0.368864 -0.391086 0.404201 -0.359143 -0.180101 -0.338098 -0.675403 -0.464421 0.287793 0.268600 0.220791 0.244543 0.289899 0.241713 0.254350 0.285559 0.274477 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 S O O O N N N C C C C C C C C C C C 0.288455 -0.229734 -0.203035 -0.203540 0.021613 -0.008953 -0.009368 0.464016 -0.213563 0.387091 -0.100264 0.074248 0.404201 -0.069244 0.061612 -0.083748 -0.389844 -0.189944 0.00000 1.65432997e+00 1.04031680e+00 -1.04434518e+00 2.67539345e+02 -2.14562946e+01 1.61682330e+02 -5.55136352e+00 -1.97297316e+01 1.15187559e+02 -4.8134 -2.5704 -0.0019 -0.0019 -0.0018 3.5169 13.0480 17.3895 21.2819 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 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 12.9362 17.2078 21.2290 51.8174 76.4931 85.3609 151.9244 172.6773 178.0990 193.3282 258.9014 285.8781 308.1955 324.9337 357.3864 401.2982 424.7404 468.3515 499.3455 533.5182 539.5376 560.1164 604.9484 623.4709 664.8790 685.6527 703.5739 705.9378 740.2556 762.5450 769.9117 811.9534 824.2433 824.5095 872.6847 886.8909 903.8319 917.1419 941.3730 954.9817 963.0150 986.9941 991.6957 1005.6686 1083.9704 1091.5668 1137.1862 1173.7205 1201.4300 1209.9958 1227.3683 1232.6614 1298.1327 1317.8950 1334.1971 1340.0064 1373.6128 1393.1700 1433.5309 1435.6065 1444.5362 1478.3671 1506.5923 1553.1657 1586.6450 1616.6479 3041.4458 3072.3848 3123.5946 3149.8091 3167.5055 3170.2350 3188.8813 3230.3422 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