Gaussian 09 GINC-KIMIK2026 CBGUSER 000269143 EM64L-G09RevD.01 28-Feb-2018 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 256.1720999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,11,10,7,6,20,8,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;;s4s7;s6s7;s6;s4s6;s7;s8;s10;s10;s12;s13s16;s14;s15;s5s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24921.inp" -scrdir="/scratch/" chk=000269143.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269143 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 4 5 5 8 11 20 9 10 11 8 9 12 13 21 14 15 22 16 23 17 24 18 25 19 26 17 27 28 20 29 20 30 1.2426 1.2202 1.22 1.4313 1.361 1.4805 1.3742 1.4825 1.4242 1.417 1.4304 1.4278 1.4268 1.0887 1.4051 1.405 1.0955 1.3755 1.0897 1.3738 1.0962 1.3941 1.0915 1.3941 1.092 1.4234 1.0915 1.0899 1.4034 1.0962 1.4035 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 1 1 8 2 2 3 9 9 10 8 8 9 4 4 7 6 6 7 6 6 14 4 4 6 7 7 16 8 8 17 10 10 18 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 5 5 18 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 11 11 3 20 20 10 11 11 9 12 12 7 13 13 7 21 21 14 15 15 6 22 22 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 18 19 19 119.2127 121.5808 119.2065 124.8994 117.5337 117.5668 121.3213 120.6761 118.0024 119.4667 118.1931 122.3402 119.9048 119.405 120.6902 119.3582 121.5527 119.0869 119.8125 119.9098 120.2773 121.3872 117.8536 120.756 120.4707 118.6236 120.9057 119.5884 118.2055 122.2061 120.0526 119.9956 119.95 120.0559 119.9937 119.9497 120.8061 120.535 118.6589 120.2515 120.7008 119.0477 119.1665 121.0147 119.8189 119.1627 120.9991 119.8381 119.3419 119.374 121.2842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 1 11 11 1 1 8 8 2 2 3 3 10 10 11 11 9 9 11 11 9 9 10 10 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 6 6 15 15 6 6 14 14 7 7 23 23 8 8 24 24 10 10 25 25 10 10 26 26 12 12 27 27 14 14 29 29 15 15 30 30 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 8 11 11 11 11 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 7 13 7 13 6 22 6 22 18 19 18 19 7 21 7 21 14 15 14 15 4 22 4 22 4 13 4 13 6 21 6 21 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 5 19 5 19 5 18 5 18 -179.9328 0.0504 0.1453 -179.8715 179.9247 0.566 -0.1553 -179.514 0.2353 -179.7794 -179.839 0.1462 -179.6148 -0.1564 0.2169 179.6753 -58.1068 121.6806 122.0571 -58.1555 -0.0273 179.3129 179.8099 -0.8499 0.0419 -179.9411 -179.9689 0.0481 -0.2218 -179.6937 179.7895 0.3176 -0.0343 179.9282 179.9545 -0.083 179.9895 -0.0151 -0.0275 179.968 179.7586 -0.7155 -0.028 179.4979 -179.5589 0.1447 0.2275 179.9312 0.0 179.991 -179.9617 0.0293 -0.0079 -179.9992 179.9968 0.0055 -0.199 179.7979 -179.7251 0.2718 -0.1937 179.835 -179.8974 0.1312 0.0218 -179.9868 -179.9694 0.0221 -179.7814 0.2337 0.2217 -179.7633 179.9783 -0.0367 -0.05 179.935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8322 LenP2D= 27468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.94D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00624 0.00731 0.01572 0.01614 0.01658 0.01719 0.01743 0.01753 0.01876 0.01938 0.01952 0.01968 0.02029 0.02047 0.02062 0.02077 0.02084 0.02094 0.02100 0.02102 0.02118 0.02123 0.02159 0.02173 0.02255 0.03687 0.09638 0.13788 0.15634 0.15910 0.15990 0.15995 0.15999 0.16000 0.16000 0.16008 0.16018 0.20631 0.21976 0.22004 0.22546 0.22622 0.23251 0.23641 0.24278 0.24705 0.24984 0.24999 0.25001 0.25006 0.25096 0.28080 0.33082 0.34055 0.34099 0.34105 0.34230 0.34550 0.34603 0.34624 0.34765 0.34838 0.34920 0.35119 0.37348 0.38795 0.39289 0.39469 0.40655 0.41319 0.41525 0.41770 0.42584 0.44919 0.45259 0.45659 0.46902 0.48169 0.48463 0.49360 0.51828 0.65112 0.88586 0.95359 RFO step: Lambda=-1.06380159D-06. 1 2 3 0.00106869 0.00000117 0.00000000 0.00000105 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.51546 2.44186 2.44138 2.70323 2.59517 2.80014 2.65803 2.81325 2.69033 2.71739 2.70184 2.70986 2.67887 2.06732 2.69137 2.69121 2.06082 2.64089 2.07102 2.64682 2.06500 2.65564 2.06853 2.65687 2.06870 2.70141 2.06941 2.06898 2.66880 2.06543 2.66783 2.06548 2.08682 2.11023 2.08613 2.16463 2.05909 2.05947 2.12483 2.07877 2.07958 2.09079 2.04865 2.14374 2.08099 2.07457 2.12763 2.09134 2.10861 2.08244 2.10353 2.11271 2.06694 2.13835 1.98968 2.15447 2.10852 2.07219 2.10247 2.07712 2.06276 2.14330 2.11560 2.08764 2.07943 2.11463 2.09031 2.07772 2.10258 2.09370 2.08691 2.10186 2.09152 2.08980 2.07202 2.12690 2.08419 2.07269 2.12591 2.08455 2.07923 2.07948 2.12447 -3.13824 0.00310 0.00113 -3.14071 3.13936 0.03648 0.00002 -3.10286 0.00671 -3.13550 -3.13615 0.00483 -3.13469 -0.03614 0.00375 3.10230 -0.56921 2.56922 2.57553 -0.56923 -0.00250 3.09671 3.13603 -0.04795 0.00017 -3.14116 -3.13708 0.00477 -0.00264 -3.10184 3.13437 0.03517 -0.00470 3.13804 3.14138 0.00093 3.14000 -0.00171 -0.00185 3.13963 3.13368 -0.04276 -0.00483 3.10192 -3.13637 -0.02983 0.00212 3.10866 0.00180 -3.14038 -3.14096 0.00005 -0.00126 3.14150 3.14045 0.00003 0.00424 3.13312 -3.10266 0.02622 0.00105 3.13303 -3.10573 0.02625 0.00129 -3.14147 -3.13972 0.00071 3.14003 -0.00093 0.01083 -3.13013 3.14054 -0.00169 0.00833 -3.13390 -0.00005 0.00000 -0.00001 0.00011 0.00017 0.00000 -0.00007 -0.00019 -0.00005 -0.00001 0.00005 0.00001 0.00000 0.00004 -0.00007 -0.00003 0.00003 0.00004 0.00001 0.00005 0.00001 0.00008 0.00005 0.00007 0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00009 -0.00010 0.00030 -0.00016 -0.00014 -0.00008 0.00012 -0.00005 0.00004 0.00000 -0.00003 0.00004 -0.00006 0.00002 -0.00008 0.00002 0.00006 -0.00009 0.00003 0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00004 0.00011 0.00012 -0.00007 -0.00007 -0.00011 -0.00012 0.00008 0.00007 -0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00010 0.00032 0.00033 0.00018 0.00009 0.00042 -0.00003 0.00016 -0.00011 0.00002 -0.00009 -0.00003 -0.00005 -0.00010 -0.00010 -0.00008 -0.00001 0.00001 -0.00003 0.00008 0.00001 0.00014 -0.00002 0.00011 -0.00002 -0.00019 -0.00003 -0.00004 -0.00017 -0.00009 -0.00012 -0.00007 -0.00012 0.00010 -0.00001 0.00006 -0.00001 -0.00005 -0.00033 0.00039 -0.00006 -0.00002 -0.00013 0.00015 0.00007 -0.00013 0.00006 -0.00017 -0.00033 0.00052 -0.00023 -0.00018 0.00041 -0.00028 0.00027 0.00001 0.00008 0.00006 -0.00014 0.00001 0.00001 -0.00002 -0.00020 -0.00034 0.00053 -0.00019 -0.00033 0.00053 0.00004 -0.00015 0.00011 -0.00006 -0.00004 0.00010 -0.00029 0.00031 -0.00002 -0.00029 0.00027 0.00002 -0.00030 -0.00026 0.00056 0.00215 0.00235 -0.00122 -0.00103 -0.00230 -0.00239 0.00112 0.00103 -0.00021 -0.00026 -0.00038 -0.00043 -0.00042 0.00029 -0.00055 0.00016 -0.00113 -0.00085 -0.00100 -0.00072 -0.00023 -0.00012 -0.00035 -0.00025 0.00047 0.00026 0.00050 0.00029 0.00042 -0.00026 0.00039 -0.00029 -0.00016 -0.00007 -0.00013 -0.00004 -0.00045 -0.00012 -0.00025 0.00008 0.00033 0.00005 0.00006 -0.00023 -0.00011 0.00009 0.00017 0.00036 -0.00001 0.00001 -0.00010 -0.00008 0.00007 0.00015 -0.00027 -0.00019 -0.00022 -0.00029 0.00008 0.00001 -0.00023 -0.00020 -0.00041 -0.00037 0.00005 -0.00003 0.00003 -0.00005 0.00010 0.00015 0.00017 0.00022 0.00012 0.00006 0.00009 0.00003 -0.00030 -0.00046 -0.00046 0.00011 0.00020 -0.00038 -0.00013 -0.00060 -0.00001 -0.00005 0.00025 0.00006 0.00006 0.00023 -0.00004 0.00003 0.00011 0.00007 0.00006 -0.00001 0.00000 0.00000 0.00017 0.00002 0.00011 0.00030 0.00003 0.00008 0.00011 0.00013 0.00012 0.00011 0.00017 0.00019 -0.00036 0.00101 -0.00057 -0.00044 0.00012 0.00003 -0.00014 0.00013 0.00014 -0.00027 0.00011 -0.00011 -0.00001 -0.00018 0.00047 -0.00025 -0.00008 0.00026 -0.00019 0.00027 -0.00022 -0.00003 -0.00007 -0.00021 0.00027 -0.00007 0.00001 0.00006 0.00011 0.00030 -0.00038 0.00006 0.00043 -0.00048 -0.00010 0.00033 -0.00023 0.00010 0.00013 -0.00024 0.00021 -0.00047 0.00026 0.00023 -0.00043 0.00021 0.00017 0.00025 -0.00041 0.00101 0.00091 -0.00082 -0.00091 -0.00066 -0.00115 0.00119 0.00070 0.00024 0.00061 0.00076 0.00114 -0.00072 0.00031 0.00008 0.00111 0.00180 0.00080 0.00099 -0.00001 -0.00083 -0.00029 -0.00004 0.00049 0.00011 0.00021 -0.00020 -0.00010 0.00025 -0.00078 0.00058 -0.00045 0.00017 0.00015 -0.00015 -0.00017 0.00010 0.00014 0.00000 0.00004 -0.00037 0.00043 0.00060 0.00140 0.00037 0.00078 -0.00061 -0.00020 -0.00015 0.00002 -0.00012 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00022 0.00021 -0.00103 -0.00060 0.00024 0.00041 -0.00018 -0.00001 0.00004 0.00003 -0.00013 -0.00014 0.00022 -0.00017 -0.00020 -0.00059 -0.00023 0.00016 -0.00039 -0.00001 -0.00020 -0.00013 -0.00013 0.00029 0.00029 0.00004 -0.00016 -0.00044 -0.00012 -0.00003 0.00016 0.00003 0.00001 0.00013 -0.00014 -0.00005 0.00009 0.00007 0.00003 0.00007 0.00001 0.00014 0.00014 0.00013 0.00009 0.00011 0.00000 0.00004 -0.00006 0.00004 0.00001 0.00004 0.00005 0.00029 -0.00037 0.00107 -0.00058 -0.00049 -0.00022 0.00042 -0.00020 0.00011 0.00001 -0.00012 0.00019 -0.00024 0.00005 -0.00035 0.00014 0.00027 -0.00031 0.00009 0.00022 0.00000 0.00004 -0.00002 0.00001 -0.00015 0.00013 -0.00006 0.00002 0.00004 -0.00009 -0.00004 0.00015 -0.00013 0.00010 0.00005 -0.00007 0.00018 -0.00011 0.00005 0.00009 -0.00014 -0.00008 -0.00016 0.00024 -0.00007 -0.00016 0.00022 -0.00013 -0.00001 0.00014 0.00316 0.00326 -0.00204 -0.00194 -0.00296 -0.00354 0.00231 0.00173 0.00003 0.00035 0.00039 0.00071 -0.00114 0.00059 -0.00047 0.00127 0.00067 -0.00005 -0.00001 -0.00073 -0.00105 -0.00042 -0.00039 0.00024 0.00058 0.00047 0.00030 0.00019 0.00066 -0.00104 0.00096 -0.00075 0.00001 0.00008 -0.00028 -0.00021 -0.00036 0.00002 -0.00025 0.00012 -0.00004 0.00047 0.00066 0.00118 0.00026 0.00087 -0.00045 0.00016 -0.00015 0.00003 -0.00022 -0.00004 0.00011 0.00020 -0.00029 -0.00020 -0.00044 -0.00008 -0.00095 -0.00059 0.00002 0.00022 -0.00059 -0.00039 0.00009 0.00000 -0.00009 -0.00018 0.00032 -0.00001 -0.00003 -0.00036 -0.00011 0.00022 -0.00031 0.00003 2.51526 2.44172 2.44125 2.70352 2.59546 2.80018 2.65786 2.81281 2.69021 2.71736 2.70200 2.70988 2.67889 2.06745 2.69124 2.69116 2.06091 2.64096 2.07105 2.64689 2.06500 2.65578 2.06868 2.65700 2.06879 2.70152 2.06941 2.06902 2.66874 2.06547 2.66784 2.06552 2.08687 2.11052 2.08577 2.16569 2.05851 2.05899 2.12461 2.07919 2.07938 2.09090 2.04866 2.14362 2.08117 2.07433 2.12768 2.09099 2.10875 2.08272 2.10322 2.11280 2.06717 2.13834 1.98972 2.15445 2.10854 2.07205 2.10260 2.07706 2.06279 2.14334 2.11551 2.08760 2.07957 2.11450 2.09041 2.07777 2.10251 2.09388 2.08680 2.10191 2.09161 2.08966 2.07194 2.12674 2.08444 2.07263 2.12575 2.08477 2.07909 2.07947 2.12462 -3.13508 0.00637 -0.00091 3.14053 3.13640 0.03294 0.00233 -3.10113 0.00674 -3.13515 -3.13576 0.00554 -3.13584 -0.03555 0.00329 3.10357 -0.56854 2.56916 2.57552 -0.56996 -0.00355 3.09630 3.13564 -0.04770 0.00075 -3.14069 -3.13678 0.00496 -0.00197 -3.10288 3.13533 0.03443 -0.00468 3.13812 3.14110 0.00072 3.13964 -0.00169 -0.00210 3.13975 3.13364 -0.04229 -0.00417 3.10309 -3.13611 -0.02897 0.00168 3.10882 0.00165 -3.14034 -3.14118 0.00001 -0.00115 -3.14148 3.14016 -0.00017 0.00381 3.13305 -3.10361 0.02563 0.00107 3.13325 -3.10632 0.02586 0.00139 -3.14147 -3.13981 0.00052 3.14035 -0.00095 0.01080 -3.13049 3.14043 -0.00146 0.00802 -3.13387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000052 0.003997 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777374e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 4 5 5 8 11 20 9 10 11 8 9 12 13 21 14 15 22 16 23 17 24 18 25 19 26 17 27 28 20 29 20 30 1.3311 1.2922 1.2919 1.4305 1.3733 1.4818 1.4066 1.4887 1.4237 1.438 1.4298 1.434 1.4176 1.094 1.4242 1.4241 1.0905 1.3975 1.0959 1.4006 1.0927 1.4053 1.0946 1.406 1.0947 1.4295 1.0951 1.0949 1.4123 1.093 1.4118 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 1 1 8 2 2 3 9 9 10 8 8 9 4 4 7 6 6 7 6 6 14 4 4 6 7 7 16 8 8 17 10 10 18 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 5 5 18 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 11 11 3 20 20 10 11 11 9 12 12 7 13 13 7 21 21 14 15 15 6 22 22 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 18 19 19 119.5662 120.9071 119.5265 124.0239 117.9769 117.9991 121.7438 119.105 119.1509 119.7932 117.3791 122.8273 119.2317 118.8642 121.9041 119.8251 120.8142 119.3153 120.5232 121.0494 118.4272 122.5182 114.0003 123.4419 120.8095 118.728 120.4625 119.0103 118.1877 122.802 121.2151 119.613 119.1424 121.1595 119.7662 119.0444 120.4687 119.96 119.5713 120.4277 119.8353 119.7369 118.7178 121.8627 119.4156 118.7565 121.8055 119.4358 119.131 119.1457 121.7233 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 1 11 11 1 1 8 8 2 2 3 3 10 10 11 11 9 9 11 11 9 9 10 10 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 6 6 15 15 6 6 14 14 7 7 23 23 8 8 24 24 10 10 25 25 10 10 26 26 12 12 27 27 14 14 29 29 15 15 30 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 8 11 11 11 11 20 20 20 20 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 7 13 7 13 6 22 6 22 18 19 18 19 7 21 7 21 14 15 14 15 4 22 4 22 4 13 4 13 6 21 6 21 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 5 19 5 19 5 18 5 -179.8079 0.1779 0.0646 180.0503 179.872 2.09 0.0013 -177.7807 0.3843 -179.6509 -179.6882 0.2766 -179.6046 -2.0707 0.2149 177.7488 -32.6134 147.2052 147.5672 -32.6142 -0.143 177.4286 179.6813 -2.7471 0.0099 -179.9754 -179.7415 0.2732 -0.1511 -177.7221 179.5863 2.0152 -0.2691 179.7964 179.9876 0.0531 179.9086 -0.0978 -0.1061 179.8876 179.5467 -2.45 -0.2766 177.7267 -179.7007 -1.7092 0.1216 178.1131 0.1031 -179.9303 -179.9635 0.0031 -0.0721 -180.005 179.9345 0.0016 0.2431 179.5148 -177.7694 1.5023 0.0603 179.5094 -177.9454 1.5037 0.0741 -179.9929 -179.8926 0.0404 179.9104 -0.0534 0.6205 -179.3432 179.9397 -0.0966 0.4772 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,11,10,7,6,20,8,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;;s4s7;s6s7;s6;s4s6;s7;s8;s10;s10;s12;s13s16;s14;s15;s5s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.467402 0.000000 9.168943 2.163413 0.000000 1.242571 8.605571 8.426094 0.000000 8.712435 1.220158 1.219950 7.890224 0.000000 3.571346 6.400434 6.401713 2.428955 5.744710 0.000000 3.588857 8.517019 8.666525 2.465515 7.965083 2.421085 0.000000 2.308380 9.181070 9.164094 1.431305 8.544303 2.801373 1.416982 0.000000 4.076736 7.103452 7.291241 2.834213 6.560699 1.374154 1.430394 2.459257 0.000000 4.764905 4.945851 4.946604 3.756172 4.262191 1.482538 3.796880 4.282827 2.490839 0.000000 2.273216 7.276148 7.076438 1.360977 6.539978 1.424248 2.802147 2.408724 2.431826 2.491815 0.000000 4.749069 9.456637 9.730307 3.756875 8.987448 3.742147 1.427751 2.440884 2.503892 4.994403 4.228970 0.000000 2.742880 10.601937 10.577855 2.467776 9.970274 4.228180 2.471348 1.426842 3.772085 5.709336 3.704997 2.819945 0.000000 5.792766 4.128575 4.724755 4.767181 3.765089 2.498684 4.474956 5.147020 3.120185 1.405077 3.579982 5.492537 6.546212 0.000000 5.223706 4.724576 4.129805 4.390161 3.765378 2.499865 4.784696 5.110944 3.571874 1.405022 3.095388 6.003918 6.500440 2.437010 0.000000 4.948915 10.790057 11.020361 4.226709 10.300873 4.854406 2.433564 2.795429 3.753154 6.210873 5.037765 1.375503 2.425612 6.771216 7.174163 0.000000 4.115298 11.317528 11.410747 3.720955 10.750678 5.055465 2.828490 2.420513 4.258462 6.517803 4.828838 2.433812 1.373783 7.231713 7.392698 1.423390 0.000000 6.994325 2.735871 3.574924 6.036330 2.489497 3.779209 5.833098 6.506516 4.443967 2.424807 4.768474 6.811293 7.916381 1.394100 2.811636 8.118067 8.612214 0.000000 6.530301 3.575165 2.737110 5.742920 2.489943 3.780014 6.074228 6.477984 4.772316 2.424813 4.415897 7.230425 7.878525 2.811690 1.394115 8.457431 8.747964 2.446409 0.000000 7.300740 2.313147 2.313374 6.435017 1.480463 4.264255 6.503761 7.063969 5.112009 2.781730 5.094040 7.567769 8.490073 2.412490 2.412495 8.862261 9.277532 1.403420 1.403465 0.000000 5.165331 6.766998 7.120197 3.922837 6.328163 2.153863 2.178357 3.439808 1.088660 2.735568 3.430051 2.735309 4.645521 3.013005 3.817858 4.103553 4.897614 4.206328 4.816334 4.962257 0.000000 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13255 0.85908 0.96857 0.95314 1.27813 0.97648 1.10394 0.40194 0.24373 0.38280 1.13260 0.85893 0.98223 0.90693 1.29388 1.01501 1.04098 0.38252 0.26878 0.30197 1.13260 0.85893 0.98229 0.90702 1.27480 1.04747 1.02752 0.37105 0.28766 0.29396 1.15934 0.83074 0.87061 0.61945 1.03800 0.98515 1.02127 0.10196 0.05673 0.31518 1.15949 0.83052 0.90143 0.55746 1.03384 0.97405 0.97635 0.19038 0.14925 0.18763 1.17429 0.81387 0.75289 0.42133 0.92142 0.91592 0.79592 -0.18407 -0.17060 0.19930 1.17432 0.81386 0.75960 0.38289 0.93451 0.90580 0.78711 -0.13389 -0.20271 0.16590 1.17429 0.81381 0.75783 0.37967 0.90699 0.85126 0.84521 -0.04682 -0.01601 0.18547 1.17428 0.81392 0.74460 0.56770 0.91370 0.92978 0.80695 0.06207 0.23767 0.24907 1.17435 0.81379 0.75688 0.46886 0.91696 0.86200 0.82974 -0.10889 -0.03116 0.00528 1.17425 0.81404 0.75097 0.52073 0.82219 0.94871 0.85836 0.17551 0.18133 0.21322 1.17434 0.81402 0.75363 0.54233 0.93426 0.91790 0.78013 0.07966 0.17023 0.23393 1.17435 0.81402 0.75394 0.53576 0.90486 0.95252 0.77082 0.08638 0.14958 0.21327 1.17436 0.81396 0.75208 0.55831 0.92787 0.86082 0.84049 0.06830 0.18466 0.19339 1.17436 0.81396 0.75176 0.56235 0.92563 0.86551 0.83843 0.05632 0.19566 0.18879 1.17439 0.81409 0.75611 0.53321 0.93781 0.91693 0.76372 0.03853 0.08928 0.21963 1.17438 0.81411 0.75590 0.53517 0.95243 0.90079 0.76808 0.13440 -0.03645 0.21012 1.17437 0.81401 0.75453 0.55658 0.93720 0.85952 0.82703 0.10086 0.16804 0.16876 1.17437 0.81401 0.75472 0.55709 0.93968 0.85512 0.82891 0.10603 0.15469 0.17270 1.17437 0.81396 0.76795 0.36462 0.78157 0.91151 0.89438 -0.04103 -0.02837 0.02108 0.51606 0.21392 0.50642 0.19407 0.51759 0.23755 0.50579 0.20109 0.51471 0.22197 0.51444 0.22121 0.51703 0.24559 0.51662 0.24098 0.50611 0.20834 0.50599 0.20809 4.5652 -2.9021 0.8834 5.4812 -139.9144 -113.6492 -115.4630 -13.6476 4.3311 2.3420 -16.9055 9.3597 7.5458 -13.6476 4.3311 2.3420 367.2176 -31.6974 3.8446 -14.7447 -26.7122 9.3166 -18.0815 0.6367 17.4393 1.2405 -10094.7265 -1072.0811 -340.2563 -196.9120 98.9662 -102.4439 51.7836 9.8094 50.4699 -1699.4111 -1622.2096 -224.9914 -51.2744 52.5990 9.9153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,11,10,7,6,20,8,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;;s4s7;s6s7;s6;s4s6;s7;s8;s10;s10;s12;s13s16;s14;s15;s5s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.744849 0.000000 9.239723 2.281876 0.000000 1.331126 8.791798 8.499844 0.000000 8.843049 1.292174 1.291924 7.972548 0.000000 3.667868 6.498349 6.501223 2.452506 5.792526 0.000000 3.688137 8.584916 8.842904 2.474498 8.039650 2.454187 0.000000 2.386908 9.322382 9.300651 1.430489 8.635047 2.843943 1.437981 0.000000 4.178078 7.161008 7.479890 2.846961 6.635866 1.406567 1.429754 2.480943 0.000000 4.862986 5.040848 5.041149 3.791783 4.303844 1.488709 3.833689 4.331729 2.529437 0.000000 2.352826 7.457216 7.131449 1.373302 6.609615 1.423662 2.810153 2.422512 2.439938 2.511544 0.000000 4.840577 9.492918 9.957580 3.765171 9.074247 3.785592 1.433995 2.453713 2.514650 5.043620 4.242773 0.000000 2.772896 10.736175 10.699981 2.452289 10.050940 4.261194 2.496406 1.417599 3.790807 5.748384 3.705309 2.847504 0.000000 6.074438 4.181541 4.803181 4.929166 3.778132 2.529491 4.433396 5.227664 3.029597 1.424214 3.750746 5.399544 6.623494 0.000000 5.162221 4.803731 4.182592 4.346913 3.778803 2.536020 4.943963 5.184860 3.762173 1.424126 2.997701 6.228086 6.559367 2.446956 0.000000 5.031065 10.861678 11.254189 4.242590 10.408285 4.915711 2.462151 2.812115 3.784572 6.278746 5.065803 1.397497 2.456296 6.735375 7.390165 0.000000 4.173175 11.429308 11.592572 3.729411 10.850697 5.108466 2.856835 2.428415 4.285992 6.576946 4.850620 2.454084 1.400634 7.264139 7.533996 1.429524 0.000000 7.263657 2.777004 3.652724 6.195401 2.495515 3.825114 5.825723 6.599344 4.409632 2.465315 4.929354 6.759442 8.004465 1.405304 2.830917 8.113083 8.664232 0.000000 6.513395 3.652416 2.777383 5.739177 2.495262 3.829650 6.226856 6.565589 4.946407 2.465133 4.378786 7.444140 7.951465 2.830018 1.405957 8.669548 8.894162 2.466637 0.000000 7.432031 2.379451 2.379517 6.515028 1.481769 4.310762 6.577356 7.153385 5.186123 2.822076 5.160946 7.653125 8.569464 2.424178 2.424781 8.968122 9.376215 1.412271 1.411756 0.000000 5.271554 6.761376 7.350820 3.940452 6.396556 2.179838 2.184633 3.468105 1.093979 2.769797 3.440681 2.754494 4.675474 2.786126 4.078452 4.144482 4.934495 4.071346 5.052520 5.028914 0.000000 2.505152 7.347641 6.751997 2.072086 6.390616 2.219750 3.897987 3.373395 3.451170 2.777845 1.090539 5.329054 4.523883 4.086356 2.779781 6.105097 5.770874 5.055499 4.063065 5.025224 4.378598 0.000000 5.814321 9.205373 9.876691 4.651285 8.913726 4.143819 2.183616 3.447250 2.746383 5.178926 4.894778 1.095938 3.943441 5.272856 6.439334 2.169565 3.451069 6.551664 7.530780 7.560012 2.531796 5.980292 0.000000 2.396259 11.332294 11.126759 2.640252 10.569047 4.858151 3.467807 2.160355 4.640841 6.310257 4.009186 3.939611 1.092748 7.304530 6.957741 3.465159 2.194124 8.651736 8.358853 9.097968 5.604727 4.618259 5.035485 0.000000 6.245435 4.832714 5.769055 5.023688 4.654094 2.741639 4.078763 5.055664 2.762532 2.183410 4.045809 4.839940 6.381703 1.094621 3.441178 6.186700 6.853623 2.161319 3.924189 3.415111 2.300460 4.583062 4.591408 7.160777 0.000000 4.581356 5.768748 4.832138 3.969067 4.653569 2.754901 5.008692 4.980064 4.050599 2.185063 2.727819 6.356737 6.266521 3.442386 1.094711 7.388263 7.350850 3.925244 2.160914 3.414933 4.573522 2.288127 6.719508 6.527173 4.351900 0.000000 6.098839 11.600896 12.114777 5.337586 11.223126 5.896529 3.454021 3.907138 4.674336 7.200400 6.138442 2.163500 3.441656 7.536636 8.354136 1.095084 2.188119 8.884742 9.594434 9.811348 4.853192 7.187638 2.499992 4.368668 6.902126 8.398687 0.000000 4.827543 12.521610 12.661895 4.613929 11.935671 6.176709 3.951627 3.424265 5.380850 7.652858 5.823700 3.440026 2.164797 8.354263 8.575744 2.189730 1.094859 9.755479 9.947976 10.459223 6.012696 6.683374 4.348706 2.537512 7.931579 8.339545 2.513025 0.000000 8.206268 2.431757 3.974719 7.100578 2.692285 4.716488 6.497417 7.388280 5.101140 3.465113 5.886364 7.283901 8.767618 2.188862 3.923527 8.655821 9.321911 1.092980 3.446524 2.169181 4.593098 6.067691 6.942530 9.472193 2.515607 5.017818 9.344110 10.408532 0.000000 7.016668 3.975042 2.432651 6.393491 2.692437 4.722637 7.118879 7.334986 5.900315 3.464713 5.066569 8.371447 8.682271 3.922682 2.188879 9.553581 9.693272 3.446786 1.093005 2.168959 6.063886 4.578877 8.505374 8.999335 5.016813 2.513759 10.501033 10.722390 4.331765 0.000000 1.0767224 0.1345734 0.1213363 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= 209 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8275 LenP2D= 27285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.75D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -911.040989915753 -911.111272988912 -0.070283073160 -905.007447225503 6.103825763409 -911.112759996878 -6.105312771375 -908.080645140505 3.032114856373 -911.383942891655 -3.303297751150 -911.182504966224 0.201437925431 -911.422285462490 -0.239780496266 -911.476143159112 -0.053857696622 -911.479003220321 -0.002860061209 -911.479986180258 -0.000982959937 -911.480126536116 -0.000140355858 -911.480161682745 -0.000035146629 -911.480145842078 0.000015840666 -911.480142332789 0.000003509290 -911.480146588843 -0.000004256054 -911.480146538131 0.000000050712 -911.480146749193 -0.000000211062 -911.480146766683 -0.000000017490 -911.480146767759 -0.000000001075 -911.480146768325 -0.000000000567 -911.480146768350 -0.000000000025 -911.480146768382 -0.000000000031 -911.480146768 23 9.084501130460e+02 -4.855201755023e+03 1.670490647211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79607323e+00 -1.14176472e+00 3.47572886e-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 27 28 29 30 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.041331467 0.083957616 -0.026848632 -0.040454105 -0.068035655 -0.055201195 -0.044916174 0.063242495 0.057636742 -0.024404218 -0.061480068 0.020180501 0.069827758 0.003906814 -0.002019174 -0.008604297 0.016998101 -0.005263656 -0.008395904 -0.006562996 0.001922008 0.011764108 -0.002871364 0.000678680 0.013339271 -0.016934338 0.002540937 0.013066686 0.000932113 -0.000455805 -0.020307420 -0.009887101 0.005402470 -0.012375547 -0.001756566 0.000719908 -0.014861577 0.024059621 -0.007566565 0.001716877 -0.005791947 -0.002342044 0.001223951 0.006478620 0.001962686 0.016467440 -0.004208496 0.001266744 0.011075546 -0.012481540 0.003926597 -0.010995769 -0.009084964 -0.006164455 -0.011591351 0.007756022 0.007163322 0.009846902 0.000598596 -0.000320761 -0.002677517 -0.002652253 0.001328430 0.006737621 0.000128182 -0.000410521 -0.001646493 -0.003558761 0.001140991 -0.001409154 -0.001384489 0.000415125 0.001536375 -0.000662510 -0.001233169 0.001218138 0.000654889 0.001168970 0.000834261 -0.002606706 0.000805334 0.003138274 0.001339600 -0.000417200 -0.000310694 0.001753760 0.001272021 -0.000174453 -0.001846674 -0.001288290 0.083957616 0.021611911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.505854660711 -911.505910208540 -0.000055547828 -911.505908572379 0.000001636161 -911.505910292938 -0.000001720560 -911.505910274701 0.000000018237 -911.505910952394 -0.000000677693 -911.505911077744 -0.000000125349 -911.505911083481 -0.000000005737 -911.505911083503 -0.000000000023 -911.505911083499 0.000000000005 -911.505911083519 -0.000000000020 -911.505911084 11 9.072807856444e+02 -4.819071810780e+03 1.653188057848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805114 -18.805084 -18.757354 -14.216002 -14.147086 -9.985513 -9.975056 -9.964795 -9.963463 -9.960521 -9.955961 -9.949505 -9.949298 -9.946196 -9.945920 -9.940961 -9.937659 -9.936585 -9.936026 -9.932590 -1.114097 -1.019228 -0.958730 -0.846485 -0.829610 -0.798166 -0.770733 -0.740765 -0.722171 -0.717794 -0.702450 -0.654498 -0.622248 -0.604474 -0.589420 -0.566660 -0.552470 -0.516591 -0.511676 -0.495412 -0.484245 -0.473665 -0.460278 -0.453862 -0.436514 -0.435520 -0.428653 -0.420444 -0.418859 -0.418495 -0.412441 -0.404185 -0.380517 -0.369641 -0.365694 -0.353607 -0.345222 -0.337835 -0.329405 -0.321199 -0.277179 -0.275300 -0.266066 -0.261778 -0.255735 -0.245866 -0.243023 -0.212630 -0.197893 -0.146298 -0.113389 -0.085799 -0.076523 -0.048868 -0.047457 0.012785 0.046761 0.067036 0.070596 0.074231 0.086547 0.090250 0.098557 0.111516 0.114070 0.117662 0.133550 0.136632 0.137834 0.141772 0.150163 0.162795 0.168726 0.173557 0.182911 0.191979 0.197780 0.202890 0.208047 0.228278 0.233690 0.244321 0.247663 0.249795 0.262243 0.269852 0.272183 0.287387 0.292592 0.296463 0.299384 0.303980 0.311984 0.316834 0.317574 0.322032 0.326435 0.335323 0.343460 0.346664 0.354022 0.358766 0.361742 0.367910 0.370021 0.373703 0.388115 0.393040 0.395418 0.400702 0.404337 0.413085 0.423614 0.432525 0.444916 0.450693 0.455549 0.477733 0.480126 0.497218 0.515623 0.527236 0.536435 0.537803 0.548783 0.553656 0.561189 0.585790 0.591809 0.593379 0.609344 0.620187 0.633116 0.633896 0.648172 0.658390 0.666087 0.679774 0.684554 0.702133 0.724016 0.733188 0.735827 0.741123 0.798273 0.825850 0.839267 0.861727 0.870582 0.881276 0.885682 0.919820 0.924210 0.932369 0.939872 0.957593 0.982637 0.996961 1.015055 1.021492 1.035358 1.039054 1.069287 1.117814 1.126263 1.172692 1.178185 1.193695 1.220337 1.267374 1.282976 1.324952 1.364513 1.368788 1.425129 1.438475 1.460886 1.537257 1.641168 1.736191 22.226451 22.367360 22.463595 22.515580 22.537701 22.545698 22.567217 22.596428 22.623750 22.652432 22.678673 22.682217 22.723695 22.742476 22.758090 31.336697 31.427386 41.443603 41.523173 41.548638 29.116575 29.117113 29.119225 22.046852 22.045736 15.954506 15.952980 15.952653 15.954184 15.953733 15.953408 15.953875 15.954088 15.954067 15.954133 15.952973 15.954327 15.955703 15.955842 15.954072 2.495723 2.331214 2.818392 1.809915 1.608739 1.618686 1.912192 1.804508 1.662525 1.672951 1.745794 1.897904 1.588435 1.784838 1.542960 1.522819 1.681295 1.484376 1.622648 1.622032 1.707309 1.702843 1.811130 1.516493 1.555185 1.403280 1.771434 1.753379 1.504014 1.521199 1.482908 1.302255 1.438352 1.118424 1.562978 1.130102 1.452787 1.470372 1.489245 1.176666 1.217280 2.085632 1.532872 2.381624 1.265295 1.481100 2.499595 2.410580 1.912068 2.337030 1.821578 1.649965 1.416108 1.614039 1.759161 1.705620 2.331081 2.049291 1.755799 1.297797 2.242501 1.633235 1.805909 1.521923 1.179262 1.725820 1.399814 1.584958 1.859334 1.632845 1.946924 1.899590 1.610721 1.586394 1.427832 1.143336 1.582134 1.973293 1.745967 1.772295 1.355445 1.445804 1.730887 1.390137 1.634172 1.729490 1.439816 1.484340 1.638618 1.490752 1.671707 1.661475 1.829948 1.678893 1.776353 1.443324 1.514471 1.720009 1.895440 1.922382 1.526141 1.637553 1.561466 1.628925 2.390809 1.917560 1.729256 2.274083 2.115231 2.201014 1.997382 1.848751 2.041181 2.260125 1.839031 1.947927 1.659547 2.154268 1.743313 1.664812 2.554412 2.081772 2.478667 2.394157 2.411030 2.195537 2.313571 3.116478 2.732689 2.519890 3.223507 2.285027 2.557921 2.283035 2.230381 1.998318 2.592616 2.476543 2.367918 2.452525 2.384158 2.257649 2.191334 2.408447 2.157972 2.367531 2.336288 2.804108 2.435204 2.692641 2.835392 2.839500 2.848246 2.873073 2.683865 2.857192 2.920095 2.838730 3.072419 2.996607 2.924832 3.029950 2.911411 2.920615 2.681922 2.534835 3.108639 2.635579 2.633304 2.813939 2.776369 2.716300 3.009207 3.909457 3.114143 3.027991 3.701402 4.842518 5.091692 5.362792 57.410870 57.407787 57.409974 57.413757 57.407312 57.400285 57.403574 57.402816 57.404564 57.400204 57.397329 57.398867 57.393603 57.381118 57.380625 80.066771 80.068183 105.851839 105.847037 105.838737 9.072807856444D+02 PT2442.600S 2018-02-28T18:16:05.000+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 27 28 29 30 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.300346 -0.183840 -0.183288 0.001577 0.039603 0.359717 0.412588 0.148294 -0.499743 0.312181 -0.459329 -0.400441 -0.355492 -0.374250 -0.372762 -0.243704 -0.208931 -0.360897 -0.357317 0.339960 0.270021 0.299514 0.244856 0.293120 0.263318 0.264346 0.237374 0.242397 0.285553 0.285922 0.00000 -9.98551 -9.97506 -9.96480 -9.96346 -9.96052 -9.95596 -9.94951 -9.94930 -9.94620 -9.94592 -9.94096 -9.93766 -9.93658 -9.93603 -9.93259 -1.11410 -1.01923 -0.95873 -0.84648 -0.82961 -0.79817 -0.77073 -0.74077 -0.72217 -0.71779 -0.70245 -0.65450 -0.62225 -0.60447 -0.58942 -0.56666 -0.55247 -0.51659 -0.51168 -0.49541 -0.48424 -0.47367 -0.46028 -0.45386 -0.43651 -0.43552 -0.42865 -0.42044 -0.41886 -0.41850 -0.41244 -0.40418 -0.38052 -0.36964 -0.36569 -0.35361 -0.34522 -0.33784 -0.32940 -0.32120 -0.27718 -0.27530 -0.26607 -0.26178 -0.25573 -0.24587 -0.24302 -0.21263 -0.19789 -0.14630 -0.11339 -0.08580 -0.07652 -0.04887 -0.04746 0.01278 0.04676 0.06704 0.07060 0.07423 0.08655 0.09025 0.09856 0.11152 0.11407 0.11766 0.13355 0.13663 0.13783 0.14177 0.15016 0.16279 0.16873 0.17356 0.18291 0.19198 0.19778 0.20289 0.20805 0.22828 0.23369 0.24432 0.24766 0.24980 0.26224 0.26985 0.27218 0.28739 0.29259 0.29646 0.29938 0.30398 0.31198 0.31683 0.31757 0.32203 0.32644 0.33532 0.34346 0.34666 0.35402 0.35877 0.36174 0.36791 0.37002 0.37370 0.38812 0.39304 0.39542 0.40070 0.40434 0.41308 0.42361 0.43253 0.44492 0.45069 0.45555 0.47773 0.48013 0.49722 0.51562 0.52724 0.53643 0.53780 0.54878 0.55366 0.56119 0.58579 0.59181 0.59338 0.60934 0.62019 0.63312 0.63390 0.64817 0.65839 0.66609 0.67977 0.68455 0.70213 0.72402 0.73319 0.73583 0.74112 0.79827 0.82585 0.83927 0.86173 0.87058 0.88128 0.88568 0.91982 0.92421 0.93237 0.93987 0.95759 0.98264 0.99696 1.01506 1.02149 1.03536 1.03905 1.06929 1.11781 1.12626 1.17269 1.17818 1.19369 1.22034 1.26737 1.28298 1.32495 1.36451 1.36879 1.42513 1.43848 1.46089 1.53726 1.64117 1.73619 22.22645 22.36736 22.46359 22.51558 22.53770 22.54570 22.56722 22.59643 22.62375 22.65243 22.67867 22.68222 22.72370 22.74248 22.75809 31.33670 31.42739 41.44360 41.52317 41.54864 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 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13274 0.85895 0.97919 0.96719 1.26372 0.89745 1.12669 0.42995 0.24605 0.42578 1.13276 0.85882 0.99154 0.93054 1.28897 0.96492 1.03117 0.40775 0.24952 0.35114 1.13277 0.85882 0.99164 0.93077 1.24816 1.01021 1.02647 0.38549 0.27359 0.34834 1.15942 0.83072 0.86279 0.68210 1.01952 0.96541 1.01487 0.10397 0.05132 0.34993 1.15967 0.83047 0.89502 0.64450 1.00522 0.94483 0.95811 0.17684 0.08950 0.26970 1.17433 0.81390 0.75279 0.43705 0.91337 0.91668 0.78634 -0.17127 -0.22041 0.22765 1.17434 0.81386 0.75784 0.40786 0.92974 0.90817 0.77886 -0.15040 -0.22576 0.20188 1.17432 0.81383 0.75961 0.38352 0.91033 0.84504 0.83513 -0.05201 -0.04243 0.20184 1.17431 0.81393 0.74414 0.59683 0.91290 0.93301 0.78317 0.05236 0.21375 0.24763 1.17439 0.81381 0.75637 0.49007 0.90852 0.89845 0.78216 -0.10742 -0.18023 0.11365 1.17428 0.81403 0.75287 0.53181 0.81898 0.96439 0.83282 0.16552 0.17062 0.20804 1.17438 0.81403 0.75297 0.56129 0.92564 0.92517 0.76288 0.07870 0.15778 0.24182 1.17437 0.81403 0.75461 0.54939 0.90296 0.96554 0.75038 0.08243 0.14397 0.21763 1.17437 0.81399 0.75062 0.57594 0.92473 0.89889 0.79291 0.07223 0.14937 0.21421 1.17437 0.81399 0.75030 0.58229 0.92056 0.90471 0.79124 0.05114 0.15803 0.21180 1.17442 0.81411 0.75616 0.54254 0.92837 0.92680 0.74757 0.04314 0.07635 0.23350 1.17442 0.81413 0.75652 0.54923 0.94833 0.90434 0.74711 0.13399 -0.05138 0.23301 1.17438 0.81401 0.75418 0.57032 0.93078 0.91060 0.77302 0.10945 0.14196 0.19677 1.17438 0.81401 0.75469 0.57113 0.93749 0.90385 0.77270 0.11481 0.12902 0.19794 1.17440 0.81398 0.76843 0.36970 0.77204 0.93910 0.86113 -0.07078 -0.15230 0.14398 0.51416 0.22548 0.50914 0.19477 0.51461 0.24430 0.50540 0.19378 0.51481 0.23277 0.51428 0.23142 0.51474 0.24828 0.51418 0.24534 0.50628 0.20565 0.50612 0.20482 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.327704 -0.207141 -0.206258 -0.040053 0.026152 0.369583 0.403606 0.170821 -0.472038 0.350225 -0.433359 -0.394657 -0.355303 -0.367254 -0.358423 -0.242969 -0.209706 -0.375468 -0.370022 0.380310 0.260354 0.296089 0.241088 0.300814 0.252428 0.254306 0.236980 0.240473 0.288069 0.289057 0.00000 2.04821576e+00 -1.34547094e+00 1.99957061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2060 -3.4198 0.5082 6.2495 -143.1788 -113.2137 -117.4495 -15.9846 2.3303 1.9888 -18.5648 11.4003 7.1645 -15.9846 2.3303 1.9888 411.0188 -42.1903 -1.5155 -14.7700 -32.1412 5.1311 -18.2922 3.7358 8.8403 -0.2948 -10513.6797 -1233.5427 -203.5751 -229.0688 50.9527 -143.5157 16.0959 -7.2628 1.1196 -1793.0712 -1628.8280 -239.5480 -41.1235 25.1697 21.9366 0 -911.5059111 3.09E-9 1.027E-4 -13.8024824,8.4758313,5.3266511,-11.8841832,1.7324931,1.4786072 C01 [X(C15H10N2O3)] 2.0482158 -1.3454709 0.1999571 @ 0.000011963 -0.000090432 -0.000205987 0.000169575 -0.000056649 -0.000048023 0.000157533 0.000091929 0.000008965 0.000149099 0.000341650 0.000499565 -0.000321878 -0.000040033 0.000068691 0.000035558 -0.000016542 -0.000034973 0.000029954 0.000091498 -0.000058151 0.000014959 -0.000197800 -0.000116918 -0.000142602 -0.000046190 0.000092133 0.000057087 0.000028742 -0.000038011 -0.000235971 -0.000146427 -0.000166739 -0.000010342 -0.000001514 0.000012150 -0.000030104 0.000069880 -0.000054544 0.000119940 0.000048282 0.000021992 0.000099220 -0.000027841 0.000039083 0.000025641 -0.000053992 0.000022183 0.000012939 -0.000003065 -0.000000607 -0.000181517 0.000039768 0.000004395 -0.000131108 -0.000032259 0.000003647 0.000105562 0.000001927 -0.000033311 -0.000034799 -0.000036734 -0.000038206 -0.000015843 0.000028508 0.000011981 -0.000022121 -0.000000875 -0.000001799 0.000001507 0.000005306 0.000011032 0.000048955 -0.000042667 0.000018790 0.000017561 0.000038601 -0.000015022 0.000013180 0.000014603 -0.000005258 0.000011110 -0.000019856 0.000003603 0.000022725 -0.000012877 -0.000008039 0.000022218 0.000025059 0.000007379 256.1720999999999 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,11,10,7,6,20,8,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;;s4s7;s6s7;s6;s4s6;s7;s8;s10;s10;s12;s13s16;s14;s15;s5s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000269143 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,11,10,7,6,20,8,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;;s4s7;s6s7;s6;s4s6;s7;s8;s10;s10;s12;s13s16;s14;s15;s5s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25524.inp" -scrdir="/scratch/" chk=000269143-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269143 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000499 0.000103 0.005476 0.001731 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.739255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.0971053713 220 520 220 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,11,10,7,6,20,8,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;;s4s7;s6s7;s6;s4s6;s7;s8;s10;s10;s12;s13s16;s14;s15;s5s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.744849 0.000000 9.239724 2.281876 0.000000 1.331126 8.791798 8.499844 0.000000 8.843049 1.292174 1.291923 7.972548 0.000000 3.667868 6.498350 6.501222 2.452506 5.792526 0.000000 3.688136 8.584916 8.842903 2.474497 8.039650 2.454186 0.000000 2.386907 9.322383 9.300651 1.430488 8.635047 2.843943 1.437981 0.000000 4.178078 7.161009 7.479889 2.846961 6.635866 1.406567 1.429754 2.480943 0.000000 4.862986 5.040848 5.041149 3.791783 4.303844 1.488709 3.833689 4.331729 2.529437 0.000000 2.352826 7.457217 7.131449 1.373302 6.609615 1.423662 2.810152 2.422512 2.439938 2.511545 0.000000 4.840577 9.492918 9.957580 3.765171 9.074247 3.785592 1.433996 2.453714 2.514651 5.043620 4.242773 0.000000 2.772895 10.736176 10.699981 2.452289 10.050940 4.261194 2.496407 1.417599 3.790807 5.748385 3.705308 2.847505 0.000000 6.074439 4.181541 4.803180 4.929166 3.778132 2.529490 4.433395 5.227664 3.029597 1.424214 3.750746 5.399544 6.623494 0.000000 5.162221 4.803731 4.182591 4.346914 3.778802 2.536020 4.943963 5.184861 3.762173 1.424126 2.997702 6.228086 6.559367 2.446956 0.000000 5.031065 10.861678 11.254189 4.242590 10.408284 4.915710 2.462151 2.812115 3.784572 6.278746 5.065802 1.397497 2.456296 6.735375 7.390164 0.000000 4.173175 11.429307 11.592571 3.729410 10.850697 5.108466 2.856835 2.428415 4.285992 6.576946 4.850619 2.454084 1.400635 7.264139 7.533996 1.429524 0.000000 7.263657 2.777004 3.652724 6.195401 2.495514 3.825113 5.825722 6.599344 4.409632 2.465315 4.929354 6.759442 8.004465 1.405304 2.830916 8.113083 8.664232 0.000000 6.513396 3.652416 2.777382 5.739177 2.495262 3.829650 6.226856 6.565590 4.946407 2.465133 4.378787 7.444140 7.951466 2.830018 1.405957 8.669548 8.894162 2.466636 0.000000 7.432031 2.379452 2.379517 6.515028 1.481769 4.310761 6.577355 7.153385 5.186122 2.822075 5.160946 7.653125 8.569464 2.424178 2.424781 8.968121 9.376215 1.412270 1.411755 0.000000 5.271554 6.761377 7.350820 3.940452 6.396556 2.179838 2.184633 3.468105 1.093979 2.769797 3.440681 2.754493 4.675474 2.786127 4.078452 4.144482 4.934495 4.071346 5.052520 5.028914 0.000000 2.505152 7.347641 6.751997 2.072086 6.390615 2.219749 3.897986 3.373394 3.451169 2.777844 1.090539 5.329054 4.523883 4.086356 2.779781 6.105097 5.770873 5.055499 4.063065 5.025223 4.378598 0.000000 5.814321 9.205373 9.876691 4.651285 8.913725 4.143819 2.183616 3.447250 2.746383 5.178926 4.894778 1.095938 3.943442 5.272856 6.439334 2.169565 3.451069 6.551664 7.530780 7.560011 2.531796 5.980291 0.000000 2.396258 11.332294 11.126758 2.640252 10.569046 4.858151 3.467806 2.160355 4.640840 6.310257 4.009185 3.939611 1.092748 7.304530 6.957741 3.465160 2.194125 8.651736 8.358853 9.097967 5.604727 4.618259 5.035485 0.000000 6.245435 4.832715 5.769055 5.023687 4.654094 2.741639 4.078762 5.055664 2.762532 2.183410 4.045809 4.839939 6.381703 1.094621 3.441177 6.186699 6.853622 2.161319 3.924189 3.415111 2.300460 4.583061 4.591408 7.160776 0.000000 4.581356 5.768749 4.832138 3.969066 4.653569 2.754900 5.008692 4.980064 4.050598 2.185063 2.727819 6.356737 6.266520 3.442386 1.094711 7.388263 7.350850 3.925244 2.160915 3.414933 4.573523 2.288127 6.719508 6.527172 4.351900 0.000000 6.098838 11.600897 12.114777 5.337586 11.223126 5.896529 3.454022 3.907138 4.674337 7.200401 6.138442 2.163500 3.441656 7.536637 8.354136 1.095084 2.188119 8.884743 9.594435 9.811348 4.853192 7.187637 2.499993 4.368668 6.902127 8.398687 0.000000 4.827542 12.521610 12.661895 4.613929 11.935671 6.176709 3.951627 3.424265 5.380850 7.652858 5.823699 3.440026 2.164797 8.354262 8.575744 2.189730 1.094859 9.755479 9.947976 10.459222 6.012696 6.683374 4.348707 2.537512 7.931578 8.339544 2.513025 0.000000 8.206268 2.431757 3.974718 7.100578 2.692285 4.716488 6.497417 7.388280 5.101140 3.465113 5.886364 7.283901 8.767618 2.188862 3.923526 8.655820 9.321911 1.092980 3.446523 2.169181 4.593099 6.067691 6.942529 9.472193 2.515607 5.017818 9.344110 10.408531 0.000000 7.016668 3.975042 2.432651 6.393491 2.692437 4.722636 7.118879 7.334986 5.900315 3.464712 5.066570 8.371446 8.682271 3.922682 2.188879 9.553580 9.693271 3.446786 1.093005 2.168958 6.063886 4.578876 8.505373 8.999334 5.016813 2.513759 10.501033 10.722390 4.331765 0.000000 C15H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,11,10,7,6,20,8,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;;s4s7;s6s7;s6;s4s6;s7;s8;s10;s10;s12;s13s16;s14;s15;s5s18s19;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0767225 0.1345734 0.1213363 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= 9870 NPrTT= 51810 LenC2= 8275 LenP2D= 27285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.75D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -911.053185393317 -911.016646063875 0.036539329442 -908.840315478523 2.176330585352 -910.546997815387 -1.706682336864 -910.871199740490 -0.324201925103 -911.334796622144 -0.463596881653 -909.024262449506 2.310534172638 -911.379298770713 -2.355036321207 -911.421565382504 -0.042266611791 -911.499155164762 -0.077589782258 -911.495058810036 0.004096354726 -911.493477038552 0.001581771484 -911.505393327998 -0.011916289446 -911.505786936299 -0.000393608301 -911.505798620546 -0.000011684247 -911.505801670601 -0.000003050055 -911.505912214476 -0.000110543875 -911.505911215777 0.000000998699 -911.505912427192 -0.000001211415 -911.505912507585 -0.000000080393 -911.505912572707 -0.000000065122 -911.505912580326 -0.000000007620 -911.505912584474 -0.000000004148 -911.505912584575 -0.000000000101 -911.505912584606 -0.000000000031 -911.505912585 25 9.072807758133e+02 -4.819071886191e+03 1.653188092422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906134. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.12D-14 1.08D-09 XBig12= 1.57D+03 2.28D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.12D-14 1.08D-09 XBig12= 8.02D+02 5.12D+00. 90 vectors produced by pass 2 Test12= 1.12D-14 1.08D-09 XBig12= 2.71D+00 1.59D-01. 90 vectors produced by pass 3 Test12= 1.12D-14 1.08D-09 XBig12= 2.02D-03 4.39D-03. 85 vectors produced by pass 4 Test12= 1.12D-14 1.08D-09 XBig12= 3.47D-07 4.94D-05. 20 vectors produced by pass 5 Test12= 1.12D-14 1.08D-09 XBig12= 6.18D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.08D-09 XBig12= 9.36D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 468 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.677 -9.095 201.073 0.571 5.399 80.376 774.172 10.386 611.110 -6.002 22.296 144.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2089.400S 2018-02-28T18:24:58.000+01:00 -18.80511 -18.80508 -18.75735 -14.21600 -14.14709 -9.98551 -9.97506 -9.96480 -9.96346 -9.96052 -9.95596 -9.94951 -9.94930 -9.94620 -9.94592 -9.94096 -9.93766 -9.93658 -9.93603 -9.93259 -1.11410 -1.01923 -0.95873 -0.84648 -0.82961 -0.79817 -0.77073 -0.74077 -0.72217 -0.71779 -0.70245 -0.65450 -0.62225 -0.60447 -0.58942 -0.56666 -0.55247 -0.51659 -0.51168 -0.49541 -0.48424 -0.47367 -0.46028 -0.45386 -0.43651 -0.43552 -0.42865 -0.42044 -0.41886 -0.41850 -0.41244 -0.40418 -0.38052 -0.36964 -0.36569 -0.35361 -0.34522 -0.33784 -0.32940 -0.32120 -0.27718 -0.27530 -0.26607 -0.26178 -0.25573 -0.24587 -0.24302 -0.21263 -0.19789 -0.14630 -0.11339 -0.08580 -0.07652 -0.04887 -0.04746 0.01278 0.04676 0.06704 0.07060 0.07423 0.08655 0.09025 0.09856 0.11152 0.11407 0.11766 0.13355 0.13663 0.13783 0.14177 0.15016 0.16279 0.16873 0.17356 0.18291 0.19198 0.19778 0.20289 0.20805 0.22828 0.23369 0.24432 0.24766 0.24979 0.26224 0.26985 0.27218 0.28739 0.29259 0.29646 0.29938 0.30398 0.31198 0.31683 0.31757 0.32203 0.32644 0.33532 0.34346 0.34666 0.35402 0.35876 0.36174 0.36791 0.37002 0.37370 0.38812 0.39304 0.39542 0.40070 0.40434 0.41308 0.42361 0.43253 0.44492 0.45069 0.45555 0.47773 0.48013 0.49722 0.51562 0.52724 0.53644 0.53780 0.54878 0.55366 0.56119 0.58579 0.59181 0.59338 0.60934 0.62019 0.63312 0.63389 0.64817 0.65839 0.66609 0.67977 0.68455 0.70213 0.72402 0.73319 0.73583 0.74112 0.79827 0.82585 0.83927 0.86173 0.87058 0.88128 0.88568 0.91982 0.92421 0.93237 0.93987 0.95759 0.98264 0.99696 1.01506 1.02149 1.03536 1.03905 1.06929 1.11781 1.12626 1.17269 1.17819 1.19369 1.22034 1.26737 1.28298 1.32495 1.36451 1.36879 1.42513 1.43847 1.46089 1.53726 1.64117 1.73619 22.22645 22.36736 22.46359 22.51558 22.53770 22.54570 22.56722 22.59643 22.62375 22.65243 22.67867 22.68222 22.72370 22.74248 22.75809 31.33670 31.42739 41.44360 41.52317 41.54864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.327704 -0.207141 -0.206257 -0.040053 0.026153 0.369586 0.403611 0.170821 -0.472050 0.350217 -0.433358 -0.394658 -0.355305 -0.367252 -0.358422 -0.242968 -0.209705 -0.375467 -0.370014 0.380305 0.260358 0.296088 0.241088 0.300815 0.252429 0.254307 0.236980 0.240472 0.288068 0.289056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.327704 -0.207141 -0.206257 -0.040053 0.026153 0.369586 0.403611 0.170821 -0.211692 0.350217 -0.137270 -0.153570 -0.054490 -0.114823 -0.104115 -0.005988 0.030767 -0.087399 -0.080958 0.380305 0.00000 2.04597247e+00 -1.34715357e+00 2.11225199e-01 4.01677453e+02 -9.09536542e+00 2.01073380e+02 5.71014260e-01 5.39926953e+00 8.03755326e+01 -4.3872 0.0002 0.0003 0.0005 2.5305 6.6399 36.4511 40.9440 64.7112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4499 40.9406 64.7061 74.4611 111.3737 151.5375 185.8364 204.6813 212.1472 255.1315 296.8029 325.8357 358.3049 411.5148 426.5692 429.2065 467.6102 490.7326 508.5402 525.7609 534.5835 583.7602 597.3572 615.0503 627.6866 644.9119 670.7295 678.0550 740.0318 745.3073 754.3335 775.1524 786.6759 848.1854 849.9487 853.1664 859.8889 876.8091 894.0650 911.8244 977.5678 989.6999 995.2446 1002.4787 1004.2543 1017.9049 1052.2379 1083.8785 1095.6468 1116.2194 1156.3274 1165.6337 1186.5031 1206.6251 1220.4308 1226.9756 1260.3105 1294.0366 1301.4755 1333.3542 1338.2659 1365.8378 1395.2762 1411.0716 1419.2904 1432.6886 1451.5964 1489.8386 1502.8784 1568.3976 1579.3773 1591.5737 1608.4447 1622.4784 3133.5383 3148.8662 3150.4084 3152.9266 3158.7151 3165.9830 3183.3570 3185.8653 3186.3473 3202.9629 7.2875 7.7230 6.5735 5.3844 6.0156 6.5345 5.2398 9.4932 6.3258 5.2495 5.6519 6.0066 6.0026 2.9376 8.2951 3.3704 4.1234 6.1427 7.3013 3.4312 7.2571 6.0127 6.2164 4.8570 5.3767 3.3498 4.1792 8.4279 3.8973 4.1449 3.2467 1.4896 9.0877 2.6794 1.3289 1.7755 1.4149 1.7472 1.6381 5.2388 1.3651 1.3389 1.3783 1.3215 3.1116 2.2991 2.5441 2.8208 3.0553 1.3142 1.6791 1.2329 1.5262 2.9760 3.1372 1.6725 1.8584 2.5688 1.2911 2.2881 4.1704 6.1697 6.0775 3.9649 5.0199 3.5886 2.3234 2.8120 4.5478 5.1100 6.9436 7.9554 6.2255 6.8792 1.0870 1.0913 1.0901 1.0901 1.0915 1.0966 1.0948 1.0960 1.0965 1.0923 0.0057 0.0076 0.0162 0.0176 0.0440 0.0884 0.1066 0.2343 0.1677 0.2013 0.2933 0.3757 0.4540 0.2931 0.8893 0.3658 0.5312 0.8716 1.1125 0.5588 1.2219 1.2072 1.3069 1.0825 1.2481 0.8209 1.1077 2.2830 1.2575 1.3565 1.0885 0.5273 3.3136 1.1357 0.5656 0.7614 0.6164 0.7914 0.7715 2.5663 0.7686 0.7727 0.8043 0.7825 1.8490 1.4035 1.6596 1.9524 2.1610 0.9647 1.3228 0.9870 1.2659 2.5529 2.7531 1.4835 1.7392 2.5344 1.2885 2.3967 4.4006 6.7813 6.9710 4.6513 5.9578 4.3398 2.8845 3.6774 6.0520 7.4060 10.2049 11.8731 9.4893 10.6695 6.2883 6.3752 6.3744 6.3850 6.4162 6.4764 6.5364 6.5543 6.5594 6.6025 0.2440 1.6545 1.4168 0.4209 4.2452 0.3396 1.5838 0.1147 1.6284 1.2456 2.7887 1.9358 1.1123 0.0381 3.6819 3.8574 4.8284 1.4300 0.3560 10.4578 10.9702 0.8740 1.5490 6.9283 0.4808 0.9797 22.1361 4.0494 0.7871 0.7948 6.9132 58.6537 41.7245 24.7272 46.1964 50.1814 3.3012 17.2806 7.0943 19.3351 4.4932 3.6865 0.7449 1.0719 1.3817 7.1724 0.3274 15.7608 26.6092 16.1323 5.4375 5.9654 157.6000 48.2742 434.3944 44.3881 0.2259 13.7855 0.5518 4.6169 15.8153 137.7133 8.6977 6.1047 8.0871 29.1529 3.1872 23.7790 25.4682 11.9854 26.1307 2.7325 130.5871 6.0782 0.8381 13.2205 5.4593 6.0678 2.6494 20.4173 0.0378 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