Gaussian 09 GINC-KIMIK2125 CBGUSER 000005336 EM64L-G09RevD.01 14-Apr-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 238.20159999999987 0 1 AuxInfo=1/0/N:15,16,14,12,13,8,9,17,11,7,10,6,5,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5;s6;s8s11;s9s11;s10;s14;s15;s5s16;s4;s8;s9;s12;s13;s14;s15;s6;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3876.inp" -scrdir="/scratch/" chk=000005336.chk nprocshared=8 mem=31GB #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 000005336 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 2 3 4 7 10 18 10 17 11 25 26 8 9 12 19 13 20 14 12 13 21 22 15 23 16 24 17 27 28 1.4582 1.4578 1.7229 1.746 1.4382 1.0288 1.3474 1.3519 1.4105 1.0113 1.0113 1.3949 1.3949 1.3948 1.0862 1.3948 1.0862 1.3807 1.3947 1.395 1.087 1.0871 1.3904 1.0844 1.3905 1.086 1.3856 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 10 10 11 11 25 1 1 8 7 7 12 7 7 13 4 4 5 6 6 12 8 8 11 9 9 11 10 10 15 14 14 16 15 15 17 5 5 16 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 7 4 7 7 10 18 18 17 25 26 26 8 9 9 12 19 19 13 20 20 5 14 14 12 13 13 11 21 21 11 22 22 15 23 23 16 24 24 17 27 27 16 28 28 118.8012 108.0812 107.7372 109.5493 108.6713 102.8149 118.0683 115.0017 114.0975 115.9748 120.0334 120.0372 119.9287 119.9927 120.0066 120.0007 120.0004 121.2825 118.7153 119.9888 121.3065 118.7047 115.711 119.4889 124.8001 120.0187 119.9854 119.9959 120.0053 119.3098 120.6848 120.0088 119.3006 120.6905 117.5336 122.0063 120.46 119.742 120.1296 120.1283 117.9037 121.0086 121.0877 124.0457 115.1678 120.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 7 7 2 2 3 3 4 4 1 1 18 18 17 17 10 10 25 25 26 26 1 1 9 9 1 1 8 8 7 7 19 19 7 7 20 20 4 4 5 5 6 6 13 13 6 6 12 12 10 10 23 23 14 14 24 24 15 15 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 17 17 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 10 18 10 18 10 18 8 9 8 9 8 9 5 14 5 14 4 14 16 28 12 13 12 13 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 15 23 15 23 8 21 8 21 9 22 9 22 16 24 16 24 17 27 17 27 5 28 5 28 165.8034 26.4074 -63.373 157.231 52.0419 -87.3541 -24.0209 155.984 -153.9622 26.0427 89.9916 -90.0035 67.4993 -112.5112 -152.7529 27.2366 -179.9884 0.0227 -0.0208 179.936 -0.1722 179.8804 -179.8777 0.1749 -179.9895 -0.4727 0.0056 179.5224 179.9895 0.0186 -0.0056 -179.9765 -0.0029 179.8986 -179.532 0.3695 0.0028 -179.9713 179.9745 0.0003 -179.9982 0.1265 -0.0097 -179.885 -179.9472 0.1527 0.0002 -179.8999 179.9472 -0.0789 -0.0002 179.9737 -0.0063 -179.9334 179.871 -0.0561 0.0078 -179.9558 179.9349 -0.0287 0.0063 -179.9482 179.9699 0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7551 LenP2D= 24840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.01041 0.01062 0.01514 0.01554 0.01556 0.01871 0.01985 0.02122 0.02154 0.02156 0.02158 0.02159 0.02163 0.02199 0.02215 0.02225 0.02248 0.02266 0.02285 0.02325 0.02435 0.03326 0.09420 0.10981 0.11826 0.13284 0.14178 0.15767 0.15985 0.15998 0.15998 0.16000 0.16000 0.16000 0.16006 0.16034 0.16121 0.17768 0.20543 0.21864 0.22012 0.22415 0.22887 0.23912 0.24218 0.24725 0.25002 0.25424 0.28039 0.30805 0.35154 0.35163 0.35234 0.35305 0.35401 0.35439 0.35519 0.35620 0.42016 0.42341 0.42502 0.43803 0.43990 0.45058 0.45304 0.45755 0.45760 0.46343 0.46506 0.47114 0.47302 0.48398 0.49062 0.53929 0.54795 0.59705 0.90867 RFO step: Lambda=-4.05739252D-07. 1 2 3 0.00220968 0.00000169 0.00000000 0.00000720 0.00000714 0.00000714 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.08196 3.06287 3.55109 3.51094 2.64213 1.94411 2.58564 2.57456 2.62594 1.91993 1.91996 2.65804 2.65665 2.65517 2.06839 2.65356 2.06598 2.69833 2.70032 2.70184 2.07109 2.07110 2.65801 2.06911 2.67785 2.06979 2.66750 2.06622 2.07145 2.10843 1.72854 1.89277 1.94069 1.92490 1.84424 2.13900 1.87653 2.08933 2.05589 2.11094 2.11018 2.06202 2.05053 2.08154 2.15014 2.06468 2.09716 2.12112 2.06264 2.09395 2.12647 2.04094 2.10141 2.13981 2.10165 2.10088 2.08065 2.10278 2.08888 2.09152 2.10547 2.08835 2.08936 2.06520 2.10522 2.11276 2.08771 2.09082 2.10456 2.05782 2.12194 2.10338 2.15959 2.01604 2.10755 -2.88006 -0.35115 -0.64329 1.88563 1.44534 -2.30893 -0.21477 2.88090 -2.55939 0.53628 1.62479 -1.56272 -0.53263 2.65634 -2.99087 0.19810 -3.08861 0.00448 0.01632 -3.12609 0.00060 -3.13702 3.13257 -0.00505 3.09572 -0.02335 0.00200 -3.11707 -3.09195 0.06653 0.00095 -3.12374 -0.00104 -3.13745 3.11770 -0.01871 -0.00487 3.14062 3.11950 -0.01820 3.06814 -0.07016 -0.02331 3.12158 -3.14041 -0.00401 -0.00275 3.13365 -3.13973 -0.00204 0.00579 -3.13970 0.02172 -3.13469 -3.12319 0.00359 -0.00283 3.12786 -3.12948 0.00120 -0.01720 3.12525 3.13518 -0.00555 0.00016 -0.00026 -0.00011 0.00009 -0.00010 -0.00001 0.00003 -0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00000 -0.00004 0.00000 -0.00005 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00005 -0.00002 -0.00006 -0.00010 0.00014 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00006 -0.00008 0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00015 -0.00040 -0.00096 -0.00006 -0.00010 0.00000 0.00006 0.00001 -0.00017 0.00002 0.00002 0.00010 0.00008 -0.00011 0.00004 -0.00009 0.00005 0.00009 0.00012 0.00012 0.00004 0.00002 -0.00003 0.00004 0.00004 0.00000 0.00002 0.00002 0.00001 0.00036 -0.00023 -0.00004 -0.00044 -0.00027 0.00070 -0.00001 -0.00029 0.00056 0.00000 0.00009 0.00007 -0.00016 0.00017 -0.00001 -0.00016 0.00008 -0.00021 0.00013 0.00011 -0.00022 0.00011 -0.00008 0.00013 -0.00005 0.00004 0.00008 -0.00012 0.00007 0.00003 -0.00009 0.00002 0.00005 -0.00007 0.00006 -0.00015 0.00009 -0.00004 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00003 -0.00071 0.00010 -0.00065 0.00016 -0.00079 0.00002 0.00011 0.00014 -0.00011 -0.00008 0.00015 0.00017 0.00032 0.00047 -0.00029 -0.00014 0.00001 -0.00014 0.00001 0.00009 0.00003 0.00005 0.00004 0.00005 -0.00011 0.00010 -0.00014 0.00006 0.00009 -0.00005 0.00013 -0.00001 0.00006 0.00004 -0.00015 -0.00017 -0.00004 -0.00002 0.00010 0.00012 0.00004 -0.00013 0.00020 0.00003 0.00004 0.00006 0.00002 0.00004 -0.00005 -0.00007 -0.00003 -0.00005 -0.00012 -0.00009 0.00005 0.00008 0.00000 0.00019 -0.00003 0.00016 0.00006 -0.00003 -0.00013 -0.00022 0.00022 -0.00011 0.00057 0.00021 -0.00011 -0.00001 0.00003 -0.00007 -0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00005 -0.00001 -0.00004 -0.00004 -0.00016 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00007 -0.00003 0.00000 -0.00003 -0.00001 0.00036 -0.00004 -0.00011 -0.00021 -0.00030 0.00036 -0.00008 -0.00036 -0.00052 -0.00011 0.00006 0.00008 -0.00014 0.00005 -0.00020 0.00017 -0.00008 -0.00004 0.00012 -0.00014 -0.00005 0.00018 -0.00003 -0.00010 0.00012 -0.00005 -0.00001 0.00006 -0.00003 0.00015 -0.00011 0.00001 0.00008 -0.00009 -0.00005 -0.00006 0.00011 0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00007 0.00004 0.00009 -0.00013 0.00141 -0.00026 0.00170 0.00003 0.00144 -0.00023 0.00109 0.00145 0.00095 0.00131 0.00115 0.00151 -0.00199 -0.00192 -0.00021 -0.00014 0.00001 -0.00006 -0.00008 0.00009 0.00002 0.00004 -0.00006 -0.00004 0.00005 -0.00016 -0.00031 -0.00052 -0.00007 -0.00001 0.00030 0.00037 0.00015 0.00011 0.00036 0.00032 -0.00013 -0.00003 -0.00020 -0.00010 -0.00005 0.00021 0.00002 0.00029 0.00003 0.00007 0.00001 0.00005 -0.00004 -0.00014 -0.00002 -0.00012 0.00015 -0.00003 -0.00011 -0.00029 -0.00028 -0.00030 -0.00010 -0.00011 0.00025 0.00008 0.00027 0.00009 0.00008 -0.00051 -0.00039 0.00016 -0.00021 -0.00001 0.00009 -0.00007 -0.00018 0.00002 0.00003 0.00003 0.00009 -0.00016 0.00003 -0.00013 0.00002 -0.00007 0.00012 0.00009 0.00002 0.00001 -0.00005 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00072 -0.00027 -0.00015 -0.00065 -0.00058 0.00106 -0.00005 -0.00060 0.00008 -0.00011 0.00015 0.00016 -0.00031 0.00022 -0.00022 0.00001 0.00000 -0.00025 0.00025 -0.00002 -0.00027 0.00029 -0.00011 0.00003 0.00007 -0.00001 0.00007 -0.00006 0.00003 0.00017 -0.00021 0.00004 0.00013 -0.00017 0.00001 -0.00022 0.00021 -0.00003 0.00002 0.00001 0.00002 0.00007 -0.00009 0.00005 0.00004 -0.00010 0.00070 -0.00017 0.00106 0.00019 0.00065 -0.00021 0.00120 0.00159 0.00084 0.00122 0.00130 0.00168 -0.00168 -0.00146 -0.00049 -0.00027 0.00002 -0.00021 -0.00007 0.00018 0.00005 0.00009 -0.00002 0.00002 -0.00006 -0.00007 -0.00045 -0.00046 0.00002 -0.00005 0.00044 0.00036 0.00021 0.00015 0.00021 0.00015 -0.00017 -0.00005 -0.00010 0.00002 -0.00002 0.00008 0.00022 0.00032 0.00007 0.00013 0.00003 0.00009 -0.00009 -0.00021 -0.00005 -0.00017 0.00003 -0.00012 -0.00006 -0.00021 -0.00028 -0.00010 -0.00013 0.00004 0.00031 0.00004 0.00013 -0.00013 3.08204 3.06236 3.55070 3.51110 2.64192 1.94410 2.58573 2.57450 2.62576 1.91996 1.91999 2.65807 2.65674 2.65501 2.06842 2.65343 2.06600 2.69826 2.70043 2.70193 2.07111 2.07111 2.65796 2.06912 2.67782 2.06977 2.66752 2.06621 2.07145 2.10915 1.72827 1.89262 1.94004 1.92432 1.84530 2.13895 1.87593 2.08941 2.05579 2.11109 2.11034 2.06172 2.05075 2.08132 2.15015 2.06468 2.09692 2.12137 2.06261 2.09368 2.12676 2.04083 2.10144 2.13988 2.10164 2.10095 2.08059 2.10281 2.08905 2.09131 2.10551 2.08848 2.08919 2.06521 2.10501 2.11296 2.08768 2.09084 2.10457 2.05783 2.12201 2.10329 2.15965 2.01609 2.10745 -2.87937 -0.35132 -0.64223 1.88582 1.44600 -2.30914 -0.21357 2.88249 -2.55855 0.53750 1.62609 -1.56104 -0.53431 2.65488 -2.99136 0.19783 -3.08858 0.00427 0.01625 -3.12591 0.00065 -3.13693 3.13254 -0.00503 3.09566 -0.02341 0.00155 -3.11753 -3.09193 0.06648 0.00139 -3.12338 -0.00083 -3.13730 3.11791 -0.01856 -0.00504 3.14057 3.11940 -0.01818 3.06812 -0.07008 -0.02309 3.12189 -3.14034 -0.00388 -0.00272 3.13375 -3.13982 -0.00225 0.00574 -3.13987 0.02175 -3.13481 -3.12325 0.00337 -0.00311 3.12775 -3.12961 0.00125 -0.01689 3.12530 3.13531 -0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000040 0.006255 0.002209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.541219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 2 3 4 7 10 18 10 17 11 25 26 8 9 12 19 13 20 14 12 13 21 22 15 23 16 24 17 27 28 1.6309 1.6208 1.8792 1.8579 1.3982 1.0288 1.3683 1.3624 1.3896 1.016 1.016 1.4066 1.4058 1.4051 1.0945 1.4042 1.0933 1.4279 1.4289 1.4298 1.096 1.096 1.4066 1.0949 1.4171 1.0953 1.4116 1.0934 1.0962 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 10 10 11 11 25 1 1 8 7 7 12 7 7 13 4 4 5 6 6 12 8 8 11 9 9 11 10 10 15 14 14 16 15 15 17 5 5 16 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 7 4 7 7 10 18 18 17 25 26 26 8 9 9 12 19 19 13 20 20 5 14 14 12 13 13 11 21 21 11 22 22 15 23 23 16 24 24 17 27 27 16 28 28 120.804 99.0378 108.4479 111.1932 110.2886 105.6672 122.5558 107.5173 119.71 117.7941 120.948 120.9045 118.1453 117.4868 119.2633 123.194 118.2974 120.1586 121.531 118.1803 119.9746 121.8377 116.9371 120.402 122.6021 120.4155 120.3716 119.2125 120.4804 119.6837 119.8352 120.6345 119.6537 119.7114 118.3274 120.6204 121.052 119.617 119.7949 120.5825 117.9043 121.5782 120.5146 123.7357 115.5107 120.7536 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 2 2 3 3 7 7 2 2 3 3 4 4 1 1 18 18 17 17 10 10 25 25 26 26 1 1 9 9 1 1 8 8 7 7 19 19 7 7 20 20 4 4 5 5 6 6 13 13 6 6 12 12 10 10 23 23 14 14 24 24 15 15 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 17 17 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 10 18 10 18 10 18 8 9 8 9 8 9 5 14 5 14 4 14 16 28 12 13 12 13 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 15 23 15 23 8 21 8 21 9 22 9 22 16 24 16 24 17 27 17 27 5 28 5 -165.0154 -20.1194 -36.8577 108.0384 82.8121 -132.2918 -12.3056 165.0633 -146.6424 30.7265 93.0937 -89.5374 -30.5174 152.1971 -171.3644 11.3501 -176.9642 0.2566 0.935 -179.1118 0.0344 -179.7379 179.483 -0.2892 177.3717 -1.3378 0.1146 -178.5948 -177.1559 3.8121 0.0547 -178.9772 -0.0598 -179.7628 178.631 -1.0719 -0.2788 179.9443 178.7342 -1.0428 175.7914 -4.0197 -1.3358 178.8531 -179.9323 -0.2298 -0.1574 179.5451 -179.8934 -0.1166 0.3316 -179.8916 1.2444 -179.6047 -178.9453 0.2055 -0.162 179.2131 -179.306 0.069 -0.9854 179.0638 179.6326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20159999999987 AuxInfo=1/0/N:15,16,14,12,13,8,9,17,11,7,10,6,5,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5;s6;s8s11;s9s11;s10;s14;s15;s5s16;s4;s8;s9;s12;s13;s14;s15;s6;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458164 0.000000 1.457794 2.509904 0.000000 1.722948 2.579588 2.602813 0.000000 3.225001 4.552339 3.084402 2.359060 0.000000 5.946234 6.539498 6.560007 6.547729 6.906675 0.000000 1.746030 2.593481 2.608354 2.711397 3.744146 4.200205 0.000000 2.725699 2.943012 3.851428 3.502121 4.910159 3.705212 1.394915 0.000000 2.725906 3.846141 2.973007 3.502435 3.625664 3.705219 1.394938 2.416093 0.000000 2.714524 3.882977 3.205038 1.438158 1.347411 6.325209 3.101300 4.012034 3.356151 0.000000 4.535780 5.169929 5.189819 5.196855 5.696869 1.410455 2.789750 2.415840 2.416166 5.085785 0.000000 4.023882 4.320017 4.989825 4.700254 5.772915 2.429535 2.416009 1.394845 2.789831 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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2.358018 0.000000 6.042911 6.714709 6.769273 6.841906 6.614023 0.000000 1.857910 2.833612 2.857823 2.978036 3.488410 4.186261 0.000000 2.800460 3.052537 4.056660 3.763247 4.677452 3.728176 1.406574 0.000000 2.825201 4.115239 3.203757 3.749702 3.303417 3.728873 1.405840 2.473866 0.000000 2.883354 3.998629 3.342863 1.398155 1.368263 7.262376 3.725403 4.718892 4.033781 0.000000 4.653491 5.375557 5.426000 5.507173 5.420436 1.389588 2.796674 2.460266 2.462117 5.996342 0.000000 4.111766 4.442030 5.201495 4.985958 5.515980 2.446094 2.413788 1.405057 2.842951 5.767709 1.428946 0.000000 4.126737 5.225422 4.567367 4.975440 4.415496 2.446258 2.410952 2.839687 1.404203 5.224095 1.429751 2.465823 0.000000 4.157591 5.022271 4.536699 2.452418 2.452831 8.542359 5.117698 6.010975 5.437405 1.427895 7.318261 7.055860 6.576319 0.000000 5.284490 6.325895 5.425123 3.717707 2.833969 9.141944 6.057327 7.041498 6.095181 2.433788 8.008014 7.953763 7.133354 1.406561 0.000000 5.429717 6.733983 5.361968 4.181101 2.446379 8.618606 5.908151 7.013491 5.619152 2.784662 7.571613 7.768056 6.542048 2.440597 1.417056 0.000000 4.476668 5.942682 4.356915 3.599987 1.362401 7.372859 4.729599 5.914404 4.283266 2.338107 6.313457 6.607462 5.204328 2.772904 2.423398 1.411581 0.000000 2.398624 2.562668 3.444357 1.028779 3.291150 7.594545 3.709922 4.265959 4.660614 2.106890 6.261829 5.559148 5.866160 2.660364 4.053788 4.793954 4.435473 0.000000 2.900317 2.550018 4.330404 3.773293 5.190520 4.628235 2.173342 1.094546 3.455070 4.947324 3.462133 2.186489 3.933657 6.125640 7.294412 7.468636 6.493032 4.012089 0.000000 2.939687 4.458213 2.818280 3.728181 2.742535 4.629816 2.169656 3.452731 1.093270 3.706923 3.464372 3.935638 2.187848 5.069508 5.571223 4.954942 3.569377 4.701384 4.338657 0.000000 4.967993 5.014676 6.152516 5.777293 6.503506 2.689133 3.410999 2.168066 3.938916 6.646512 2.191193 1.095976 3.460262 7.871025 8.815049 8.706226 7.600486 6.229401 2.520336 5.031594 0.000000 4.991557 6.211553 5.187508 5.761077 4.788361 2.686914 3.408405 3.935659 2.166979 5.795150 2.190581 3.459308 1.095980 7.096319 7.467061 6.685721 5.328747 6.709589 5.029610 2.523332 4.367286 0.000000 4.484827 5.008590 5.010523 2.707056 3.435399 9.176315 5.622315 6.360674 6.159217 2.197819 7.928293 7.487788 7.318555 1.094924 2.183131 3.441793 3.867291 2.480522 6.288120 5.898199 8.212067 7.936232 0.000000 6.259994 7.181269 6.403158 4.614607 3.929242 10.163474 7.103456 8.036078 7.183043 3.432321 9.048352 8.958468 8.205618 2.170044 1.095286 2.187929 3.426436 4.782098 8.224223 6.665761 9.782140 8.530644 2.515617 0.000000 6.619793 7.089266 7.478532 7.403709 7.401254 1.015984 4.789382 4.056784 4.557674 7.933292 2.101248 2.660099 3.372463 9.184722 9.850969 9.414474 8.212241 8.071587 4.790535 5.524871 2.469351 3.700417 9.741408 10.849066 0.000000 6.625345 7.456114 7.178317 7.398638 6.859760 1.016001 4.787411 4.555696 4.055250 7.662742 2.100824 3.371840 2.659036 8.930213 9.397259 8.731911 7.465555 8.223653 5.522569 4.790593 3.702523 2.465591 9.650632 10.420616 1.743077 0.000000 6.471728 7.811984 6.299620 5.273203 3.423769 9.296758 6.865330 7.983060 6.439362 3.877327 8.337033 8.651622 7.257810 3.442179 2.196882 1.093397 2.180697 5.879730 8.491859 5.716954 9.596285 7.265093 4.363725 2.546910 10.119789 9.314247 0.000000 4.998698 6.563159 4.710571 4.441357 2.084246 7.128355 4.970639 6.190350 4.219222 3.309335 6.186235 6.709697 4.957154 3.868319 3.429194 2.185538 1.096164 5.353576 6.910486 3.398555 7.736567 4.860344 4.962205 4.353108 8.032876 7.076860 2.527287 0.000000 0.6741788 0.2644717 0.2157714 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7325 LenP2D= 23633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1136.70349839537 -1136.59087765465 0.112620740718 -1137.04794940467 -0.457071750019 -1137.14936454121 -0.101415136539 -1137.25038912772 -0.101024586505 -1137.26414903197 -0.013759904254 -1137.26668477338 -0.002535741411 -1137.26713035320 -0.000445579820 -1137.26716662114 -0.000036267939 -1137.26716857474 -0.000001953602 -1137.26705746113 0.000111113611 -1137.26705819022 -0.000000729086 -1137.26705789592 0.000000294297 -1137.26705850960 -0.000000613677 -1137.26705853101 -0.000000021410 -1137.26705853304 -0.000000002033 -1137.26705853324 -0.000000000199 -1137.26705853328 -0.000000000035 -1137.26705853330 -0.000000000026 -1137.26705853 19 1.134643240266e+03 -5.363508198575e+03 1.744825491807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32550098e+00 -3.83627358e+00 1.33382181e+00 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002466570 -0.084541426 0.029332450 -0.060265980 0.128522620 0.091638092 0.055141626 0.019232160 -0.149375668 0.037289046 -0.025789516 0.031728660 0.003409180 0.000982637 -0.006710986 0.012556883 0.013502109 0.000531720 -0.025601144 -0.030932037 -0.001065843 -0.005260828 0.001391322 0.010492719 0.003248228 -0.007235443 -0.009246716 -0.003948283 0.043728236 -0.003064910 -0.029898173 -0.033601034 -0.000928488 -0.000491360 0.013115409 0.013444502 0.012856600 0.000726853 -0.012745009 -0.003368700 -0.014674754 0.017280472 -0.001588523 -0.014783394 0.014204623 0.004648732 -0.015412785 -0.000956791 0.005171292 0.009229789 -0.018441758 -0.002970105 0.004728733 -0.003203222 0.000963554 0.006953010 0.002044623 0.004799753 0.004005629 -0.003833104 -0.004639956 -0.000716392 0.003643758 -0.000512854 -0.004299875 -0.003860746 -0.004667479 0.001894676 0.004961694 -0.001199896 -0.004924911 0.004149237 -0.003585874 -0.001891454 0.001441747 -0.001788170 -0.003435995 -0.001832869 0.003204235 -0.005409382 -0.002731667 0.004031626 -0.000364787 -0.006896521 0.149375668 0.029762422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.34737959659 -1137.34740845534 -0.000028858743 -1137.34739803837 0.000010416963 -1137.34740959708 -0.000011558712 -1137.34740996506 -0.000000367976 -1137.34740999960 -0.000000034536 -1137.34741000137 -0.000000001770 -1137.34741000136 0.000000000009 -1137.34741000144 -0.000000000078 -1137.34741000145 -0.000000000014 -1137.34741000 10 1.132759473915e+03 -5.217530087953e+03 1.673594079402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.300081 -18.760182 -18.755872 -14.034259 -14.029203 -14.000764 -9.987213 -9.974070 -9.945452 -9.941816 -9.928993 -9.928636 -9.925900 -9.922221 -9.919884 -9.918938 -9.913869 -7.890237 -5.909920 -5.908795 -5.907421 -0.971828 -0.889171 -0.874388 -0.862716 -0.822102 -0.788536 -0.735976 -0.703682 -0.696430 -0.683880 -0.629277 -0.585302 -0.578691 -0.574034 -0.546199 -0.501508 -0.494971 -0.492536 -0.477022 -0.448637 -0.443756 -0.421312 -0.415024 -0.408624 -0.403602 -0.394246 -0.384679 -0.373305 -0.364022 -0.362784 -0.359219 -0.339196 -0.322601 -0.299974 -0.289340 -0.261549 -0.257238 -0.244562 -0.241870 -0.234736 -0.230367 -0.212880 -0.202299 -0.193705 -0.090488 -0.061947 -0.059366 -0.050912 -0.036950 -0.008183 0.015212 0.026932 0.045464 0.073510 0.084919 0.088972 0.093636 0.099018 0.106629 0.124497 0.124990 0.136538 0.146010 0.156227 0.164890 0.166571 0.190835 0.207957 0.216317 0.221750 0.225746 0.235592 0.258961 0.263278 0.271594 0.278542 0.291588 0.306947 0.316919 0.318513 0.323061 0.327013 0.334100 0.341891 0.344876 0.350207 0.358706 0.369578 0.375116 0.379295 0.384095 0.384838 0.393084 0.398867 0.404320 0.406707 0.419545 0.420290 0.429697 0.436862 0.447603 0.452395 0.464835 0.484722 0.491663 0.501663 0.514119 0.550688 0.565790 0.572582 0.584329 0.597612 0.607879 0.609790 0.613417 0.617709 0.644519 0.651284 0.656803 0.658197 0.666852 0.713211 0.728637 0.764885 0.778889 0.787325 0.804032 0.817740 0.833047 0.874145 0.883542 0.888232 0.892971 0.898843 0.907224 0.915541 0.938045 0.947878 0.974164 0.990285 1.022676 1.028497 1.048571 1.098990 1.105131 1.120820 1.166975 1.194483 1.206146 1.241848 1.324104 1.329866 1.384208 1.402905 1.432745 1.458545 1.514425 1.601506 5.072350 5.100316 5.152455 7.396404 22.260796 22.290282 22.473716 22.522536 22.538173 22.560677 22.615331 22.623382 22.693180 22.716444 22.763740 31.472375 31.480622 31.559355 41.437968 41.462248 191.637542 121.098438 29.118471 29.118866 22.045373 22.046841 22.045585 15.957301 15.958086 15.953190 15.956153 15.956497 15.954873 15.954630 15.955072 15.955129 15.955022 15.955589 18.408617 17.471270 17.476989 17.477350 2.552226 1.892324 2.845388 1.852000 2.004332 1.618170 1.694780 1.997926 1.618928 1.747112 2.324797 1.566074 1.423564 1.658389 1.865009 1.299067 1.323678 1.353264 1.682645 1.448205 1.913642 1.814859 1.623400 1.314386 1.329578 1.306093 2.033903 1.477102 1.556438 1.379312 1.199440 1.406570 1.376685 1.261766 1.341317 1.509941 1.916737 1.332150 2.082844 2.184393 2.321566 1.915064 1.582491 1.612842 3.007095 1.775070 2.098000 1.409990 1.850869 2.472845 2.707548 2.743709 1.450866 1.382806 1.861607 1.225125 1.831397 1.335447 1.295867 1.228903 1.264324 1.263474 1.303856 1.447312 1.636818 1.591151 1.728853 0.948019 1.199586 1.157826 1.334666 1.392658 1.298942 1.202757 1.303042 1.551033 1.305567 1.520409 1.389436 1.687094 1.659054 1.393195 2.015374 1.601864 2.111191 1.562502 1.756983 1.693702 1.589227 1.919424 2.352439 1.800014 2.122211 1.734365 2.083206 1.989593 2.207553 2.085755 2.159313 1.995279 2.147992 2.226023 2.207443 2.033174 1.845698 2.004758 2.100351 2.706341 2.512311 2.104759 2.257109 2.949960 2.365837 3.125552 2.262722 2.511674 2.199756 2.587160 2.324817 2.245274 2.276696 2.599687 2.474469 2.491109 2.681303 2.710551 2.695205 2.587139 2.691942 2.719510 2.818579 3.058641 2.932187 2.769073 2.827753 2.914351 2.756604 2.891609 2.841790 2.978359 3.155002 2.992429 2.990098 2.782898 2.738620 2.764082 2.592098 2.542748 2.750323 2.992789 3.707789 2.894067 3.415788 2.973846 4.667462 3.214942 4.170695 4.544361 13.863014 13.829216 13.866134 29.751188 57.409581 57.408646 57.408233 57.409077 57.398908 57.406428 57.393215 57.393299 57.397553 57.384465 57.383710 80.070941 80.070272 80.071166 105.855388 105.852654 495.407658 1.132759473915D+03 PT2987.500S 2017-04-14T04:57:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N N C C C C C C C C C C C H H H H H H H H H H H 1.128149 -0.563234 -0.507223 -0.632624 0.049692 -0.698171 -0.198027 -0.242516 -0.185765 0.176556 0.538017 -0.398897 -0.407567 -0.307836 -0.163741 -0.181697 -0.367724 0.325304 0.275801 0.286444 0.235614 0.236149 0.243852 0.244042 0.309289 0.310259 0.241370 0.254485 0.00000 -14.00076 -9.98721 -9.97407 -9.94545 -9.94182 -9.92899 -9.92864 -9.92590 -9.92222 -9.91988 -9.91894 -9.91387 -7.89024 -5.90992 -5.90880 -5.90742 -0.97183 -0.88917 -0.87439 -0.86272 -0.82210 -0.78854 -0.73598 -0.70368 -0.69643 -0.68388 -0.62928 -0.58530 -0.57869 -0.57403 -0.54620 -0.50151 -0.49497 -0.49254 -0.47702 -0.44864 -0.44376 -0.42131 -0.41502 -0.40862 -0.40360 -0.39425 -0.38468 -0.37331 -0.36402 -0.36278 -0.35922 -0.33920 -0.32260 -0.29997 -0.28934 -0.26155 -0.25724 -0.24456 -0.24187 -0.23474 -0.23037 -0.21288 -0.20230 -0.19370 -0.09049 -0.06195 -0.05937 -0.05091 -0.03695 -0.00818 0.01521 0.02693 0.04546 0.07351 0.08492 0.08897 0.09364 0.09902 0.10663 0.12450 0.12499 0.13654 0.14601 0.15623 0.16489 0.16657 0.19084 0.20796 0.21632 0.22175 0.22575 0.23559 0.25896 0.26328 0.27159 0.27854 0.29159 0.30695 0.31692 0.31851 0.32306 0.32701 0.33410 0.34189 0.34488 0.35021 0.35871 0.36958 0.37512 0.37929 0.38409 0.38484 0.39308 0.39887 0.40432 0.40671 0.41955 0.42029 0.42970 0.43686 0.44760 0.45239 0.46483 0.48472 0.49166 0.50166 0.51412 0.55069 0.56579 0.57258 0.58433 0.59761 0.60788 0.60979 0.61342 0.61771 0.64452 0.65128 0.65680 0.65820 0.66685 0.71321 0.72864 0.76488 0.77889 0.78732 0.80403 0.81774 0.83305 0.87415 0.88354 0.88823 0.89297 0.89884 0.90722 0.91554 0.93805 0.94788 0.97416 0.99028 1.02268 1.02850 1.04857 1.09899 1.10513 1.12082 1.16698 1.19448 1.20615 1.24185 1.32410 1.32987 1.38421 1.40291 1.43275 1.45854 1.51442 1.60151 5.07235 5.10032 5.15246 7.39640 22.26080 22.29028 22.47372 22.52254 22.53817 22.56068 22.61533 22.62338 22.69318 22.71644 22.76374 31.47237 31.48062 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74105 1.22735 0.97810 1.00471 1.14776 0.58518 1.79714 1.79697 1.79596 0.20945 0.20908 0.20844 0.69770 0.69899 0.69485 0.47793 0.44836 0.31098 1.13285 0.85891 0.97820 1.01268 1.19566 1.02360 1.04736 0.48897 0.39459 0.42148 1.13288 0.85887 0.98270 1.01715 1.15152 1.19890 0.90669 0.44584 0.47505 0.32550 1.15946 0.83077 0.82994 0.86795 1.04561 1.01147 0.95533 0.34302 0.29177 0.29661 1.15970 0.83036 0.88262 0.74955 1.07793 0.90412 0.95962 0.29185 0.10130 0.10961 1.15903 0.83141 0.81159 0.75830 0.99575 1.09167 1.06887 0.24676 0.38154 0.34408 1.17438 0.81397 0.74631 0.56870 0.81649 0.85918 0.92079 0.02091 0.10003 0.06901 1.17440 0.81406 0.75659 0.53983 0.87784 0.85675 0.87578 -0.02616 0.17229 0.18479 1.17441 0.81402 0.76113 0.52461 0.93505 0.81503 0.85708 0.08349 0.05127 0.12568 1.17441 0.81422 0.77925 0.24743 0.86680 0.81755 0.86422 0.04791 0.04115 0.06579 1.17447 0.81412 0.77356 0.30557 0.84991 0.81822 0.87968 -0.07233 0.02385 -0.08434 1.17431 0.81418 0.74512 0.53813 0.91168 0.85359 0.86941 0.19321 0.15537 0.13772 1.17431 0.81416 0.74497 0.54382 0.88328 0.87228 0.88005 0.07839 0.23914 0.18038 1.17434 0.81420 0.75125 0.50843 0.86377 0.87523 0.89080 0.07560 0.16668 0.20656 1.17446 0.81419 0.76348 0.49245 0.89288 0.83292 0.86642 0.15222 0.08229 0.07792 1.17437 0.81423 0.75307 0.50928 0.88671 0.86691 0.86885 0.09045 0.19007 0.04417 1.17444 0.81420 0.77055 0.48397 0.86346 0.81872 0.89531 0.16564 0.16241 0.17284 0.48448 0.18138 0.50685 0.20820 0.50512 0.20907 0.51357 0.25658 0.51380 0.25724 0.51311 0.25688 0.51473 0.24686 0.49417 0.19212 0.49414 0.19176 0.51334 0.25523 0.51671 0.24930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.970013 -0.554296 -0.495098 -0.631945 -0.066651 -0.688993 -0.089777 -0.226185 -0.141751 0.281267 0.517307 -0.392730 -0.410772 -0.326863 -0.149236 -0.198116 -0.321547 0.334140 0.284949 0.285814 0.229850 0.228960 0.230009 0.238414 0.313714 0.314095 0.231437 0.233990 0.00000 -1.03962200e+00 -2.56888284e+00 3.62453958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6425 -6.5294 0.9213 7.1039 -66.1776 -114.4636 -101.0727 6.8120 10.0257 10.1997 27.7270 -20.5590 -7.1680 6.8120 10.0257 10.1997 -86.0671 -59.4338 -28.2974 1.9187 -87.0494 12.8138 12.6475 -14.4831 -34.7994 -7.5699 -3443.6899 -1603.7027 -683.5161 334.9729 -199.3300 164.2299 -117.7107 -264.3436 -86.5356 -817.5459 -786.9026 -358.9807 58.2190 -49.1352 83.3904 0 -1137.34741 6.79E-9 6.815E-5 20.6143626,-15.2851012,-5.3292614,5.0645736,7.4538757,7.5832043 C01 [X(C11H11N3O2S1)] -1.039622 -2.5688828 0.362454 @ 0.000321257 0.000031645 -0.000208297 -0.000057944 0.000063175 0.000152489 -0.000126200 -0.000144175 0.000205619 0.000012455 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AuxInfo=1/0/N:15,16,14,12,13,8,9,17,11,7,10,6,5,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5;s6;s8s11;s9s11;s10;s14;s15;s5s16;s4;s8;s9;s12;s13;s14;s15;s6;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000005336 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20159999999987 0 1 AuxInfo=1/0/N:15,16,14,12,13,8,9,17,11,7,10,6,5,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5;s6;s8s11;s9s11;s10;s14;s15;s5s16;s4;s8;s9;s12;s13;s14;s15;s6;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5330.inp" -scrdir="/scratch/" chk=000005336-Freq.chk nprocshared=8 mem=31GB #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 000005336 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000291 0.000083 0.057926 0.022958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.147875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.8290884017 200 464 200 65 65 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20159999999987 AuxInfo=1/0/N:15,16,14,12,13,8,9,17,11,7,10,6,5,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5;s6;s8s11;s9s11;s10;s14;s15;s5s16;s4;s8;s9;s12;s13;s14;s15;s6;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630904 0.000000 1.620801 2.827402 0.000000 1.879156 2.674682 2.891431 0.000000 3.137503 4.597563 3.248062 2.358019 0.000000 6.042910 6.714708 6.769273 6.841906 6.614022 0.000000 1.857910 2.833613 2.857824 2.978037 3.488410 4.186260 0.000000 2.800460 3.052537 4.056660 3.763247 4.677452 3.728175 1.406574 0.000000 2.825201 4.115240 3.203758 3.749702 3.303417 3.728873 1.405841 2.473867 0.000000 2.883354 3.998629 3.342864 1.398155 1.368264 7.262376 3.725404 4.718893 4.033782 0.000000 4.653491 5.375558 5.426000 5.507173 5.420435 1.389587 2.796673 2.460266 2.462117 5.996343 0.000000 4.111766 4.442031 5.201495 4.985959 5.515981 2.446093 2.413788 1.405057 2.842951 5.767709 1.428946 0.000000 4.126736 5.225423 4.567368 4.975440 4.415496 2.446258 2.410952 2.839687 1.404203 5.224096 1.429750 2.465823 0.000000 4.157591 5.022272 4.536700 2.452419 2.452832 8.542359 5.117699 6.010976 5.437406 1.427895 7.318262 7.055860 6.576319 0.000000 5.284490 6.325895 5.425123 3.717707 2.833968 9.141944 6.057327 7.041498 6.095181 2.433787 8.008014 7.953763 7.133353 1.406560 0.000000 5.429717 6.733983 5.361969 4.181101 2.446379 8.618606 5.908151 7.013491 5.619152 2.784662 7.571614 7.768057 6.542049 2.440597 1.417055 0.000000 4.476667 5.942682 4.356915 3.599986 1.362400 7.372858 4.729599 5.914404 4.283265 2.338107 6.313456 6.607461 5.204327 2.772904 2.423398 1.411581 0.000000 2.398624 2.562669 3.444358 1.028779 3.291150 7.594544 3.709923 4.265960 4.660615 2.106890 6.261830 5.559149 5.866160 2.660364 4.053788 4.793954 4.435472 0.000000 2.900317 2.550018 4.330404 3.773293 5.190520 4.628234 2.173342 1.094545 3.455070 4.947324 3.462133 2.186489 3.933656 6.125640 7.294412 7.468636 6.493032 4.012090 0.000000 2.939687 4.458213 2.818280 3.728181 2.742535 4.629815 2.169656 3.452731 1.093269 3.706924 3.464372 3.935638 2.187848 5.069508 5.571222 4.954942 3.569376 4.701384 4.338656 0.000000 4.967993 5.014676 6.152517 5.777293 6.503506 2.689133 3.410999 2.168066 3.938916 6.646513 2.191194 1.095976 3.460262 7.871026 8.815049 8.706226 7.600485 6.229402 2.520335 5.031594 0.000000 4.991556 6.211553 5.187508 5.761077 4.788360 2.686914 3.408405 3.935659 2.166979 5.795151 2.190581 3.459308 1.095980 7.096319 7.467060 6.685721 5.328746 6.709590 5.029610 2.523332 4.367286 0.000000 4.484827 5.008589 5.010523 2.707056 3.435399 9.176314 5.622315 6.360674 6.159217 2.197818 7.928292 7.487788 7.318555 1.094924 2.183132 3.441793 3.867291 2.480521 6.288120 5.898198 8.212067 7.936231 0.000000 6.259994 7.181269 6.403158 4.614607 3.929241 10.163474 7.103456 8.036078 7.183043 3.432320 9.048352 8.958468 8.205617 2.170043 1.095286 2.187928 3.426436 4.782097 8.224223 6.665760 9.782140 8.530643 2.515617 0.000000 6.619793 7.089266 7.478532 7.403710 7.401254 1.015984 4.789382 4.056784 4.557675 7.933293 2.101248 2.660099 3.372463 9.184722 9.850969 9.414475 8.212241 8.071588 4.790536 5.524871 2.469352 3.700417 9.741408 10.849066 0.000000 6.625344 7.456114 7.178317 7.398637 6.859760 1.016001 4.787410 4.555696 4.055250 7.662742 2.100823 3.371840 2.659036 8.930213 9.397259 8.731911 7.465554 8.223653 5.522568 4.790592 3.702523 2.465591 9.650631 10.420616 1.743077 0.000000 6.471729 7.811985 6.299620 5.273203 3.423769 9.296758 6.865331 7.983061 6.439363 3.877327 8.337033 8.651623 7.257810 3.442179 2.196882 1.093397 2.180698 5.879730 8.491859 5.716954 9.596286 7.265094 4.363725 2.546910 10.119790 9.314248 0.000000 4.998698 6.563159 4.710571 4.441356 2.084245 7.128355 4.970639 6.190350 4.219223 3.309336 6.186235 6.709697 4.957154 3.868319 3.429193 2.185538 1.096164 5.353576 6.910486 3.398555 7.736568 4.860344 4.962205 4.353107 8.032877 7.076860 2.527287 0.000000 C11H11N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20159999999987 AuxInfo=1/0/N:15,16,14,12,13,8,9,17,11,7,10,6,5,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5;s6;s8s11;s9s11;s10;s14;s15;s5s16;s4;s8;s9;s12;s13;s14;s15;s6;s6;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6741788 0.2644717 0.2157714 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= 8256 NPrTT= 42005 LenC2= 7325 LenP2D= 23633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.22D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1136.74068964752 -1136.27132175121 0.469367896307 -1136.79835465962 -0.527032908405 -1136.96757285616 -0.169218196540 -1137.23108635681 -0.263513500649 -1137.30217157760 -0.071085220793 -1137.34216732123 -0.039995743633 -1137.34639753594 -0.004230214702 -1137.34724909128 -0.000851555340 -1137.34739560432 -0.000146513044 -1137.34740003784 -0.000004433524 -1137.34740242617 -0.000002388328 -1137.34734105764 0.000061368530 -1137.34734112708 -0.000000069435 -1137.34734113862 -0.000000011542 -1137.34734147693 -0.000000338312 -1137.34734156582 -0.000000088895 -1137.34734157108 -0.000000005257 -1137.34734157128 -0.000000000194 -1137.34734157134 -0.000000000062 -1137.34734157135 -0.000000000015 -1137.34734157 21 1.132759872988e+03 -5.217530358360e+03 1.673594055399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 4160749568 MDV= 3958592785 LenX= 3958592785 LenY= 3958552344 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083723. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 5.28D+02 9.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 1.67D+02 2.31D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.03D+00 1.37D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 6.67D-04 2.78D-03. 71 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 1.42D-07 3.87D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 1.88D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 3.32D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.311 -2.656 180.531 -5.957 -23.378 116.947 417.814 -5.447 406.415 -26.039 -84.099 282.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1186.800S 2017-04-14T04:59:46.000+02:00 -88.30008 -18.76018 -18.75587 -14.03427 -14.02920 -14.00074 -9.98722 -9.97407 -9.94544 -9.94180 -9.92899 -9.92863 -9.92589 -9.92222 -9.91988 -9.91894 -9.91387 -7.89024 -5.90992 -5.90880 -5.90742 -0.97183 -0.88916 -0.87439 -0.86271 -0.82210 -0.78852 -0.73598 -0.70369 -0.69643 -0.68388 -0.62928 -0.58530 -0.57869 -0.57403 -0.54620 -0.50149 -0.49496 -0.49253 -0.47702 -0.44863 -0.44376 -0.42131 -0.41502 -0.40863 -0.40361 -0.39425 -0.38468 -0.37331 -0.36402 -0.36278 -0.35922 -0.33920 -0.32260 -0.29997 -0.28935 -0.26155 -0.25724 -0.24456 -0.24187 -0.23474 -0.23037 -0.21287 -0.20231 -0.19371 -0.09049 -0.06194 -0.05937 -0.05091 -0.03695 -0.00819 0.01521 0.02694 0.04547 0.07351 0.08492 0.08897 0.09364 0.09901 0.10664 0.12450 0.12500 0.13654 0.14601 0.15623 0.16488 0.16657 0.19082 0.20793 0.21634 0.22172 0.22574 0.23558 0.25895 0.26326 0.27157 0.27854 0.29159 0.30697 0.31694 0.31851 0.32305 0.32700 0.33412 0.34187 0.34488 0.35021 0.35871 0.36956 0.37511 0.37933 0.38410 0.38485 0.39310 0.39886 0.40437 0.40675 0.41956 0.42030 0.42972 0.43688 0.44759 0.45240 0.46485 0.48471 0.49164 0.50164 0.51414 0.55069 0.56580 0.57260 0.58431 0.59761 0.60786 0.60978 0.61343 0.61772 0.64453 0.65126 0.65683 0.65819 0.66685 0.71324 0.72866 0.76488 0.77890 0.78734 0.80404 0.81777 0.83305 0.87414 0.88355 0.88822 0.89296 0.89884 0.90723 0.91553 0.93805 0.94788 0.97417 0.99026 1.02269 1.02844 1.04855 1.09899 1.10514 1.12079 1.16696 1.19444 1.20611 1.24185 1.32409 1.32984 1.38419 1.40288 1.43272 1.45854 1.51443 1.60147 5.07234 5.10033 5.15245 7.39640 22.26080 22.29028 22.47372 22.52254 22.53818 22.56068 22.61533 22.62338 22.69318 22.71645 22.76374 31.47238 31.48062 31.55937 41.43796 41.46225 191.63754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.969949 -0.554292 -0.495076 -0.631861 -0.066514 -0.688928 -0.089477 -0.226153 -0.141983 0.280964 0.517138 -0.392808 -0.410641 -0.326758 -0.149293 -0.198113 -0.321488 0.334138 0.284884 0.285882 0.229881 0.228948 0.229976 0.238424 0.313704 0.314089 0.231446 0.233959 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 C C C C C C C C C C C 0.969949 -0.554292 -0.495076 -0.297723 -0.066514 -0.061135 -0.089477 0.058731 0.143900 0.280964 0.517138 -0.162926 -0.181693 -0.096782 0.089132 0.033333 -0.087528 0.00000 8.55828215e-01 -2.31981583e+00 -1.30266546e+00 2.43311353e+02 -2.65560508e+00 1.80530722e+02 -5.95723001e+00 -2.33781268e+01 1.16947350e+02 -12.4242 -10.4492 0.0005 0.0016 0.0022 5.7460 21.3612 37.2222 57.1337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8274 37.1453 57.1163 74.8474 92.1387 136.8338 160.1979 189.4272 219.4516 234.4069 249.9287 299.4745 324.6523 402.1296 402.7214 410.0844 411.1146 412.4673 424.7373 439.9220 455.3150 513.6433 518.4866 582.6178 603.6924 620.8986 623.5191 699.9628 720.0743 737.5621 773.7721 799.3622 809.4688 813.9397 833.4560 852.5012 865.0287 943.7005 945.3221 947.1949 957.1927 966.1183 981.3044 982.8837 1023.0848 1038.8317 1050.8377 1094.1388 1132.4020 1164.8427 1185.4971 1202.3416 1302.6644 1311.6339 1320.9889 1322.4762 1345.8719 1400.8151 1417.3307 1434.3047 1454.3718 1488.9927 1554.6515 1581.7098 1587.0719 1613.1007 1649.1696 3130.0082 3134.5187 3137.1620 3137.2630 3155.9455 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