Gaussian 09 GINC-KIMIK2072 CBGUSER 000213500 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 1 1 AuxInfo=1/0/N:11,13,14,9,10,12,15,6,7,4,8,5,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1/rA:26O1NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s3s5;s6;s7;s9s10;s8;s12;s13;s3s14;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15494.inp" -scrdir="/scratch/" chk=000213500.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213500 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 (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 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 5 4 6 7 8 15 5 16 17 8 9 18 10 19 12 11 20 11 21 22 13 23 14 24 15 25 26 1.207 1.4818 1.3766 1.3815 1.3715 1.3459 1.5442 1.1256 1.1234 1.4892 1.3988 1.1084 1.3932 1.1033 1.3991 1.3966 1.0999 1.4029 1.0994 1.0988 1.4074 1.0943 1.3895 1.0944 1.4176 1.0931 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 8 2 2 2 5 5 16 1 1 4 2 2 9 2 2 10 3 3 5 6 6 11 7 7 11 9 9 10 8 8 13 12 12 14 13 13 15 3 3 14 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 15 5 16 17 16 17 17 4 8 8 9 18 18 10 19 19 5 12 12 11 20 20 11 21 21 10 22 22 13 23 23 14 24 24 15 25 25 14 26 26 120.1503 119.3797 120.464 117.8603 112.7856 111.3313 110.8451 109.5592 108.352 103.5307 120.026 124.4829 115.4665 120.106 118.574 121.3002 120.1674 118.5647 121.2678 116.3059 123.2259 120.4682 120.1591 119.0816 120.7586 120.0987 119.4472 120.4538 119.0031 120.6306 120.3662 118.0808 120.8925 121.0267 119.379 119.8444 120.7767 118.9919 121.1175 119.8906 122.4618 116.5842 120.954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 15 15 8 8 2 2 16 16 17 17 1 1 4 4 2 2 18 18 2 2 19 19 3 3 5 5 6 6 20 20 7 7 21 21 8 8 23 23 12 12 24 24 13 13 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 5 16 17 5 16 17 9 18 9 18 10 19 10 19 5 12 14 26 1 8 1 8 1 8 3 12 3 12 11 20 11 20 11 21 11 21 13 23 13 23 10 22 10 22 9 22 9 22 14 24 14 24 15 25 15 25 3 26 3 26 52.0519 175.6845 -69.6412 -127.0582 -3.4256 111.2487 -179.48 -1.0742 -0.3796 178.0262 179.6167 -0.4727 0.5094 -179.58 179.7643 -0.2063 0.0807 -179.9397 -17.7631 163.9624 -142.3707 39.3547 105.3293 -72.9452 177.1988 -2.8297 -4.6136 175.3579 0.0896 179.7878 -178.2719 1.4263 -0.3482 179.8563 179.7437 -0.0519 0.1757 -179.7728 -179.7938 0.2577 0.0678 179.9452 -179.6253 0.2522 0.0608 -179.817 179.8542 -0.0236 -0.0172 179.9938 179.9312 -0.0578 -0.0979 179.9552 179.8909 -0.056 0.0683 -179.9105 -179.9841 0.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5695 LenP2D= 19311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.59D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00525 0.00798 0.01604 0.01730 0.01978 0.01994 0.02038 0.02055 0.02060 0.02074 0.02087 0.02098 0.02108 0.02111 0.02128 0.02134 0.02202 0.02226 0.02451 0.03453 0.05204 0.06153 0.08946 0.13493 0.15617 0.15837 0.15992 0.16000 0.16001 0.16002 0.16009 0.16039 0.16113 0.21858 0.22002 0.22042 0.22477 0.23027 0.23484 0.24051 0.24439 0.24804 0.26087 0.28227 0.30375 0.31341 0.31677 0.33087 0.33510 0.33675 0.33727 0.33798 0.34231 0.34306 0.34332 0.34458 0.35141 0.36982 0.40674 0.42193 0.42751 0.43978 0.44985 0.45638 0.45842 0.47099 0.48378 0.49467 0.51486 0.54324 0.79750 RFO step: Lambda=-4.63216398D-08. 1 2 0.00086943 0.00000040 0.00000022 0.00000015 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 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 2.37849 2.80659 2.60310 2.60422 2.59661 2.56677 2.94797 2.07841 2.08800 2.81138 2.65145 2.06001 2.64504 2.06304 2.67810 2.66880 2.06377 2.67647 2.06394 2.06659 2.66849 2.06726 2.67236 2.06720 2.68252 2.06710 2.06823 2.07568 2.09502 2.10943 2.05218 1.93010 1.93728 1.92102 1.91976 1.89447 1.85948 2.11074 2.16678 2.00524 2.10062 2.04031 2.14219 2.10356 2.03731 2.14230 2.01779 2.15768 2.10767 2.08702 2.07614 2.12002 2.08501 2.07842 2.11975 2.08046 2.10232 2.10041 2.06056 2.08986 2.13276 2.07438 2.10371 2.10509 2.08021 2.11280 2.09018 2.14133 2.03122 2.11063 1.11929 -3.02812 -0.97385 -1.93916 0.19662 2.25089 -3.08436 0.06942 -0.02662 3.12715 3.08031 -0.06723 0.02350 -3.12404 3.13054 -0.00127 0.00615 -3.13895 -0.28106 2.89067 -2.42705 0.74467 1.82795 -1.28351 3.13693 -0.01413 -0.03589 3.09623 0.01542 -3.13180 -3.13909 -0.00312 -0.00918 3.13361 3.13873 -0.00167 -0.00438 3.13552 -3.13571 0.00419 -0.00140 3.14004 -3.13722 0.00422 -0.00168 3.14007 3.13869 -0.00275 0.00517 -3.13796 -3.13469 0.00536 -0.00070 -3.14058 -3.14075 0.00255 -0.00524 3.14001 3.13466 -0.00327 0.00008 -0.00004 0.00000 0.00003 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00009 -0.00003 0.00009 -0.00021 -0.00009 0.00016 0.00009 -0.00003 -0.00007 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00020 -0.00003 0.00020 0.00006 -0.00017 0.00007 -0.00014 -0.00009 0.00000 0.00004 0.00014 0.00020 0.00000 0.00006 0.00015 0.00006 -0.00006 -0.00006 -0.00027 -0.00013 -0.00014 -0.00001 -0.00016 -0.00003 -0.00025 -0.00016 -0.00038 -0.00029 0.00000 0.00001 -0.00005 -0.00004 0.00002 0.00001 -0.00006 -0.00006 -0.00001 0.00004 -0.00010 -0.00005 0.00002 -0.00003 0.00001 -0.00005 -0.00002 0.00003 -0.00002 0.00003 -0.00004 0.00001 -0.00009 -0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00015 0.00002 0.00006 -0.00006 0.00001 -0.00003 0.00010 -0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00008 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00017 -0.00003 -0.00015 -0.00010 0.00014 -0.00009 -0.00006 0.00016 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00011 -0.00001 -0.00010 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00001 0.00015 0.00005 0.00031 0.00021 0.00011 0.00037 0.00004 0.00000 -0.00002 -0.00006 -0.00004 -0.00010 0.00002 -0.00004 0.00018 0.00003 -0.00040 0.00047 -0.00035 -0.00063 -0.00044 -0.00072 -0.00047 -0.00075 -0.00075 -0.00060 -0.00046 -0.00031 0.00004 0.00003 0.00008 0.00007 -0.00002 -0.00011 0.00004 -0.00005 0.00025 0.00007 0.00009 -0.00009 -0.00005 0.00016 -0.00004 0.00017 0.00004 -0.00016 0.00012 -0.00008 -0.00016 -0.00031 0.00002 -0.00013 -0.00018 -0.00015 -0.00003 0.00000 0.00048 -0.00043 0.00045 -0.00045 0.00011 -0.00018 0.00002 0.00009 -0.00010 0.00000 -0.00004 0.00008 -0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00003 -0.00001 -0.00008 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00001 0.00006 0.00013 0.00006 -0.00036 -0.00020 0.00030 0.00000 -0.00009 0.00009 0.00000 -0.00002 0.00002 -0.00003 -0.00006 0.00009 0.00012 0.00003 -0.00015 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00035 0.00002 0.00051 0.00027 -0.00005 0.00044 -0.00010 -0.00010 -0.00003 -0.00002 0.00009 0.00011 0.00001 0.00002 0.00033 0.00009 -0.00046 0.00041 -0.00062 -0.00077 -0.00058 -0.00073 -0.00063 -0.00078 -0.00100 -0.00076 -0.00084 -0.00061 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00009 -0.00002 -0.00010 0.00024 0.00011 -0.00001 -0.00014 -0.00003 0.00012 -0.00003 0.00012 0.00002 -0.00013 0.00011 -0.00005 -0.00020 -0.00029 -0.00007 -0.00016 -0.00015 -0.00012 -0.00005 -0.00003 0.00050 -0.00041 0.00047 -0.00044 2.37861 2.80642 2.60311 2.60431 2.59651 2.56676 2.94793 2.07849 2.08799 2.81138 2.65144 2.06005 2.64498 2.06307 2.67809 2.66871 2.06380 2.67645 2.06397 2.06660 2.66848 2.06725 2.67234 2.06719 2.68249 2.06709 2.06826 2.07573 2.09500 2.10941 2.05217 1.93016 1.93741 1.92108 1.91941 1.89428 1.85978 2.11074 2.16669 2.00533 2.10062 2.04028 2.14222 2.10353 2.03724 2.14239 2.01791 2.15771 2.10752 2.08703 2.07611 2.12003 2.08505 2.07842 2.11972 2.08046 2.10232 2.10040 2.06056 2.08988 2.13275 2.07437 2.10369 2.10513 2.08022 2.11284 2.09012 2.14133 2.03125 2.11060 1.11964 -3.02809 -0.97334 -1.93888 0.19657 2.25133 -3.08446 0.06932 -0.02665 3.12713 3.08041 -0.06712 0.02351 -3.12401 3.13087 -0.00118 0.00568 -3.13854 -0.28168 2.88990 -2.42763 0.74395 1.82731 -1.28429 3.13594 -0.01489 -0.03673 3.09562 0.01545 -3.13177 -3.13906 -0.00309 -0.00919 3.13351 3.13871 -0.00178 -0.00414 3.13564 -3.13573 0.00405 -0.00144 3.14016 -3.13725 0.00434 -0.00166 3.13993 3.13880 -0.00280 0.00497 -3.13826 -3.13476 0.00520 -0.00085 -3.14070 -3.14081 0.00253 -0.00474 3.13960 3.13513 -0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.003689 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.080197e-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 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 5 4 6 7 8 15 5 16 17 8 9 18 10 19 12 11 20 11 21 22 13 23 14 24 15 25 26 1.2586 1.4852 1.3775 1.3781 1.3741 1.3583 1.56 1.0998 1.1049 1.4877 1.4031 1.0901 1.3997 1.0917 1.4172 1.4123 1.0921 1.4163 1.0922 1.0936 1.4121 1.0939 1.4142 1.0939 1.4195 1.0939 1.0945 -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|-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 4 4 6 8 2 2 2 5 5 16 1 1 4 2 2 9 2 2 10 3 3 5 6 6 11 7 7 11 9 9 10 8 8 13 12 12 14 13 13 15 3 3 14 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 15 5 16 17 16 17 17 4 8 8 9 18 18 10 19 19 5 12 12 11 20 20 11 21 21 10 22 22 13 23 23 14 24 24 15 25 25 14 26 26 118.9277 120.036 120.8614 117.581 110.5867 110.998 110.0665 109.9943 108.5453 106.5404 120.9365 124.1474 114.8916 120.3566 116.9009 122.7385 120.5253 116.7291 122.7446 115.611 123.626 120.7606 119.5772 118.9538 121.4682 119.4623 119.0847 121.453 119.2015 120.4539 120.3447 118.0616 119.7401 122.1983 118.8535 120.5339 120.6126 119.1873 121.0543 119.7583 122.6893 116.3801 120.9304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 15 15 8 8 2 2 16 16 17 17 1 1 4 4 2 2 18 18 2 2 19 19 3 3 5 5 6 6 20 20 7 7 21 21 8 8 23 23 12 12 24 24 13 13 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 5 16 17 5 16 17 9 18 9 18 10 19 10 19 5 12 14 26 1 8 1 8 1 8 3 12 3 12 11 20 11 20 11 21 11 21 13 23 13 23 10 22 10 22 9 22 9 22 14 24 14 24 15 25 15 25 3 26 3 64.1305 -173.4984 -55.7976 -111.1054 11.2657 128.9665 -176.7206 3.9772 -1.5253 179.1725 176.4888 -3.8519 1.3464 -178.9942 179.367 -0.0728 0.3521 -179.8486 -16.1034 165.6231 -139.0598 42.6667 104.7336 -73.5399 179.7331 -0.8098 -2.0563 177.4008 0.8833 -179.4391 -179.8565 -0.179 -0.5259 179.5425 179.8358 -0.0958 -0.2509 179.6521 -179.663 0.2401 -0.0804 179.9111 -179.7496 0.2419 -0.096 179.9125 179.8339 -0.1576 0.2961 -179.7921 -179.6045 0.3073 -0.0402 -179.9419 -179.9519 0.1463 -0.3003 179.9093 179.6027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:11,13,14,9,10,12,15,6,7,4,8,5,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1/rA:26O1NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s3s5;s6;s7;s9s10;s8;s12;s13;s3s14;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765615 0.000000 3.560242 4.204101 0.000000 2.388869 1.481762 2.767860 0.000000 1.207022 2.520393 2.430816 1.544175 0.000000 2.722494 1.376583 5.118146 2.477828 3.006514 0.000000 3.936363 1.381490 4.919368 2.472381 3.625695 2.394126 0.000000 2.389539 3.848770 1.371483 2.565091 1.489185 4.478368 4.793131 0.000000 3.895292 2.404891 6.449204 3.764772 4.327036 1.398835 2.778730 5.810285 0.000000 4.826701 2.404953 6.286969 3.757149 4.778062 2.779595 1.393165 6.054273 2.412129 0.000000 4.818250 2.791017 6.957696 4.272722 5.072489 2.422821 2.422664 6.496261 1.396559 1.402891 0.000000 2.890169 5.017017 2.437428 3.865640 2.507564 5.425680 6.011300 1.399050 6.708592 7.190640 7.503330 0.000000 4.291249 6.239374 2.814636 4.966837 3.782955 6.761093 7.147760 2.406655 8.067275 8.392696 8.811009 1.407442 0.000000 5.037320 6.466083 2.422669 5.069679 4.236435 7.205721 7.235133 2.747784 8.546846 8.567588 9.164571 2.414660 1.389541 0.000000 4.704386 5.546271 1.345938 4.109640 3.667817 6.453844 6.202157 2.327614 7.790095 7.576730 8.291148 2.767133 2.418655 1.417599 0.000000 3.216853 2.162379 2.415534 1.125563 2.194336 3.416877 2.574519 2.699565 4.566225 3.966260 4.793624 4.077648 4.964369 4.807022 3.668534 0.000000 3.012889 2.154603 2.925501 1.123395 2.176892 2.875687 3.165012 2.923380 4.176624 4.377770 4.795292 4.197228 5.188828 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2.174117 6.522977 7.290650 7.420112 1.094260 2.183107 3.414004 3.860948 4.673389 4.653328 4.747717 6.445373 6.919418 8.188016 8.394113 0.000000 4.990288 7.172933 3.909071 5.962192 4.673442 7.586283 8.111774 3.403496 8.857573 9.311466 9.655973 2.170666 1.094438 2.164474 3.421323 6.018942 6.191479 7.051117 8.038086 9.342590 10.111848 10.675706 2.516134 0.000000 6.120987 7.524105 3.398287 6.113508 5.328453 8.290586 8.247312 3.840321 9.633757 9.591884 10.230707 3.416298 2.166961 1.093129 2.179222 5.779931 6.179817 7.950135 7.875230 10.317646 10.254223 11.307482 4.334820 2.514484 0.000000 5.629207 6.075639 2.085021 4.655713 4.515755 7.100311 6.577971 3.312188 8.411163 7.966899 8.801325 3.866986 3.423512 2.196452 1.100192 4.027735 4.617766 7.005782 6.026871 9.250850 8.520794 9.884036 4.960492 4.344923 2.528242 0.000000 2.0606309 0.2743238 0.2501940 -10.12929 -10.10469 -10.09387 -10.08934 -10.08730 -10.07711 -10.06299 -10.04563 -10.04445 -10.04169 -1.14325 -1.09974 -1.00519 -0.93366 -0.88816 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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 -18.91139 -14.26771 -14.13379 -10.14165 -10.13350 -10.12929 -10.10469 -10.09387 -10.08934 -10.08730 -10.07711 -10.06299 -10.04563 -10.04445 -10.04169 -1.14325 -1.09974 -1.00519 -0.93366 -0.88816 -0.86456 -0.85327 -0.82814 -0.76913 -0.75421 -0.72567 -0.69984 -0.66930 -0.63472 -0.62827 -0.61109 -0.60289 -0.58284 -0.57701 -0.57321 -0.55922 -0.54933 -0.53596 -0.52101 -0.51179 -0.49924 -0.49724 -0.49245 -0.47724 -0.47284 -0.45530 -0.44217 -0.42144 -0.38922 -0.37208 -0.36656 -0.33757 -0.25708 -0.23497 -0.22093 -0.18260 -0.13857 -0.09635 -0.08822 -0.05661 -0.04449 -0.03255 -0.02260 -0.01824 -0.01363 -0.00410 0.00451 0.01180 0.01488 0.02029 0.02386 0.04023 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13246 0.85918 0.97631 0.84933 1.28988 1.11953 0.99339 0.37679 0.24860 0.30889 1.15928 0.83098 0.84597 0.67350 1.01071 1.04161 1.01458 0.11563 0.30750 0.07113 1.15971 0.83034 0.88444 0.75184 1.06296 1.00706 0.86726 0.09748 0.15634 0.23031 1.17426 0.81411 0.73098 0.72251 0.72850 0.93543 0.99301 0.03098 0.12249 0.25013 1.17457 0.81372 0.79866 0.31819 0.93823 0.83817 0.71939 0.05442 0.04476 0.11894 1.17444 0.81414 0.77691 0.47166 0.93855 0.75347 0.87473 0.00262 0.13844 0.11569 1.17443 0.81416 0.77386 0.46757 0.92558 0.80326 0.84495 0.06300 0.17028 0.09408 1.17433 0.81390 0.76331 0.40808 0.90644 0.87099 0.82431 -0.03228 0.03647 0.17817 1.17437 0.81410 0.75915 0.55495 0.90211 0.79227 0.93050 -0.01606 0.19514 0.08691 1.17438 0.81413 0.76004 0.53981 0.90590 0.78272 0.93558 -0.00697 0.15259 0.11224 1.17446 0.81408 0.77119 0.52039 0.96045 0.74356 0.88634 0.14770 0.14815 -0.03336 1.17438 0.81402 0.75992 0.53238 0.92569 0.91117 0.77825 -0.01063 0.16846 0.19729 1.17442 0.81410 0.76264 0.52001 0.93739 0.90227 0.76902 0.04392 0.07968 0.16399 1.17442 0.81410 0.76480 0.51896 0.96015 0.88094 0.76600 0.13054 -0.02561 0.15213 1.17443 0.81412 0.77307 0.50556 0.86790 0.92604 0.78943 0.13735 0.17585 0.19295 0.48794 0.21479 0.49149 0.20282 0.49547 0.19099 0.50221 0.20815 0.50294 0.21742 0.50308 0.21914 0.50532 0.20517 0.50701 0.20750 0.51065 0.21820 0.50963 0.22798 0.51090 0.22296 -4.7470 1.4306 -0.6310 4.9979 -5.3683 -81.5884 -74.6619 -1.4774 2.3145 -5.6502 48.5046 -27.7156 -20.7890 -1.4774 2.3145 -5.6502 -46.1897 0.9323 -12.6388 15.5596 -23.6370 -22.6577 -32.3468 4.7284 -4.7399 1.8326 -2876.7943 -411.2498 -345.6406 95.2309 6.1195 -0.1966 101.2270 -8.2588 89.1858 -796.0770 -757.3195 -120.9935 -77.5547 -6.8778 1.4072 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 0 188.1411999999999 AuxInfo=1/0/N:11,13,14,9,10,12,15,6,7,4,8,5,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1/rA:26O1NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s3s5;s6;s7;s9s10;s8;s12;s13;s3s14;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768272 0.000000 3.602161 4.191419 0.000000 2.456947 1.485186 2.744341 0.000000 1.258645 2.503741 2.422525 1.559998 0.000000 2.841320 1.377500 5.090732 2.466263 3.056130 0.000000 3.754677 1.378095 4.907109 2.480701 3.496900 2.396705 0.000000 2.428920 3.837291 1.374068 2.569161 1.487717 4.507119 4.694601 0.000000 3.902546 2.412407 6.428366 3.763761 4.328099 1.403087 2.793825 5.808101 0.000000 4.618891 2.412001 6.278273 3.771487 4.652360 2.795871 1.399693 5.953954 2.439721 0.000000 4.685321 2.796679 6.944365 4.280247 4.998931 2.432960 2.432128 6.437577 1.412266 1.416329 0.000000 2.924403 5.018559 2.460328 3.893660 2.525549 5.500935 5.874383 1.417189 6.728755 7.038953 7.421798 0.000000 4.331017 6.245403 2.844221 4.989767 3.801602 6.822753 7.039585 2.425963 8.087595 8.270669 8.748364 1.412106 0.000000 5.086910 6.467593 2.437756 5.071456 4.248049 7.226564 7.181554 2.761242 8.553393 8.511025 9.136469 2.433349 1.414150 0.000000 4.754272 5.546107 1.358275 4.097867 3.671603 6.438056 6.203872 2.336928 7.781698 7.582333 8.292113 2.787850 2.443930 1.419530 0.000000 3.254537 2.141520 2.450299 1.099848 2.194673 3.383485 2.583622 2.720909 4.552484 3.981244 4.796370 4.108421 5.003584 4.843204 3.711759 0.000000 3.063317 2.133713 2.886870 1.104922 2.179654 2.743702 3.252869 2.925214 4.092737 4.455042 4.797665 4.231977 5.218874 5.183658 4.147353 1.767047 0.000000 2.631862 2.108236 4.922996 2.610937 2.904180 1.090108 3.359833 4.257340 2.193475 3.884522 3.440396 5.140074 6.444827 6.907664 6.213862 3.677470 2.575455 0.000000 4.182446 2.108159 4.579147 2.632004 3.672226 3.359893 1.091713 4.595425 3.884009 2.191809 3.442019 5.816981 6.837884 6.819986 5.775453 2.261719 3.462268 4.213534 0.000000 4.436983 3.391713 7.208017 4.620665 5.026537 2.155211 3.885454 6.496862 1.092101 3.441847 2.190310 7.302338 8.681194 9.238029 8.543539 5.502808 4.813514 2.521613 4.974950 0.000000 5.534137 3.392070 6.968979 4.633205 5.522180 3.887617 2.153663 6.730746 3.441222 1.092192 2.193905 7.809977 8.986513 9.169672 8.218304 4.644418 5.359382 4.975617 2.521374 4.365817 0.000000 5.641080 3.890260 8.029627 5.373745 6.048299 3.427721 3.425961 7.494347 2.180831 2.183330 1.093593 8.429948 9.772475 10.199981 9.374633 5.870167 5.872431 4.357323 4.357956 2.536680 2.538747 0.000000 2.634310 5.157507 3.433281 4.275242 2.740525 5.422841 6.039551 2.177905 6.532673 7.058120 7.282549 1.093945 2.199323 3.442796 3.880403 4.677712 4.682190 5.023696 6.133052 6.996613 7.858781 8.226307 0.000000 5.034532 7.184151 3.938112 5.993341 4.701056 7.672557 7.982106 3.427709 8.892304 9.161370 9.582305 2.181805 1.093913 2.184486 3.442336 6.056708 6.232795 7.250655 7.811446 9.422417 9.874923 10.575778 2.550834 0.000000 6.171386 7.525344 3.412945 6.112338 5.340461 8.306282 8.202245 3.854384 9.639164 9.544307 10.207677 3.435209 2.189127 1.093862 2.180140 5.815277 6.177556 7.975973 7.779722 10.325454 10.168514 11.272871 4.368571 2.535478 0.000000 5.673635 6.072254 2.088971 4.630232 4.511356 7.052173 6.628547 3.314691 8.388767 8.026486 8.826468 3.881967 3.444093 2.193175 1.094461 4.071808 4.573897 6.879259 6.089684 9.192756 8.596201 9.909984 4.973948 4.361206 2.525033 0.000000 2.0209399 0.2734950 0.2548950 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5700 LenP2D= 19317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.70D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.313274639725 -647.357605276622 -0.044330636897 -647.426563929235 -0.068958652613 -645.699273671707 1.727290257528 -647.357732255376 -1.658458583669 -647.489661845281 -0.131929589905 -647.506665642645 -0.017003797364 -647.508185968422 -0.001520325777 -647.508516407756 -0.000330439334 -647.508526822117 -0.000010414361 -647.508494765774 0.000032056344 -647.508493793837 0.000000971937 -647.508495101624 -0.000001307787 -647.508495100074 0.000000001550 -647.508495121723 -0.000000021649 -647.508495125212 -0.000000003489 -647.508495125239 -0.000000000028 -647.508495125267 -0.000000000027 -647.508495125258 0.000000000008 -647.508495125 19 6.447186722704e+02 -3.262679947137e+03 1.084949469537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86762650e+00 5.62845989e-01 -2.48259576e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.025157647 -0.068393973 0.032879511 0.002095923 0.002916588 -0.002479052 -0.009819062 0.002385266 0.000177278 0.009698809 0.025185514 -0.010099956 0.024524513 0.055932588 -0.029207541 0.007429583 -0.003988407 0.013627639 0.004458035 0.003156883 -0.005882788 -0.005629386 0.006168121 -0.003179663 -0.002701928 -0.007226626 0.014185333 -0.005087570 0.004573888 -0.014674115 -0.013794153 -0.003544833 -0.001577782 0.003212152 -0.010526693 0.005116579 0.002547618 -0.016621786 0.008263369 0.007845238 0.013716033 -0.007908663 0.007105305 0.007558862 -0.004294142 -0.005933530 -0.007472954 0.010992235 -0.003294256 -0.008663562 -0.004091521 -0.005682308 0.006295415 -0.011319166 -0.000406889 -0.003459240 0.008072446 0.003353477 0.002582220 -0.003136351 0.003788820 -0.000218993 0.003220989 0.003346880 0.001058491 0.000325867 -0.001532377 0.000833311 -0.000029275 0.000089445 0.000341216 -0.000174810 0.000233349 0.000526252 -0.000465082 -0.000690041 -0.003113580 0.001658660 0.068393973 0.013712119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.516497906485 -647.516512302508 -0.000014396023 -647.516512250948 0.000000051560 -647.516512375747 -0.000000124799 -647.516512401635 -0.000000025888 -647.516512402890 -0.000000001255 -647.516512403033 -0.000000000143 -647.516512403050 -0.000000000018 -647.516512403080 -0.000000000030 -647.516512403 9 6.443970700140e+02 -3.257284607537e+03 1.082471231878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 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 -18.910249 -14.265670 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0.280601 0.283638 0.315225 0.333270 0.342066 0.353593 0.361411 0.371184 0.380844 0.406220 0.439211 0.439721 0.448350 0.459742 0.467425 0.474527 0.478783 0.488980 0.518585 0.542287 0.552270 0.618575 0.662214 0.663843 0.674809 0.706498 0.722829 0.739537 0.760283 0.765183 0.771960 0.783311 0.788591 0.800353 0.821527 0.838066 0.876740 0.883451 0.938646 0.976534 0.981930 1.003967 1.010553 1.033835 1.076005 1.154805 1.164171 1.171309 1.226935 1.286511 1.331952 1.357629 1.531548 22.139191 22.197759 22.295672 22.325205 22.375177 22.390371 22.434372 22.458053 22.481915 22.519308 22.541137 22.606546 31.268048 31.403288 41.391594 29.116641 22.045572 22.045695 15.955095 15.955511 15.955479 15.955182 15.955687 15.954785 15.954577 15.953345 15.955212 15.954597 15.955270 15.955253 2.316641 2.244567 1.853866 1.589850 1.703852 1.642727 1.757164 1.674718 1.596392 1.638484 1.595710 1.588241 1.419382 1.418962 1.439088 1.264721 1.438278 1.254994 1.369452 1.278942 1.437654 1.307285 1.450114 1.309108 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3.086500 2.818474 2.872422 3.382935 3.284931 3.545659 5.158218 57.406015 57.409466 57.404490 57.413722 57.400149 57.405587 57.396575 57.395921 57.394940 57.387043 57.384924 57.384072 80.071972 80.070070 105.844092 6.443970700140D+02 PT1534.400S 2017-11-17T00:51:29.000+01:00 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 O N N C C C C C C C C C C C C H H H H H H H H H H H -0.154373 -0.070886 -0.047747 -0.502387 0.180954 -0.060652 -0.131159 0.056285 -0.193449 -0.170414 -0.132969 -0.250921 -0.167438 -0.136422 -0.356687 0.297268 0.305697 0.313537 0.289643 0.279643 0.277783 0.289517 0.285487 0.271153 0.262390 0.266149 1.00000 -10.13086 -10.10584 -10.09653 -10.09129 -10.08975 -10.08104 -10.06489 -10.04908 -10.04874 -10.04606 -1.11502 -1.09404 -1.00208 -0.93012 -0.88884 -0.86233 -0.85227 -0.82665 -0.77052 -0.75356 -0.72628 -0.69959 -0.66838 -0.63598 -0.62755 -0.61166 -0.60245 -0.58183 -0.57741 -0.57341 -0.55668 -0.54936 -0.53444 -0.51897 -0.50570 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22.37518 22.39037 22.43437 22.45805 22.48191 22.51931 22.54114 22.60655 31.26805 31.40329 41.39159 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 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 -18.91025 -14.26567 -14.13675 -10.14212 -10.13307 -10.13086 -10.10584 -10.09653 -10.09129 -10.08975 -10.08104 -10.06489 -10.04908 -10.04874 -10.04606 -1.11502 -1.09404 -1.00208 -0.93012 -0.88884 -0.86233 -0.85227 -0.82665 -0.77052 -0.75356 -0.72628 -0.69959 -0.66838 -0.63598 -0.62755 -0.61166 -0.60245 -0.58183 -0.57741 -0.57341 -0.55668 -0.54936 -0.53444 -0.51897 -0.50570 -0.50171 -0.49789 -0.49306 -0.47967 -0.46402 -0.45519 -0.44081 -0.42081 -0.38857 -0.37111 -0.36468 -0.34059 -0.25746 -0.24210 -0.22276 -0.18545 -0.14395 -0.10089 -0.08930 -0.05216 -0.04362 -0.03643 -0.02143 -0.01667 -0.01509 -0.00637 -0.00066 0.01081 0.01438 0.01722 0.02101 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13257 0.85909 0.98101 0.87261 1.28176 1.10229 0.97343 0.38476 0.25831 0.32712 1.15928 0.83097 0.84665 0.66924 1.00972 1.04389 1.01254 0.11870 0.33145 0.03419 1.15974 0.83032 0.88564 0.76406 1.05318 1.02945 0.84295 0.09255 0.14001 0.25716 1.17428 0.81407 0.73589 0.71290 0.72180 0.93425 1.00214 0.03401 0.10947 0.26060 1.17465 0.81374 0.79738 0.34886 0.92612 0.83822 0.69193 0.06315 0.03819 0.14435 1.17445 0.81414 0.77923 0.45653 0.93089 0.75426 0.88350 0.01748 0.15487 0.10120 1.17443 0.81416 0.77584 0.45934 0.92898 0.79171 0.85495 0.06717 0.17628 0.08299 1.17435 0.81393 0.76340 0.41516 0.90160 0.87534 0.81316 -0.04157 0.01067 0.20764 1.17439 0.81412 0.76035 0.55608 0.89528 0.77085 0.95065 0.00035 0.19549 0.07223 1.17439 0.81414 0.76098 0.54319 0.89549 0.76422 0.95646 -0.00249 0.16579 0.10050 1.17449 0.81410 0.77152 0.53115 0.95191 0.72436 0.90150 0.14674 0.17587 -0.05427 1.17441 0.81403 0.76106 0.53677 0.92163 0.93159 0.74833 -0.00808 0.16175 0.19878 1.17445 0.81413 0.76326 0.52903 0.93389 0.91893 0.74047 0.03881 0.06719 0.18750 1.17445 0.81412 0.76557 0.52504 0.95857 0.89511 0.73831 0.13057 -0.05260 0.18520 1.17444 0.81413 0.77380 0.50287 0.86292 0.95219 0.76314 0.13511 0.17019 0.20008 0.49906 0.20388 0.49981 0.19390 0.50748 0.18720 0.50804 0.20419 0.50568 0.21276 0.50558 0.21401 0.50723 0.20275 0.50647 0.20648 0.51021 0.21807 0.50908 0.22949 0.51279 0.21811 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 O N N C C C C C C C C C C C C H H H H H H H H H H H -0.172955 -0.056640 -0.055071 -0.499402 0.163416 -0.066558 -0.125842 0.066315 -0.189782 -0.172675 -0.137379 -0.240276 -0.167648 -0.134343 -0.348874 0.297061 0.306294 0.305315 0.287769 0.281559 0.280402 0.290016 0.287053 0.271720 0.261429 0.269097 1.00000 -1.78722358e+00 6.16231889e-01 -2.43064234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5427 1.5663 -0.6178 4.8447 -5.4336 -82.3444 -73.6889 -1.1216 1.2101 -3.3306 48.3887 -28.5221 -19.8666 -1.1216 1.2101 -3.3306 -38.3502 0.3463 -10.1022 23.5830 -27.5472 -19.3984 -40.3401 4.6082 -4.1463 -1.6176 -2851.5560 -428.1934 -319.9301 119.0175 -7.3140 -10.2494 73.6873 2.7467 68.2386 -787.8986 -747.4354 -132.4668 -51.1855 -4.7064 3.2145 0 -647.5165124 5.065E-9 2.823E-5 35.975843,-21.205487,-14.770356,-0.8339174,0.8997027,-2.4761851 C01 [X(C12H11N2O1)] -1.7404247 0.6136474 -0.3165118 @ -0.000029724 -0.000076738 0.000017365 0.000066803 0.000005289 0.000025473 -0.000012192 -0.000041315 0.000027429 -0.000077569 -0.000007336 0.000048166 0.000056167 0.000113893 -0.000036721 -0.000025297 -0.000008291 -0.000014159 -0.000052917 -0.000006346 -0.000032748 0.000011902 0.000048360 -0.000004477 -0.000008613 0.000014880 -0.000046665 0.000023259 -0.000002546 0.000037713 0.000037133 -0.000002783 0.000014270 0.000002893 -0.000005699 -0.000001818 -0.000010379 0.000014241 -0.000006629 -0.000017737 -0.000004182 0.000018227 0.000001286 -0.000033923 -0.000041449 0.000024821 -0.000013393 -0.000038330 0.000005260 -0.000016642 0.000010109 0.000009577 -0.000002679 0.000017141 0.000013703 0.000005590 -0.000007359 -0.000004353 -0.000005955 0.000008053 -0.000008125 0.000002947 -0.000007854 -0.000007721 0.000002840 -0.000001900 -0.000000582 0.000000832 -0.000004467 -0.000001557 -0.000000255 0.000003541 -0.000002884 0.000005595 0.000002541 0.000006847 0.000013618 0.000014546 188.1411999999999 AuxInfo=1/0/N:11,13,14,9,10,12,15,6,7,4,8,5,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1/rA:26O1NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s3s5;s6;s7;s9s10;s8;s12;s13;s3s14;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000213500 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 1 1 AuxInfo=1/0/N:11,13,14,9,10,12,15,6,7,4,8,5,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1/rA:26O1NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s3s5;s6;s7;s9s10;s8;s12;s13;s3s14;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7812.inp" -scrdir="/scratch/" chk=000213500-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 000213500 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 (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| 0.000145 0.000041 0.045848 0.014835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.553149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.8998221621 172 404 172 52 52 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 26 26 26 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 0 188.1411999999999 AuxInfo=1/0/N:11,13,14,9,10,12,15,6,7,4,8,5,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1/rA:26O1NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s3s5;s6;s7;s9s10;s8;s12;s13;s3s14;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768271 0.000000 3.602161 4.191419 0.000000 2.456946 1.485186 2.744341 0.000000 1.258645 2.503741 2.422525 1.559998 0.000000 2.841320 1.377499 5.090732 2.466262 3.056130 0.000000 3.754676 1.378095 4.907109 2.480701 3.496900 2.396704 0.000000 2.428920 3.837291 1.374068 2.569161 1.487716 4.507119 4.694601 0.000000 3.902545 2.412407 6.428366 3.763760 4.328099 1.403087 2.793824 5.808101 0.000000 4.618890 2.412001 6.278273 3.771487 4.652361 2.795871 1.399693 5.953954 2.439721 0.000000 4.685320 2.796678 6.944365 4.280246 4.998931 2.432960 2.432127 6.437577 1.412265 1.416329 0.000000 2.924403 5.018559 2.460328 3.893660 2.525549 5.500935 5.874383 1.417189 6.728756 7.038953 7.421798 0.000000 4.331017 6.245403 2.844222 4.989767 3.801602 6.822753 7.039584 2.425963 8.087595 8.270669 8.748363 1.412105 0.000000 5.086911 6.467593 2.437757 5.071456 4.248048 7.226564 7.181554 2.761242 8.553393 8.511025 9.136469 2.433349 1.414151 0.000000 4.754272 5.546107 1.358275 4.097866 3.671602 6.438055 6.203872 2.336928 7.781698 7.582332 8.292112 2.787850 2.443931 1.419531 0.000000 3.254537 2.141520 2.450298 1.099848 2.194673 3.383484 2.583622 2.720909 4.552483 3.981244 4.796370 4.108421 5.003584 4.843204 3.711759 0.000000 3.063317 2.133712 2.886870 1.104922 2.179654 2.743701 3.252868 2.925214 4.092737 4.455042 4.797665 4.231976 5.218874 5.183658 4.147352 1.767046 0.000000 2.631862 2.108235 4.922996 2.610936 2.904180 1.090108 3.359832 4.257340 2.193475 3.884522 3.440396 5.140074 6.444826 6.907664 6.213862 3.677470 2.575455 0.000000 4.182446 2.108159 4.579146 2.632004 3.672226 3.359892 1.091714 4.595426 3.884009 2.191808 3.442019 5.816981 6.837884 6.819986 5.775453 2.261719 3.462267 4.213534 0.000000 4.436982 3.391713 7.208017 4.620665 5.026538 2.155211 3.885454 6.496862 1.092101 3.441847 2.190310 7.302338 8.681193 9.238029 8.543538 5.502808 4.813513 2.521613 4.974950 0.000000 5.534136 3.392070 6.968979 4.633204 5.522180 3.887617 2.153663 6.730746 3.441221 1.092192 2.193904 7.809977 8.986512 9.169671 8.218304 4.644418 5.359381 4.975616 2.521373 4.365817 0.000000 5.641079 3.890260 8.029627 5.373745 6.048299 3.427721 3.425961 7.494347 2.180831 2.183330 1.093593 8.429948 9.772474 10.199981 9.374632 5.870167 5.872430 4.357323 4.357956 2.536680 2.538747 0.000000 2.634311 5.157507 3.433282 4.275241 2.740525 5.422840 6.039550 2.177905 6.532673 7.058120 7.282549 1.093946 2.199323 3.442797 3.880404 4.677712 4.682190 5.023696 6.133053 6.996613 7.858780 8.226307 0.000000 5.034532 7.184151 3.938113 5.993342 4.701056 7.672558 7.982106 3.427709 8.892305 9.161371 9.582305 2.181805 1.093913 2.184486 3.442337 6.056709 6.232795 7.250655 7.811446 9.422417 9.874923 10.575778 2.550835 0.000000 6.171387 7.525344 3.412945 6.112338 5.340460 8.306282 8.202244 3.854384 9.639164 9.544306 10.207677 3.435209 2.189128 1.093862 2.180140 5.815277 6.177555 7.975972 7.779722 10.325454 10.168514 11.272871 4.368571 2.535478 0.000000 5.673636 6.072254 2.088971 4.630232 4.511356 7.052172 6.628547 3.314692 8.388767 8.026486 8.826468 3.881968 3.444094 2.193176 1.094461 4.071808 4.573897 6.879258 6.089684 9.192756 8.596200 9.909984 4.973948 4.361207 2.525033 0.000000 C12H11N2O(1+) 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 0 188.1411999999999 AuxInfo=1/0/N:11,13,14,9,10,12,15,6,7,4,8,5,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,15.1/rA:26O1NN2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s1s4;s2;s2;s3s5;s6;s7;s9s10;s8;s12;s13;s3s14;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0209402 0.2734950 0.2548950 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= 6328 NPrTT= 32733 LenC2= 5700 LenP2D= 19317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.70D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.324883626225 -647.350222952602 -0.025339326377 -647.381045351854 -0.030822399251 -646.359717849719 1.021327502134 -647.435878899723 -1.076161050004 -647.472350365803 -0.036471466080 -647.494680458599 -0.022330092796 -647.515806504903 -0.021126046304 -647.516386314162 -0.000579809260 -647.516481333262 -0.000095019100 -647.516485249678 -0.000003916416 -647.516500270715 -0.000015021037 -647.516499863704 0.000000407011 -647.516500557601 -0.000000693897 -647.516500568905 -0.000000011304 -647.516500610755 -0.000000041850 -647.516500613676 -0.000000002920 -647.516500613732 -0.000000000057 -647.516500613754 -0.000000000022 -647.516500613752 0.000000000002 -647.516500614 20 6.443972271035e+02 -3.257285004460e+03 1.082471454581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281481. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.70D-15 1.23D-09 XBig12= 5.51D+02 1.39D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.70D-15 1.23D-09 XBig12= 1.23D+02 3.03D+00. 78 vectors produced by pass 2 Test12= 7.70D-15 1.23D-09 XBig12= 6.03D-01 9.15D-02. 78 vectors produced by pass 3 Test12= 7.70D-15 1.23D-09 XBig12= 2.64D-04 1.27D-03. 59 vectors produced by pass 4 Test12= 7.70D-15 1.23D-09 XBig12= 4.46D-08 1.89D-05. 7 vectors produced by pass 5 Test12= 7.70D-15 1.23D-09 XBig12= 3.49D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 7.70D-15 1.23D-09 XBig12= 6.70D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.474 12.816 124.708 -5.963 1.904 79.464 404.774 45.754 283.700 -18.184 1.714 146.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153.800S 2017-11-17T00:56:29.000+01:00 -18.91025 -14.26568 -14.13674 -10.14212 -10.13308 -10.13086 -10.10584 -10.09652 -10.09129 -10.08975 -10.08103 -10.06488 -10.04907 -10.04873 -10.04605 -1.11502 -1.09405 -1.00207 -0.93012 -0.88884 -0.86233 -0.85227 -0.82664 -0.77052 -0.75356 -0.72628 -0.69958 -0.66837 -0.63598 -0.62755 -0.61167 -0.60245 -0.58183 -0.57741 -0.57341 -0.55667 -0.54936 -0.53443 -0.51897 -0.50570 -0.50171 -0.49789 -0.49305 -0.47967 -0.46402 -0.45518 -0.44081 -0.42082 -0.38856 -0.37111 -0.36468 -0.34058 -0.25746 -0.24210 -0.22277 -0.18545 -0.14395 -0.10089 -0.08930 -0.05217 -0.04363 -0.03642 -0.02142 -0.01666 -0.01508 -0.00637 -0.00065 0.01080 0.01438 0.01721 0.02101 0.03831 0.05671 0.05924 0.07216 0.08798 0.09088 0.09899 0.10679 0.11412 0.11637 0.13334 0.13776 0.14533 0.15811 0.15984 0.17370 0.17521 0.18447 0.18923 0.19431 0.19893 0.20298 0.20803 0.21885 0.22747 0.23248 0.23649 0.24774 0.25112 0.25826 0.26489 0.27039 0.27842 0.28063 0.28364 0.31524 0.33328 0.34206 0.35363 0.36142 0.37122 0.38085 0.40620 0.43921 0.43972 0.44833 0.45974 0.46744 0.47448 0.47877 0.48900 0.51859 0.54222 0.55224 0.61855 0.66224 0.66386 0.67480 0.70650 0.72283 0.73955 0.76029 0.76519 0.77195 0.78329 0.78858 0.80037 0.82154 0.83807 0.87677 0.88347 0.93869 0.97656 0.98193 1.00396 1.01055 1.03381 1.07597 1.15482 1.16418 1.17130 1.22696 1.28653 1.33195 1.35766 1.53153 22.13919 22.19776 22.29567 22.32521 22.37518 22.39038 22.43438 22.45805 22.48192 22.51931 22.54114 22.60656 31.26804 31.40330 41.39159 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 O N N C C C C C C C C C C C C H H H H H H H H H H H -0.172936 -0.056590 -0.055168 -0.499322 0.163477 -0.066527 -0.125881 0.066442 -0.189808 -0.172744 -0.137371 -0.240333 -0.167713 -0.134399 -0.348835 0.297062 0.306279 0.305347 0.287775 0.281531 0.280419 0.290010 0.287028 0.271743 0.261419 0.269097 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.172936 -0.056590 -0.055168 0.104019 0.163477 0.238820 0.161894 0.066442 0.091722 0.107674 0.152640 0.046695 0.104030 0.127020 -0.079739 1.00000 1.74121580e+00 -6.73563928e-01 1.43910377e-01 2.34473743e+02 1.28159176e+01 1.24707560e+02 -5.96251641e+00 1.90443734e+00 7.94635792e+01 -6.7744 0.0003 0.0008 0.0009 2.2935 6.1915 22.5923 45.8449 72.3603 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 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 22.5058 45.8045 72.3576 84.5550 148.8953 157.2107 239.5772 303.8039 349.8598 386.7585 398.7262 414.1270 454.9288 475.5006 563.4455 575.0246 611.0370 641.9221 671.5077 693.3679 743.1748 756.4593 793.1468 796.8828 830.0835 852.2892 924.1373 938.8210 952.8084 966.6653 973.3237 981.0590 987.3241 1017.1107 1022.1517 1023.2771 1035.0997 1050.3557 1087.4934 1092.0769 1161.8850 1172.0609 1180.3398 1192.1616 1222.3443 1245.6737 1286.2868 1293.2875 1341.7630 1356.0396 1369.0783 1420.5322 1429.2670 1446.3964 1475.7459 1482.2754 1561.1068 1563.4108 1570.0125 1613.8433 1629.3372 3038.4415 3122.3375 3154.6699 3163.4825 3175.3157 3177.7340 3188.4109 3190.2751 3197.9901 3207.8736 3222.2676 4.6406 4.2211 4.8743 5.1150 5.7015 5.3350 4.7449 6.6087 2.5219 2.9693 2.6876 3.8848 4.6977 5.7240 5.6357 2.7337 7.3895 6.2928 4.1091 2.2341 2.4712 1.9413 1.6013 3.5993 4.2320 1.2679 1.2893 1.4418 2.1904 6.9727 4.0522 1.4042 1.4909 5.1884 1.3724 1.3722 2.2296 2.3039 1.6661 1.6189 1.4590 1.0854 1.7304 1.3527 1.2003 2.0598 1.5762 1.8961 6.0554 1.7363 2.4103 1.8770 1.1956 2.1594 2.2554 1.8879 5.7912 5.3676 5.8092 9.5189 5.3282 1.0650 1.0991 1.0895 1.0908 1.0955 1.0908 1.1019 1.0916 1.0963 1.1006 1.1002 0.0014 0.0052 0.0150 0.0215 0.0745 0.0777 0.1605 0.3594 0.1819 0.2617 0.2517 0.3925 0.5728 0.7625 1.0541 0.5326 1.6256 1.5278 1.0917 0.6328 0.8042 0.6545 0.5935 1.3466 1.7181 0.5427 0.6488 0.7487 1.1716 3.8388 2.2618 0.7963 0.8563 3.1624 0.8448 0.8466 1.4075 1.4976 1.1609 1.1376 1.1605 0.8785 1.4204 1.1327 1.0567 1.8832 1.5365 1.8685 6.4231 1.8811 2.6618 2.2316 1.4390 2.6617 2.8940 2.4439 8.3154 7.7300 8.4367 14.6069 8.3340 5.7932 6.3131 6.3885 6.4317 6.5080 6.4898 6.6001 6.5456 6.6060 6.6731 6.7305 0.4184 1.7085 2.8352 8.6772 5.2207 13.3064 4.7869 5.9558 0.8138 4.7623 0.9045 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