Gaussian 09 GINC-KIMIK2097 CBGUSER 000153568 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.19759999999985 0 1 AuxInfo=1/0/N:15,14,11,13,16,17,10,8,9,12,5,6,4,7,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:25SO1O1N2N2N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;s7;s1s5s8;s4;s8;s1s4s6;s10;s11;s10;s5s14;s6s13;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20211.inp" -scrdir="/scratch/" chk=000153568.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000153568 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 5 6 6 7 8 8 10 10 11 11 13 13 14 14 15 15 15 16 17 9 12 7 7 10 12 9 16 12 17 8 9 11 13 15 14 18 17 19 16 20 21 22 23 24 25 1.7907 1.7853 1.2539 1.2539 1.3491 1.3451 1.3519 1.3518 1.3452 1.3493 1.4218 1.3856 1.3904 1.38 1.4919 1.3905 1.0869 1.3798 1.0825 1.3856 1.0839 1.095 1.0946 1.0946 1.085 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 12 2 2 3 7 7 9 1 1 5 4 4 13 8 8 14 1 1 4 10 10 17 11 11 16 10 10 10 21 21 22 5 5 14 6 6 13 1 4 5 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 16 16 16 17 17 17 12 12 16 17 3 8 8 9 11 11 5 8 8 13 15 15 14 18 18 4 6 6 17 19 19 16 20 20 21 22 23 22 23 23 14 24 24 13 25 25 100.9979 114.8276 116.3754 114.8249 122.1693 118.9158 118.9148 123.1268 118.9627 117.9105 114.531 121.4331 124.0359 123.7529 116.7291 119.5181 119.7335 122.4241 117.8423 116.3925 116.4008 127.2067 115.6387 122.7472 121.6141 117.9088 121.0384 121.0528 111.0248 110.3635 110.3634 107.9379 107.9675 109.1051 124.0358 115.1695 120.7947 123.7493 115.2909 120.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 12 12 10 10 16 16 9 9 17 17 12 12 2 2 3 3 7 7 11 11 7 7 9 9 4 4 15 15 4 4 4 13 13 13 8 8 18 18 10 10 19 19 11 11 20 20 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 12 12 10 10 12 12 9 9 16 16 12 12 17 17 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 5 8 4 6 13 15 1 6 1 8 14 24 1 4 13 25 9 11 9 11 1 5 1 5 14 18 14 18 17 19 17 19 21 22 23 21 22 23 16 20 16 20 6 25 6 25 5 24 5 24 -60.0285 120.0003 -30.0499 149.9999 -0.0073 -179.9722 -179.9571 -0.0131 -179.9631 0.0072 -0.0068 -179.9738 179.9584 0.0144 0.0048 179.9884 179.9751 0.0034 -0.0532 179.9751 -0.0086 -179.9769 179.9634 -0.0049 179.975 -0.0263 0.0018 -179.9994 0.0235 -179.9866 179.9874 -0.0226 0.1409 119.7851 -119.5403 -179.8255 -60.1813 60.4933 -0.0014 179.9838 179.9998 -0.015 -0.0221 179.9951 179.9878 0.005 0.0041 179.9693 -179.9811 -0.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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= 7503 NPrTT= 38606 LenC2= 6751 LenP2D= 22171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.35D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00506 0.00892 0.01694 0.01736 0.01982 0.02191 0.02218 0.02244 0.02263 0.02289 0.02334 0.02367 0.02386 0.02413 0.02549 0.03036 0.03954 0.05077 0.07337 0.07391 0.09502 0.14701 0.15302 0.15964 0.15991 0.16000 0.16008 0.16076 0.16208 0.17877 0.20982 0.22055 0.22461 0.23582 0.24498 0.24622 0.25072 0.25221 0.25412 0.26038 0.26714 0.28460 0.31198 0.33706 0.34237 0.34271 0.34339 0.35173 0.35406 0.35477 0.35517 0.35677 0.39041 0.40625 0.42560 0.45335 0.45819 0.46197 0.47756 0.48952 0.52334 0.52844 0.53647 0.54057 0.56059 0.59698 0.76804 0.80420 RFO step: Lambda=-1.49111961D-09. 1 2 0.00134302 0.00000071 0.00000040 0.00000000 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 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 3.44009 3.53817 2.44458 2.45108 2.59630 2.56198 2.58039 2.56110 2.56200 2.58831 2.77466 2.70270 2.67357 2.68558 2.85217 2.65363 2.06611 2.66388 2.06730 2.67855 2.06539 2.07921 2.08970 2.08930 2.07058 2.06954 1.68291 2.03915 2.08687 2.00785 2.16253 2.07084 2.04981 2.13831 2.05298 2.09189 2.03912 2.14615 2.09791 2.09450 2.05016 2.13852 2.07889 2.06306 2.14123 2.02495 2.02626 2.23006 2.06010 2.11173 2.11132 2.05652 2.11962 2.10705 1.91485 1.93683 1.93911 1.89916 1.90143 1.87136 2.15427 2.01888 2.11003 2.13423 2.02475 2.12419 0.02302 -3.11797 -1.64091 1.56199 0.00446 -3.14015 -3.10219 -0.03026 -3.13751 0.00349 -0.00045 3.14157 3.10426 0.03237 -0.00920 3.13713 3.12903 -0.01260 -0.01304 3.12851 -0.00470 3.13752 3.13694 -0.00403 -3.14008 0.00173 0.00147 -3.13990 0.01472 -3.13703 -3.12370 0.00773 -0.01260 2.08668 -2.11616 3.12590 -1.05801 1.02233 0.00144 -3.14133 -3.14038 0.00003 -0.01231 3.12428 3.13944 -0.00716 -0.00206 3.13908 3.14070 -0.00134 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00083 -0.00077 0.00148 0.00153 0.00009 0.00009 0.00002 -0.00004 -0.00001 -0.00007 -0.00001 -0.00001 -0.00010 -0.00005 0.00008 0.00005 0.00049 0.00049 0.00051 0.00050 0.00003 0.00009 0.00004 0.00010 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00009 -0.00003 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00004 -0.00001 0.00006 0.00006 0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00008 0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00036 0.00040 0.00040 0.00035 0.00039 0.00038 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00085 -0.00079 0.00156 0.00159 0.00008 0.00006 0.00002 -0.00002 0.00001 -0.00006 -0.00001 0.00000 -0.00010 -0.00007 0.00009 0.00003 0.00049 0.00048 0.00050 0.00048 0.00000 0.00007 0.00001 0.00008 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 0.00029 0.00031 0.00031 0.00028 0.00030 0.00030 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 3.44010 3.53813 2.44458 2.45107 2.59626 2.56202 2.58039 2.56110 2.56197 2.58834 2.77467 2.70269 2.67357 2.68561 2.85217 2.65363 2.06611 2.66386 2.06730 2.67855 2.06539 2.07921 2.08970 2.08930 2.07058 2.06954 1.68296 2.03915 2.08687 2.00786 2.16253 2.07084 2.04982 2.13832 2.05298 2.09189 2.03913 2.14615 2.09791 2.09451 2.05018 2.13850 2.07889 2.06307 2.14123 2.02496 2.02624 2.23006 2.06010 2.11172 2.11132 2.05651 2.11963 2.10704 1.91485 1.93683 1.93911 1.89918 1.90141 1.87136 2.15427 2.01888 2.11003 2.13423 2.02474 2.12421 0.02217 -3.11875 -1.63935 1.56358 0.00454 -3.14008 -3.10218 -0.03028 -3.13750 0.00344 -0.00046 3.14156 3.10416 0.03231 -0.00911 3.13716 3.12952 -0.01212 -0.01255 3.12899 -0.00470 3.13759 3.13695 -0.00395 -3.14011 0.00170 0.00143 -3.13994 0.01466 -3.13708 -3.12374 0.00770 -0.01231 2.08699 -2.11585 3.12618 -1.05771 1.02263 0.00142 -3.14132 -3.14039 0.00005 -0.01235 3.12430 3.13939 -0.00714 -0.00202 3.13912 3.14071 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.004581 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.977673e-09 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 1 2 3 4 4 5 5 6 6 7 8 8 10 10 11 11 13 13 14 14 15 15 15 16 17 9 12 7 7 10 12 9 16 12 17 8 9 11 13 15 14 18 17 19 16 20 21 22 23 24 25 1.8204 1.8723 1.2936 1.2971 1.3739 1.3557 1.3655 1.3553 1.3558 1.3697 1.4683 1.4302 1.4148 1.4211 1.5093 1.4042 1.0933 1.4097 1.094 1.4174 1.093 1.1003 1.1058 1.1056 1.0957 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 9 12 2 2 3 7 7 9 1 1 5 4 4 13 8 8 14 1 1 4 10 10 17 11 11 16 10 10 10 21 21 22 5 5 14 6 6 13 1 4 5 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 16 16 16 17 17 17 12 12 16 17 3 8 8 9 11 11 5 8 8 13 15 15 14 18 18 4 6 6 17 19 19 16 20 20 21 22 23 22 23 23 14 24 24 13 25 25 96.4238 116.8348 119.5691 115.0415 123.904 118.6505 117.4455 122.5161 117.6272 119.8567 116.833 122.9654 120.2016 120.0058 117.4658 122.5282 119.1117 118.2047 122.6836 116.021 116.0959 127.7732 118.035 120.993 120.9695 117.8296 121.4455 120.7248 109.7127 110.9723 111.1029 108.8141 108.944 107.221 123.4308 115.6734 120.8957 122.2826 116.0097 121.7071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 12 12 10 10 16 16 9 9 17 17 12 12 2 2 3 3 7 7 11 11 7 7 9 9 4 4 15 15 4 4 4 13 13 13 8 8 18 18 10 10 19 19 11 11 20 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 9 9 12 12 10 10 12 12 9 9 16 16 12 12 17 17 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 5 8 4 6 13 15 1 6 1 8 14 24 1 4 13 25 9 11 9 11 1 5 1 5 14 18 14 18 17 19 17 19 21 22 23 21 22 23 16 20 16 20 6 25 6 25 5 24 5 1.3191 -178.6464 -94.017 89.4954 0.2556 -179.9171 -177.7427 -1.734 -179.7663 0.2002 -0.0259 179.9986 177.8609 1.8548 -0.5272 179.7442 179.2802 -0.722 -0.7474 179.2504 -0.269 179.7666 179.7332 -0.2311 -179.9134 0.0994 0.0845 -179.9028 0.8432 -179.7388 -178.975 0.443 -0.7217 119.5578 -121.2472 179.1009 -60.6196 58.5754 0.0826 -179.9849 -179.9308 0.0017 -0.7055 179.0079 179.8764 -0.4102 -0.1181 179.8561 179.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19759999999985 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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 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 N 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 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-33.7483 -9.7081 55.0650 -6.8804 1.5000 12.6654 -0.3183 9.6695 -3330.5410 -1166.8163 -792.6893 -116.7627 -40.2181 -86.2009 65.2605 -18.1362 51.6967 -816.5012 -757.7428 -339.0079 -50.9316 -30.7660 5.4196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19759999999985 AuxInfo=1/0/N:15,14,11,13,16,17,10,8,9,12,5,6,4,7,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:25SO1O1N2N2N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;s7;s1s5s8;s4;s8;s1s4s6;s10;s11;s10;s5s14;s6s13;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516326 0.000000 2.693173 2.286407 0.000000 2.751507 6.901165 5.302735 0.000000 2.724440 4.800915 4.199273 3.276314 0.000000 2.752597 6.836646 5.280605 2.434718 3.222154 0.000000 3.223023 1.293616 1.297055 5.648731 3.780858 5.597715 0.000000 2.862305 2.377122 2.365115 4.854564 2.423809 4.792623 1.468289 0.000000 1.820419 3.693973 2.835471 3.492626 1.365485 3.443475 2.541450 1.430205 0.000000 4.034987 8.195283 6.647019 1.373902 4.137874 2.810851 6.951036 6.049154 4.652670 0.000000 4.165636 2.747184 3.632060 5.777563 2.821828 5.700227 2.466596 1.414794 2.462072 6.838874 0.000000 1.872318 6.192381 4.553210 1.355743 2.723272 1.355752 4.915372 4.153427 2.753574 2.325366 5.168814 0.000000 4.568220 8.773548 7.247783 2.420771 4.499349 2.434258 7.526419 6.565370 5.139139 1.421149 7.300507 2.696697 0.000000 4.629075 4.151283 4.793877 5.627984 2.441833 5.546596 3.756515 2.430364 2.810013 6.471792 1.404243 5.133709 6.833852 0.000000 5.205722 9.159291 7.666637 2.465440 5.203054 4.319147 7.956730 7.067627 5.751418 1.509302 7.779058 3.700043 2.569901 7.354812 0.000000 4.001809 4.961607 4.968242 4.471540 1.355276 4.400795 4.222436 2.754333 2.351122 5.172591 2.416489 4.041554 5.468677 1.417426 6.089699 0.000000 4.018700 8.129802 6.617177 2.771371 4.077364 1.369676 6.897341 5.985865 4.599626 2.426933 6.760861 2.299145 1.409665 6.387986 3.836191 5.096468 0.000000 5.020456 2.363448 3.923581 6.801522 3.914354 6.721101 2.634096 2.158516 3.441721 7.900603 1.093340 6.187236 8.384536 2.196685 8.812203 3.432388 7.819712 0.000000 5.662127 9.836701 8.341012 3.415196 5.436909 3.421323 8.599398 7.596406 6.178289 2.194893 8.256767 3.790618 1.093969 7.683671 2.816023 6.285331 2.184267 9.347555 0.000000 5.720164 4.821760 5.770827 6.576480 3.420427 6.489976 4.647607 3.434040 3.902154 7.322538 2.183530 6.141392 7.641072 1.092957 8.127960 2.187843 7.232861 2.564856 8.416586 0.000000 5.056783 8.762750 7.299625 2.520805 5.201981 4.776273 7.602455 6.808085 5.598140 2.146826 7.541294 3.873446 3.461840 7.228318 1.100269 6.084378 4.572750 8.518794 3.869932 8.015830 0.000000 5.899383 9.626895 8.326994 3.199916 5.392685 4.844942 8.469682 7.442171 6.157391 2.166927 7.975413 4.348120 2.900499 7.368652 1.105822 6.071541 4.217701 9.015266 2.889163 8.024757 1.793935 0.000000 5.894057 10.031851 8.395088 3.211132 6.179573 4.836952 8.801411 7.993852 6.653089 2.168403 8.782673 4.357716 2.889292 8.402315 1.105608 7.125213 4.202162 9.816126 2.871389 9.196755 1.795216 1.780207 0.000000 4.800196 6.040781 6.030698 4.727162 2.079433 4.661170 5.317426 3.849161 3.316694 5.151522 3.421661 4.448215 5.321871 2.191939 5.967495 1.095702 5.076324 4.364567 5.989210 2.538452 6.081684 5.760357 7.005374 0.000000 4.847716 8.777774 7.328948 3.865723 4.799192 2.095460 7.583524 6.674103 5.354019 3.437755 7.379799 3.281780 2.193011 6.957696 4.753545 5.694596 1.095156 8.416128 2.548206 7.739818 5.576717 5.031551 5.007154 5.595041 0.000000 0.8738379 0.2477794 0.2207710 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= 187 187 187 187 187 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 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 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 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= 7503 NPrTT= 38606 LenC2= 6601 LenP2D= 21516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.59D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1151.82785172484 -1151.88246774522 -0.054616020378 -1146.30804523039 5.574422514825 -1151.85344681947 -5.545401589080 -1150.61428253874 1.239164280734 -1152.18355951654 -1.569276977799 -1152.19154094867 -0.007981432135 -1152.19880352644 -0.007262577765 -1152.20312002459 -0.004316498149 -1152.20399109475 -0.000871070161 -1152.20411899265 -0.000127897906 -1152.20414973253 -0.000030739880 -1152.20416377801 -0.000014045481 -1152.20416869114 -0.000004913128 -1152.20411051641 0.000058174733 -1152.20411013943 0.000000376976 -1152.20411072379 -0.000000584359 -1152.20411020147 0.000000522323 -1152.20411106885 -0.000000867378 -1152.20411111581 -0.000000046963 -1152.20411111621 -0.000000000402 -1152.20411111630 -0.000000000088 -1152.20411111632 -0.000000000018 -1152.20411112 23 1.149200086279e+03 -5.267843764799e+03 1.685893158096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 2818572288 MDV= 2639539995 LenX= 2639539995 LenY= 2639501918 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.62602542e-01 2.45201801e+00 -7.00873481e-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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009629475 -0.025924193 0.023630590 -0.043583500 0.004515386 -0.032206046 0.021205142 -0.040321657 0.009681139 -0.005075976 0.001649096 -0.005400867 -0.001955243 0.003763547 -0.000978791 -0.002166342 -0.008881002 0.010209647 0.000828652 -0.004340549 -0.000685464 -0.007736897 0.019053173 0.004470262 0.025565847 -0.002190651 0.007356679 -0.014547430 0.021726386 -0.031126855 -0.021289117 0.011555891 -0.011175565 -0.008220834 0.007083452 0.010886976 0.016313982 -0.000799966 0.003623012 -0.009845477 0.002642896 -0.006721321 -0.006370307 0.004045126 -0.006402200 0.016680338 0.012363189 0.013547182 0.017118161 -0.015423617 0.018114268 -0.002130727 -0.007808603 -0.003063744 0.004750646 0.002867989 -0.002848148 -0.003411276 0.004970429 -0.000996732 -0.004066350 -0.000259289 -0.000293025 0.004836284 0.005899057 -0.001060665 0.005129939 -0.000401938 -0.005752207 0.001836423 0.006837271 0.003147593 0.006504587 -0.002621422 0.004044283 0.043583500 0.013116252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.23430363511 -1152.23434710859 -0.000043473477 -1152.23434727621 -0.000000167625 -1152.23434736158 -0.000000085374 -1152.23434756872 -0.000000207135 -1152.23434762054 -0.000000051819 -1152.23434762336 -0.000000002824 -1152.23434762353 -0.000000000171 -1152.23434762354 -0.000000000003 -1152.23434762357 -0.000000000030 -1152.23434762 10 1.147862059399e+03 -5.185504400103e+03 1.645655408975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739634. IVT= 134224 IEndB= 134224 NGot= 2818572288 MDV= 2639539995 LenX= 2639539995 LenY= 2639501918 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -88.118780 -18.804768 -18.800894 -14.213193 -14.032447 -14.026416 -14.025273 -10.006543 -10.005235 -9.991494 -9.982764 -9.973163 -9.970107 -9.958023 -9.945130 -9.941995 -9.911376 -7.719138 -5.742347 -5.736794 -5.729056 -1.110869 -0.955982 -0.931735 -0.906880 -0.839039 -0.790718 -0.770395 -0.746134 -0.703599 -0.677533 -0.657963 -0.611103 -0.592685 -0.572663 -0.568436 -0.501613 -0.489683 -0.483066 -0.472769 -0.472561 -0.463124 -0.438958 -0.430806 -0.415562 -0.404835 -0.391422 -0.390335 -0.384614 -0.376434 -0.366569 -0.355691 -0.330939 -0.301148 -0.293256 -0.287120 -0.272205 -0.269185 -0.267798 -0.257667 -0.238876 -0.232346 -0.226884 -0.210667 -0.142480 -0.090423 -0.088589 -0.084871 -0.062641 0.000796 0.014114 0.055167 0.059468 0.066176 0.085817 0.096690 0.104963 0.108794 0.112640 0.121294 0.127786 0.144067 0.150481 0.165373 0.172037 0.176228 0.178525 0.194106 0.206443 0.218555 0.230238 0.231905 0.241854 0.245490 0.251058 0.272166 0.273744 0.286788 0.297181 0.298994 0.309291 0.310561 0.314735 0.330670 0.334717 0.339038 0.344570 0.351585 0.358683 0.362992 0.370720 0.376317 0.383351 0.389325 0.397515 0.416543 0.420833 0.438633 0.445285 0.473514 0.483359 0.492163 0.514481 0.516603 0.523043 0.534786 0.547893 0.558610 0.565226 0.578888 0.596159 0.605297 0.607073 0.628159 0.644584 0.661947 0.678173 0.690747 0.704422 0.708295 0.715785 0.729057 0.753914 0.769857 0.793610 0.814015 0.830637 0.852615 0.864479 0.880671 0.903256 0.935376 0.945210 0.965500 0.974993 1.017083 1.021953 1.046001 1.065920 1.098228 1.133557 1.140675 1.168762 1.233498 1.240247 1.281757 1.346117 1.365752 1.396943 1.440379 1.474617 1.552120 1.736487 5.111568 5.147159 5.288152 7.495783 22.273928 22.355926 22.460415 22.488951 22.499525 22.548675 22.607345 22.624116 22.654757 22.688115 31.344916 31.492537 31.506922 31.509906 41.446878 41.548284 191.760786 121.095826 29.116656 29.116945 22.046634 22.045256 22.045504 22.045008 15.955497 15.955043 15.954037 15.956603 15.955553 15.955403 15.954455 15.954840 15.954048 15.955211 18.393697 17.453685 17.461968 17.473202 2.485380 2.807691 1.821632 1.843754 2.087401 1.901953 1.786853 1.726650 2.086538 1.555760 1.998515 1.682708 1.653334 1.842057 1.961829 1.907184 1.596059 1.623214 1.679364 1.670584 1.285593 2.298677 1.495151 1.145614 1.459449 1.244717 1.295172 1.391879 1.315702 1.509085 1.249411 1.873669 1.298670 1.474650 1.425437 1.384484 2.423709 2.126165 2.289968 2.305296 2.253153 1.819847 2.002005 2.408323 1.753697 1.669611 1.752560 1.885194 2.441294 2.565264 2.397290 2.029273 3.025043 1.078005 1.177657 1.629177 1.370775 1.390430 1.405215 1.376322 2.247082 1.071970 1.790272 1.155396 1.748160 1.946107 1.634967 1.480470 1.258626 1.434580 1.685849 1.334028 1.302838 1.509141 1.620171 1.611056 1.423266 1.816878 1.671973 2.114652 1.790581 1.537394 1.437279 1.870968 1.753522 1.691181 1.718544 1.929467 1.978031 2.701700 1.579546 2.338128 2.456650 2.478433 1.794901 1.950727 2.574720 2.270851 2.203202 2.429824 2.414376 2.647884 2.132639 2.681601 2.331671 2.399822 2.869710 3.105245 2.805915 2.259358 2.296764 2.288183 2.283519 2.268701 2.545542 2.053175 2.573771 2.289963 2.224968 2.259095 2.447870 2.367664 2.502737 2.515618 2.315615 2.783221 2.701184 2.771554 2.711830 3.022949 2.795676 2.820124 2.739724 2.628020 2.839421 3.011002 2.537853 2.753388 2.782573 2.685534 2.691579 3.048958 2.640450 2.770330 2.887945 3.219546 4.028478 4.024107 3.679937 3.990873 4.848654 5.368249 13.833199 13.875712 13.866454 29.808297 57.407107 57.408104 57.408167 57.402759 57.401954 57.399629 57.392477 57.396507 57.385069 57.385741 80.066900 80.071422 80.070479 80.068591 105.851738 105.838624 495.349792 1.147862059399D+03 PT4444.800S Fri Sep 1 09:54:46 2017 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 S O O N N N N C C C C C C C C C C H H H H H H H H 0.451409 -0.199373 -0.162016 0.046080 0.113970 0.075666 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74115 1.22717 0.98013 1.00478 1.11216 0.82973 1.78796 1.79673 1.80796 0.21204 0.21081 0.20896 0.57058 0.68116 0.82566 0.24730 0.50700 0.80995 1.13276 0.85883 0.99050 0.93405 0.86653 1.34061 1.07859 0.18522 0.44507 0.38149 1.13279 0.85879 0.99318 0.93929 1.19427 1.05011 1.03477 0.33546 0.28793 0.36151 1.15981 0.83022 0.89550 0.73762 0.95571 0.85460 1.10639 0.04990 0.14309 0.19335 1.15972 0.83032 0.88559 0.74676 1.16653 0.91307 0.85576 0.27583 -0.13451 0.24981 1.15982 0.83024 0.89773 0.73400 0.94239 0.91088 1.05835 0.00538 0.24031 0.10585 1.15964 0.83048 0.89156 0.65415 0.95496 0.98607 0.97400 0.06994 0.16386 0.29554 1.17433 0.81398 0.76260 0.36735 0.89698 0.82407 0.86650 -0.25850 -0.05823 0.18386 1.17442 0.81397 0.74662 0.68848 0.89549 0.86861 0.78690 0.12420 0.09778 0.22847 1.17451 0.81404 0.77904 0.34162 0.83119 0.76745 0.92684 0.01653 0.11409 0.00424 1.17443 0.81406 0.76453 0.52307 0.97052 0.89875 0.73285 0.15893 0.01332 0.18605 1.17443 0.81402 0.76137 0.63109 0.85312 0.80055 0.86905 0.13797 0.19531 0.28157 1.17437 0.81412 0.75700 0.49602 0.90422 0.81710 0.90335 0.20928 0.21528 -0.03550 1.17438 0.81416 0.75582 0.51757 0.91569 0.92318 0.78289 -0.02817 0.07572 0.23326 1.17418 0.81431 0.72548 0.72246 0.93583 0.91598 0.88995 0.22024 0.19229 0.17841 1.17446 0.81415 0.77481 0.50261 0.92251 0.90728 0.74330 0.15094 0.15149 0.20133 1.17447 0.81412 0.77712 0.47091 0.83968 0.77246 0.95738 0.11138 0.17415 0.17659 0.50450 0.19858 0.51094 0.24838 0.51121 0.24357 0.50570 0.23049 0.50515 0.25929 0.50530 0.25883 0.51480 0.23291 0.51456 0.23018 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 S O O N N N N C C C C C C C C C C H H H H H H H H 0.438799 -0.213647 -0.188115 0.073820 0.051114 0.115048 0.019792 0.427058 -0.424935 0.230460 -0.236494 -0.518490 -0.255233 -0.164502 -0.769129 -0.342873 -0.268275 0.296923 0.240682 0.245222 0.263805 0.235558 0.235872 0.252286 0.255254 0.00000 1.70784240e+00 2.62935008e+00 3.81605876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3409 6.6831 0.9699 8.0280 -89.3449 -106.3109 -104.5063 -9.7386 -6.6483 -0.2646 10.7092 -6.2569 -4.4523 -9.7386 -6.6483 -0.2646 165.6441 73.9409 63.3004 27.2641 96.3129 29.0967 22.3650 17.0161 32.0340 -5.2510 -4522.0115 -1187.8297 -674.3656 -441.1393 166.3868 -384.8601 -30.5890 259.5136 -52.0144 -1019.4192 -816.8119 -312.0551 -33.5942 32.7369 -72.8637 0 -1152.2343476 3.448E-9 2.919E-6 7.962009,-4.6518402,-3.3101689,-7.2404037,-4.9428339,-0.1966868 C01 [X(C10H8N4O2S1)] 1.7078424 2.6293501 0.3816059 @ 0.000006649 0.000004220 0.000002553 0.000001357 0.000001048 -0.000001608 -0.000001827 0.000003988 -0.000001506 0.000004178 -0.000000206 0.000002147 -0.000002204 -0.000000716 -0.000001587 0.000002772 -0.000002253 0.000005414 -0.000000134 -0.000002432 -0.000006846 -0.000003018 0.000003666 -0.000000040 0.000001759 0.000001209 -0.000001574 -0.000004192 -0.000003576 -0.000000889 0.000001694 -0.000002418 -0.000002039 -0.000006874 -0.000002302 -0.000009611 -0.000000487 0.000002019 0.000004913 -0.000000606 0.000000368 -0.000000010 -0.000002566 0.000006939 0.000003839 -0.000000532 -0.000001306 0.000002559 -0.000000568 -0.000004753 -0.000000986 -0.000000808 0.000001345 -0.000001052 -0.000000570 0.000000050 0.000001060 0.000000216 0.000000094 -0.000000262 0.000001337 0.000002267 0.000001950 0.000004482 -0.000001511 0.000003362 0.000001217 -0.000002988 -0.000000920 0.000000197 -0.000000520 0.000000245 -0.000001472 -0.000002230 0.000000888 240.19759999999985 AuxInfo=1/0/N:15,14,11,13,16,17,10,8,9,12,5,6,4,7,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:25SO1O1N2N2N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;s7;s1s5s8;s4;s8;s1s4s6;s10;s11;s10;s5s14;s6s13;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000153568 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H8N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:15,14,11,13,16,17,10,8,9,12,5,6,4,7,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:25SO1O1N2N2N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;s7;s1s5s8;s4;s8;s1s4s6;s10;s11;s10;s5s14;s6s13;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18283.inp" -scrdir="/scratch/" chk=000153568-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153568 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000086 0.000033 0.094555 0.034112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.128959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.7525906607 194 452 194 64 64 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 0 240.19759999999985 AuxInfo=1/0/N:15,14,11,13,16,17,10,8,9,12,5,6,4,7,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:25SO1O1N2N2N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;s7;s1s5s8;s4;s8;s1s4s6;s10;s11;s10;s5s14;s6s13;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516325 0.000000 2.693173 2.286406 0.000000 2.751507 6.901165 5.302735 0.000000 2.724439 4.800915 4.199273 3.276313 0.000000 2.752598 6.836646 5.280606 2.434718 3.222154 0.000000 3.223022 1.293616 1.297054 5.648731 3.780858 5.597715 0.000000 2.862304 2.377122 2.365115 4.854564 2.423809 4.792624 1.468289 0.000000 1.820419 3.693973 2.835471 3.492626 1.365485 3.443475 2.541449 1.430204 0.000000 4.034987 8.195283 6.647019 1.373902 4.137874 2.810851 6.951035 6.049154 4.652669 0.000000 4.165636 2.747184 3.632060 5.777563 2.821828 5.700228 2.466597 1.414795 2.462073 6.838874 0.000000 1.872318 6.192381 4.553210 1.355744 2.723272 1.355752 4.915371 4.153427 2.753574 2.325366 5.168814 0.000000 4.568220 8.773548 7.247783 2.420771 4.499348 2.434258 7.526418 6.565370 5.139139 1.421148 7.300507 2.696698 0.000000 4.629075 4.151283 4.793877 5.627985 2.441833 5.546596 3.756515 2.430364 2.810012 6.471792 1.404243 5.133709 6.833852 0.000000 5.205723 9.159292 7.666638 2.465441 5.203054 4.319148 7.956730 7.067628 5.751419 1.509303 7.779059 3.700044 2.569901 7.354812 0.000000 4.001809 4.961607 4.968242 4.471540 1.355276 4.400795 4.222436 2.754332 2.351121 5.172590 2.416489 4.041554 5.468677 1.417426 6.089700 0.000000 4.018701 8.129802 6.617178 2.771372 4.077364 1.369675 6.897341 5.985866 4.599626 2.426933 6.760861 2.299145 1.409665 6.387986 3.836192 5.096468 0.000000 5.020456 2.363448 3.923581 6.801522 3.914354 6.721102 2.634096 2.158516 3.441721 7.900603 1.093340 6.187236 8.384536 2.196685 8.812203 3.432388 7.819712 0.000000 5.662128 9.836701 8.341013 3.415197 5.436909 3.421323 8.599398 7.596406 6.178290 2.194894 8.256768 3.790618 1.093969 7.683671 2.816023 6.285332 2.184267 9.347556 0.000000 5.720163 4.821760 5.770826 6.576481 3.420427 6.489977 4.647607 3.434039 3.902153 7.322538 2.183529 6.141392 7.641071 1.092957 8.127961 2.187843 7.232861 2.564857 8.416587 0.000000 5.056783 8.762750 7.299625 2.520805 5.201980 4.776274 7.602454 6.808085 5.598141 2.146826 7.541294 3.873447 3.461840 7.228318 1.100268 6.084378 4.572750 8.518794 3.869932 8.015830 0.000000 5.899382 9.626894 8.326994 3.199915 5.392685 4.844942 8.469682 7.442170 6.157391 2.166927 7.975413 4.348120 2.900498 7.368652 1.105822 6.071541 4.217701 9.015266 2.889164 8.024757 1.793934 0.000000 5.894058 10.031851 8.395089 3.211132 6.179573 4.836953 8.801411 7.993853 6.653090 2.168404 8.782674 4.357717 2.889292 8.402315 1.105608 7.125214 4.202163 9.816126 2.871390 9.196755 1.795216 1.780207 0.000000 4.800196 6.040781 6.030698 4.727162 2.079434 4.661171 5.317427 3.849160 3.316694 5.151522 3.421661 4.448216 5.321872 2.191939 5.967496 1.095702 5.076325 4.364567 5.989211 2.538452 6.081684 5.760357 7.005375 0.000000 4.847716 8.777773 7.328949 3.865724 4.799192 2.095460 7.583523 6.674104 5.354020 3.437755 7.379800 3.281780 2.193011 6.957696 4.753545 5.694596 1.095156 8.416128 2.548206 7.739819 5.576717 5.031552 5.007154 5.595042 0.000000 C10H8N4O2S 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 0 240.19759999999985 AuxInfo=1/0/N:15,14,11,13,16,17,10,8,9,12,5,6,4,7,2,3,1/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,15.1,16.1/rA:25SO1O1N2N2N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;;s2s3;s7;s1s5s8;s4;s8;s1s4s6;s10;s11;s10;s5s14;s6s13;s11;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8738379 0.2477794 0.2207710 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= 7503 NPrTT= 38606 LenC2= 6601 LenP2D= 21516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.59D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1151.85780667088 -1151.69310815147 0.164698519410 -1152.04068408841 -0.347575936944 -1151.06779278434 0.972891304074 -1152.12506000814 -1.057267223799 -1152.22407883197 -0.099018823834 -1152.23295206624 -0.008873234269 -1152.23413909208 -0.001187025841 -1152.23434530024 -0.000206208161 -1152.23436385990 -0.000018559654 -1152.23436859093 -0.000004731034 -1152.23436686303 0.000001727904 -1152.23436883006 -0.000001967031 -1152.23436881525 0.000000014808 -1152.23436918885 -0.000000373605 -1152.23436920156 -0.000000012709 -1152.23436920197 -0.000000000411 -1152.23436920200 -0.000000000030 -1152.23436920202 -0.000000000017 -1152.23436920 19 1.147861949864e+03 -5.185504034944e+03 1.645655125218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613075. 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= 18915 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= 1.07D-14 1.28D-09 XBig12= 8.24D+02 1.49D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 8.03D+02 8.80D+00. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 2.42D+00 1.53D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 2.72D-03 6.29D-03. 69 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 1.15D-06 9.27D-05. 19 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 1.13D-10 1.32D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 2.48D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.304 -3.165 154.283 5.334 -1.582 104.979 519.415 3.450 362.654 20.749 -5.764 204.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248S Fri Sep 1 10:00:17 2017 -88.11880 -18.80478 -18.80090 -14.21320 -14.03246 -14.02641 -14.02527 -10.00655 -10.00523 -9.99150 -9.98275 -9.97317 -9.97010 -9.95803 -9.94513 -9.94198 -9.91138 -7.71915 -5.74236 -5.73681 -5.72907 -1.11087 -0.95599 -0.93173 -0.90689 -0.83903 -0.79072 -0.77040 -0.74613 -0.70360 -0.67753 -0.65797 -0.61110 -0.59268 -0.57267 -0.56844 -0.50162 -0.48968 -0.48307 -0.47277 -0.47257 -0.46312 -0.43896 -0.43081 -0.41556 -0.40483 -0.39143 -0.39034 -0.38461 -0.37643 -0.36657 -0.35569 -0.33094 -0.30115 -0.29325 -0.28712 -0.27220 -0.26919 -0.26780 -0.25767 -0.23888 -0.23236 -0.22689 -0.21067 -0.14248 -0.09042 -0.08858 -0.08488 -0.06264 0.00079 0.01410 0.05517 0.05946 0.06617 0.08582 0.09670 0.10496 0.10879 0.11264 0.12128 0.12779 0.14406 0.15049 0.16539 0.17206 0.17623 0.17852 0.19415 0.20644 0.21855 0.23025 0.23192 0.24181 0.24547 0.25107 0.27219 0.27377 0.28682 0.29723 0.29900 0.30929 0.31056 0.31474 0.33065 0.33469 0.33905 0.34451 0.35162 0.35867 0.36298 0.37070 0.37630 0.38337 0.38934 0.39753 0.41657 0.42085 0.43863 0.44527 0.47353 0.48335 0.49218 0.51450 0.51658 0.52305 0.53475 0.54788 0.55863 0.56522 0.57889 0.59618 0.60527 0.60708 0.62815 0.64458 0.66194 0.67817 0.69075 0.70442 0.70828 0.71578 0.72904 0.75391 0.76986 0.79362 0.81402 0.83064 0.85258 0.86445 0.88066 0.90329 0.93537 0.94521 0.96549 0.97499 1.01708 1.02197 1.04601 1.06592 1.09824 1.13356 1.14068 1.16876 1.23353 1.24025 1.28176 1.34611 1.36577 1.39695 1.44040 1.47460 1.55215 1.73651 5.11152 5.14715 5.28818 7.49578 22.27392 22.35594 22.46041 22.48896 22.49953 22.54867 22.60734 22.62411 22.65477 22.68811 31.34491 31.49254 31.50691 31.50991 41.44687 41.54828 191.76077 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 S O O N N N N C C C C C C C C C C H H H H H H H H 0.438785 -0.213640 -0.188071 0.073683 0.051147 0.114953 0.019764 0.427039 -0.424850 0.230613 -0.236566 -0.518337 -0.255337 -0.164524 -0.769091 -0.342970 -0.268209 0.296954 0.240687 0.245240 0.263787 0.235539 0.235864 0.252294 0.255248 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 S O O N N N N C C C C C C C C C C 0.438785 -0.213640 -0.188071 0.073683 0.051147 0.114953 0.019764 0.427039 -0.424850 0.230613 0.060388 -0.518337 -0.014650 0.080716 -0.033902 -0.090676 -0.012961 0.00000 -2.07224394e+00 2.38348303e+00 1.36065269e-02 2.50303885e+02 -3.16514850e+00 1.54283036e+02 5.33428687e+00 -1.58249840e+00 1.04979435e+02 -56.6082 -7.5123 -0.0013 0.0014 0.0016 2.5407 6.7556 11.9531 36.3138 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 -56.5733 11.7687 36.3084 52.7046 89.4425 114.0526 156.9148 175.7945 199.3896 210.4358 247.0851 290.1920 352.3496 389.4647 417.3631 418.9772 435.3127 465.3626 488.5485 523.7191 529.4188 589.0394 631.2036 674.5986 689.9920 702.1494 741.6578 785.9138 799.1839 816.9105 852.2470 853.5400 932.5229 955.4370 981.9003 985.2892 993.5678 1016.6568 1046.2546 1049.4499 1077.3652 1107.7623 1141.5830 1175.3944 1203.6039 1221.5589 1241.0924 1266.3624 1306.7184 1329.0513 1352.0082 1390.2434 1393.7839 1399.5040 1415.2231 1451.3091 1466.9474 1511.3055 1537.7802 1547.0157 1570.1176 2989.2928 3068.5229 3124.7310 3141.0793 3142.7126 3169.0706 3170.6970 3188.6075 1.0176 6.1185 6.2845 5.8718 11.7347 5.3509 11.3214 5.2505 4.9393 5.7561 5.4474 8.5698 11.5920 3.6542 10.9338 4.9335 4.9711 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