Gaussian 09 GINC-KIMIK2021 CBGUSER 000222599 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:15,12,13,9,10,8,5,7,6,11,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s6;s1s7;s9;s10s12;s2s4s11;s4;s3;s8;s9;s10;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20620.inp" -scrdir="/scratch/" chk=000222599.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 000222599 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 15 15 15 11 14 6 8 16 14 15 22 6 7 9 10 8 11 17 12 18 13 19 14 13 20 21 23 24 25 1.2158 1.2241 1.4203 1.388 1.0036 1.3761 1.4749 1.02 1.4321 1.4494 1.405 1.4044 1.4017 1.4408 1.0905 1.3864 1.0921 1.3872 1.0848 1.5631 1.4174 1.0894 1.0894 1.1029 1.1029 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 14 14 15 6 6 7 3 3 5 5 5 8 3 3 7 5 5 12 6 6 13 1 1 7 9 9 13 10 10 12 2 2 4 4 4 4 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 16 16 15 22 22 7 9 9 5 10 10 8 11 11 7 17 17 12 18 18 13 19 19 7 14 14 13 20 20 12 21 21 4 11 11 23 24 25 24 25 25 108.8457 124.881 126.2733 121.4857 121.1433 117.3709 106.9978 119.4356 133.5666 107.3315 130.5473 122.1211 107.2598 124.813 127.9272 109.5652 123.1171 127.3177 118.3346 119.3166 122.3488 116.9675 121.3164 121.7161 125.762 117.8054 116.4325 121.5518 119.8354 118.6128 121.5894 119.7375 118.6732 122.9836 123.4375 113.5788 110.6901 110.6895 110.5485 109.0547 107.8826 107.8823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 16 6 6 16 16 15 15 22 22 14 14 14 22 22 22 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 11 11 5 5 8 8 5 5 18 18 6 6 19 19 1 1 7 7 9 9 20 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 8 8 8 8 14 14 14 14 15 15 15 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 5 10 5 10 7 17 7 17 2 11 2 11 23 24 25 23 24 25 3 10 3 10 8 11 8 11 12 18 12 18 13 19 13 19 3 17 3 17 1 14 1 14 13 20 13 20 12 21 12 21 2 4 2 4 10 21 10 21 0.0 179.9997 179.9959 -0.0045 0.0 179.9994 -179.9958 0.0036 -0.0011 179.9993 -179.9957 0.0047 -119.4806 119.4774 -0.0012 60.5143 -60.5278 179.9937 0.0 -179.9997 179.9998 0.0001 0.0 179.9993 -179.9998 -0.0005 0.0 -179.9992 179.9998 0.0006 -179.9997 0.0004 -0.0001 -180.0 0.0 -179.9994 -179.9993 0.0014 -0.0033 179.9971 179.9958 -0.0037 -0.0001 179.9999 179.9991 -0.0009 0.0 -179.9999 179.9999 0.0 179.995 -0.0054 -0.0054 179.9942 0.0001 180.0 -179.9999 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5523 LenP2D= 18840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.80D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00700 0.01092 0.01178 0.01532 0.01604 0.01643 0.01666 0.01708 0.01764 0.01787 0.01910 0.01974 0.01992 0.02049 0.02075 0.02145 0.02154 0.02178 0.02960 0.07188 0.07558 0.12764 0.13989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16283 0.20584 0.21805 0.22020 0.22501 0.23070 0.24463 0.24667 0.24975 0.25229 0.25944 0.26520 0.32760 0.33362 0.33368 0.34572 0.34638 0.34880 0.34906 0.35242 0.35475 0.35646 0.35996 0.37335 0.40518 0.41911 0.41986 0.43117 0.43508 0.44654 0.45702 0.46805 0.47139 0.47793 0.50268 0.54838 0.76499 0.93167 RFO step: Lambda=-6.46739953D-08. 1 2 0.00100849 0.00000093 0.00000084 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.42217 2.40670 2.67031 2.60988 1.92540 2.59174 2.76192 1.94257 2.71010 2.76642 2.67748 2.66259 2.67093 2.73759 2.05539 2.66668 2.06508 2.66759 2.07009 2.94321 2.69146 2.07025 2.07019 2.08968 2.08973 2.08291 1.92222 2.18240 2.17856 2.15083 2.00564 2.12672 1.86773 2.07877 2.33669 1.86775 2.26980 2.14564 1.86303 2.19956 2.22059 1.90405 2.15570 2.22344 2.06707 2.09071 2.12541 2.04143 2.12913 2.11263 2.14424 2.05323 2.08572 2.11994 2.08519 2.07806 2.11353 2.08421 2.08544 2.17503 2.17183 1.93632 1.93995 1.93988 1.88430 1.89611 1.90156 1.90140 -0.00008 3.14143 3.14133 -0.00035 0.00014 -3.14131 -3.14127 0.00047 0.00040 -3.14047 3.14119 0.00032 -2.08523 2.08373 -0.00063 1.05722 -1.05701 -3.14137 -0.00001 -3.14153 3.14124 -0.00027 0.00009 -3.14095 -3.14109 0.00105 0.00016 -3.14140 3.14130 -0.00025 -3.14132 0.00016 0.00017 -3.14153 -0.00014 3.14130 3.14089 -0.00085 0.00043 -3.14078 -3.14050 0.00148 0.00004 -3.14150 3.14159 0.00005 0.00003 3.14153 -3.14145 0.00005 -3.13949 0.00138 0.00173 -3.14058 -0.00014 3.14155 3.14141 -0.00010 0.00004 0.00000 0.00001 -0.00006 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00006 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00003 -0.00008 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00010 -0.00016 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00007 -0.00016 0.00005 0.00006 0.00001 -0.00018 -0.00001 -0.00002 0.00008 0.00001 0.00007 0.00015 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00018 0.00008 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00016 0.00015 -0.00003 0.00028 -0.00025 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00013 -0.00011 0.00002 0.00023 -0.00025 -0.00001 -0.00011 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00006 -0.00003 0.00006 -0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00021 -0.00019 0.00000 -0.00002 0.00001 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00006 -0.00002 0.00004 0.00064 -0.00083 0.00045 -0.00101 -0.00010 -0.00014 -0.00011 0.00010 0.00006 0.00009 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00008 0.00054 -0.00064 0.00055 -0.00064 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00339 -0.00192 -0.00226 -0.00080 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00014 0.00005 0.00005 -0.00001 -0.00013 -0.00002 0.00000 0.00007 0.00000 0.00006 0.00015 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00016 0.00007 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00013 0.00010 -0.00001 0.00020 -0.00019 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00011 -0.00009 0.00001 0.00019 -0.00019 -0.00001 -0.00009 0.00010 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00020 -0.00023 -0.00002 -0.00004 -0.00003 0.00005 0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 0.00000 0.00006 -0.00003 0.00004 0.00067 -0.00084 0.00046 -0.00105 -0.00012 -0.00014 -0.00012 0.00010 0.00008 0.00010 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00002 -0.00009 0.00053 -0.00064 0.00054 -0.00063 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00353 -0.00202 -0.00243 -0.00092 0.00000 0.00001 -0.00001 0.00000 2.42220 2.40667 2.67035 2.60974 1.92545 2.59179 2.76191 1.94244 2.71008 2.76642 2.67755 2.66260 2.67099 2.73774 2.05541 2.66668 2.06509 2.66759 2.07014 2.94305 2.69153 2.07025 2.07021 2.08970 2.08974 2.08289 1.92225 2.18227 2.17866 2.15082 2.00584 2.12652 1.86773 2.07878 2.33668 1.86773 2.26980 2.14566 1.86302 2.19967 2.22050 1.90405 2.15589 2.22325 2.06705 2.09062 2.12552 2.04142 2.12914 2.11263 2.14426 2.05326 2.08567 2.11992 2.08524 2.07803 2.11355 2.08419 2.08545 2.17506 2.17203 1.93610 1.93993 1.93984 1.88427 1.89615 1.90158 1.90141 -0.00006 3.14143 3.14137 -0.00033 0.00014 -3.14124 -3.14130 0.00051 0.00107 -3.14131 -3.14153 -0.00072 -2.08535 2.08358 -0.00075 1.05732 -1.05693 -3.14127 -0.00004 -3.14153 3.14122 -0.00027 0.00012 -3.14092 -3.14107 0.00107 0.00016 -3.14138 3.14132 -0.00023 -3.14130 0.00017 0.00017 -3.14154 -0.00016 3.14121 3.14087 -0.00094 0.00096 -3.14141 -3.13997 0.00085 0.00003 -3.14150 3.14157 0.00004 0.00004 3.14153 -3.14144 0.00005 3.14016 -0.00064 -0.00069 -3.14150 -0.00014 3.14155 3.14140 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.005618 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232034e-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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 15 15 15 11 14 6 8 16 14 15 22 6 7 9 10 8 11 17 12 18 13 19 14 13 20 21 23 24 25 1.2818 1.2736 1.4131 1.3811 1.0189 1.3715 1.4615 1.028 1.4341 1.4639 1.4169 1.409 1.4134 1.4487 1.0877 1.4111 1.0928 1.4116 1.0954 1.5575 1.4243 1.0955 1.0955 1.1058 1.1058 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 8 14 14 15 6 6 7 3 3 5 5 5 8 3 3 7 5 5 12 6 6 13 1 1 7 9 9 13 10 10 12 2 2 4 4 4 4 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 16 16 15 22 22 7 9 9 5 10 10 8 11 11 7 17 17 12 18 18 13 19 19 7 14 14 13 20 20 12 21 21 4 11 11 23 24 25 24 25 25 110.1352 125.0426 124.8222 123.2333 114.9147 121.8519 107.0129 119.1046 133.8825 107.0139 130.0498 122.9363 106.744 126.0255 127.2304 109.0939 123.5124 127.3937 118.4341 119.7887 121.7772 116.9651 121.99 121.0449 122.8558 117.6414 119.5028 121.4634 119.4727 119.0639 121.0965 119.4167 119.4868 124.6198 124.437 110.9432 111.1508 111.1468 107.9625 108.6388 108.9511 108.9419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 16 16 6 6 16 16 15 15 22 22 14 14 14 22 22 22 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 11 11 5 5 8 8 5 5 18 18 6 6 19 19 1 1 7 7 9 9 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 8 8 8 8 14 14 14 14 15 15 15 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 5 10 5 10 7 17 7 17 2 11 2 11 23 24 25 23 24 25 3 10 3 10 8 11 8 11 12 18 12 18 13 19 13 19 3 17 3 17 1 14 1 14 13 20 13 20 12 21 12 21 2 4 2 4 10 21 10 -0.0044 179.9907 179.9851 -0.0198 0.008 -179.9836 -179.9815 0.0269 0.023 -179.9356 -180.0228 0.0186 -119.4747 119.3886 -0.0362 60.5742 -60.5624 -179.9873 -0.0007 -179.9963 179.98 -0.0156 0.0054 -179.9632 -179.9713 0.0602 0.009 -179.9888 179.9834 -0.0143 -179.9845 0.0091 0.0099 -179.9964 -0.0082 179.983 179.9599 -0.0489 0.0245 -179.9532 -179.9376 0.0846 0.0022 -179.9949 179.9999 0.0028 0.0017 179.9966 -179.992 0.0029 180.1204 0.0791 0.0993 -179.942 -0.0078 179.9973 179.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,12,13,9,10,8,5,7,6,11,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s6;s1s7;s9;s10s12;s2s4s11;s4;s3;s8;s9;s10;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.501966 0.000000 4.635681 4.111229 0.000000 2.687131 2.286038 5.728345 0.000000 2.985707 4.339581 2.297839 5.017817 0.000000 4.348542 4.908448 1.420298 6.070454 1.432112 0.000000 2.366704 2.891521 2.279138 3.754845 1.449427 2.316335 0.000000 3.668040 2.740825 1.388033 4.378321 2.295910 2.284185 1.401697 0.000000 3.124496 5.433046 3.624083 5.624616 1.404984 2.450019 2.623322 3.685510 0.000000 5.458237 6.312768 2.565747 7.405809 2.482377 1.404422 3.661539 3.661385 2.869534 0.000000 1.215766 2.459799 3.680890 2.461253 2.561458 3.708697 1.440769 2.554057 3.244467 4.989299 0.000000 4.497466 6.691769 4.164342 7.008428 2.396888 2.766931 3.811914 4.622703 1.386398 2.448137 4.608445 0.000000 5.488153 7.062810 3.755628 7.783440 2.795069 2.379861 4.213385 4.613118 2.446981 1.387211 5.322887 1.417415 0.000000 2.386315 1.224108 4.377053 1.376051 3.936051 4.832877 2.554269 3.012550 4.787144 6.206588 1.563147 6.131831 6.731031 0.000000 4.159816 2.822263 6.787627 1.474939 6.380767 7.320359 5.035779 5.400970 7.074824 8.693306 3.862710 8.454106 9.169378 2.487774 0.000000 5.613155 4.678470 1.003628 6.508826 3.264738 2.157516 3.247292 2.140628 4.535908 2.917437 4.610614 4.906830 4.256445 5.136170 7.454514 0.000000 4.169285 2.126964 2.184027 4.177831 3.359091 3.326115 2.237733 1.090547 4.726593 4.664217 2.960668 5.709227 5.683766 2.824711 4.942083 2.579748 0.000000 2.528743 5.454019 4.458135 5.194037 2.160811 3.438840 2.940272 4.227664 1.092062 3.961519 3.048283 2.175990 3.449067 4.600397 6.668747 5.422555 5.172334 0.000000 6.453194 6.929809 2.895602 8.239376 3.468402 2.175566 4.489042 4.196776 3.954376 1.084844 5.882187 3.439171 2.164147 6.977806 9.459488 2.868391 5.079629 5.046347 0.000000 5.027244 7.579971 5.253114 7.656045 3.390424 3.855853 4.745137 5.661839 2.147510 3.417257 5.354608 1.089426 2.162148 6.911541 9.124836 5.990804 6.740772 2.512830 4.318414 0.000000 6.515537 8.143306 4.687209 8.861149 3.883823 3.377276 5.301803 5.647881 3.416583 2.147159 6.402469 2.162770 1.089379 7.819873 10.254211 5.053245 6.702895 4.330352 2.497992 2.461827 0.000000 2.326390 3.195948 6.177760 1.020003 5.087664 6.297739 4.017754 4.902274 5.440258 7.554634 2.590038 6.819553 7.750963 2.094213 2.144571 7.039201 4.893133 4.830730 8.469355 7.341093 8.800987 0.000000 4.644501 3.576801 7.467127 2.131049 6.985957 7.961731 5.683910 6.094402 7.607741 9.317338 4.475099 8.984308 9.747312 3.210413 1.102917 8.140093 5.653854 7.140743 10.100047 9.609338 10.823811 2.531905 0.000000 4.644543 3.576756 7.466993 2.131041 6.985918 7.961645 5.683848 6.094271 7.607753 9.317260 4.475086 8.984313 9.747274 3.210387 1.102918 8.139945 5.653685 7.140795 10.099944 9.609371 10.823775 2.531972 1.796416 0.000000 4.706943 2.400106 6.510983 2.134242 6.491005 7.243705 5.066963 5.136060 7.370968 8.644428 4.132110 8.718351 9.278126 2.586546 1.109429 7.056340 4.480304 7.119026 9.310946 9.486374 10.367245 3.037423 1.788497 1.788493 0.000000 1.6626643 0.3295844 0.2755479 -9.98467 -9.94993 -9.94658 -9.92646 -9.91088 -9.90963 -9.90788 -9.90399 -9.89837 -9.89779 -0.98521 -0.96557 -0.91335 -0.83951 -0.77691 -0.73444 -0.67880 -0.66874 -0.65090 -0.60769 -0.57151 -0.55263 -0.53703 -0.51231 -0.49228 -0.45574 -0.44166 -0.42708 -0.41034 -0.40904 -0.39474 -0.39173 -0.38830 -0.37509 -0.36848 -0.36111 -0.35472 -0.33901 -0.32657 -0.31910 -0.30724 -0.30357 -0.25660 -0.24838 -0.21782 -0.21180 -0.19864 -0.18621 -0.09294 -0.04477 -0.01686 0.00626 0.04567 0.07424 0.07872 0.09363 0.10516 0.12135 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AuxInfo=1/0/N:15,12,13,9,10,8,5,7,6,11,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s6;s1s7;s9;s10s12;s2s4s11;s4;s3;s8;s9;s10;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609466 0.000000 4.661658 4.228046 0.000000 2.646362 2.342575 5.757579 0.000000 3.006972 4.461494 2.288973 5.010432 0.000000 4.375778 5.034454 1.413068 6.082760 1.434122 0.000000 2.399233 2.998501 2.276438 3.752880 1.463929 2.329880 0.000000 3.720798 2.862744 1.381086 4.427103 2.309326 2.290800 1.413397 0.000000 3.139488 5.562305 3.624779 5.605901 1.416862 2.457827 2.650690 3.712182 0.000000 5.494046 6.442976 2.558165 7.421288 2.497844 1.408983 3.684816 3.668016 2.889896 0.000000 1.281758 2.508215 3.682541 2.415322 2.595447 3.734978 1.448669 2.563972 3.301527 5.031326 0.000000 4.535996 6.846009 4.177718 7.015301 2.429578 2.786368 3.860554 4.663498 1.411146 2.469415 4.687897 0.000000 5.533200 7.219215 3.771811 7.804186 2.829350 2.404519 4.261069 4.649225 2.473445 1.411629 5.395058 1.424259 0.000000 2.433305 1.273572 4.432706 1.371490 3.989353 4.893056 2.597435 3.079428 4.845571 6.273962 1.557481 6.215487 6.818666 0.000000 4.095935 2.901291 6.889153 1.461546 6.400441 7.381352 5.068312 5.515094 7.060008 8.752940 3.823003 8.467479 9.215964 2.492836 0.000000 5.653111 4.787420 1.018879 6.554669 3.272581 2.165233 3.255714 2.133678 4.552534 2.914969 4.618975 4.931851 4.280347 5.196763 7.584268 0.000000 4.232761 2.246633 2.179257 4.263120 3.370923 3.328666 2.246750 1.087667 4.753217 4.663485 2.964553 5.748161 5.714726 2.900330 5.113106 2.564387 0.000000 2.546464 5.586203 4.465948 5.172761 2.177183 3.450755 2.976447 4.266376 1.092792 3.982667 3.122855 2.193104 3.471181 4.663898 6.631248 5.445807 5.214772 0.000000 6.501508 7.065250 2.902575 8.272521 3.495163 2.195586 4.521333 4.209078 3.985338 1.095445 5.929761 3.466028 2.188069 7.055225 9.547983 2.871237 5.081308 5.078112 0.000000 5.059304 7.732766 5.272166 7.652750 3.424644 3.881697 4.795223 5.706867 2.170888 3.450385 5.437573 1.095528 2.178222 6.992259 9.114290 6.022790 6.784634 2.525759 4.357130 0.000000 6.570598 8.303609 4.703373 8.888823 3.924629 3.403699 5.354756 5.684080 3.456013 2.170692 6.483580 2.182804 1.095498 7.913982 10.305978 5.072970 6.732339 4.366362 2.514672 2.495683 0.000000 2.119213 3.211405 6.052249 1.027966 4.911255 6.141872 3.864880 4.813265 5.248481 7.397787 2.418323 6.651318 7.593887 2.031144 2.185993 6.937240 4.862550 4.642808 8.331872 7.166318 8.651682 0.000000 4.564195 3.658416 7.563104 2.127266 6.991533 8.011241 5.708470 6.204935 7.571953 9.363254 4.432769 8.974531 9.774261 3.219854 1.105812 8.267637 5.825673 7.079056 10.177103 9.571346 10.855077 2.591481 0.000000 4.562581 3.657758 7.563316 2.127236 6.990416 8.010711 5.707793 6.205201 7.570009 9.362537 4.431816 8.972585 9.772891 3.219348 1.105837 8.268306 5.826565 7.076537 10.176728 9.568948 10.853639 2.591373 1.796481 0.000000 4.652204 2.435431 6.645624 2.084381 6.534482 7.336410 5.111058 5.268658 7.383069 8.739244 4.081547 8.764261 9.361301 2.555018 1.102228 7.221713 4.670050 7.105157 9.437639 9.509788 10.456730 3.030996 1.797054 1.796971 0.000000 1.6177894 0.3246041 0.2708291 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6105 NPrTT= 31720 LenC2= 5506 LenP2D= 18761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.987779058843 -684.066847748990 -0.079068690147 -684.173205218046 -0.106357469056 -683.685640810641 0.487564407405 -684.226523922833 -0.540883112192 -684.261753293008 -0.035229370175 -684.272332968816 -0.010579675808 -684.272955566238 -0.000622597421 -684.273015461798 -0.000059895560 -684.273020033237 -0.000004571439 -684.273003324652 0.000016708585 -684.273003423165 -0.000000098513 -684.273003461508 -0.000000038343 -684.273003582333 -0.000000120826 -684.273003599946 -0.000000017613 -684.273003601331 -0.000000001385 -684.273003601359 -0.000000000028 -684.273003601375 -0.000000000016 -684.273003601379 -0.000000000004 -684.273003601 19 6.816204023518e+02 -3.432432020887e+03 1.148967145819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93716289e-01 7.07737311e-01 2.73948167e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005637023 -0.081021507 -0.028417440 -0.009609178 0.063400039 0.021686969 -0.002889228 -0.023086381 -0.008575127 -0.012866108 0.002903381 -0.000338686 0.001107584 0.009398874 0.003495608 -0.004708399 0.003799671 0.000858556 0.004366586 -0.001392429 -0.000044668 0.001173786 0.013669706 0.004999514 -0.014940623 -0.006373202 -0.003876009 -0.007819121 0.013733234 0.004084181 -0.018859376 0.071090562 0.023473414 0.014498588 -0.005407266 -0.000389533 0.010605256 -0.012256050 -0.003260760 0.004492596 -0.053634542 -0.018719020 0.001597986 0.002870051 0.001201882 0.002547311 0.012353165 0.004699961 0.002867960 -0.001274322 -0.000155109 0.000410011 -0.001034865 -0.000333010 0.005086313 0.004951054 0.002315886 0.001736787 -0.003668912 -0.001134298 0.004371606 -0.000034195 0.000449351 0.008534061 -0.001207116 0.000475705 -0.001360503 -0.001729865 0.000494215 -0.001120428 -0.000940224 -0.001716508 0.005139510 -0.005108860 -0.001275076 0.081021507 0.017832791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.285299407869 -684.285562459243 -0.000263051374 -684.285547825700 0.000014633543 -684.285564231468 -0.000016405768 -684.285599117473 -0.000034886005 -684.285597017289 0.000002100185 -684.285599541998 -0.000002524709 -684.285599524366 0.000000017632 -684.285599590548 -0.000000066181 -684.285599593211 -0.000000002663 -684.285599593304 -0.000000000093 -684.285599593413 -0.000000000109 -684.285599593399 0.000000000014 -684.285599593 13 6.809984926714e+02 -3.415598985458e+03 1.140885822904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.754327 -18.736238 -14.069012 -14.026905 -10.000203 -9.989411 -9.956149 -9.951976 -9.927932 -9.917693 -9.917076 -9.916395 -9.910993 -9.905168 -9.904339 -0.955910 -0.934133 -0.919653 -0.842621 -0.774296 -0.733664 -0.679912 -0.670612 -0.657373 -0.608978 -0.575656 -0.551463 -0.534697 -0.510717 -0.493970 -0.457192 -0.446599 -0.427318 -0.411438 -0.407604 -0.394335 -0.394027 -0.388709 -0.373298 -0.363549 -0.361123 -0.354653 -0.337149 -0.320910 -0.312444 -0.307585 -0.306985 -0.255573 -0.240776 -0.218087 -0.215205 -0.200328 -0.189902 -0.103414 -0.052010 -0.021060 -0.002730 0.037845 0.067398 0.078795 0.092353 0.103513 0.116391 0.121057 0.128717 0.138769 0.146556 0.152204 0.156523 0.161553 0.174691 0.176746 0.192616 0.197279 0.202012 0.211954 0.232631 0.236460 0.252200 0.257082 0.259550 0.272526 0.285785 0.289938 0.300315 0.314937 0.323769 0.331366 0.337610 0.343362 0.346807 0.348713 0.355521 0.360565 0.369595 0.383529 0.391032 0.393243 0.404012 0.412818 0.419306 0.426455 0.445111 0.460064 0.463431 0.471948 0.488687 0.510062 0.514481 0.533519 0.557636 0.559297 0.578416 0.582445 0.588552 0.603588 0.621645 0.627686 0.653184 0.676491 0.711296 0.740700 0.764298 0.784306 0.806365 0.813967 0.821488 0.830056 0.867573 0.884607 0.911136 0.920343 0.938651 0.957703 0.966374 1.000132 1.006995 1.028208 1.053212 1.059443 1.078606 1.105503 1.127763 1.132586 1.148847 1.171757 1.224633 1.233303 1.299138 1.328490 1.375944 1.448845 1.472246 1.659484 1.726972 22.262801 22.480225 22.526243 22.543837 22.565015 22.578773 22.596079 22.659883 22.676616 22.744924 22.791940 31.465616 31.497215 41.541264 41.564988 29.117418 29.117880 22.044855 22.045543 15.956435 15.954923 15.954703 15.953911 15.957998 15.955251 15.952568 15.952315 15.956584 15.955947 15.955004 2.422159 2.645518 1.854884 2.147428 1.563946 1.680767 1.684626 1.678179 1.615616 1.657166 1.541761 1.582745 1.645575 1.397792 1.386463 1.603359 1.513429 1.333087 1.574612 1.114715 1.110360 1.673310 1.331337 1.996565 1.489806 1.322907 1.541049 1.939707 1.488224 1.747420 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85918 0.97106 0.87968 1.32972 1.03794 0.99768 0.46136 0.23574 0.35977 1.13250 0.85923 0.96915 0.86267 1.30317 1.03042 1.04814 0.46022 0.24555 0.38462 1.15916 0.83110 0.83019 0.73075 0.98816 1.01341 1.11313 0.11823 0.20136 0.41769 1.15914 0.83119 0.82485 0.70783 0.95922 1.02239 1.13121 0.08485 0.20903 0.43509 1.17431 0.81382 0.75127 0.46185 0.89291 0.91282 0.81563 -0.10725 -0.04520 0.17965 1.17433 0.81393 0.75997 0.32225 0.93283 0.82251 0.83719 -0.10223 0.02338 0.18504 1.17424 0.81388 0.74407 0.44285 0.90229 0.88939 0.85497 -0.15119 -0.12283 0.21100 1.17443 0.81398 0.76433 0.56330 0.85175 0.94002 0.77328 0.09262 0.15209 0.19455 1.17439 0.81403 0.75345 0.56408 0.92795 0.91290 0.77008 0.08017 0.15473 0.22152 1.17433 0.81416 0.74669 0.53255 0.90507 0.91764 0.80900 0.06527 0.13995 0.24448 1.17459 0.81368 0.78157 0.45074 0.92828 0.83430 0.71534 0.09012 0.08083 0.17102 1.17441 0.81414 0.75336 0.53044 0.91218 0.91125 0.78079 -0.00137 0.13482 0.23138 1.17442 0.81418 0.75537 0.52704 0.93589 0.88647 0.77781 0.13087 -0.00655 0.21486 1.17455 0.81394 0.78706 0.27944 0.88773 0.84304 0.75183 0.09998 0.04467 0.15354 1.17423 0.81445 0.73199 0.69771 0.77706 0.96575 0.95285 0.08294 0.21341 0.20513 0.49134 0.19050 0.49995 0.17631 0.51027 0.20421 0.51440 0.25239 0.51556 0.25814 0.51561 0.25851 0.47873 0.17362 0.51042 0.25808 0.51041 0.25808 0.50422 0.22691 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.264645 -0.295677 -0.403195 -0.364804 0.150192 0.230784 0.241327 -0.320360 -0.373278 -0.349135 -0.040477 -0.241401 -0.210368 0.164222 -0.615510 0.318155 0.323743 0.285514 0.233216 0.226300 0.225872 0.347645 0.231500 0.231511 0.268870 0.00000 4.51023014e-01 6.76676086e-01 2.92967361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1464 1.7199 0.7446 2.1970 -66.8063 -79.3676 -88.6341 10.9647 6.1756 4.8641 11.4630 -1.0982 -10.3648 10.9647 6.1756 4.8641 -37.8898 -21.8092 48.1006 36.4583 -39.1160 2.0729 -12.4707 -12.2455 28.5759 12.9522 -3461.5814 -683.9609 -245.4357 154.0903 -65.0116 118.4533 -54.2859 -186.0695 -108.8056 -786.4905 -739.2151 -164.9759 7.6104 -51.0625 30.4568 0 -684.2855996 5.238E-9 2.893E-5 8.5224652,-0.8165215,-7.7059437,8.1519703,4.5914066,3.6163726 C01 [X(C11H10N2O2)] 0.451023 0.6766761 0.2929674 @ -0.000006350 -0.000045821 0.000000656 -0.000013488 -0.000009157 0.000018615 -0.000091856 -0.000037827 -0.000024148 0.000035071 -0.000069091 0.000001676 -0.000000828 0.000039925 0.000012504 0.000009754 -0.000017795 -0.000005192 0.000040456 -0.000011231 0.000004826 0.000080888 0.000058387 0.000035331 0.000019736 -0.000031220 -0.000009581 -0.000006859 -0.000006936 -0.000004920 -0.000104110 0.000012011 -0.000021562 -0.000016142 -0.000015227 -0.000008857 0.000005805 0.000013924 0.000003320 0.000060809 0.000075716 -0.000008790 -0.000011421 0.000000410 0.000003284 0.000024433 0.000014739 0.000006682 -0.000019252 -0.000012526 -0.000009709 -0.000013296 0.000005087 -0.000001355 0.000012371 0.000009241 0.000002433 0.000004498 -0.000000672 -0.000001927 0.000008127 -0.000000210 -0.000001925 -0.000036214 0.000036828 0.000002765 0.000003326 -0.000004021 0.000006573 0.000004792 0.000000407 -0.000001477 0.000009752 -0.000004943 0.000000776 192.1298999999999 AuxInfo=1/0/N:15,12,13,9,10,8,5,7,6,11,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s6;s1s7;s9;s10s12;s2s4s11;s4;s3;s8;s9;s10;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000222599 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,12,13,9,10,8,5,7,6,11,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s6;s1s7;s9;s10s12;s2s4s11;s4;s3;s8;s9;s10;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11558.inp" -scrdir="/scratch/" chk=000222599-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 000222599 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000049 0.006502 0.001838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.072302e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.4290567912 170 400 170 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,12,13,9,10,8,5,7,6,11,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s6;s1s7;s9;s10s12;s2s4s11;s4;s3;s8;s9;s10;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.609466 0.000000 4.661657 4.228045 0.000000 2.646363 2.342575 5.757579 0.000000 3.006972 4.461494 2.288974 5.010432 0.000000 4.375777 5.034453 1.413067 6.082760 1.434123 0.000000 2.399232 2.998502 2.276439 3.752880 1.463929 2.329880 0.000000 3.720797 2.862744 1.381086 4.427103 2.309326 2.290799 1.413397 0.000000 3.139488 5.562305 3.624779 5.605901 1.416862 2.457827 2.650690 3.712182 0.000000 5.494045 6.442976 2.558165 7.421287 2.497844 1.408983 3.684816 3.668016 2.889896 0.000000 1.281758 2.508214 3.682541 2.415321 2.595447 3.734978 1.448669 2.563972 3.301527 5.031326 0.000000 4.535995 6.846009 4.177718 7.015301 2.429578 2.786369 3.860553 4.663498 1.411146 2.469415 4.687897 0.000000 5.533199 7.219215 3.771812 7.804187 2.829350 2.404519 4.261069 4.649225 2.473445 1.411629 5.395058 1.424260 0.000000 2.433305 1.273572 4.432706 1.371490 3.989353 4.893056 2.597436 3.079428 4.845571 6.273962 1.557481 6.215487 6.818666 0.000000 4.095936 2.901291 6.889153 1.461547 6.400441 7.381352 5.068313 5.515095 7.060008 8.752940 3.823003 8.467480 9.215965 2.492837 0.000000 5.653110 4.787420 1.018879 6.554669 3.272581 2.165233 3.255715 2.133678 4.552534 2.914969 4.618975 4.931852 4.280347 5.196762 7.584269 0.000000 4.232761 2.246634 2.179256 4.263120 3.370923 3.328665 2.246751 1.087667 4.753217 4.663485 2.964553 5.748161 5.714726 2.900331 5.113107 2.564386 0.000000 2.546464 5.586203 4.465948 5.172762 2.177183 3.450756 2.976447 4.266376 1.092792 3.982667 3.122856 2.193104 3.471181 4.663898 6.631248 5.445808 5.214772 0.000000 6.501507 7.065250 2.902575 8.272521 3.495163 2.195586 4.521332 4.209077 3.985338 1.095445 5.929761 3.466028 2.188069 7.055225 9.547983 2.871237 5.081307 5.078112 0.000000 5.059304 7.732766 5.272167 7.652750 3.424644 3.881698 4.795223 5.706867 2.170888 3.450385 5.437574 1.095527 2.178222 6.992259 9.114291 6.022790 6.784634 2.525760 4.357130 0.000000 6.570597 8.303609 4.703373 8.888823 3.924630 3.403700 5.354756 5.684080 3.456013 2.170692 6.483580 2.182804 1.095498 7.913983 10.305979 5.072971 6.732339 4.366362 2.514672 2.495682 0.000000 2.119214 3.211406 6.052249 1.027967 4.911255 6.141872 3.864880 4.813266 5.248481 7.397787 2.418323 6.651318 7.593887 2.031145 2.185994 6.937241 4.862550 4.642808 8.331872 7.166318 8.651682 0.000000 4.564196 3.658417 7.563105 2.127267 6.991534 8.011241 5.708470 6.204935 7.571953 9.363255 4.432769 8.974532 9.774261 3.219855 1.105812 8.267637 5.825674 7.079056 10.177103 9.571346 10.855078 2.591482 0.000000 4.562581 3.657758 7.563316 2.127235 6.990415 8.010711 5.707793 6.205201 7.570009 9.362537 4.431816 8.972584 9.772891 3.219347 1.105836 8.268305 5.826565 7.076537 10.176728 9.568948 10.853638 2.591373 1.796481 0.000000 4.652204 2.435430 6.645623 2.084381 6.534482 7.336409 5.111058 5.268658 7.383069 8.739244 4.081546 8.764261 9.361300 2.555018 1.102228 7.221713 4.670050 7.105157 9.437639 9.509789 10.456730 3.030996 1.797055 1.796971 0.000000 C11H10N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,12,13,9,10,8,5,7,6,11,14,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s5;s5;s3s7;s5;s6;s1s7;s9;s10s12;s2s4s11;s4;s3;s8;s9;s10;s12;s13;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6177894 0.3246041 0.2708291 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= 6105 NPrTT= 31720 LenC2= 5506 LenP2D= 18761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -684.001454262280 -684.068923181555 -0.067468919275 -684.168675959300 -0.099752777745 -683.648541630622 0.520134328679 -684.241057865558 -0.592516234936 -684.278068729682 -0.037010864124 -684.283848176870 -0.005779447188 -684.285496757581 -0.001648580711 -684.285581271867 -0.000084514286 -684.285590715180 -0.000009443313 -684.285569152936 0.000021562244 -684.285569164670 -0.000000011735 -684.285569441702 -0.000000277031 -684.285569541501 -0.000000099800 -684.285569574764 -0.000000033263 -684.285569575785 -0.000000001020 -684.285569575933 -0.000000000148 -684.285569575961 -0.000000000028 -684.285569575965 -0.000000000004 -684.285569576 19 6.809986692190e+02 -3.415599436333e+03 1.140886140747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 5.28D+02 1.29D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 2.21D+02 3.00D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 1.18D+00 1.02D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 6.43D-04 2.23D-03. 58 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 1.38D-07 4.32D-05. 13 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 9.70D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 2.19D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.239 6.926 150.417 -0.022 0.006 59.579 384.679 43.750 404.557 -0.058 -0.041 88.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1107.100S Mon Dec 4 13:21:25 2017 -18.75433 -18.73623 -14.06901 -14.02690 -10.00019 -9.98941 -9.95614 -9.95198 -9.92793 -9.91769 -9.91707 -9.91639 -9.91099 -9.90516 -9.90433 -0.95591 -0.93413 -0.91965 -0.84262 -0.77429 -0.73366 -0.67991 -0.67061 -0.65737 -0.60898 -0.57565 -0.55146 -0.53469 -0.51072 -0.49397 -0.45719 -0.44660 -0.42732 -0.41144 -0.40760 -0.39433 -0.39402 -0.38871 -0.37330 -0.36355 -0.36112 -0.35465 -0.33714 -0.32091 -0.31244 -0.30758 -0.30698 -0.25557 -0.24077 -0.21808 -0.21521 -0.20032 -0.18990 -0.10341 -0.05201 -0.02106 -0.00273 0.03784 0.06740 0.07880 0.09236 0.10351 0.11639 0.12106 0.12872 0.13878 0.14655 0.15219 0.15653 0.16156 0.17470 0.17677 0.19261 0.19729 0.20200 0.21195 0.23265 0.23645 0.25219 0.25707 0.25956 0.27253 0.28580 0.28995 0.30036 0.31493 0.32377 0.33136 0.33760 0.34335 0.34681 0.34871 0.35553 0.36057 0.36961 0.38353 0.39110 0.39323 0.40405 0.41283 0.41926 0.42649 0.44511 0.46007 0.46345 0.47197 0.48871 0.51005 0.51449 0.53353 0.55767 0.55933 0.57841 0.58245 0.58857 0.60359 0.62166 0.62774 0.65320 0.67649 0.71130 0.74071 0.76431 0.78431 0.80639 0.81396 0.82148 0.83006 0.86757 0.88460 0.91114 0.92032 0.93866 0.95770 0.96634 1.00014 1.00699 1.02815 1.05319 1.05943 1.07859 1.10553 1.12777 1.13257 1.14884 1.17173 1.22461 1.23328 1.29914 1.32849 1.37596 1.44886 1.47226 1.65949 1.72698 22.26281 22.48023 22.52625 22.54384 22.56502 22.57878 22.59609 22.65989 22.67662 22.74493 22.79194 31.46562 31.49722 41.54127 41.56500 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.264607 -0.295802 -0.403132 -0.364947 0.150432 0.230707 0.241449 -0.320448 -0.373384 -0.349176 -0.040661 -0.241375 -0.210445 0.164576 -0.615523 0.318149 0.323757 0.285492 0.233233 0.226273 0.225904 0.347651 0.231513 0.231529 0.268836 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 O O N N C C C C C C C C C C C -0.264607 -0.295802 -0.084983 -0.017296 0.150432 0.230707 0.241449 0.003308 -0.087893 -0.115942 -0.040661 -0.015103 0.015459 0.164576 0.116356 0.00000 4.63411438e-01 7.29597412e-01 2.53203305e-03 2.24238946e+02 6.92563936e+00 1.50416548e+02 -2.20999062e-02 6.27362844e-03 5.95786290e+01 -8.3216 -5.5269 -1.2200 0.0001 0.0004 0.0009 44.3034 56.2779 105.8311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2843 56.2743 105.8300 106.5945 127.3175 168.8056 195.2169 224.5491 262.0173 286.3970 344.3752 395.7075 425.1986 446.1029 492.3072 534.5648 575.6283 591.8807 604.5722 638.2966 642.8733 753.8020 759.5463 760.3751 762.4014 767.3858 801.9465 861.0913 868.7423 881.8167 890.4286 949.2200 990.3609 1010.5045 1039.5200 1085.6635 1120.1964 1124.0475 1149.4987 1151.5376 1168.4431 1207.6981 1239.6743 1247.4310 1290.8271 1357.2933 1391.7520 1421.5297 1427.2253 1449.2416 1457.4015 1482.0180 1484.0113 1495.0418 1510.1757 1572.6376 1591.4693 1619.3331 1632.3492 2977.9624 3056.6315 3104.7810 3130.1441 3142.1489 3161.2823 3184.8978 3243.6509 3465.8574 3595.5310 5.0008 6.1544 1.0651 4.5047 5.4560 3.7532 5.4111 4.1259 5.7035 5.3720 5.0616 7.7283 2.9396 5.4778 7.9876 7.3664 3.9343 7.7870 1.5762 6.5807 2.0291 1.4094 1.2074 5.1984 3.1153 5.1286 5.0699 4.7719 1.4194 4.9202 1.4279 1.3738 1.3117 2.0873 5.2715 1.7457 1.3023 1.4340 2.0616 1.6207 1.2279 2.1034 1.6998 2.7323 2.4668 2.6432 5.5727 1.2016 2.4806 3.6131 1.3161 2.9134 1.0448 6.4066 1.6697 5.8848 6.6195 8.7393 7.1670 1.0346 1.1018 1.0990 1.0858 1.0914 1.0976 1.0964 1.1003 1.0767 1.0811 0.0058 0.0115 0.0070 0.0302 0.0521 0.0630 0.1215 0.1226 0.2307 0.2596 0.3537 0.7130 0.3131 0.6423 1.1406 1.2402 0.7681 1.6073 0.3394 1.5797 0.4941 0.4718 0.4104 1.7708 1.0669 1.7794 1.9210 2.0847 0.6312 2.2542 0.6671 0.7293 0.7580 1.2558 3.3562 1.2123 0.9628 1.0675 1.6050 1.2662 0.9877 1.8075 1.5391 2.5050 2.4217 2.8690 6.3597 1.4306 2.9771 4.4711 1.6470 3.7701 1.3557 8.4369 2.2435 8.5752 9.8781 13.5020 11.2516 5.4059 6.0649 6.2417 6.2681 6.3486 6.4630 6.5523 6.8206 7.6204 8.2342 4.8112 6.1493 0.3016 2.6321 0.8230 0.0316 9.2421 12.3428 0.0545 0.0808 41.8895 7.4330 11.0414 8.3549 7.9144 4.5721 0.1273 2.1440 81.6962 17.9839 29.9362 2.9701 233.0831 2.2167 1.9351 23.3681 0.5321 3.1784 1.2334 64.3352 14.3312 4.6467 0.8344 10.3254 18.6559 41.8309 0.0105 39.7595 31.6325 49.5073 8.4430 9.7550 31.8537 27.8704 2.6914 30.4743 40.5374 42.9480 107.7810 33.6215 123.0102 4.2821 15.8723 13.8354 309.5512 215.1888 9.3087 142.1632 11.4254 78.7289 34.2408 4.3083 0.1670 18.7474 28.0558 6.6275 26.4294 56.2777 78.7089 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 -0.33 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 -0.12 0.00 0.00 -0.29 0.00 0.00 -0.09 -0.14 -0.01 -0.41 0.14 0.01 -0.41 0.00 0.00 -0.32 0.00 0.00 -0.15 0.00 0.00 0.45 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.26 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.11 0.00 0.00 0.27 0.00 0.00 0.13 0.00 0.00 -0.35 -0.02 -0.26 -0.20 0.02 0.26 -0.20 0.00 0.00 0.25 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.11 0.49 0.26 -0.11 -0.50 0.26 0.00 -0.01 -0.59 0.10 0.12 0.00 -0.10 0.01 0.00 0.10 0.06 0.00 0.07 -0.08 0.00 -0.03 0.07 0.00 0.04 0.01 0.00 0.00 0.15 0.00 0.08 0.14 0.00 -0.14 0.03 0.00 0.03 -0.10 0.00 0.02 0.12 0.00 -0.15 -0.08 0.00 -0.07 -0.15 0.00 -0.02 0.03 0.00 0.03 -0.28 0.00 0.16 0.04 0.00 0.12 0.19 0.00 -0.22 0.09 0.00 0.11 -0.16 0.00 -0.23 -0.12 0.00 -0.08 -0.23 0.00 0.20 -0.04 0.00 0.07 -0.39 -0.02 0.09 -0.32 -0.02 -0.14 -0.28 0.04 0.00 0.00 0.28 0.00 0.00 0.09 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