Gaussian 09 GINC-KIMIK2019 CBGUSER 000073780 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14849999999996 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,12.3,13.1,14.1/rA:28NN1N1CCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;s1;s1;s1;s4;s5;s6;s6;s9;s10;s11s12;s2s7;s3s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9282.inp" -scrdir="/scratch/" chk=000073780.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073780 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 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 5 6 14 15 7 16 17 8 18 19 9 10 14 20 21 15 22 23 11 24 12 25 13 26 13 27 28 1.4492 1.4494 1.4106 1.1603 1.1604 1.525 1.0999 1.0961 1.525 1.1 1.096 1.3948 1.3949 1.4704 1.0967 1.0963 1.4705 1.0967 1.0961 1.3948 1.0839 1.3948 1.0838 1.3949 1.0861 1.3948 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 7 7 16 1 1 1 8 8 18 1 1 9 4 4 4 14 14 20 5 5 5 15 15 22 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 14 20 21 20 21 21 15 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 119.1673 120.4169 120.4129 110.8964 108.6294 113.6272 107.6689 112.6574 102.8136 110.8802 108.5509 113.6859 107.6939 112.677 102.7986 120.0006 120.0007 119.9988 111.9567 109.9566 110.3454 109.2136 108.9621 106.2337 111.9494 110.0107 110.3194 109.1945 108.9511 106.2433 119.9987 123.7819 116.2089 119.9996 123.817 116.1728 120.0039 120.0589 119.9366 120.0016 120.063 119.9348 119.9974 119.995 120.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 2 3 2 3 14 15 14 15 7 8 7 8 17 19 17 19 -1 -1 -2 -2 180.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1014 179.9584 179.9578 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 10 10 1 1 9 9 6 6 24 24 6 6 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 16 17 7 16 17 8 18 19 8 18 19 9 10 9 10 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 90.9828 -27.1523 -140.9136 -89.6425 152.2223 38.4611 89.7237 -28.3845 -142.1111 -89.651 152.2409 38.5143 -0.0049 -179.985 179.3619 -0.6182 -179.7227 -58.1296 58.7329 -61.0059 60.5872 177.4498 51.6501 173.2432 -69.8943 -179.7226 -58.1209 58.7703 -61.095 60.5066 177.3979 51.5678 173.1695 -69.9393 -179.9757 1.2496 0.0044 -178.7703 179.9925 1.2198 0.0124 -178.7603 -0.0212 -179.748 178.8437 -0.8831 -0.0124 -179.7483 178.8515 -0.8845 0.0212 -179.9888 179.7483 -0.2617 -0.0044 -179.9944 179.7319 -0.2581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6246 LenP2D= 21073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00435 0.00454 0.01040 0.01158 0.01174 0.01963 0.02034 0.02147 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02477 0.04282 0.04656 0.04830 0.05284 0.05434 0.05583 0.06056 0.06112 0.06227 0.07591 0.07722 0.09230 0.09399 0.12853 0.13014 0.14945 0.15985 0.16000 0.16000 0.16000 0.16004 0.16033 0.16076 0.16685 0.21350 0.21939 0.22000 0.22126 0.22921 0.23110 0.23771 0.25000 0.25156 0.26418 0.27997 0.29888 0.32996 0.33689 0.34016 0.34050 0.34077 0.34107 0.34127 0.35077 0.35227 0.35262 0.35490 0.35530 0.35661 0.35691 0.36029 0.38223 0.38362 0.41925 0.42133 0.43990 0.46432 0.46485 0.46491 0.51286 1.20210 1.27578 RFO step: Lambda=-4.38764668D-06. 1 2 3 0.00174511 0.00000162 0.00000000 0.00000143 0.00000022 0.00000022 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 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 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 2.76925 2.76924 2.67525 2.25488 2.25489 2.96356 2.08696 2.08728 2.96358 2.08698 2.08724 2.70044 2.70046 2.77878 2.08981 2.08871 2.77876 2.08981 2.08869 2.66430 2.06770 2.66430 2.06770 2.67032 2.07094 2.67033 2.07094 2.06807 2.05496 2.11414 2.11409 1.95585 1.90486 1.93728 1.89613 1.90926 1.85739 1.95580 1.90490 1.93731 1.89609 1.90927 1.85741 2.11487 2.11482 2.05349 1.95550 1.90945 1.91242 1.90671 1.90954 1.86815 1.95540 1.90936 1.91250 1.90683 1.90956 1.86812 2.10891 2.11077 2.06350 2.10890 2.11081 2.06347 2.11353 2.07517 2.09448 2.11353 2.07516 2.09448 2.06799 2.10759 2.10761 3.10907 3.11454 3.15894 3.15888 1.71289 -0.38813 -2.42987 -1.42952 2.75264 0.71090 1.71222 -0.38874 -2.43055 -1.42856 2.75367 0.71186 0.00887 -3.13248 -3.13356 0.00827 3.12509 -1.04086 1.00221 -1.05201 1.06522 3.10830 0.96884 3.08608 -1.15403 3.12481 -1.04112 1.00192 -1.05230 1.06495 3.10800 0.96856 3.08582 -1.15432 -3.13865 0.00017 0.00271 3.14154 -3.13925 -0.00044 0.00257 3.14138 -0.00538 3.14018 3.13891 0.00128 -0.00536 3.14025 3.13895 0.00137 0.00262 -3.13898 3.14021 -0.00139 0.00272 -3.13887 3.14025 -0.00133 -0.00008 -0.00006 0.00067 0.00098 0.00095 -0.00004 -0.00009 0.00022 -0.00004 -0.00010 0.00023 0.00027 0.00027 0.00003 0.00010 0.00005 0.00003 0.00010 0.00005 -0.00011 -0.00008 -0.00011 -0.00008 -0.00011 0.00006 -0.00012 0.00006 0.00000 -0.00038 0.00019 0.00020 0.00009 -0.00008 -0.00006 -0.00004 0.00000 0.00008 0.00013 -0.00009 -0.00008 -0.00004 -0.00001 0.00009 0.00014 0.00015 -0.00029 0.00006 0.00012 -0.00010 -0.00008 0.00002 -0.00001 0.00016 0.00013 -0.00014 -0.00015 -0.00001 0.00000 0.00008 -0.00010 0.00001 0.00009 -0.00010 0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 -0.00004 0.00002 0.00002 0.00022 -0.00022 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00000 0.00004 0.00002 0.00000 0.00004 0.00003 0.00000 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00000 0.00002 0.00001 -0.00006 -0.00004 -0.00005 0.00002 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00013 0.00011 0.00044 0.00039 0.00038 0.00026 -0.00021 0.00010 0.00028 -0.00023 0.00010 0.00044 0.00043 0.00000 0.00013 0.00002 -0.00001 0.00014 0.00002 -0.00022 -0.00013 -0.00022 -0.00013 -0.00018 0.00008 -0.00019 0.00008 -0.00006 -0.00142 0.00069 0.00072 0.00008 -0.00028 -0.00046 -0.00034 -0.00005 0.00111 0.00022 -0.00034 -0.00055 -0.00030 -0.00005 0.00107 0.00031 0.00034 -0.00065 0.00022 0.00041 -0.00034 -0.00035 0.00018 -0.00015 0.00027 0.00048 -0.00039 -0.00045 0.00019 -0.00012 0.00023 -0.00047 0.00023 0.00024 -0.00048 0.00024 0.00020 -0.00024 0.00004 0.00020 -0.00024 0.00004 -0.00023 0.00012 0.00011 0.00285 -0.00229 -0.00067 -0.00081 -0.00331 -0.00274 -0.00365 -0.00419 -0.00362 -0.00453 -0.00445 -0.00398 -0.00476 -0.00356 -0.00310 -0.00388 0.00600 0.00578 0.00509 0.00486 0.00134 0.00132 0.00119 0.00080 0.00079 0.00065 0.00191 0.00190 0.00176 0.00155 0.00148 0.00140 0.00106 0.00100 0.00092 0.00214 0.00208 0.00199 -0.00001 -0.00034 0.00020 -0.00012 0.00040 0.00003 0.00018 -0.00019 -0.00041 -0.00020 -0.00009 0.00011 -0.00039 -0.00022 -0.00002 0.00015 0.00020 0.00023 0.00000 0.00002 0.00019 0.00017 0.00002 0.00000 -0.00016 -0.00014 0.00047 0.00031 0.00031 -0.00009 -0.00003 0.00041 -0.00010 -0.00004 0.00042 0.00014 0.00015 0.00001 0.00012 0.00010 0.00002 0.00011 0.00009 0.00002 0.00001 0.00002 0.00001 0.00003 0.00008 0.00003 0.00008 0.00006 0.00028 -0.00014 -0.00015 0.00007 -0.00041 0.00011 0.00002 0.00009 0.00012 -0.00001 -0.00041 0.00016 -0.00001 0.00013 0.00015 0.00009 0.00009 -0.00018 0.00002 0.00015 -0.00026 0.00004 -0.00009 0.00015 0.00006 0.00014 -0.00028 0.00005 -0.00012 0.00015 0.00007 -0.00012 0.00004 0.00008 -0.00012 0.00004 0.00006 -0.00008 0.00002 0.00005 -0.00007 0.00002 -0.00008 0.00004 0.00004 0.00015 -0.00039 -0.00003 0.00097 0.00396 0.00417 0.00421 0.00489 0.00509 0.00513 0.00508 0.00537 0.00535 0.00415 0.00445 0.00443 -0.00417 -0.00422 -0.00321 -0.00326 -0.00131 -0.00114 -0.00102 -0.00177 -0.00160 -0.00148 -0.00156 -0.00140 -0.00128 -0.00141 -0.00121 -0.00110 -0.00193 -0.00173 -0.00163 -0.00170 -0.00150 -0.00139 0.00013 -0.00049 0.00018 -0.00044 0.00012 -0.00054 0.00007 -0.00059 -0.00026 -0.00035 0.00034 0.00025 -0.00023 -0.00035 0.00040 0.00028 0.00009 0.00012 0.00019 0.00022 0.00015 0.00012 0.00027 0.00025 -0.00003 -0.00003 0.00091 0.00070 0.00069 0.00018 -0.00025 0.00050 0.00018 -0.00027 0.00052 0.00058 0.00058 0.00001 0.00025 0.00011 0.00001 0.00025 0.00012 -0.00020 -0.00012 -0.00020 -0.00012 -0.00015 0.00016 -0.00016 0.00016 0.00000 -0.00114 0.00056 0.00058 0.00015 -0.00070 -0.00035 -0.00032 0.00004 0.00123 0.00022 -0.00075 -0.00039 -0.00032 0.00007 0.00122 0.00039 0.00043 -0.00083 0.00024 0.00057 -0.00060 -0.00031 0.00009 0.00000 0.00033 0.00062 -0.00066 -0.00040 0.00007 0.00004 0.00031 -0.00059 0.00028 0.00032 -0.00060 0.00028 0.00026 -0.00032 0.00006 0.00025 -0.00031 0.00006 -0.00031 0.00016 0.00015 0.00300 -0.00267 -0.00070 0.00016 0.00065 0.00143 0.00056 0.00069 0.00147 0.00060 0.00063 0.00139 0.00059 0.00059 0.00135 0.00055 0.00183 0.00156 0.00187 0.00160 0.00003 0.00018 0.00017 -0.00096 -0.00081 -0.00082 0.00035 0.00050 0.00048 0.00014 0.00028 0.00030 -0.00087 -0.00073 -0.00071 0.00044 0.00058 0.00060 0.00012 -0.00083 0.00038 -0.00056 0.00052 -0.00051 0.00025 -0.00078 -0.00067 -0.00056 0.00026 0.00037 -0.00062 -0.00057 0.00038 0.00043 0.00030 0.00035 0.00019 0.00024 0.00034 0.00029 0.00029 0.00024 2.76922 2.76921 2.67617 2.25558 2.25558 2.96374 2.08672 2.08778 2.96376 2.08671 2.08777 2.70102 2.70104 2.77879 2.09005 2.08882 2.77878 2.09006 2.08881 2.66410 2.06758 2.66410 2.06758 2.67017 2.07110 2.67017 2.07110 2.06808 2.05382 2.11470 2.11467 1.95601 1.90417 1.93693 1.89581 1.90930 1.85862 1.95601 1.90416 1.93692 1.89577 1.90934 1.85863 2.11527 2.11525 2.05266 1.95575 1.91001 1.91183 1.90640 1.90963 1.86815 1.95573 1.90998 1.91184 1.90643 1.90963 1.86816 2.10921 2.11018 2.06378 2.10922 2.11021 2.06375 2.11379 2.07485 2.09454 2.11378 2.07485 2.09455 2.06768 2.10775 2.10776 3.11208 3.11187 3.15824 3.15904 1.71354 -0.38670 -2.42932 -1.42883 2.75411 0.71150 1.71285 -0.38735 -2.42996 -1.42797 2.75502 0.71241 0.01071 -3.13092 -3.13169 0.00987 3.12511 -1.04069 1.00238 -1.05298 1.06441 3.10748 0.96919 3.08658 -1.15354 3.12495 -1.04084 1.00222 -1.05317 1.06422 3.10729 0.96901 3.08640 -1.15372 -3.13854 -0.00066 0.00309 3.14097 -3.13873 -0.00096 0.00282 3.14060 -0.00604 3.13962 3.13917 0.00165 -0.00598 3.13968 3.13933 0.00180 0.00292 -3.13863 3.14039 -0.00116 0.00306 -3.13858 3.14054 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000979 0.000159 0.005933 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.576153e-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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 5 6 14 15 7 16 17 8 18 19 9 10 14 20 21 15 22 23 11 24 12 25 13 26 13 27 28 1.4654 1.4654 1.4157 1.1932 1.1932 1.5682 1.1044 1.1045 1.5683 1.1044 1.1045 1.429 1.429 1.4705 1.1059 1.1053 1.4705 1.1059 1.1053 1.4099 1.0942 1.4099 1.0942 1.4131 1.0959 1.4131 1.0959 1.0944 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.001|-DE/DX = 0.0009|-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 = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 4 5 1 1 1 7 7 16 1 1 1 8 8 18 1 1 9 4 4 4 14 14 20 5 5 5 15 15 22 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 14 20 21 20 21 21 15 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 117.7404 121.1313 121.1284 112.062 109.1405 110.9982 108.6405 109.3926 106.4204 112.059 109.1429 110.9997 108.6379 109.3932 106.4218 121.1733 121.1703 117.6564 112.0421 109.4031 109.5739 109.2466 109.4084 107.0369 112.0361 109.3981 109.5782 109.2534 109.4097 107.0356 120.8314 120.9383 118.2301 120.8312 120.9404 118.2282 121.0964 118.8983 120.0049 121.0965 118.8981 120.005 118.487 120.7558 120.7572 -DE/DX = -0.0004|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 2 3 2 14 15 14 7 8 7 17 19 17 -1 -1 -2 178.1368 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 178.4499 180.9939 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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 10 10 1 1 9 9 6 6 24 24 6 6 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 16 17 7 16 17 8 18 19 8 18 19 9 10 9 10 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 98.1413 -22.2384 -139.2214 -81.9055 157.7148 40.7318 98.1028 -22.2734 -139.2604 -81.8504 157.7735 40.7864 0.5084 -179.4779 -179.54 0.4736 179.0542 -59.6372 57.4227 -60.2759 61.0327 178.0926 55.5106 176.8192 -66.121 179.0382 -59.6519 57.406 -60.2925 61.0173 178.0752 55.4945 176.8044 -66.1378 -179.8316 0.0099 0.1553 179.9967 -179.8657 -0.0255 0.1475 179.9877 -0.308 179.919 179.8463 0.0733 -0.3068 179.9231 179.8487 0.0786 0.1501 -179.8503 179.9206 -0.0798 0.1556 -179.844 179.9232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,12.3,13.1,14.1/rA:28NN1N1CCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;s1;s1;s1;s4;s5;s6;s6;s9;s10;s11s12;s2s7;s3s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853120 0.000000 4.853282 8.500161 0.000000 1.449206 3.500378 5.668966 0.000000 1.449428 5.676202 3.500401 2.499692 0.000000 1.410613 5.670361 5.670471 2.481935 2.482079 0.000000 2.449984 2.630708 6.547948 1.525012 3.313762 3.289003 0.000000 2.449936 6.537001 2.630892 3.301546 1.525024 3.288954 4.471821 0.000000 2.429613 5.450307 6.994594 2.842067 3.757266 1.394840 3.458973 4.500177 0.000000 2.429698 6.997546 5.453945 3.757207 2.842176 1.394937 4.504742 3.464378 2.416002 0.000000 3.705277 6.638534 7.955158 4.236781 4.897944 2.415896 4.752454 5.556041 1.394815 2.789662 0.000000 3.705358 7.957921 6.641349 4.897915 4.236877 2.415990 5.559942 4.756191 2.789729 1.394813 2.415932 0.000000 4.200340 7.802651 7.802411 5.089883 5.089937 2.789728 5.662147 5.661777 2.415990 2.415930 1.394875 1.394840 0.000000 3.755293 1.160337 7.588319 2.482841 4.598070 4.586155 1.470372 5.567014 4.491186 5.882956 5.734457 6.879036 6.816089 0.000000 3.755384 7.584163 1.160408 4.589190 2.482837 4.586211 5.574203 1.470485 5.879453 4.495484 6.875864 5.737644 6.815804 6.643896 0.000000 2.080490 3.558158 5.198797 1.099926 2.574009 3.336724 2.133948 3.035976 3.847637 4.477898 5.233689 5.713066 6.025753 2.715529 4.178945 0.000000 2.138879 3.537364 6.404342 1.096070 3.364029 2.710909 2.194274 3.890598 2.598776 4.067763 3.918527 5.014803 4.955083 2.721440 5.281408 1.716380 0.000000 2.079712 5.212506 3.559474 2.577830 1.099959 3.336172 3.052251 2.134309 4.478523 3.845954 5.713555 5.232485 6.025447 4.193707 2.716593 2.377942 3.600077 0.000000 2.139688 6.423169 3.536795 3.369342 1.095964 2.712244 3.913408 2.194443 4.071026 2.597238 5.017878 3.918103 4.956663 5.301584 2.721073 3.599396 4.242039 1.716144 0.000000 2.694452 3.165402 6.090736 2.161060 3.084927 3.696109 1.096733 4.370730 4.176165 4.698182 5.443385 5.853345 6.167721 2.103855 5.238919 2.467189 3.089724 2.543068 3.533382 0.000000 2.704870 3.161437 7.163918 2.165681 3.745701 3.076978 1.096328 5.022091 2.995705 4.236736 4.118534 5.092792 5.044104 2.100369 6.172149 3.053725 2.605074 3.692223 4.129087 1.754145 0.000000 2.695045 6.067600 3.165278 3.067682 2.161726 3.696488 4.361158 1.096691 4.692640 4.182583 5.848619 5.448044 6.167497 5.220362 2.103680 2.521940 3.505124 2.467849 3.090213 4.389457 5.067995 0.000000 2.704521 7.147754 3.161323 3.730763 2.165213 3.076600 5.018570 1.096128 4.229938 3.003798 5.086810 4.124064 5.043293 6.160391 2.100178 3.674930 4.100874 3.053582 2.605107 5.074718 5.408100 1.754061 0.000000 2.721910 4.600029 7.480975 2.539771 4.165515 2.191299 3.017387 4.916824 1.083922 3.422016 2.110880 3.871820 3.371065 3.759385 6.343016 3.547318 2.019058 4.693614 4.662976 3.938046 2.595489 4.891752 4.794838 0.000000 2.722554 7.486241 4.608167 4.165905 2.540408 2.191659 4.924567 3.029285 3.422118 1.083826 3.871626 2.110397 3.370652 6.349133 3.769150 4.692728 4.659120 3.544985 2.013611 4.901805 4.805502 3.950803 2.613390 4.360997 0.000000 4.581564 6.810030 8.976054 4.864241 5.865128 3.400496 5.261730 6.514762 2.154667 3.875717 1.086061 3.399708 2.153421 6.035099 7.876737 5.871363 4.371964 6.618802 6.046788 6.064289 4.558375 6.704206 6.055262 2.417785 4.957521 0.000000 4.581859 8.980488 6.815066 5.865294 4.864486 3.400809 6.520685 5.268045 3.875985 2.154875 3.399889 1.086262 2.153536 7.881715 6.040703 6.618004 6.043156 5.869837 4.370381 6.711671 6.063989 6.071887 4.567857 4.957918 2.417297 4.296023 0.000000 5.286451 8.733519 8.733338 6.148502 6.148604 3.875838 6.673763 6.673420 3.400184 3.400220 2.154083 2.154185 1.086111 7.782466 7.782229 7.093702 5.954805 7.093487 5.956499 7.193164 5.989282 7.192868 5.988511 4.257681 4.257315 2.479843 2.480084 0.000000 0.5044731 0.4797149 0.2565378 -9.95832 -9.95827 -9.95826 -9.95631 -9.95628 -9.91046 -9.91046 -9.90751 -9.90749 -9.89983 -0.90405 -0.86222 -0.86157 -0.79249 -0.76579 -0.73813 -0.69303 -0.68620 -0.64673 -0.60652 -0.56138 -0.54012 -0.51357 -0.50719 -0.47508 -0.46292 -0.45440 -0.44094 -0.43441 -0.42084 -0.40480 -0.40017 -0.39586 -0.38876 -0.35607 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22.42772 22.44468 22.53667 22.55564 22.55808 22.57463 22.63391 22.64026 22.64658 22.69243 22.79501 31.48274 31.48454 31.54704 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.04001 -14.02125 -14.02124 -9.96717 -9.96716 -9.95832 -9.95827 -9.95826 -9.95631 -9.95628 -9.91046 -9.91046 -9.90751 -9.90749 -9.89983 -0.90405 -0.86222 -0.86157 -0.79249 -0.76579 -0.73813 -0.69303 -0.68620 -0.64673 -0.60652 -0.56138 -0.54012 -0.51357 -0.50719 -0.47508 -0.46292 -0.45440 -0.44094 -0.43441 -0.42084 -0.40480 -0.40017 -0.39586 -0.38876 -0.35607 -0.35578 -0.34778 -0.32147 -0.31735 -0.31247 -0.31196 -0.30954 -0.30888 -0.30743 -0.30588 -0.27221 -0.23834 -0.18601 -0.04659 -0.02861 -0.02192 -0.01227 -0.01135 -0.01100 0.05024 0.05466 0.06412 0.08479 0.08785 0.09482 0.10222 0.10775 0.11120 0.12375 0.12790 0.13093 0.13274 0.14474 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0.02874 -0.97642 -0.73842 -0.02039 0.00249 0.04672 1.40237 0.03017 2.34712 0.72405 0.00280 0.70874 -0.00782 -0.26819 -0.00589 0.19446 0.52573 -0.33290 -0.01425 -0.01546 -0.79910 0.01419 -0.00355 0.95515 0.00753 0.07456 -1.42364 -0.01429 1.20674 -0.01595 2.02269 1.73281 1.27947 -0.01594 0.77586 -1.28269 0.00459 0.00366 0.59732 -0.00213 0.04210 -0.00465 -0.32091 -0.40684 0.00529 -0.04415 0.03919 0.94250 1.02559 0.02866 -0.68383 0.01425 0.15224 -0.00449 0.00677 -1.31033 -0.10239 3.21480 0.01636 1.18203 0.04366 1.03538 -0.05754 1.99891 -0.28373 -0.02328 -2.32940 -0.05139 -0.83485 -0.05731 -0.00354 0.00002 -0.02463 0.00000 -0.16700 -0.00176 0.02457 0.00051 0.01027 0.00006 0.04242 0.01473 0.00028 -0.04959 1 N 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 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|27 H 1S|2S|28 H 1S|2S 1.15902 0.83123 0.80135 0.71878 0.97728 0.94394 1.20043 0.11463 0.03417 0.37273 1.16037 0.82965 0.94943 0.72730 0.99514 0.89677 0.84860 0.17064 0.19376 0.21088 1.16037 0.82965 0.94944 0.72737 0.99565 0.89708 0.84770 0.17055 0.19364 0.21111 1.17425 0.81423 0.73296 0.64944 0.83849 0.92250 0.90310 0.08893 0.20986 0.13726 1.17425 0.81423 0.73301 0.64934 0.83910 0.92203 0.90268 0.09152 0.20989 0.13597 1.17436 0.81405 0.77077 0.24972 0.94274 0.83143 0.82570 -0.13275 -0.10301 0.13529 1.17421 0.81418 0.73153 0.62212 0.85955 0.93329 0.91901 0.07453 0.18413 0.11238 1.17421 0.81418 0.73154 0.62187 0.85997 0.93292 0.91910 0.07566 0.18287 0.11178 1.17425 0.81410 0.74656 0.50822 0.91023 0.93156 0.82781 0.16033 0.05079 0.25108 1.17425 0.81410 0.74655 0.50823 0.91011 0.93159 0.82785 0.15972 0.05132 0.25146 1.17439 0.81407 0.75579 0.52524 0.91570 0.92831 0.77644 0.11737 0.02926 0.21948 1.17439 0.81407 0.75580 0.52512 0.91575 0.92825 0.77636 0.11802 0.02871 0.21915 1.17434 0.81417 0.75207 0.51054 0.89368 0.94234 0.80217 0.00457 0.15590 0.20783 1.17461 0.81378 0.78341 0.31967 0.89712 0.83112 0.80708 0.15256 0.19081 0.20049 1.17461 0.81378 0.78341 0.31962 0.89731 0.83134 0.80656 0.15236 0.19081 0.20080 0.51818 0.23463 0.51646 0.22182 0.51816 0.23446 0.51647 0.22179 0.50855 0.23490 0.50762 0.20663 0.50865 0.23508 0.50766 0.20672 0.52215 0.23929 0.52217 0.23959 0.52066 0.24625 0.52058 0.24644 0.52002 0.24534 0.0036 -2.9190 -0.0158 2.9190 -123.9057 -98.4723 -87.2437 -0.0704 2.6087 -0.0742 -20.6985 4.7349 15.9636 -0.0704 2.6087 -0.0742 0.6547 -72.5215 -0.0442 -0.4195 -148.0095 -0.5603 0.0270 13.5468 0.0663 21.3941 -3735.3064 -2639.0524 -224.9917 -0.1971 78.6598 -2.8013 -0.9556 11.6490 0.0949 -1291.7020 -475.7733 -497.1845 -1.0027 10.3181 0.2802 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 0 186.14849999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,12.3,13.1,14.1/rA:28NN1N1CCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;s1;s1;s1;s4;s5;s6;s6;s9;s10;s11s12;s2s7;s3s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.923600 0.000000 4.925426 8.777155 0.000000 1.465424 3.544600 5.784473 0.000000 1.465420 5.783317 3.547082 2.508798 0.000000 1.415683 5.707210 5.708664 2.509331 2.509292 0.000000 2.516602 2.663285 6.795076 1.568248 3.437642 3.293757 0.000000 2.516563 6.792287 2.663389 3.437237 1.568259 3.293157 4.710676 0.000000 2.478021 5.459739 7.087582 2.913199 3.823752 1.429012 3.421596 4.569515 0.000000 2.477993 7.086629 5.461194 3.823762 2.913072 1.429022 4.570380 3.420732 2.445388 0.000000 3.766349 6.650834 8.031038 4.323058 4.978047 2.468813 4.721743 5.601864 1.409889 2.815448 0.000000 3.766328 8.030440 6.651737 4.978087 4.322932 2.468815 5.603107 4.720476 2.815446 1.409886 2.428644 0.000000 4.287843 7.860726 7.861277 5.199075 5.198988 2.872159 5.685748 5.684323 2.458149 2.458151 1.413071 1.413075 0.000000 3.812561 1.193233 7.849971 2.520423 4.699266 4.598867 1.470465 5.814122 4.472027 5.949036 5.718181 6.925758 6.847329 0.000000 3.812468 7.847990 1.193237 4.699017 2.520339 4.598264 5.814381 1.470457 5.948234 4.471041 6.924546 5.716774 6.845846 6.895587 0.000000 2.104375 3.604210 5.341441 1.104373 2.562016 3.383409 2.187737 3.233468 3.950698 4.560688 5.353695 5.815798 6.164639 2.766685 4.329141 0.000000 2.127793 3.564880 6.496992 1.104539 3.352549 2.713362 2.197663 3.980898 2.657786 4.098947 3.995553 5.064000 5.042652 2.742153 5.356504 1.768980 0.000000 2.104410 5.341012 3.606997 2.562184 1.104384 3.383562 3.234044 2.187721 4.560977 3.950777 5.816139 5.353876 6.164938 4.329525 2.766676 2.272249 3.564041 0.000000 2.127794 6.496993 3.568661 3.352726 1.104522 2.713610 3.981688 2.197667 4.099322 2.658058 5.064508 3.995991 5.043195 5.357147 2.741929 3.563996 4.214876 1.768992 0.000000 2.771439 3.209794 6.407509 2.198789 3.251673 3.695794 1.105878 4.672694 4.126949 4.765778 5.391513 5.889285 6.172983 2.111233 5.554153 2.522613 3.105578 2.814104 3.623310 0.000000 2.756982 3.212155 7.381883 2.200574 3.875918 3.043795 1.105298 5.203464 2.867673 4.268967 3.997104 5.087753 4.995840 2.112847 6.371690 3.099856 2.570215 3.912762 4.218617 1.777893 0.000000 2.771427 6.403446 3.208303 3.251039 2.198737 3.695172 4.672263 1.105882 4.764763 4.126115 5.887814 5.390161 6.171352 5.553396 2.111316 2.813243 3.622319 2.522413 3.105528 4.780477 5.299035 0.000000 2.756870 7.378543 3.211922 3.875313 2.200633 3.042926 5.203296 1.105288 4.267645 2.866507 5.085903 3.995316 4.993772 6.371253 2.112850 3.912014 4.217496 3.099877 2.570396 5.299328 5.508533 1.777873 0.000000 2.737964 4.561239 7.574593 2.577004 4.198537 2.201598 2.919607 4.995991 1.094178 3.450647 2.155091 3.909063 3.433300 3.687933 6.415565 3.619046 2.066006 4.732752 4.659508 3.834569 2.397343 4.986931 4.862789 0.000000 2.737952 7.573686 4.563284 4.198532 2.576869 2.201630 4.996647 2.919177 3.450659 1.094178 3.909065 2.155068 3.433289 6.416137 3.687192 4.732482 4.659231 3.618982 2.066020 4.987727 4.863845 3.834256 2.396990 4.379582 0.000000 4.639578 6.781425 9.066781 4.943815 5.944018 3.452490 5.195995 6.576842 2.163822 3.911264 1.095895 3.426978 2.178660 5.980446 7.940127 5.988919 4.450740 6.715384 6.092160 5.974564 4.391212 6.761818 6.081119 2.457053 5.004954 0.000000 4.639548 9.066386 6.782269 5.944039 4.943663 3.452493 6.578133 5.194695 3.911262 2.163817 3.426979 1.095896 2.178666 7.941376 5.978891 6.714992 6.091621 5.989054 4.451146 6.763394 6.083050 5.973189 4.389458 5.004953 2.457015 4.341186 0.000000 5.382221 8.790060 8.790376 6.266687 6.266599 3.966537 6.697225 6.695650 3.450744 3.450754 2.185421 2.185439 1.094378 7.812374 7.810704 7.243063 6.054155 7.243397 6.054758 7.194566 5.939633 7.192727 5.937375 4.332774 4.332769 2.520758 2.520786 0.000000 0.5111142 0.4494728 0.2487516 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 34807 LenC2= 6221 LenP2D= 20946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.07D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -628.185109539951 -628.196513972059 -0.011404432109 -628.321434228311 -0.124920256252 -628.040828809384 0.280605418928 -628.396670015465 -0.355841206081 -628.414579832078 -0.017909816613 -628.414961042672 -0.000381210594 -628.414981943786 -0.000020901114 -628.415061091490 -0.000079147704 -628.415058613367 0.000002478124 -628.415061583959 -0.000002970592 -628.415061601786 -0.000000017827 -628.415061632253 -0.000000030467 -628.415061635955 -0.000000003702 -628.415061636174 -0.000000000219 -628.415061636184 -0.000000000009 -628.415061636192 -0.000000000009 -628.415061636 17 6.259990255308e+02 -3.219857046341e+03 1.085263408765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40800938e-03 -1.14842505e+00 -6.20457495e-03 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 7 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 1 1 0.000258076 -0.012701807 -0.000091321 -0.058822590 0.037563286 0.024013906 0.058779217 0.037575359 -0.023576753 0.012717269 0.014585058 0.007809486 -0.012982845 0.014736586 -0.007999979 0.000041561 0.032226129 -0.000093900 -0.016395485 0.001834305 -0.003505254 0.016550033 0.001991281 0.003512534 -0.018575363 -0.012871479 0.005652658 0.018548238 -0.012909445 -0.005546834 -0.003421657 -0.002816897 0.001551418 0.003512704 -0.002867390 -0.001614988 -0.000000103 -0.019236258 0.000110322 0.056178578 -0.036133345 -0.026129957 -0.056225935 -0.036140938 0.025742958 0.002810211 0.005684932 0.000657727 -0.002568648 -0.007614151 0.000129346 -0.002733326 0.005717225 -0.000752392 0.002472193 -0.007631805 0.000025846 0.002699464 0.003898205 -0.003657465 -0.002280017 -0.005846499 -0.001629156 -0.002812159 0.003932900 0.003593978 0.002333704 -0.005946367 0.001763962 -0.003009417 0.007124569 0.001387688 0.002997771 0.007185649 -0.001438669 -0.005394607 -0.002505489 0.002242894 0.005299519 -0.002418536 -0.002179547 0.000023613 -0.006415078 0.000021491 0.058822590 0.017565339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.428563748840 -628.428874890354 -0.000311141514 -628.428877249346 -0.000002358992 -628.428877902687 -0.000000653341 -628.429004187780 -0.000126285093 -628.429003480361 0.000000707418 -628.429004435274 -0.000000954913 -628.429004479458 -0.000000044184 -628.429004505439 -0.000000025980 -628.429004506641 -0.000000001202 -628.429004506732 -0.000000000091 -628.429004506749 -0.000000000017 -628.429004506758 -0.000000000009 -628.429004507 13 6.250831836510e+02 -3.194606415446e+03 1.073187765095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.047899 -14.026717 -14.026704 -9.973666 -9.973653 -9.966233 -9.962402 -9.962394 -9.961935 -9.961921 -9.916861 -9.916859 -9.915178 -9.915162 -9.907378 -0.898425 -0.849610 -0.848981 -0.782774 -0.757979 -0.732926 -0.687575 -0.685034 -0.645068 -0.607585 -0.558448 -0.536991 -0.506301 -0.500367 -0.477210 -0.461350 -0.452100 -0.439878 -0.436938 -0.416144 -0.402073 -0.393612 -0.392321 -0.385436 -0.365415 -0.358607 -0.342270 -0.327454 -0.315693 -0.313045 -0.309683 -0.306814 -0.305055 -0.301574 -0.301310 -0.271259 -0.236994 -0.188490 -0.050325 -0.038189 -0.033531 -0.022035 -0.021816 -0.021616 0.045369 0.049886 0.060269 0.082474 0.090836 0.093503 0.095357 0.097143 0.109486 0.116828 0.119626 0.126533 0.130556 0.138451 0.146445 0.165644 0.171164 0.176865 0.182687 0.185788 0.191187 0.205487 0.218301 0.234474 0.238914 0.246969 0.252511 0.271057 0.277651 0.281227 0.298710 0.299027 0.306978 0.310744 0.318562 0.329958 0.335012 0.338779 0.353747 0.359157 0.371444 0.373429 0.378921 0.388972 0.390125 0.402941 0.404980 0.409286 0.419390 0.425758 0.431067 0.445601 0.455606 0.463598 0.464890 0.499048 0.500513 0.513168 0.542323 0.544601 0.598304 0.608958 0.611999 0.618800 0.626166 0.635551 0.637805 0.652275 0.652402 0.709477 0.746129 0.778543 0.786318 0.837736 0.865966 0.877203 0.880105 0.898153 0.919121 0.939332 0.945049 0.972771 0.980386 0.999114 1.009034 1.050288 1.063693 1.077043 1.095002 1.125062 1.152679 1.183974 1.193818 1.240919 1.264574 1.282928 1.297760 1.315163 1.349986 1.485333 1.487110 1.532281 22.282859 22.421275 22.430020 22.521290 22.546913 22.551909 22.562949 22.622823 22.627988 22.628419 22.676337 22.766868 31.469980 31.471878 31.536010 22.046954 22.047927 22.047926 15.958173 15.959121 15.957462 15.956719 15.956748 15.949621 15.949745 15.955389 15.956182 15.953914 15.955636 15.956023 1.785766 2.205756 2.219464 1.510840 1.476392 1.573526 1.587275 1.639604 1.548378 1.565431 1.437435 1.466725 1.053949 1.241253 1.431447 1.222697 1.031988 1.412110 1.215303 1.220071 1.221578 1.526341 1.186773 1.187331 1.210727 1.165295 1.081287 1.419309 1.661054 1.960511 1.666272 1.461758 1.479201 1.419231 1.429354 1.317158 1.133662 1.561799 1.361467 1.568455 1.767735 1.714940 1.763932 1.715572 1.155888 1.318767 1.317028 1.335069 1.245880 1.304103 1.244393 1.637725 1.408189 1.712177 1.578063 1.303383 1.155736 1.453137 1.419904 1.495899 1.480909 1.585539 0.958164 1.313748 1.272380 1.275481 1.413264 1.325027 1.521427 1.384064 1.287416 1.571252 1.437233 1.806433 1.529060 1.844609 1.412640 1.836192 1.783885 1.407559 1.522008 1.552171 1.648358 1.672862 1.893156 1.687095 1.911504 1.465743 1.992134 1.526924 1.757057 1.923746 2.017721 1.465019 2.201054 1.707749 1.507871 1.593426 1.706202 1.707434 1.857154 2.035348 2.352226 1.911703 2.053764 3.023071 2.060935 2.162912 2.045574 2.094644 1.799664 1.884060 2.094617 2.955754 2.466701 2.913738 3.277338 3.514048 3.089283 3.440357 3.074210 2.992749 2.954876 3.077060 2.994091 3.162445 2.935647 3.059549 3.053358 2.714712 2.608146 2.788409 2.732990 2.698944 2.651176 2.727022 2.721623 2.747442 3.117004 3.573732 2.871694 3.559068 3.002678 2.931227 2.927559 4.129575 57.409813 57.417436 57.417080 57.395074 57.406445 57.409330 57.405150 57.384769 57.391075 57.380791 57.397337 57.381575 80.061460 80.061118 80.070139 6.250831836510D+02 PT1729.900S Tue Jun 6 23:13:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N 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 H H -0.153564 0.017473 0.017429 -0.471014 -0.472021 0.491694 -0.424935 -0.424104 -0.374935 -0.375180 -0.256059 -0.255628 -0.257617 -0.170646 -0.170608 0.247185 0.261724 0.247377 0.261733 0.256551 0.285748 0.256268 0.285615 0.238560 0.238242 0.233086 0.232987 0.234639 0.00000 -9.96623 -9.96240 -9.96239 -9.96194 -9.96192 -9.91686 -9.91686 -9.91518 -9.91516 -9.90738 -0.89843 -0.84961 -0.84898 -0.78277 -0.75798 -0.73293 -0.68758 -0.68503 -0.64507 -0.60759 -0.55845 -0.53699 -0.50630 -0.50037 -0.47721 -0.46135 -0.45210 -0.43988 -0.43694 -0.41614 -0.40207 -0.39361 -0.39232 -0.38544 -0.36542 -0.35861 -0.34227 -0.32745 -0.31569 -0.31304 -0.30968 -0.30681 -0.30505 -0.30157 -0.30131 -0.27126 -0.23699 -0.18849 -0.05033 -0.03819 -0.03353 -0.02203 -0.02182 -0.02162 0.04537 0.04989 0.06027 0.08247 0.09084 0.09350 0.09536 0.09714 0.10949 0.11683 0.11963 0.12653 0.13056 0.13845 0.14645 0.16564 0.17116 0.17686 0.18269 0.18579 0.19119 0.20549 0.21830 0.23447 0.23891 0.24697 0.25251 0.27106 0.27765 0.28123 0.29871 0.29903 0.30698 0.31074 0.31856 0.32996 0.33501 0.33878 0.35375 0.35916 0.37144 0.37343 0.37892 0.38897 0.39013 0.40294 0.40498 0.40929 0.41939 0.42576 0.43107 0.44560 0.45561 0.46360 0.46489 0.49905 0.50051 0.51317 0.54232 0.54460 0.59830 0.60896 0.61200 0.61880 0.62617 0.63555 0.63781 0.65227 0.65240 0.70948 0.74613 0.77854 0.78632 0.83774 0.86597 0.87720 0.88011 0.89815 0.91912 0.93933 0.94505 0.97277 0.98039 0.99911 1.00903 1.05029 1.06369 1.07704 1.09500 1.12506 1.15268 1.18397 1.19382 1.24092 1.26457 1.28293 1.29776 1.31516 1.34999 1.48533 1.48711 1.53228 22.28286 22.42128 22.43002 22.52129 22.54691 22.55191 22.56295 22.62282 22.62799 22.62842 22.67634 22.76687 31.46998 31.47188 31.53601 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.04790 -14.02672 -14.02670 -9.97367 -9.97365 -9.96623 -9.96240 -9.96239 -9.96194 -9.96192 -9.91686 -9.91686 -9.91518 -9.91516 -9.90738 -0.89843 -0.84961 -0.84898 -0.78277 -0.75798 -0.73293 -0.68758 -0.68503 -0.64507 -0.60759 -0.55845 -0.53699 -0.50630 -0.50037 -0.47721 -0.46135 -0.45210 -0.43988 -0.43694 -0.41614 -0.40207 -0.39361 -0.39232 -0.38544 -0.36542 -0.35861 -0.34227 -0.32745 -0.31569 -0.31304 -0.30968 -0.30681 -0.30505 -0.30157 -0.30131 -0.27126 -0.23699 -0.18849 -0.05033 -0.03819 -0.03353 -0.02203 -0.02182 -0.02162 0.04537 0.04989 0.06027 0.08247 0.09084 0.09350 0.09536 0.09714 0.10949 0.11683 0.11963 0.12653 0.13056 0.13845 0.14645 0.16564 0.17116 0.17686 0.18269 0.18579 0.19119 0.20549 0.21830 0.23447 0.23891 0.24697 0.25251 0.27106 0.27765 0.28123 0.29871 0.29903 0.30698 0.31074 0.31856 0.32996 0.33501 0.33878 0.35375 0.35916 0.37144 0.37343 0.37892 0.38897 0.39013 0.40294 0.40498 0.40929 0.41939 0.42576 0.43107 0.44560 0.45561 0.46360 0.46489 0.49905 0.50051 0.51317 0.54232 0.54460 0.59830 0.60896 0.61200 0.61880 0.62617 0.63555 0.63781 0.65227 0.65240 0.70948 0.74613 0.77854 0.78632 0.83774 0.86597 0.87720 0.88011 0.89815 0.91912 0.93933 0.94505 0.97277 0.98039 0.99911 1.00903 1.05029 1.06369 1.07704 1.09500 1.12506 1.15268 1.18397 1.19382 1.24092 1.26457 1.28293 1.29776 1.31516 1.34999 1.48533 1.48711 1.53228 22.28286 22.42128 22.43002 22.52129 22.54691 22.55191 22.56295 22.62282 22.62799 22.62842 22.67634 22.76687 31.46998 31.47188 31.53601 0.59308 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.10952 0.00000 0.01138 0.01599 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 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|27 H 1S|2S|28 H 1S|2S 1.15906 0.83122 0.80273 0.72775 0.96340 0.93818 1.20102 0.11280 0.03001 0.38300 1.16045 0.82961 0.95483 0.74964 0.97621 0.88588 0.84351 0.18135 0.20571 0.22174 1.16045 0.82961 0.95483 0.74964 0.97567 0.88666 0.84325 0.18146 0.20547 0.22175 1.17432 0.81425 0.73306 0.66460 0.82064 0.91727 0.89396 0.08265 0.20935 0.13888 1.17432 0.81425 0.73306 0.66461 0.82141 0.91666 0.89382 0.08340 0.20884 0.13868 1.17441 0.81413 0.76705 0.30104 0.93259 0.82249 0.81272 -0.13967 -0.10017 0.15453 1.17425 0.81420 0.72919 0.63883 0.84758 0.93197 0.91146 0.06478 0.18568 0.12391 1.17425 0.81420 0.72917 0.63890 0.84813 0.93161 0.91130 0.06527 0.18530 0.12385 1.17431 0.81413 0.74612 0.52798 0.89890 0.92015 0.81880 0.15469 0.04980 0.26068 1.17431 0.81413 0.74612 0.52796 0.89869 0.92030 0.81886 0.15418 0.05009 0.26088 1.17443 0.81410 0.75547 0.53775 0.91388 0.91780 0.76858 0.10620 0.02558 0.22414 1.17443 0.81410 0.75547 0.53776 0.91397 0.91773 0.76856 0.10703 0.02496 0.22395 1.17438 0.81420 0.75131 0.52938 0.88679 0.93547 0.79387 0.00854 0.14980 0.21972 1.17466 0.81383 0.78750 0.33089 0.88598 0.81929 0.79806 0.14643 0.19049 0.20211 1.17466 0.81383 0.78748 0.33087 0.88561 0.81988 0.79785 0.14655 0.19007 0.20249 0.51490 0.23802 0.51376 0.23666 0.51490 0.23801 0.51378 0.23666 0.50418 0.23879 0.50369 0.21307 0.50416 0.23869 0.50369 0.21301 0.51848 0.25290 0.51849 0.25289 0.51618 0.25731 0.51618 0.25731 0.51537 0.25208 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 N 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 H H -0.149178 -0.008924 -0.008795 -0.448987 -0.449032 0.460881 -0.421857 -0.421997 -0.365549 -0.365522 -0.237934 -0.237966 -0.263466 -0.149232 -0.149285 0.247080 0.249575 0.247093 0.249561 0.257031 0.283243 0.257147 0.283299 0.228615 0.228629 0.226508 0.226511 0.232551 0.00000 2.18607348e-03 -1.12511997e+00 -1.30243508e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0056 -2.8598 -0.0033 2.8598 -126.1556 -97.3618 -88.3446 -0.0705 3.4528 -0.0062 -22.2016 6.5922 15.6094 -0.0705 3.4528 -0.0062 0.9464 -71.4707 0.0897 -0.5037 -152.4378 -0.0060 -0.0681 14.2674 0.2502 22.0504 -4051.5650 -2585.8219 -220.1974 -0.4092 87.3309 -3.2645 1.1912 7.1691 1.6003 -1324.8316 -513.4365 -497.4058 0.7915 11.9869 0.0267 0 -628.4290045 6.09E-9 2.483E-4 -16.5063256,4.90114,11.6051856,-0.0524053,2.5670704,-0.0045974 C01 [X(C12H13N3)] 0.0021861 -1.12512 -0.0013024 @ -0.000029471 0.000457189 -0.000009125 -0.000808342 0.000506929 0.000235446 0.000736643 0.000448047 -0.000403320 0.000073569 0.000252502 -0.000119132 -0.000070126 0.000244883 0.000162017 0.000013093 -0.000010580 0.000017026 0.000060933 0.000084688 0.000074427 -0.000119747 0.000040508 -0.000289695 -0.000265885 -0.000447351 -0.000025940 0.000258628 -0.000449371 0.000020105 0.000211558 0.000109023 -0.000067611 -0.000213153 0.000101525 0.000065193 0.000002564 0.000016563 -0.000000366 0.000802289 -0.000493636 -0.000192893 -0.000680331 -0.000382370 0.000570943 0.000059377 -0.000062223 -0.000173934 -0.000057396 -0.000176608 0.000155945 -0.000062636 -0.000074248 0.000175149 0.000054144 -0.000182875 -0.000165604 -0.000032012 0.000055969 -0.000115997 0.000030074 -0.000063673 0.000007117 0.000066152 0.000088503 0.000108804 -0.000028049 -0.000069691 -0.000023653 0.000100336 0.000008413 -0.000012200 -0.000101775 0.000008531 0.000010125 -0.000056700 -0.000006362 0.000030436 0.000055463 -0.000006243 -0.000031700 0.000000801 0.000001959 -0.000001561 186.14849999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,12.3,13.1,14.1/rA:28NN1N1CCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;s1;s1;s1;s4;s5;s6;s6;s9;s10;s11s12;s2s7;s3s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000073780 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,12.3,13.1,14.1/rA:28NN1N1CCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;s1;s1;s1;s4;s5;s6;s6;s9;s10;s11s12;s2s7;s3s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6938.inp" -scrdir="/scratch/" chk=000073780-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 000073780 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 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000809 0.000248 0.008148 0.002634 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.273732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.9064628116 176 412 176 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,12.3,13.1,14.1/rA:28NN1N1CCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;s1;s1;s1;s4;s5;s6;s6;s9;s10;s11s12;s2s7;s3s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.923600 0.000000 4.925426 8.777155 0.000000 1.465424 3.544600 5.784473 0.000000 1.465420 5.783317 3.547082 2.508798 0.000000 1.415684 5.707210 5.708663 2.509332 2.509292 0.000000 2.516603 2.663285 6.795076 1.568248 3.437642 3.293757 0.000000 2.516562 6.792287 2.663389 3.437237 1.568259 3.293157 4.710676 0.000000 2.478021 5.459739 7.087581 2.913198 3.823752 1.429012 3.421595 4.569514 0.000000 2.477993 7.086629 5.461194 3.823761 2.913072 1.429021 4.570380 3.420732 2.445388 0.000000 3.766349 6.650834 8.031037 4.323057 4.978048 2.468813 4.721743 5.601864 1.409890 2.815448 0.000000 3.766328 8.030440 6.651738 4.978086 4.322932 2.468815 5.603106 4.720476 2.815445 1.409886 2.428644 0.000000 4.287843 7.860726 7.861276 5.199075 5.198989 2.872159 5.685748 5.684323 2.458150 2.458151 1.413072 1.413074 0.000000 3.812562 1.193233 7.849972 2.520423 4.699267 4.598868 1.470465 5.814122 4.472027 5.949036 5.718181 6.925758 6.847330 0.000000 3.812468 7.847990 1.193237 4.699017 2.520338 4.598264 5.814381 1.470457 5.948233 4.471040 6.924546 5.716774 6.845845 6.895587 0.000000 2.104374 3.604210 5.341441 1.104373 2.562016 3.383410 2.187738 3.233468 3.950698 4.560688 5.353696 5.815798 6.164640 2.766685 4.329141 0.000000 2.127793 3.564880 6.496992 1.104539 3.352549 2.713363 2.197663 3.980898 2.657786 4.098947 3.995554 5.064000 5.042653 2.742153 5.356503 1.768979 0.000000 2.104410 5.341012 3.606997 2.562184 1.104383 3.383562 3.234044 2.187720 4.560976 3.950776 5.816138 5.353876 6.164938 4.329525 2.766675 2.272249 3.564041 0.000000 2.127794 6.496993 3.568661 3.352726 1.104521 2.713609 3.981687 2.197667 4.099322 2.658058 5.064508 3.995991 5.043195 5.357147 2.741929 3.563996 4.214875 1.768992 0.000000 2.771440 3.209794 6.407509 2.198789 3.251673 3.695794 1.105878 4.672694 4.126949 4.765778 5.391513 5.889285 6.172983 2.111233 5.554153 2.522614 3.105578 2.814104 3.623310 0.000000 2.756982 3.212154 7.381883 2.200573 3.875918 3.043795 1.105297 5.203464 2.867673 4.268967 3.997105 5.087753 4.995841 2.112847 6.371690 3.099856 2.570215 3.912762 4.218617 1.777893 0.000000 2.771427 6.403446 3.208304 3.251039 2.198737 3.695172 4.672263 1.105882 4.764763 4.126115 5.887815 5.390161 6.171353 5.553396 2.111316 2.813243 3.622319 2.522413 3.105529 4.780477 5.299035 0.000000 2.756869 7.378543 3.211921 3.875313 2.200633 3.042926 5.203297 1.105288 4.267645 2.866507 5.085903 3.995316 4.993773 6.371253 2.112850 3.912014 4.217496 3.099876 2.570395 5.299328 5.508534 1.777873 0.000000 2.737964 4.561238 7.574593 2.577004 4.198537 2.201599 2.919607 4.995990 1.094178 3.450647 2.155091 3.909063 3.433301 3.687934 6.415565 3.619046 2.066006 4.732751 4.659508 3.834570 2.397343 4.986931 4.862789 0.000000 2.737952 7.573685 4.563283 4.198531 2.576869 2.201629 4.996647 2.919177 3.450659 1.094178 3.909065 2.155069 3.433289 6.416137 3.687191 4.732482 4.659231 3.618982 2.066020 4.987727 4.863845 3.834256 2.396990 4.379582 0.000000 4.639579 6.781425 9.066781 4.943815 5.944019 3.452490 5.195995 6.576842 2.163822 3.911264 1.095895 3.426977 2.178661 5.980447 7.940127 5.988919 4.450741 6.715384 6.092160 5.974565 4.391213 6.761818 6.081119 2.457053 5.004954 0.000000 4.639548 9.066385 6.782268 5.944039 4.943663 3.452492 6.578133 5.194695 3.911262 2.163817 3.426979 1.095895 2.178665 7.941376 5.978890 6.714992 6.091621 5.989054 4.451146 6.763393 6.083050 5.973189 4.389459 5.004953 2.457015 4.341186 0.000000 5.382221 8.790060 8.790376 6.266687 6.266599 3.966537 6.697225 6.695650 3.450744 3.450754 2.185422 2.185438 1.094378 7.812375 7.810704 7.243063 6.054155 7.243397 6.054758 7.194566 5.939634 7.192727 5.937375 4.332774 4.332769 2.520758 2.520786 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,4,5,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,6.3,7.3,8.2,9.2,12.3,13.1,14.1/rA:28NN1N1CCC3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;s1;s1;s1;s4;s5;s6;s6;s9;s10;s11s12;s2s7;s3s8;s4;s4;s5;s5;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5111141 0.4494728 0.2487516 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= 6786 NPrTT= 34807 LenC2= 6221 LenP2D= 20946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.07D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -628.216804249578 -628.201417299430 0.015386950148 -628.331657351382 -0.130240051952 -628.388212858317 -0.056555506935 -628.424629275265 -0.036416416948 -628.428607885629 -0.003978610364 -628.428867691254 -0.000259805625 -628.428875096850 -0.000007405596 -628.428877412961 -0.000002316111 -628.429004748778 -0.000127335818 -628.429004915160 -0.000000166382 -628.429004931611 -0.000000016450 -628.429004980631 -0.000000049020 -628.429005002636 -0.000000022005 -628.429005003430 -0.000000000794 -628.429005003520 -0.000000000089 -628.429005003526 -0.000000000006 -628.429005004 17 6.250831813254e+02 -3.194606403461e+03 1.073187754320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 3.32D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 1.43D+02 2.82D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 7.92D-01 1.14D-01. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 4.20D-04 2.64D-03. 53 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 7.65D-08 3.50D-05. 8 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 1.04D-11 2.63D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 1.18D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.832 0.024 181.610 18.721 -0.011 84.835 307.752 0.004 321.708 62.513 0.004 145.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1441.700S Tue Jun 6 23:20:17 2017 -14.04790 -14.02672 -14.02670 -9.97367 -9.97365 -9.96623 -9.96240 -9.96239 -9.96194 -9.96192 -9.91686 -9.91686 -9.91518 -9.91516 -9.90738 -0.89843 -0.84961 -0.84898 -0.78277 -0.75798 -0.73293 -0.68758 -0.68503 -0.64507 -0.60759 -0.55845 -0.53699 -0.50630 -0.50037 -0.47721 -0.46135 -0.45210 -0.43988 -0.43694 -0.41614 -0.40207 -0.39361 -0.39232 -0.38544 -0.36542 -0.35861 -0.34227 -0.32745 -0.31569 -0.31304 -0.30968 -0.30681 -0.30505 -0.30157 -0.30131 -0.27126 -0.23699 -0.18849 -0.05033 -0.03819 -0.03353 -0.02203 -0.02182 -0.02162 0.04537 0.04989 0.06027 0.08247 0.09084 0.09350 0.09536 0.09714 0.10949 0.11683 0.11963 0.12653 0.13056 0.13845 0.14645 0.16564 0.17116 0.17686 0.18269 0.18579 0.19119 0.20549 0.21830 0.23447 0.23891 0.24697 0.25251 0.27106 0.27765 0.28123 0.29871 0.29903 0.30698 0.31074 0.31856 0.32996 0.33501 0.33878 0.35375 0.35916 0.37144 0.37343 0.37892 0.38897 0.39013 0.40294 0.40498 0.40929 0.41939 0.42576 0.43107 0.44560 0.45561 0.46360 0.46489 0.49905 0.50051 0.51317 0.54232 0.54460 0.59830 0.60896 0.61200 0.61880 0.62617 0.63555 0.63781 0.65227 0.65240 0.70948 0.74613 0.77854 0.78632 0.83774 0.86597 0.87720 0.88011 0.89815 0.91912 0.93933 0.94505 0.97277 0.98039 0.99911 1.00903 1.05029 1.06369 1.07704 1.09500 1.12506 1.15268 1.18397 1.19382 1.24092 1.26457 1.28293 1.29776 1.31516 1.34999 1.48533 1.48711 1.53228 22.28286 22.42128 22.43002 22.52129 22.54691 22.55191 22.56295 22.62282 22.62799 22.62842 22.67634 22.76687 31.46998 31.47188 31.53601 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 N 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 H H -0.149185 -0.008922 -0.008796 -0.448984 -0.449026 0.460888 -0.421857 -0.422001 -0.365551 -0.365526 -0.237936 -0.237964 -0.263466 -0.149233 -0.149284 0.247079 0.249574 0.247092 0.249559 0.257031 0.283242 0.257147 0.283300 0.228616 0.228631 0.226509 0.226510 0.232551 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 N N N C C C C C C C C C C C C -0.149185 -0.008922 -0.008796 0.047669 0.047626 0.460888 0.118417 0.118446 -0.136935 -0.136895 -0.011427 -0.011454 -0.030915 -0.149233 -0.149284 0.00000 1.71766390e-04 1.12511906e+00 2.72771619e-03 1.69831875e+02 2.38283314e-02 1.81610097e+02 1.87211115e+01 -1.06243221e-02 8.48349774e+01 -6.6631 -0.0004 0.0001 0.0004 7.1012 12.1362 29.1892 43.3199 44.9857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1861 43.3146 44.9552 52.7440 97.9116 118.6834 145.7854 164.4501 197.9250 243.7596 285.1757 362.0881 365.7561 383.1327 399.0539 422.2259 461.6148 465.7620 514.1612 565.5008 587.8186 615.2012 696.4968 746.6104 754.4292 771.9520 781.4353 815.8772 876.1077 936.6843 943.4367 958.4820 968.3751 978.2467 981.2943 990.7282 993.6415 1024.4622 1032.0464 1084.8616 1096.3582 1163.3269 1176.6279 1200.4522 1207.8233 1234.3828 1277.0865 1278.0345 1283.4551 1301.9268 1341.6852 1356.2449 1361.1713 1381.2256 1387.8134 1446.9477 1450.3299 1451.7721 1486.3586 1496.2503 1511.4901 1581.5287 1619.4127 2198.5232 2198.8356 3003.1570 3005.0278 3013.0062 3016.0495 3054.1073 3057.1475 3076.4470 3080.3901 3128.4799 3134.1252 3153.4694 3157.3521 3172.4931 9.4295 6.1458 6.3341 3.5492 2.8333 3.0528 6.7482 5.7285 4.1919 5.4605 2.8253 2.8603 3.8616 4.2893 3.1427 3.0842 5.8191 5.1525 3.0462 3.7755 5.2917 6.4052 1.8625 3.4655 1.8473 1.2022 1.3530 1.2510 1.4406 4.9428 4.6931 1.4679 3.1666 5.4743 1.3101 3.9271 4.7908 1.8106 2.2956 1.8313 1.7099 1.5068 1.0521 1.4421 1.1205 1.7418 1.3153 1.3366 1.2885 1.2058 1.3826 1.2333 1.3564 6.6287 1.6871 1.3862 1.0883 1.6354 1.1004 2.0762 1.1977 5.9819 6.0191 12.4193 12.4212 1.0598 1.0598 1.0592 1.0603 1.1021 1.1012 1.1048 1.1045 1.0846 1.0880 1.0911 1.0948 1.1010 0.0047 0.0068 0.0075 0.0058 0.0160 0.0253 0.0845 0.0913 0.0968 0.1912 0.1354 0.2210 0.3044 0.3710 0.2949 0.3240 0.7306 0.6586 0.4745 0.7114 1.0773 1.4283 0.5323 1.1382 0.6195 0.4221 0.4868 0.4906 0.6515 2.5551 2.4611 0.7946 1.7496 3.0866 0.7433 2.2711 2.7868 1.1196 1.4406 1.2699 1.2110 1.2014 0.8582 1.2244 0.9631 1.5637 1.2639 1.2863 1.2506 1.2042 1.4664 1.3366 1.4807 7.4509 1.9145 1.7100 1.3488 2.0309 1.4324 2.7385 1.6121 8.8154 9.3003 35.3680 35.3834 5.6316 5.6388 5.6656 5.6827 6.0569 6.0637 6.1606 6.1746 6.2544 6.2964 6.3927 6.4302 6.5287 4.5956 3.3938 3.3441 2.9372 0.9543 4.6213 0.0008 14.2841 0.2162 0.0063 0.7183 0.1637 3.2995 5.8234 0.1463 0.0367 4.5832 21.3103 4.7547 0.5126 12.4740 0.7317 38.4025 4.8650 87.3117 2.8351 13.6859 0.0049 5.4372 5.8280 1.9746 1.8931 8.3748 8.2133 0.1643 18.5455 13.1346 16.7756 17.0516 0.0536 1.0660 61.9642 1.2940 35.3691 5.5176 40.0240 11.5259 0.3544 51.1402 10.1441 4.6106 46.6534 93.7118 5.8619 24.2641 14.5901 0.4085 10.2131 27.2653 118.3820 55.9755 12.2983 160.9387 31.9887 13.8342 3.4076 2.7520 40.5596 11.9667 1.1266 1.5914 12.7765 21.2060 9.2167 2.4150 29.3102 43.1827 7.1124 7 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 1 1 0.00 -0.13 0.00 -0.26 0.37 0.00 0.26 0.37 0.00 -0.02 -0.11 0.03 0.02 -0.11 -0.03 0.00 -0.13 0.00 -0.04 0.00 0.03 0.04 0.00 -0.03 0.02 -0.13 -0.06 -0.02 -0.13 0.06 0.02 -0.13 -0.05 -0.02 -0.13 0.05 0.00 -0.13 0.00 -0.15 0.20 0.02 0.15 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