Gaussian 09 GINC-KIMIK2062 CBGUSER 000103837 EM64L-G09RevD.01 29-Jul-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 172.0972 0 1 AuxInfo=1/0/N:13,12,8,9,6,7,10,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.2,11.1/rA:27OO1ONN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s7;s5s8s9;s1s2s4;s1;s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29636.inp" -scrdir="/scratch/" chk=000103837.chk nprocshared=4 mem=3GB #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 000103837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 11 12 11 5 27 6 7 11 10 8 14 15 9 16 17 10 18 19 10 20 21 13 22 23 24 25 26 1.3705 1.4322 1.2295 1.3957 0.9721 1.47 1.4658 1.3989 1.2925 1.523 1.0951 1.0969 1.5227 1.095 1.0969 1.5078 1.0959 1.0947 1.5098 1.0961 1.0943 1.5138 1.0956 1.0957 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 5 6 6 7 3 4 4 4 8 8 14 4 4 4 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 5 5 8 1 1 2 1 1 1 13 13 22 12 12 12 24 24 25 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 27 7 11 11 10 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 8 9 9 2 4 4 13 22 23 22 23 23 24 25 26 25 26 26 116.0653 101.6165 117.6703 122.3479 119.9756 108.294 112.9613 109.4534 106.4585 109.8971 110.3637 107.516 111.9028 110.0552 106.654 110.1501 110.5586 107.3667 109.7037 110.594 110.5672 107.8058 109.8931 108.2221 109.9343 110.438 107.9256 108.1121 111.5471 108.8867 120.2118 121.6004 118.1878 123.269 112.3779 124.3522 109.0103 109.4418 109.4372 109.7383 109.7354 109.4631 110.9648 110.5973 110.5916 108.855 108.8515 106.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 27 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 3 3 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 18 18 19 19 7 7 20 20 21 21 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 2 4 13 22 23 10 8 14 15 8 14 15 9 16 17 9 16 17 1 2 1 2 8 9 10 18 19 10 18 19 10 18 19 10 20 21 10 20 21 10 20 21 5 9 5 9 5 9 5 8 5 8 5 8 24 25 26 24 25 26 24 25 26 0.0028 179.6728 179.9952 -59.9773 59.974 -179.9802 -19.8417 -142.637 101.4392 161.0606 38.2653 -77.6586 -35.8375 -158.6588 85.1818 143.2825 20.4612 -95.6982 0.3378 -179.9965 -178.7398 0.926 -179.9997 -0.0307 53.8166 -64.9702 175.1764 176.3644 57.5776 -62.2758 -65.2268 175.9864 56.133 55.6409 -63.572 177.5063 178.4083 59.1954 -59.7263 -63.0894 177.6977 58.7759 147.4039 -32.5661 -92.1027 87.9273 25.6397 -154.3304 159.7185 -20.3119 -79.6551 100.3145 40.0354 -139.995 -179.9897 -59.0778 59.1067 60.166 -178.9221 -60.7375 -60.1527 60.7591 178.9437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5195 LenP2D= 17577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.70D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00248 0.00583 0.00757 0.00941 0.01228 0.01249 0.01489 0.01710 0.02073 0.02919 0.03670 0.04345 0.04827 0.05096 0.05417 0.05480 0.05518 0.05683 0.05708 0.05819 0.05996 0.06386 0.06874 0.08210 0.09105 0.09161 0.09220 0.09257 0.09607 0.10992 0.11218 0.12688 0.13568 0.15920 0.15998 0.16032 0.16451 0.19692 0.20990 0.21562 0.22410 0.22840 0.24738 0.25005 0.25482 0.26828 0.28150 0.28440 0.29078 0.30269 0.31062 0.31831 0.33994 0.34045 0.34117 0.34152 0.34169 0.34174 0.34211 0.34239 0.34249 0.34272 0.34291 0.34346 0.34409 0.35403 0.36798 0.40121 0.46112 0.47501 0.50615 0.53066 0.74330 0.84942 RFO step: Lambda=-6.08625375D-08. 1 2 0.00046183 0.00000017 0.00000032 0.00000030 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.66735 2.81598 2.38611 2.79731 1.87339 2.81002 2.79698 2.60696 2.48210 2.92271 2.08870 2.09018 2.91332 2.08205 2.09585 2.86392 2.09531 2.08374 2.86756 2.09282 2.09201 2.88341 2.08796 2.08863 2.08890 2.08568 2.08548 2.00113 1.77857 2.08287 2.12436 2.07574 1.91359 1.92542 1.91677 1.91161 1.92204 1.92129 1.86582 1.93174 1.87170 1.92015 1.94161 1.92247 1.87473 1.93485 1.90725 1.91903 1.90431 1.92437 1.87284 1.93250 1.93111 1.93491 1.90166 1.91697 1.84453 2.04483 2.19562 2.04260 2.15542 1.92726 2.20049 1.86083 1.89651 1.89502 1.96274 1.96188 1.88496 1.91531 1.93764 1.93535 1.89074 1.89112 1.89245 0.00802 -3.13646 -3.08955 -0.97009 1.07601 3.13779 -0.06332 -2.18504 2.05410 3.10072 0.97900 -1.06504 -0.83444 -2.95525 1.29423 2.28533 0.16452 -1.86919 -0.00329 3.13533 -3.12251 0.01611 -3.14076 -0.01745 0.87638 -1.22311 3.00876 2.99497 0.89548 -1.15583 -1.23527 2.94842 0.89711 0.88056 -1.22975 3.01281 2.95962 0.84932 -1.19131 -1.24674 2.92613 0.88551 2.31059 -0.81435 -1.87135 1.28689 0.18133 -2.94361 3.08527 -0.07458 -1.07024 2.05309 0.94257 -2.21729 -3.13980 -1.05019 1.05476 1.06659 -3.12699 -1.02204 -1.06530 1.02430 3.12926 -0.00001 0.00004 -0.00013 0.00008 0.00000 0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00020 -0.00018 0.00032 -0.00001 0.00004 0.00007 0.00015 0.00002 -0.00009 -0.00002 0.00002 -0.00007 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00017 -0.00010 0.00006 0.00003 0.00008 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00004 -0.00001 -0.00009 0.00001 0.00008 -0.00005 -0.00006 0.00005 0.00002 -0.00005 0.00004 0.00000 0.00006 0.00002 0.00000 -0.00006 0.00007 -0.00009 0.00013 -0.00001 -0.00012 0.00006 -0.00002 -0.00004 -0.00003 -0.00006 -0.00009 0.00002 -0.00002 0.00017 0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00010 0.00023 0.00005 0.00011 0.00008 0.00020 0.00005 -0.00074 -0.00074 -0.00069 -0.00017 -0.00017 -0.00012 0.00047 0.00044 0.00055 -0.00008 -0.00012 -0.00001 -0.00026 -0.00045 0.00031 0.00012 -0.00003 0.00003 0.00055 0.00061 0.00056 0.00056 0.00062 0.00058 0.00052 0.00059 0.00054 0.00015 0.00018 0.00029 0.00018 0.00020 0.00031 0.00018 0.00020 0.00031 0.00009 0.00003 0.00009 0.00003 0.00009 0.00003 -0.00037 -0.00031 -0.00036 -0.00029 -0.00046 -0.00040 -0.00002 0.00002 -0.00007 0.00006 0.00010 0.00002 -0.00016 -0.00012 -0.00020 -0.00003 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00005 0.00000 0.00000 0.00009 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00007 -0.00001 -0.00003 0.00006 -0.00004 -0.00008 0.00006 -0.00004 0.00005 0.00005 -0.00009 -0.00003 0.00005 0.00011 -0.00003 -0.00001 -0.00010 -0.00002 0.00004 0.00002 -0.00002 -0.00007 0.00002 0.00000 0.00000 0.00001 -0.00006 -0.00005 -0.00002 0.00013 -0.00003 0.00005 -0.00002 0.00012 -0.00005 -0.00007 0.00003 0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00008 0.00040 0.00041 0.00042 0.00036 -0.00019 -0.00028 -0.00024 0.00040 0.00032 0.00036 0.00014 0.00006 0.00003 -0.00044 -0.00053 -0.00055 -0.00034 -0.00022 0.00026 0.00037 0.00033 0.00030 0.00002 0.00006 0.00006 0.00004 0.00009 0.00009 -0.00002 0.00003 0.00002 0.00013 0.00019 0.00007 0.00029 0.00036 0.00023 0.00020 0.00026 0.00014 0.00025 0.00028 0.00026 0.00029 0.00023 0.00026 -0.00026 -0.00028 -0.00028 -0.00031 -0.00017 -0.00019 0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00006 0.00003 -0.00001 0.00021 -0.00022 0.00036 0.00001 0.00002 0.00004 0.00013 -0.00003 -0.00005 0.00000 0.00004 -0.00005 0.00002 0.00000 0.00003 0.00000 0.00000 0.00013 0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00006 -0.00018 -0.00014 0.00012 0.00000 0.00000 0.00008 -0.00003 0.00004 0.00004 -0.00006 -0.00007 0.00009 0.00010 -0.00012 0.00000 -0.00002 -0.00007 -0.00003 0.00008 0.00000 -0.00012 0.00006 0.00001 0.00006 0.00002 -0.00007 -0.00011 0.00006 0.00003 0.00010 0.00004 -0.00014 0.00018 -0.00007 -0.00011 0.00000 -0.00003 -0.00007 0.00000 -0.00006 0.00016 0.00007 0.00003 0.00003 0.00000 0.00000 -0.00012 0.00019 0.00012 0.00050 0.00048 0.00062 0.00041 -0.00093 -0.00102 -0.00093 0.00024 0.00015 0.00024 0.00062 0.00050 0.00058 -0.00052 -0.00064 -0.00056 -0.00060 -0.00067 0.00057 0.00050 0.00030 0.00033 0.00056 0.00067 0.00062 0.00060 0.00071 0.00066 0.00050 0.00061 0.00056 0.00028 0.00037 0.00035 0.00047 0.00056 0.00054 0.00038 0.00047 0.00045 0.00034 0.00031 0.00035 0.00031 0.00032 0.00029 -0.00063 -0.00059 -0.00064 -0.00060 -0.00063 -0.00059 0.00000 0.00007 -0.00005 0.00004 0.00011 -0.00001 -0.00012 -0.00006 -0.00018 2.66735 2.81619 2.38590 2.79767 1.87340 2.81005 2.79702 2.60709 2.48208 2.92266 2.08869 2.09022 2.91327 2.08207 2.09585 2.86395 2.09531 2.08374 2.86769 2.09284 2.09199 2.88341 2.08793 2.08862 2.08889 2.08570 2.08550 2.00119 1.77840 2.08274 2.12448 2.07574 1.91359 1.92550 1.91674 1.91165 1.92208 1.92123 1.86575 1.93183 1.87180 1.92003 1.94162 1.92245 1.87467 1.93483 1.90733 1.91903 1.90420 1.92443 1.87285 1.93256 1.93113 1.93484 1.90155 1.91703 1.84457 2.04493 2.19566 2.04246 2.15560 1.92719 2.20039 1.86083 1.89648 1.89495 1.96273 1.96182 1.88512 1.91538 1.93767 1.93537 1.89074 1.89112 1.89232 0.00821 -3.13633 -3.08905 -0.96961 1.07663 3.13820 -0.06426 -2.18606 2.05316 3.10096 0.97916 -1.06481 -0.83382 -2.95475 1.29481 2.28481 0.16388 -1.86975 -0.00388 3.13466 -3.12194 0.01660 -3.14046 -0.01711 0.87695 -1.22244 3.00938 2.99558 0.89619 -1.15517 -1.23477 2.94903 0.89767 0.88084 -1.22938 3.01317 2.96010 0.84987 -1.19077 -1.24636 2.92660 0.88596 2.31093 -0.81405 -1.87100 1.28720 0.18165 -2.94333 3.08464 -0.07518 -1.07088 2.05249 0.94194 -2.21788 -3.13979 -1.05013 1.05471 1.06663 -3.12689 -1.02205 -1.06542 1.02425 3.12908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000016 0.002007 0.000462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.918961e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 11 12 11 5 27 6 7 11 10 8 14 15 9 16 17 10 18 19 10 20 21 13 22 23 24 25 26 1.4115 1.4902 1.2627 1.4803 0.9914 1.487 1.4801 1.3795 1.3135 1.5466 1.1053 1.1061 1.5417 1.1018 1.1091 1.5155 1.1088 1.1027 1.5174 1.1075 1.107 1.5258 1.1049 1.1053 1.1054 1.1037 1.1036 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 5 6 6 7 3 4 4 4 8 8 14 4 4 4 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 5 5 8 1 1 2 1 1 1 13 13 22 12 12 12 24 24 25 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 27 7 11 11 10 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 8 9 9 2 4 4 13 22 23 22 23 23 24 25 26 25 26 26 114.6562 101.9048 119.3397 121.7169 118.9311 109.6405 110.3182 109.8228 109.5271 110.1245 110.0818 106.9038 110.6807 107.2404 110.0163 111.2463 110.1494 107.4144 110.8589 109.2776 109.9522 109.1092 110.2582 107.3058 110.7242 110.6444 110.862 108.9572 109.8343 105.684 117.16 125.7998 117.0324 123.4966 110.4241 126.0791 106.6176 108.6619 108.5769 112.4565 112.4075 108.0004 109.7393 111.0188 110.8872 108.3316 108.3534 108.4293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 27 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 3 3 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 18 18 19 19 7 7 20 20 21 21 1 1 1 22 22 22 23 23 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:13,12,8,9,6,7,10,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.2,11.1/rA:27OO1ONN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s7;s5s8s9;s1s2s4;s1;s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288835 0.000000 6.953626 6.701985 0.000000 2.301062 2.325891 4.808141 0.000000 6.215180 6.337724 1.395713 4.179985 0.000000 2.707299 3.658367 4.587426 1.469969 3.624864 0.000000 3.670728 2.836576 3.979750 1.465821 3.679718 2.512103 0.000000 4.177882 4.800892 3.619946 2.495406 2.430078 1.522998 2.785850 0.000000 4.699197 4.183434 2.521978 2.476378 2.448424 2.843922 1.522695 2.589109 0.000000 4.979885 5.066641 2.179671 2.891973 1.292470 2.478213 2.483049 1.507820 1.509754 0.000000 1.370485 1.229543 6.127671 1.398887 5.566464 2.513603 2.480831 3.795912 3.698235 4.282930 0.000000 1.432158 2.686722 8.309896 3.615151 7.628869 4.138039 4.855461 5.604078 5.980764 6.385464 2.377847 0.000000 2.399002 4.177264 9.209146 4.691551 8.392919 4.802893 6.067099 6.254155 7.053227 7.221848 3.671001 1.513836 0.000000 2.418417 3.887337 5.581009 2.105312 4.503279 1.095119 3.348075 2.157328 3.895485 3.431131 2.686898 3.757144 4.184706 0.000000 2.893039 4.022283 4.618351 2.068236 3.759782 1.096883 3.064672 2.164557 3.070681 2.769847 2.892884 4.243726 4.775094 1.767910 0.000000 3.913087 2.451825 4.589742 2.109120 4.550415 3.408449 1.094966 3.864709 2.160151 3.437775 2.577528 4.868806 6.225323 4.188947 3.809994 0.000000 4.143153 3.274954 4.262255 2.067216 3.867270 2.938497 1.096887 2.885508 2.166751 2.760220 2.995258 5.294747 6.494151 3.577015 3.748476 1.766099 0.000000 4.475210 4.917380 4.090250 2.805230 2.939081 2.166703 2.933035 1.095876 3.048366 2.117790 4.017092 5.842998 6.542766 2.486709 3.075595 4.011917 2.610908 0.000000 4.782374 5.736041 3.922947 3.435500 2.576518 2.165494 3.854003 1.094719 3.467817 2.143651 4.645853 6.187373 6.613366 2.515665 2.484761 4.917751 3.971857 1.774721 0.000000 4.705682 4.288091 2.762164 2.770296 2.876564 3.088440 2.164602 3.148781 1.096050 2.123568 3.809757 5.920959 6.945908 4.174705 2.926168 2.498110 3.076441 3.852694 3.867716 0.000000 5.650344 4.809050 2.283104 3.399009 2.689687 3.884356 2.131140 3.429175 1.094289 2.165722 4.532258 6.875074 8.029331 4.901504 4.162523 2.462597 2.463493 3.684108 4.276956 1.781931 0.000000 2.072677 2.660629 8.451558 3.946973 7.924788 4.634784 5.036293 6.123810 6.093305 6.694767 2.658100 1.095614 2.147640 4.468732 4.570458 4.850304 5.625571 6.467310 6.751055 5.876846 6.942189 0.000000 2.072673 2.660576 8.752228 3.950260 8.074599 4.637422 5.049134 5.993887 6.348083 6.798988 2.658038 1.095684 2.147655 4.205580 4.958333 4.998615 5.296782 6.041669 6.659136 6.438273 7.151923 1.789097 0.000000 3.356426 4.803766 10.232171 5.654505 9.454412 5.871569 6.974165 7.328208 8.018792 8.268341 4.516041 2.161455 1.093462 5.263225 5.836354 7.024471 7.389530 7.585698 7.705073 7.886425 8.964030 2.496875 2.496781 0.000000 2.655849 4.606370 9.268498 4.801658 8.324563 4.712217 6.213509 6.042295 7.205837 7.183471 3.955369 2.158013 1.094994 3.892913 4.834461 6.523098 6.494905 6.217338 6.315583 7.229563 8.191784 3.062093 2.496003 1.780047 0.000000 2.656014 4.606415 8.990190 4.799173 8.182052 4.709928 6.203396 6.169317 6.986431 7.086817 3.955515 2.157985 1.095051 4.171495 4.443067 6.412164 6.761383 6.625192 6.411112 6.743250 8.012594 2.495819 3.062132 1.780054 1.758967 0.000000 7.823573 7.662431 0.972077 5.714729 1.854545 5.362305 4.931322 4.273355 3.487935 2.956011 7.053492 9.198043 10.036264 6.306773 5.355923 5.557405 5.151547 4.713321 4.379768 3.682429 3.211263 9.359538 9.659424 11.075059 10.058538 9.776061 0.000000 2.1586733 0.3393911 0.3059089 -10.02980 -9.94572 -9.93722 -9.93397 -9.92959 -9.91348 -9.90414 -9.88700 -1.02044 -1.01816 -0.93153 -0.86586 -0.80662 -0.71861 -0.70866 -0.69157 -0.60528 -0.59954 -0.55705 -0.51768 -0.49752 -0.48937 -0.45894 -0.44219 -0.43835 -0.42242 -0.40462 -0.39223 -0.38434 -0.37388 -0.36319 -0.35790 -0.35540 -0.34825 -0.33894 -0.32993 -0.32266 -0.31798 -0.31053 -0.29102 -0.24355 -0.22648 -0.21854 -0.21249 -0.19296 -0.03265 0.01014 0.04437 0.07006 0.07790 0.08877 0.09830 0.10777 0.11885 0.12395 0.12782 0.13369 0.14366 0.15066 0.15422 0.16908 0.17155 0.17538 0.18682 0.19242 0.19595 0.19867 0.21147 0.22002 0.22255 0.23799 0.24953 0.26346 0.27038 0.27365 0.27684 0.28747 0.29430 0.30764 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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 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 -18.80090 -18.79239 -18.73012 -14.04097 -14.02262 -10.02980 -9.94572 -9.93722 -9.93397 -9.92959 -9.91348 -9.90414 -9.88700 -1.02044 -1.01816 -0.93153 -0.86586 -0.80662 -0.71861 -0.70866 -0.69157 -0.60528 -0.59954 -0.55705 -0.51768 -0.49752 -0.48937 -0.45894 -0.44219 -0.43835 -0.42242 -0.40462 -0.39223 -0.38434 -0.37388 -0.36319 -0.35790 -0.35540 -0.34825 -0.33894 -0.32993 -0.32266 -0.31798 -0.31053 -0.29102 -0.24355 -0.22648 -0.21854 -0.21249 -0.19296 -0.03265 0.01014 0.04437 0.07006 0.07790 0.08877 0.09830 0.10777 0.11885 0.12395 0.12782 0.13369 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-0.29625 0.22194 0.54513 0.07085 -0.13252 -0.11348 -0.09469 -0.04807 0.06423 -0.00363 1.92305 0.40997 0.29892 0.42279 0.23791 -0.13082 -0.07068 -0.07946 -0.03571 0.03283 0.07100 -0.01283 0.16997 -0.04231 0.19671 -0.14373 -0.00021 0.07865 0.18640 -0.13995 -0.18505 0.02793 -0.12559 0.26952 0.22556 -0.05603 -0.03693 -0.01828 -0.01260 -0.00520 -0.02437 0.00011 -0.00504 -0.01602 0.00050 0.00649 -0.02038 0.01448 0.00383 -0.04547 0.00006 0.00036 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13224 0.85945 0.94055 0.87374 1.00847 1.17873 1.28570 0.16681 0.36340 0.46650 1.13244 0.85927 0.96724 0.84387 1.26336 1.06861 1.08209 0.41523 0.24608 0.40552 1.13242 0.85931 0.95984 0.92217 1.03397 1.11999 1.26791 0.25198 0.37682 0.49010 1.15911 0.83118 0.81444 0.67677 0.94123 0.94680 1.21195 0.08918 0.06298 0.42696 1.16009 0.82988 0.92157 0.78550 0.96550 0.97014 0.87651 0.13894 0.17455 0.23198 1.17426 0.81426 0.73370 0.60956 0.91181 0.79185 0.95522 0.09186 0.07337 0.21306 1.17425 0.81423 0.73119 0.63123 0.83328 0.88590 0.94132 0.06314 0.13596 0.19046 1.17419 0.81417 0.72428 0.65311 0.86592 0.92428 0.91955 0.07312 0.18176 0.18216 1.17418 0.81417 0.72599 0.63291 0.90428 0.89050 0.91858 0.09044 0.13934 0.19862 1.17440 0.81406 0.76987 0.33137 0.87407 0.88975 0.79659 -0.01011 0.06072 0.16420 1.17440 0.81439 0.79563 0.11284 0.85646 0.84769 0.80781 0.05739 0.08156 0.15594 1.17434 0.81426 0.74982 0.56658 0.69408 0.93774 0.98383 0.01413 0.08490 0.19627 1.17419 0.81433 0.72718 0.67056 0.91508 0.88589 0.93564 0.18844 0.14515 0.22808 0.51595 0.23706 0.51899 0.24982 0.51228 0.22309 0.51982 0.26020 0.51348 0.25419 0.51103 0.24366 0.51108 0.23670 0.50924 0.23617 0.51817 0.25979 0.51828 0.26055 0.51191 0.27303 0.51302 0.26134 0.51287 0.26007 0.49468 0.13346 -0.6936 -2.0606 -0.1259 2.1779 -65.8009 -82.9059 -75.5298 -7.7138 0.1330 -0.6109 8.9446 -8.1603 -0.7843 -7.7138 0.1330 -0.6109 -28.6492 -6.5082 1.8832 -17.5776 -6.4211 -19.4683 -4.6218 1.5906 0.5002 -5.0194 -2900.8162 -619.4394 -172.7891 3.8569 99.7222 -8.6751 -6.4831 7.6739 1.1343 -788.0046 -633.9665 -129.0869 14.1620 -1.6225 14.7371 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 0 172.0972 AuxInfo=1/0/N:13,12,8,9,6,7,10,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.2,11.1/rA:27OO1ONN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s7;s5s8s9;s1s2s4;s1;s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356676 0.000000 6.798412 6.655822 0.000000 2.292273 2.355659 4.875154 0.000000 5.975430 6.231850 1.480273 4.124020 0.000000 2.654494 3.696145 4.692661 1.487000 3.583047 0.000000 3.681367 2.852480 4.223462 1.480098 3.781222 2.560994 0.000000 4.185079 4.843802 3.712918 2.490061 2.416472 1.546632 2.755293 0.000000 4.649751 4.092947 2.703693 2.485781 2.521829 2.971402 1.541665 2.586479 0.000000 4.864414 5.001065 2.285485 2.862889 1.313471 2.521526 2.516954 1.515522 1.517446 0.000000 1.411503 1.262677 6.049900 1.379544 5.405623 2.504242 2.463607 3.800098 3.614786 4.183844 0.000000 1.490151 2.746604 8.142674 3.651052 7.407173 4.143346 4.903205 5.674958 5.946867 6.304177 2.442910 0.000000 2.418512 4.240519 8.940679 4.703537 8.076240 4.765219 6.095489 6.297223 7.001512 7.093991 3.722431 1.525833 0.000000 2.572020 4.002941 5.698136 2.132497 4.484760 1.105290 3.314386 2.188623 3.971967 3.474832 2.791037 3.963030 4.395345 0.000000 2.638552 4.019653 4.723293 2.129341 3.676149 1.106077 3.266181 2.188664 3.384997 2.863099 2.818703 4.033553 4.449373 1.776517 0.000000 3.872764 2.351129 4.853179 2.090748 4.665091 3.449040 1.101771 3.840233 2.195831 3.474981 2.485776 4.840631 6.193499 4.145266 4.026780 0.000000 4.258506 3.464167 4.647762 2.131783 4.098472 2.954319 1.109077 2.854580 2.187407 2.865714 3.109604 5.476988 6.645637 3.459483 3.885588 1.781954 0.000000 4.611021 5.047841 4.268861 2.818797 3.054374 2.180326 2.827346 1.108793 2.954126 2.150918 4.109294 6.064621 6.762634 2.464178 3.092593 3.909388 2.483636 0.000000 4.780070 5.782779 3.968996 3.440054 2.508409 2.184455 3.847035 1.102665 3.511620 2.161002 4.654608 6.249065 6.640108 2.566846 2.472316 4.922054 3.935931 1.781204 0.000000 4.673699 4.080075 2.706546 2.838613 2.856547 3.385716 2.192519 3.288691 1.107474 2.149656 3.699549 5.852444 6.892866 4.461188 3.472220 2.481540 3.101889 3.885018 4.091084 0.000000 5.662384 4.819829 2.604792 3.445799 2.828131 3.982287 2.194957 3.356563 1.107042 2.160591 4.525557 6.918079 8.040569 4.920127 4.466802 2.605870 2.482684 3.483108 4.231284 1.764910 0.000000 2.120150 2.638511 8.130258 3.950664 7.575513 4.636209 5.038349 6.124092 5.975626 6.510648 2.672197 1.104900 2.199301 4.688919 4.414514 4.792120 5.760308 6.600022 6.754364 5.698200 6.912376 0.000000 2.119324 2.726241 8.715468 3.974592 7.974762 4.628915 5.088210 6.101593 6.329825 6.785972 2.716087 1.105258 2.198970 4.328137 4.751784 4.931128 5.492430 6.306367 6.756304 6.360040 7.215565 1.788060 0.000000 3.391155 4.872939 9.951146 5.679183 9.138007 5.847503 7.015803 7.385716 7.967846 8.146427 4.578382 2.165496 1.105398 5.474614 5.532690 7.000267 7.567796 7.828693 7.745144 7.809610 8.985570 2.546907 2.545906 0.000000 2.673822 4.695551 9.130117 4.824682 8.122793 4.672423 6.257353 6.142036 7.209382 7.140660 4.022228 2.180450 1.103695 4.065470 4.479796 6.493871 6.655164 6.503035 6.395622 7.253496 8.243680 3.114655 2.549715 1.790944 0.000000 2.673991 4.643695 8.572870 4.804735 7.731324 4.680240 6.216397 6.165141 6.899923 6.879621 3.991868 2.178711 1.103587 4.448898 4.120681 6.387965 6.877856 6.789156 6.394708 6.679712 7.979063 2.547407 3.113288 1.791103 1.790577 0.000000 7.601780 7.599746 0.991353 5.759634 1.944075 5.419074 5.185927 4.353592 3.681145 3.064665 6.944057 8.954998 9.660737 6.382260 5.363966 5.841934 5.570691 4.921143 4.389623 3.650198 3.559371 8.952635 9.574172 10.681357 9.827120 9.222372 0.000000 1.7734720 0.3477898 0.3179125 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 5671 NPrTT= 28756 LenC2= 5199 LenP2D= 17554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.17D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -647.288771511090 -647.252486673137 0.036284837953 -647.475671903093 -0.223185229956 -647.449107896167 0.026564006926 -647.537981175244 -0.088873279077 -647.563186603402 -0.025205428158 -647.563733388234 -0.000546784832 -647.563940646762 -0.000207258528 -647.563952248749 -0.000011601986 -647.563929346531 0.000022902217 -647.563929357459 -0.000000010928 -647.563929489073 -0.000000131613 -647.563929528365 -0.000000039292 -647.563929541551 -0.000000013186 -647.563929542590 -0.000000001039 -647.563929542623 -0.000000000033 -647.563929542625 -0.000000000002 -647.563929543 17 6.454137927353e+02 -3.170489952097e+03 1.049636239200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72871321e-01 -8.10717175e-01 -4.95365969e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014154242 -0.031248997 -0.001375818 0.014260812 0.046339715 0.002256421 -0.025553302 0.028366803 -0.018938314 0.018170760 0.000687573 -0.000790327 0.007647716 -0.035641591 0.015246212 0.010581901 -0.004195808 -0.005021110 0.007588530 0.003560791 0.003708362 -0.008160746 0.007125998 -0.003310685 0.009922169 -0.003511521 0.008962820 0.016120371 0.005368831 0.002856874 -0.041211466 -0.019272141 0.002537089 0.024987837 0.004448626 -0.002019324 -0.006562959 -0.008051235 -0.000087803 0.004301559 -0.002656370 0.001316774 -0.001888994 -0.009199959 -0.006392664 0.005395923 0.002812495 -0.001054275 -0.006656799 0.005613940 0.007547744 0.002755792 -0.001089069 0.008667535 -0.000586346 -0.005240630 0.000712041 -0.000750821 0.003968914 -0.007713812 -0.006771138 0.001624458 -0.002626092 0.000671392 0.007682144 -0.002608992 0.001580274 0.007145604 0.003661902 0.006143453 0.002341867 -0.000490010 0.000976158 -0.003692960 0.005627384 -0.000452648 -0.002520208 -0.006193768 -0.018355186 -0.000767267 -0.004478164 0.046339715 0.012235893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.580183425423 -647.580198527772 -0.000015102349 -647.580197780422 0.000000747350 -647.580198690816 -0.000000910394 -647.580198699905 -0.000000009089 -647.580198705500 -0.000000005594 -647.580198705809 -0.000000000309 -647.580198705822 -0.000000000013 -647.580198705842 -0.000000000020 -647.580198706 9 6.445725642526e+02 -3.152979660773e+03 1.041476943780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 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 -18.796085 -18.791069 -18.733459 -14.046630 -14.032436 -10.031133 -9.949563 -9.948272 -9.942673 -9.939036 -9.920398 -9.912955 -9.892207 -0.995625 -0.973122 -0.913322 -0.865669 -0.804963 -0.714592 -0.706552 -0.687033 -0.604166 -0.596417 -0.556347 -0.516418 -0.487745 -0.480975 -0.453169 -0.437676 -0.428204 -0.417774 -0.396038 -0.388842 -0.380134 -0.373746 -0.358069 -0.356695 -0.352599 -0.342686 -0.338487 -0.330047 -0.323145 -0.314871 -0.309035 -0.294927 -0.240496 -0.231124 -0.218145 -0.214476 -0.201339 -0.042311 0.001492 0.016592 0.054288 0.070876 0.073047 0.092151 0.095976 0.112073 0.118473 0.124374 0.127723 0.134557 0.145936 0.149066 0.155118 0.166639 0.167899 0.171914 0.181451 0.190124 0.194195 0.198829 0.209095 0.220785 0.231785 0.244913 0.246482 0.261024 0.268828 0.274058 0.288338 0.288598 0.302546 0.311051 0.314168 0.332813 0.346192 0.368311 0.379060 0.389657 0.397263 0.411848 0.430767 0.437621 0.452683 0.466560 0.476958 0.489134 0.500207 0.505855 0.544731 0.566526 0.583771 0.598541 0.605994 0.619280 0.669208 0.687312 0.710036 0.724042 0.767904 0.787373 0.801244 0.831407 0.835194 0.851771 0.864842 0.872408 0.906509 0.921862 0.927264 0.951067 0.987164 1.002567 1.006394 1.047962 1.067103 1.083853 1.085384 1.105756 1.107991 1.133556 1.152295 1.187279 1.235599 1.275384 1.291252 1.321551 1.363203 1.413868 1.542527 1.588770 1.675921 1.746673 22.370425 22.446050 22.498083 22.566251 22.574682 22.621355 22.631054 22.669190 31.483835 31.509776 41.434274 41.524738 41.565785 29.118796 29.116214 29.117768 22.047953 22.046423 15.959041 15.959991 15.954700 15.958859 15.958244 15.956043 15.956079 15.956625 2.397401 2.474562 2.736007 1.952274 2.110885 1.628491 1.520946 1.595709 1.533892 1.699178 1.597277 1.487975 1.638480 1.566207 1.120293 1.485806 1.204704 1.392984 1.948035 1.501483 1.316121 1.596561 1.406806 1.347346 1.532871 1.362710 1.404931 1.411224 1.421238 1.572175 1.374581 2.068182 2.247447 2.113510 2.289811 2.184950 1.936494 1.871215 2.357288 2.628065 2.197441 1.737616 1.316732 1.395424 1.504460 1.189274 1.178984 1.425340 1.226413 1.361939 1.639851 1.325727 1.249098 1.094815 1.149149 1.491619 1.388934 1.402566 1.234988 1.374068 1.865106 1.112301 1.385730 1.426938 1.773715 1.521891 1.474878 1.414789 1.429356 1.897947 1.792608 1.695414 1.348189 1.945148 1.570133 2.662888 1.724822 1.487751 1.931077 2.454619 2.471259 2.034481 2.235713 2.207531 2.017572 2.399752 2.154172 3.148804 2.277227 2.391505 2.192584 2.221061 2.356080 2.187169 2.457575 2.269493 2.152286 2.470385 2.477065 2.526562 2.526477 2.661951 2.712227 2.844465 3.241839 3.028956 2.897554 3.023581 2.976358 3.000119 2.867295 3.054685 2.848482 2.690748 2.482852 2.601129 2.626272 2.591276 2.615082 2.745552 2.737578 2.762066 2.668207 2.747094 2.824282 3.319429 3.564193 3.918152 4.235084 3.953693 5.106727 5.366260 57.395276 57.419173 57.405429 57.401370 57.402314 57.381739 57.391916 57.375187 80.064105 80.072727 105.853238 105.848513 105.842135 6.445725642526D+02 PT1755.800S 2017-07-29T07:32:34.000+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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.275573 -0.283693 -0.414526 -0.160601 -0.054653 -0.368951 -0.400968 -0.512551 -0.488997 0.135078 0.295871 -0.215950 -0.684541 0.246988 0.231191 0.264625 0.219973 0.232321 0.245310 0.252217 0.254590 0.222045 0.221168 0.215065 0.225648 0.227060 0.371856 0.00000 -10.03113 -9.94956 -9.94827 -9.94267 -9.93904 -9.92040 -9.91296 -9.89221 -0.99562 -0.97312 -0.91332 -0.86567 -0.80496 -0.71459 -0.70655 -0.68703 -0.60417 -0.59642 -0.55635 -0.51642 -0.48774 -0.48098 -0.45317 -0.43768 -0.42820 -0.41777 -0.39604 -0.38884 -0.38013 -0.37375 -0.35807 -0.35669 -0.35260 -0.34269 -0.33849 -0.33005 -0.32314 -0.31487 -0.30904 -0.29493 -0.24050 -0.23112 -0.21814 -0.21448 -0.20134 -0.04231 0.00149 0.01659 0.05429 0.07088 0.07305 0.09215 0.09598 0.11207 0.11847 0.12437 0.12772 0.13456 0.14594 0.14907 0.15512 0.16664 0.16790 0.17191 0.18145 0.19012 0.19420 0.19883 0.20910 0.22079 0.23179 0.24491 0.24648 0.26102 0.26883 0.27406 0.28834 0.28860 0.30255 0.31105 0.31417 0.33281 0.34619 0.36831 0.37906 0.38966 0.39726 0.41185 0.43077 0.43762 0.45268 0.46656 0.47696 0.48913 0.50021 0.50585 0.54473 0.56653 0.58377 0.59854 0.60599 0.61928 0.66921 0.68731 0.71004 0.72404 0.76790 0.78737 0.80124 0.83141 0.83519 0.85177 0.86484 0.87241 0.90651 0.92186 0.92726 0.95107 0.98716 1.00257 1.00639 1.04796 1.06710 1.08385 1.08538 1.10576 1.10799 1.13356 1.15230 1.18728 1.23560 1.27538 1.29125 1.32155 1.36320 1.41387 1.54253 1.58877 1.67592 1.74667 22.37043 22.44605 22.49808 22.56625 22.57468 22.62135 22.63105 22.66919 31.48383 31.50978 41.43427 41.52474 41.56579 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 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 -18.79608 -18.79107 -18.73346 -14.04663 -14.03244 -10.03113 -9.94956 -9.94827 -9.94267 -9.93904 -9.92040 -9.91296 -9.89221 -0.99562 -0.97312 -0.91332 -0.86567 -0.80496 -0.71459 -0.70655 -0.68703 -0.60417 -0.59642 -0.55635 -0.51642 -0.48774 -0.48098 -0.45317 -0.43768 -0.42820 -0.41777 -0.39604 -0.38884 -0.38013 -0.37375 -0.35807 -0.35669 -0.35260 -0.34269 -0.33849 -0.33005 -0.32314 -0.31487 -0.30904 -0.29493 -0.24050 -0.23112 -0.21814 -0.21448 -0.20134 -0.04231 0.00149 0.01659 0.05429 0.07088 0.07305 0.09215 0.09598 0.11207 0.11847 0.12437 0.12772 0.13456 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-0.17501 -0.12869 -0.11482 0.08364 0.03962 0.22005 1.91084 0.16831 -0.31449 0.00974 0.22053 0.11244 0.12585 0.06404 -0.03109 0.01227 0.00696 -0.03206 -0.00995 -0.13929 0.13487 0.19528 -0.06872 -0.32327 0.20655 0.03271 -0.00630 -0.16519 -0.23469 0.13081 -0.06816 0.01027 0.00362 -0.03627 -0.01010 -0.02516 -0.00282 -0.00365 -0.02036 0.00060 0.00038 -0.01216 0.01316 0.00012 -0.05160 -0.00095 0.00204 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85932 0.94691 0.90367 1.00174 1.14478 1.27320 0.21091 0.36280 0.47155 1.13251 0.85921 0.97013 0.85931 1.24577 1.04665 1.09310 0.42222 0.25934 0.41806 1.13253 0.85927 0.96354 0.93820 1.08015 1.10421 1.19022 0.32844 0.39227 0.44955 1.15914 0.83116 0.81681 0.67950 0.95630 0.94278 1.19283 0.10293 0.07396 0.40627 1.16028 0.82972 0.93228 0.81903 0.91434 0.98840 0.84148 0.16370 0.22552 0.20184 1.17432 0.81427 0.73408 0.61795 0.88975 0.77624 0.96360 0.07692 0.07079 0.22459 1.17429 0.81423 0.72919 0.65341 0.83309 0.87624 0.93077 0.07209 0.13427 0.18695 1.17423 0.81417 0.72154 0.68522 0.85667 0.92582 0.90622 0.08123 0.19856 0.17160 1.17423 0.81420 0.72551 0.63621 0.89538 0.87352 0.92195 0.09629 0.12941 0.18881 1.17446 0.81405 0.77327 0.33557 0.84212 0.89231 0.80155 0.03180 0.05351 0.10856 1.17449 0.81439 0.79726 0.13408 0.84613 0.83614 0.79548 0.06049 0.07255 0.16106 1.17444 0.81423 0.75051 0.59166 0.68032 0.92920 0.96322 0.03077 0.08307 0.19083 1.17422 0.81436 0.72623 0.68122 0.91103 0.87693 0.93076 0.19232 0.14050 0.22771 0.51358 0.24467 0.51309 0.24431 0.50713 0.22077 0.51463 0.26952 0.50907 0.26817 0.50821 0.23823 0.50502 0.23950 0.50459 0.25165 0.51311 0.25983 0.51384 0.26280 0.50748 0.28153 0.50911 0.26442 0.50897 0.26350 0.48599 0.14647 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.307261 -0.306304 -0.438376 -0.161673 -0.076582 -0.342504 -0.404534 -0.535266 -0.455511 0.172803 0.307937 -0.208232 -0.675284 0.241749 0.242592 0.272107 0.215845 0.222755 0.253557 0.255476 0.243755 0.227059 0.223352 0.210996 0.226470 0.227528 0.367545 0.00000 -1.74694282e-01 -8.33111746e-01 1.82523473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4440 -2.1176 0.4639 2.2128 -68.5634 -82.7203 -74.0697 -6.7771 -0.3124 0.3931 6.5544 -7.6025 1.0481 -6.7771 -0.3124 0.3931 -6.8353 -5.4750 5.8515 -19.9943 -14.9943 -27.3236 -13.4199 -0.2879 5.0914 -6.2384 -2932.1367 -654.7503 -266.7057 42.6369 126.0257 -22.9041 -18.8362 4.8613 -9.6183 -749.9096 -567.5297 -147.5367 31.3539 -8.0902 20.9494 0 -647.5801987 6.48E-9 3.06E-5 4.87301,-5.6522507,0.7792407,-5.0385824,-0.2322553,0.292267 C01 [X(C8H14N2O3)] -0.1746943 -0.8331117 0.1825235 @ -0.000045546 0.000015265 0.000016838 -0.000065234 -0.000110094 0.000008547 -0.000033084 0.000053636 -0.000053779 -0.000005174 -0.000009804 0.000051036 0.000028472 -0.000038087 0.000048810 -0.000031756 0.000016094 0.000004741 -0.000010776 -0.000011188 -0.000035119 0.000021023 -0.000012291 -0.000001596 0.000014058 0.000046476 0.000012361 -0.000026100 -0.000054104 -0.000009767 0.000117559 0.000119257 -0.000031726 0.000024629 0.000018824 -0.000015070 0.000021557 0.000024458 -0.000003216 0.000006892 -0.000004660 -0.000006250 -0.000002563 -0.000009034 -0.000008083 -0.000005694 0.000010726 0.000008481 0.000000630 -0.000004674 0.000006501 -0.000010742 0.000006926 -0.000003965 0.000003707 -0.000002633 -0.000001262 -0.000002635 -0.000014260 -0.000004505 0.000007669 0.000004476 0.000010097 -0.000000109 -0.000004273 -0.000000801 0.000002324 -0.000011000 0.000006567 -0.000000902 -0.000001499 -0.000000671 -0.000003092 -0.000010174 0.000000009 -0.000003672 -0.000009165 -0.000001519 -0.000001441 -0.000009198 0.000003338 172.0972 AuxInfo=1/0/N:13,12,8,9,6,7,10,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.2,11.1/rA:27OO1ONN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s7;s5s8s9;s1s2s4;s1;s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000103837 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:13,12,8,9,6,7,10,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.2,11.1/rA:27OO1ONN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s7;s5s8s9;s1s2s4;s1;s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19223.inp" -scrdir="/scratch/" chk=000103837-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 000103837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000053 0.107292 0.033280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.160099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.3499889017 158 368 158 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:13,12,8,9,6,7,10,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.2,11.1/rA:27OO1ONN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s7;s5s8s9;s1s2s4;s1;s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356676 0.000000 6.798413 6.655822 0.000000 2.292273 2.355659 4.875155 0.000000 5.975430 6.231850 1.480273 4.124020 0.000000 2.654495 3.696145 4.692661 1.487000 3.583047 0.000000 3.681367 2.852479 4.223462 1.480098 3.781222 2.560993 0.000000 4.185078 4.843802 3.712918 2.490060 2.416472 1.546632 2.755293 0.000000 4.649751 4.092946 2.703694 2.485781 2.521828 2.971401 1.541664 2.586478 0.000000 4.864414 5.001065 2.285485 2.862889 1.313471 2.521526 2.516953 1.515522 1.517445 0.000000 1.411503 1.262677 6.049900 1.379544 5.405623 2.504242 2.463607 3.800097 3.614786 4.183844 0.000000 1.490151 2.746605 8.142675 3.651052 7.407173 4.143347 4.903205 5.674958 5.946867 6.304177 2.442910 0.000000 2.418512 4.240520 8.940679 4.703536 8.076240 4.765220 6.095489 6.297223 7.001512 7.093991 3.722431 1.525833 0.000000 2.572021 4.002940 5.698137 2.132496 4.484760 1.105290 3.314385 2.188622 3.971967 3.474832 2.791036 3.963030 4.395345 0.000000 2.638552 4.019653 4.723294 2.129340 3.676149 1.106077 3.266180 2.188664 3.384996 2.863099 2.818702 4.033553 4.449373 1.776517 0.000000 3.872764 2.351128 4.853180 2.090748 4.665091 3.449040 1.101771 3.840233 2.195831 3.474981 2.485776 4.840631 6.193499 4.145265 4.026780 0.000000 4.258506 3.464166 4.647762 2.131783 4.098472 2.954319 1.109077 2.854581 2.187406 2.865714 3.109604 5.476989 6.645637 3.459483 3.885588 1.781954 0.000000 4.611022 5.047841 4.268861 2.818796 3.054374 2.180326 2.827346 1.108793 2.954125 2.150918 4.109293 6.064621 6.762634 2.464178 3.092593 3.909388 2.483636 0.000000 4.780070 5.782779 3.968995 3.440053 2.508409 2.184455 3.847035 1.102665 3.511619 2.161002 4.654608 6.249065 6.640109 2.566847 2.472316 4.922053 3.935930 1.781203 0.000000 4.673699 4.080074 2.706546 2.838613 2.856547 3.385716 2.192519 3.288691 1.107475 2.149656 3.699549 5.852444 6.892866 4.461188 3.472220 2.481540 3.101889 3.885018 4.091084 0.000000 5.662384 4.819828 2.604792 3.445799 2.828131 3.982287 2.194957 3.356563 1.107042 2.160591 4.525557 6.918079 8.040569 4.920127 4.466802 2.605870 2.482684 3.483108 4.231284 1.764910 0.000000 2.120150 2.638512 8.130258 3.950664 7.575513 4.636209 5.038349 6.124091 5.975626 6.510648 2.672197 1.104900 2.199302 4.688919 4.414514 4.792120 5.760308 6.600022 6.754364 5.698200 6.912376 0.000000 2.119324 2.726241 8.715468 3.974592 7.974762 4.628915 5.088210 6.101592 6.329824 6.785971 2.716087 1.105258 2.198970 4.328136 4.751783 4.931128 5.492430 6.306366 6.756303 6.360039 7.215564 1.788060 0.000000 3.391155 4.872939 9.951146 5.679183 9.138007 5.847503 7.015803 7.385715 7.967845 8.146426 4.578382 2.165496 1.105397 5.474613 5.532690 7.000267 7.567796 7.828693 7.745144 7.809609 8.985569 2.546908 2.545906 0.000000 2.673822 4.695551 9.130117 4.824682 8.122793 4.672423 6.257353 6.142035 7.209381 7.140659 4.022228 2.180450 1.103695 4.065470 4.479795 6.493870 6.655165 6.503035 6.395622 7.253496 8.243679 3.114655 2.549715 1.790944 0.000000 2.673991 4.643696 8.572870 4.804735 7.731324 4.680241 6.216397 6.165141 6.899923 6.879621 3.991868 2.178711 1.103588 4.448898 4.120681 6.387965 6.877857 6.789156 6.394708 6.679712 7.979063 2.547408 3.113289 1.791102 1.790577 0.000000 7.601780 7.599746 0.991353 5.759634 1.944075 5.419073 5.185927 4.353592 3.681145 3.064665 6.944057 8.954998 9.660737 6.382260 5.363966 5.841934 5.570690 4.921142 4.389622 3.650199 3.559371 8.952634 9.574171 10.681356 9.827120 9.222372 0.000000 C8H14N2O3 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 0 172.0972 AuxInfo=1/0/N:13,12,8,9,6,7,10,11,5,4,2,3,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.2,11.1/rA:27OO1ONN2CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s7;s5s8s9;s1s2s4;s1;s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7734722 0.3477898 0.3179125 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= 5671 NPrTT= 28756 LenC2= 5199 LenP2D= 17554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.17D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -647.314821036087 -647.232094372438 0.082726663649 -647.481416497169 -0.249322124731 -647.458768221374 0.022648275795 -647.540484460637 -0.081716239264 -647.579539329402 -0.039054868765 -647.580088710731 -0.000549381329 -647.580339303670 -0.000250592938 -647.580361016969 -0.000021713299 -647.580363063844 -0.000002046875 -647.580185121533 0.000177942311 -647.580184913040 0.000000208494 -647.580185328347 -0.000000415308 -647.580185382175 -0.000000053828 -647.580185396384 -0.000000014209 -647.580185396641 -0.000000000257 -647.580185396697 -0.000000000056 -647.580185396703 -0.000000000006 -647.580185397 18 6.445725728223e+02 -3.152979819350e+03 1.041477072230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.72D+02 6.16D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 6.43D+01 2.84D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 1.74D-01 7.66D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 1.04D-04 8.91D-04. 45 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 8.58D-09 1.14D-05. 4 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 1.15D-12 1.08D-07. 1 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 2.88D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.280 2.958 103.035 6.291 -2.508 83.368 218.228 16.906 185.737 18.053 -7.648 141.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1003.100S 2017-07-29T07:37:07.000+02:00 -18.79609 -18.79107 -18.73346 -14.04663 -14.03244 -10.03113 -9.94956 -9.94827 -9.94267 -9.93903 -9.92040 -9.91295 -9.89221 -0.99562 -0.97312 -0.91332 -0.86567 -0.80496 -0.71459 -0.70655 -0.68703 -0.60416 -0.59642 -0.55635 -0.51642 -0.48774 -0.48098 -0.45317 -0.43767 -0.42820 -0.41777 -0.39604 -0.38884 -0.38013 -0.37375 -0.35807 -0.35669 -0.35260 -0.34269 -0.33849 -0.33005 -0.32314 -0.31487 -0.30904 -0.29493 -0.24049 -0.23112 -0.21814 -0.21448 -0.20134 -0.04231 0.00149 0.01659 0.05429 0.07087 0.07304 0.09215 0.09598 0.11207 0.11848 0.12437 0.12772 0.13456 0.14594 0.14907 0.15512 0.16664 0.16790 0.17192 0.18145 0.19013 0.19420 0.19883 0.20910 0.22079 0.23178 0.24493 0.24649 0.26103 0.26882 0.27406 0.28834 0.28860 0.30256 0.31106 0.31416 0.33281 0.34620 0.36830 0.37906 0.38965 0.39727 0.41185 0.43076 0.43763 0.45268 0.46656 0.47698 0.48913 0.50022 0.50586 0.54474 0.56652 0.58377 0.59853 0.60599 0.61928 0.66920 0.68731 0.71003 0.72402 0.76790 0.78738 0.80124 0.83139 0.83520 0.85178 0.86483 0.87241 0.90651 0.92186 0.92727 0.95107 0.98717 1.00257 1.00640 1.04796 1.06711 1.08386 1.08538 1.10575 1.10800 1.13357 1.15230 1.18728 1.23561 1.27539 1.29125 1.32155 1.36321 1.41388 1.54253 1.58877 1.67593 1.74668 22.37043 22.44605 22.49808 22.56625 22.57468 22.62136 22.63105 22.66919 31.48384 31.50977 41.43428 41.52474 41.56579 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.307272 -0.306337 -0.438393 -0.161794 -0.076558 -0.342428 -0.404465 -0.535290 -0.455486 0.172781 0.307957 -0.208165 -0.675261 0.241751 0.242587 0.272122 0.215831 0.222755 0.253568 0.255467 0.243749 0.227034 0.223339 0.210985 0.226453 0.227517 0.367551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.307272 -0.306337 -0.070842 -0.161794 -0.076558 0.141910 0.083488 -0.058967 0.043730 0.172781 0.307957 0.242208 -0.010305 0.00000 -1.59243520e-01 -8.19032336e-01 2.48675968e-01 1.50280459e+02 2.95790895e+00 1.03034582e+02 6.29127586e+00 -2.50779871e+00 8.33683417e+01 -20.3091 -4.1439 -0.0005 -0.0004 -0.0003 3.3331 21.9430 27.1885 87.6653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6765 27.1303 87.5772 90.3632 112.5113 139.2437 182.2792 206.6464 248.0984 252.6652 290.6689 307.1263 333.5944 353.4813 405.0372 455.8569 465.9850 533.1277 540.1413 588.5271 633.0990 696.8035 752.1051 763.0748 799.2075 833.0508 843.1353 867.4592 955.5015 965.4422 983.4302 1020.8940 1036.0320 1060.5456 1079.3357 1111.1068 1138.8649 1159.0203 1176.7562 1198.2043 1213.8091 1238.1158 1247.4121 1265.2558 1291.1746 1310.3708 1329.6337 1342.7095 1357.5503 1367.0350 1390.1431 1399.7933 1434.8965 1455.8171 1462.2387 1476.4573 1490.7806 1491.7738 1493.9034 1622.8268 1639.7791 2969.8156 2982.8803 2992.1629 2993.6076 2994.2282 3008.4034 3042.7515 3046.0062 3065.8102 3083.3344 3089.9772 3090.8697 3104.7117 3570.2479 2.3884 3.9488 3.0012 4.4389 4.1839 2.9475 2.8803 4.5577 1.2131 4.0553 5.1912 3.1170 2.5849 4.0454 1.3633 3.0277 2.1686 4.1851 3.8503 4.8226 2.1321 10.9654 4.1648 4.8256 1.0963 2.0312 2.2674 5.9979 2.3699 2.1646 2.1570 1.8898 2.4084 2.3995 2.7243 2.1967 1.4633 2.0232 1.3842 1.5103 1.2905 1.4750 1.1354 1.9917 1.7488 1.5354 1.3949 1.6126 1.4382 1.4331 1.7710 1.6230 1.0903 1.0870 1.0411 1.0529 1.0776 1.0823 1.0787 7.7383 10.4091 1.0707 1.0684 1.0610 1.0390 1.0557 1.0581 1.0991 1.1033 1.1065 1.0947 1.0939 1.0985 1.1027 1.0675 0.0004 0.0017 0.0136 0.0214 0.0312 0.0337 0.0564 0.1147 0.0440 0.1525 0.2584 0.1732 0.1695 0.2978 0.1318 0.3707 0.2774 0.7008 0.6619 0.9842 0.5035 3.1369 1.3880 1.6555 0.4126 0.8305 0.9497 2.6592 1.2748 1.1887 1.2291 1.1604 1.5231 1.5901 1.8699 1.5978 1.1183 1.6013 1.1293 1.2776 1.1202 1.3322 1.0410 1.8786 1.7178 1.5533 1.4529 1.7129 1.5617 1.5779 2.0165 1.8737 1.3226 1.3573 1.3116 1.3523 1.4111 1.4191 1.4184 12.0072 16.4905 5.5636 5.6008 5.5967 5.4861 5.5765 5.6424 5.9953 6.0312 6.1274 6.1319 6.1539 6.1831 6.2624 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