Gaussian 09 GINC-KIMIK2035 CBGUSER 000285779 EM64L-G09RevD.01 28-Mar-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 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s3s4;s4;s5;s1s2s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20673.inp" -scrdir="/scratch/" chk=000285779.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 000285779 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (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 1 1 2 3 3 4 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 8 8 5 19 5 6 8 7 9 10 11 12 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 29 1.4188 1.4512 1.195 1.4368 1.0225 1.3697 1.4581 1.476 1.4654 1.4062 1.4071 1.4055 1.4046 1.3966 1.0892 1.3958 1.0916 1.3962 1.0917 1.397 1.0916 1.3983 1.089 1.399 1.0894 1.3994 1.0899 1.3987 1.0899 1.0881 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 5 5 6 3 3 4 4 4 9 5 5 11 1 1 2 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 3 3 3 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 8 5 19 19 6 8 8 4 7 7 9 10 10 11 12 12 2 4 4 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 107.7135 107.2738 106.2057 118.3564 130.1173 107.8054 122.0694 109.9623 118.5108 131.4341 120.5388 119.9381 119.5213 119.4893 120.3821 120.1281 116.2003 106.1246 137.6657 120.02 120.0955 119.8817 120.0293 120.0082 119.9561 119.7149 119.9651 120.3183 119.7153 120.0848 120.1969 120.3111 119.7372 119.9511 120.3009 119.7213 119.9771 120.1722 119.8147 120.0128 120.1708 119.8032 120.0259 119.8104 120.1175 120.0708 120.0972 119.9355 119.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 3 3 1 1 19 19 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 8 8 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 19 2 4 4 7 4 7 3 7 3 7 9 10 9 10 1 2 1 2 11 12 11 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 14 28 14 28 13 28 13 28 16 29 16 29 15 29 15 29 10.2357 137.7058 174.6485 -6.267 -10.6953 172.4106 -130.6921 52.4138 -172.3016 4.0574 6.672 -176.969 31.4645 -149.032 -147.3822 32.1213 -0.246 178.5341 178.8277 -2.3921 -136.5702 43.1735 47.3248 -132.9316 -179.6347 0.9793 0.8598 -178.5262 179.6009 -1.3172 -0.8906 178.1914 179.31 -1.1677 -0.4344 179.0879 -179.514 1.1201 0.2281 -179.1378 -0.2161 -179.9227 179.1713 -0.5354 0.2775 179.9925 -178.8049 0.9101 0.2927 -179.9061 -179.228 0.5733 0.1206 -179.7752 179.4858 -0.4101 -0.4022 -179.9954 179.3038 -0.2894 0.3713 179.9647 -179.343 0.2504 0.0547 179.9046 -179.7462 0.1038 -0.2629 179.8872 179.6327 -0.2171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7778 LenP2D= 26117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00866 0.01018 0.01196 0.01469 0.01605 0.01637 0.01808 0.01929 0.02029 0.02043 0.02064 0.02073 0.02080 0.02096 0.02104 0.02105 0.02107 0.02111 0.02116 0.02117 0.02122 0.02122 0.02126 0.02130 0.02951 0.04721 0.12376 0.15927 0.15984 0.15998 0.15999 0.16000 0.16000 0.16000 0.16010 0.16020 0.16051 0.18267 0.21973 0.22000 0.22009 0.22020 0.23429 0.23559 0.24421 0.24860 0.24982 0.25156 0.27046 0.27648 0.32362 0.33823 0.34630 0.34654 0.34666 0.34819 0.34825 0.34845 0.34895 0.34952 0.35046 0.35422 0.36581 0.37574 0.37776 0.41269 0.41457 0.41594 0.41658 0.43200 0.43863 0.44965 0.45162 0.45312 0.45872 0.45924 0.46141 0.46235 0.50653 0.53857 0.99875 RFO step: Lambda=-1.35256079D-06. 1 2 3 0.00307324 0.00000451 0.00000000 0.00000282 0.00000102 0.00000102 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 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.73019 2.82143 2.34731 2.64221 1.93862 2.64374 2.79144 2.77062 2.79210 2.69167 2.69064 2.68639 2.68795 2.66384 2.06914 2.66664 2.06730 2.66303 2.06823 2.66779 2.07104 2.67423 2.07088 2.67157 2.07051 2.67558 2.06956 2.67183 2.06977 2.07042 2.06997 1.84000 1.91540 1.93667 2.14585 2.25988 1.88904 2.13302 1.91619 2.04672 2.32012 2.11857 2.09693 2.06729 2.10305 2.09650 2.08241 2.06882 1.85465 2.35938 2.10765 2.08959 2.08574 2.10436 2.08482 2.09393 2.09705 2.08762 2.09851 2.09901 2.08627 2.09740 2.10037 2.08732 2.09540 2.10327 2.08525 2.09465 2.10054 2.08755 2.09509 2.09699 2.08992 2.09625 2.08318 2.09950 2.10044 2.09037 2.09634 2.09648 0.10205 2.53053 3.08573 -0.03209 -0.13727 2.98801 -2.46349 0.66179 -2.97422 0.18718 0.11383 -3.00796 0.51557 -2.65658 -2.56591 0.54513 -0.04783 3.12340 3.04492 -0.06703 -2.44379 0.64431 0.67684 -2.51824 3.13426 0.01409 0.02272 -3.09745 -3.13326 -0.00547 -0.02133 3.10645 3.09380 -0.04278 0.00528 -3.13131 -3.09305 0.08242 -0.00432 -3.11204 -0.00817 -3.13512 3.11205 -0.01490 0.00544 -3.14147 -3.12227 0.01401 -0.00340 -3.14056 3.13315 -0.00400 0.00147 -3.13151 3.10897 -0.02400 -0.00817 -3.13727 3.11872 -0.01039 0.00953 3.13862 -3.12673 0.00237 0.00050 3.14024 3.13764 -0.00581 0.00047 -3.13927 3.13341 -0.00633 -0.00004 0.00061 0.00041 -0.00005 0.00006 -0.00006 0.00002 0.00000 0.00007 -0.00002 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00011 0.00005 0.00008 -0.00012 -0.00009 0.00001 0.00008 0.00013 -0.00005 -0.00008 -0.00005 0.00006 -0.00001 -0.00005 0.00004 0.00001 0.00011 -0.00008 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00007 -0.00004 -0.00003 -0.00007 -0.00001 -0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00146 0.00191 -0.00025 -0.00077 0.00004 0.00006 0.00028 0.00003 -0.00010 0.00009 0.00019 0.00008 0.00004 0.00007 0.00013 0.00006 0.00009 0.00010 0.00010 0.00015 0.00008 0.00016 0.00010 0.00020 0.00008 0.00018 0.00008 0.00019 0.00007 0.00013 0.00008 -0.00037 0.00091 0.00127 0.00072 0.00026 -0.00006 -0.00017 0.00005 0.00027 -0.00032 0.00032 -0.00023 -0.00011 -0.00012 0.00003 0.00007 0.00013 -0.00037 0.00020 0.00005 0.00001 -0.00006 0.00010 0.00006 -0.00015 0.00000 -0.00004 0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00007 0.00003 -0.00003 -0.00002 0.00005 -0.00003 -0.00005 0.00008 -0.00002 -0.00004 0.00006 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00147 0.00175 0.00007 0.00123 0.00115 0.00114 -0.00283 -0.00283 -0.00108 -0.00109 -0.00041 -0.00041 0.00043 -0.00043 -0.00033 -0.00119 -0.00053 0.00093 0.00010 0.00155 0.00241 0.00209 0.00241 0.00209 -0.00042 -0.00049 0.00043 0.00036 0.00049 0.00060 -0.00034 -0.00022 0.00025 0.00035 0.00057 0.00067 -0.00037 -0.00045 -0.00069 -0.00078 -0.00024 -0.00006 -0.00018 0.00001 0.00006 0.00008 -0.00005 -0.00004 -0.00009 -0.00003 -0.00019 -0.00013 0.00033 0.00042 0.00042 0.00050 -0.00004 0.00023 -0.00023 0.00005 0.00013 -0.00015 0.00012 -0.00016 -0.00027 -0.00011 -0.00034 -0.00017 0.00015 -0.00001 0.00007 -0.00010 -0.00032 0.00177 0.00022 -0.00032 -0.00010 0.00009 -0.00001 -0.00015 0.00034 -0.00006 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00002 -0.00009 0.00001 -0.00002 0.00005 -0.00005 -0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00008 -0.00002 -0.00004 -0.00002 -0.00021 0.00009 0.00089 -0.00022 -0.00043 0.00014 0.00034 0.00014 0.00006 -0.00017 -0.00025 0.00035 -0.00006 -0.00012 0.00017 -0.00001 0.00002 -0.00043 0.00043 0.00008 -0.00004 -0.00004 -0.00003 0.00009 -0.00006 0.00005 -0.00016 0.00011 -0.00005 -0.00015 0.00022 0.00001 -0.00004 0.00003 0.00010 -0.00006 -0.00004 -0.00006 0.00008 -0.00002 0.00005 -0.00001 -0.00004 -0.00008 0.00003 0.00006 0.00002 0.00001 -0.00003 0.00237 0.00302 -0.00117 -0.00177 -0.00212 -0.00027 -0.00343 -0.00158 -0.00013 -0.00237 0.00090 -0.00134 -0.00066 0.00113 -0.00181 -0.00002 0.00060 -0.00014 0.00151 0.00077 0.00047 0.00145 0.00285 0.00383 0.00087 0.00077 -0.00089 -0.00100 -0.00101 -0.00094 0.00072 0.00079 0.00056 0.00037 -0.00042 -0.00060 -0.00042 -0.00085 0.00055 0.00011 0.00039 0.00011 0.00050 0.00022 -0.00005 -0.00012 -0.00012 -0.00019 0.00009 0.00013 0.00027 0.00031 -0.00035 -0.00029 0.00008 0.00014 0.00030 -0.00026 0.00058 0.00002 -0.00046 0.00009 -0.00040 0.00016 0.00011 -0.00019 0.00007 -0.00023 0.00002 0.00032 -0.00004 0.00026 -0.00178 0.00368 -0.00003 -0.00109 -0.00006 0.00016 0.00027 -0.00012 0.00024 0.00004 0.00020 0.00009 0.00000 0.00011 0.00010 0.00008 0.00000 0.00011 0.00008 0.00020 0.00003 0.00008 0.00008 0.00018 0.00006 0.00015 0.00005 0.00011 0.00006 0.00009 0.00006 -0.00059 0.00099 0.00216 0.00049 -0.00017 0.00008 0.00017 0.00020 0.00033 -0.00049 0.00007 0.00012 -0.00017 -0.00024 0.00020 0.00007 0.00015 -0.00080 0.00063 0.00013 -0.00003 -0.00010 0.00007 0.00014 -0.00021 0.00005 -0.00020 0.00015 -0.00008 -0.00013 0.00022 0.00005 -0.00011 0.00006 0.00007 -0.00008 0.00001 -0.00009 0.00003 0.00006 0.00003 -0.00005 0.00002 -0.00014 0.00005 0.00009 0.00003 0.00002 -0.00005 0.00090 0.00478 -0.00110 -0.00054 -0.00097 0.00087 -0.00625 -0.00441 -0.00121 -0.00346 0.00050 -0.00175 -0.00023 0.00070 -0.00214 -0.00121 0.00007 0.00078 0.00161 0.00233 0.00288 0.00354 0.00526 0.00592 0.00045 0.00028 -0.00047 -0.00064 -0.00052 -0.00034 0.00038 0.00057 0.00081 0.00072 0.00016 0.00007 -0.00079 -0.00130 -0.00014 -0.00066 0.00015 0.00005 0.00032 0.00022 0.00001 -0.00004 -0.00018 -0.00023 0.00000 0.00010 0.00008 0.00018 -0.00002 0.00013 0.00050 0.00064 0.00025 -0.00003 0.00035 0.00007 -0.00033 -0.00005 -0.00028 0.00000 -0.00016 -0.00030 -0.00026 -0.00040 0.00017 0.00031 0.00002 0.00017 2.72840 2.82510 2.34729 2.64112 1.93856 2.64389 2.79171 2.77050 2.79234 2.69170 2.69083 2.68649 2.68795 2.66395 2.06924 2.66672 2.06730 2.66314 2.06831 2.66799 2.07107 2.67431 2.07096 2.67175 2.07057 2.67573 2.06961 2.67194 2.06983 2.07051 2.07003 1.83942 1.91640 1.93883 2.14635 2.25970 1.88912 2.13319 1.91638 2.04705 2.31963 2.11865 2.09704 2.06713 2.10281 2.09670 2.08248 2.06897 1.85385 2.36001 2.10778 2.08957 2.08564 2.10442 2.08497 2.09372 2.09709 2.08742 2.09866 2.09893 2.08615 2.09762 2.10042 2.08721 2.09546 2.10334 2.08517 2.09466 2.10045 2.08758 2.09514 2.09702 2.08987 2.09627 2.08304 2.09955 2.10053 2.09039 2.09636 2.09643 0.10295 2.53530 3.08463 -0.03263 -0.13824 2.98888 -2.46975 0.65738 -2.97542 0.18372 0.11433 -3.00971 0.51534 -2.65588 -2.56805 0.54392 -0.04776 3.12418 3.04653 -0.06471 -2.44091 0.64785 0.68211 -2.51232 3.13471 0.01437 0.02225 -3.09809 -3.13378 -0.00581 -0.02095 3.10702 3.09462 -0.04206 0.00543 -3.13124 -3.09383 0.08111 -0.00446 -3.11270 -0.00802 -3.13507 3.11237 -0.01468 0.00545 -3.14151 -3.12245 0.01378 -0.00340 -3.14046 3.13324 -0.00382 0.00145 -3.13138 3.10947 -0.02336 -0.00791 -3.13730 3.11907 -0.01032 0.00919 3.13857 -3.12700 0.00238 0.00034 3.13994 3.13738 -0.00621 0.00064 -3.13896 3.13343 -0.00616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000613 0.000068 0.009547 0.003073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.093370e-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 1 1 2 3 3 4 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 8 8 5 19 5 6 8 7 9 10 11 12 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 29 1.4448 1.493 1.2421 1.3982 1.0259 1.399 1.4772 1.4661 1.4775 1.4244 1.4238 1.4216 1.4224 1.4096 1.0949 1.4111 1.094 1.4092 1.0945 1.4117 1.0959 1.4151 1.0959 1.4137 1.0957 1.4159 1.0952 1.4139 1.0953 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 5 5 5 6 3 3 4 4 4 9 5 5 11 1 1 2 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 3 3 3 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 8 5 19 19 6 8 8 4 7 7 9 10 10 11 12 12 2 4 4 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 105.4244 109.7446 110.9629 122.9484 129.4814 108.2342 122.2132 109.7894 117.2686 132.9333 121.3854 120.145 118.4472 120.4959 120.1206 119.3134 118.5345 106.2636 135.1825 120.7596 119.7249 119.5042 120.5707 119.4514 119.9732 120.1519 119.6116 120.2359 120.2645 119.5348 120.1721 120.3422 119.5949 120.0576 120.5088 119.4758 120.0147 120.3519 119.608 120.0396 120.1485 119.7434 120.1062 119.3574 120.2923 120.3464 119.7692 120.1115 120.1192 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 8 3 3 1 1 19 19 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 8 8 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 5 19 2 4 4 7 4 7 3 7 3 7 9 10 9 10 1 2 1 2 11 12 11 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 14 28 14 28 13 28 13 28 16 29 16 29 15 29 15 5.847 144.9886 176.7991 -1.8386 -7.8651 171.2004 -141.1478 37.9177 -170.4101 10.7245 6.5221 -172.3433 29.54 -152.2107 -147.0156 31.2336 -2.7405 178.9577 174.4611 -3.8407 -140.0187 36.9163 38.7803 -144.2848 179.5797 0.8071 1.3016 -177.471 -179.5223 -0.3136 -1.2222 177.9865 177.2619 -2.4511 0.3024 -179.4106 -177.2186 4.7221 -0.2474 -178.3068 -0.468 -179.6291 178.3074 -0.8538 0.3116 -179.9928 -178.893 0.8026 -0.1947 -179.9407 179.5165 -0.2294 0.0839 -179.4221 178.1309 -1.3752 -0.468 -179.7525 178.6893 -0.5952 0.5458 179.8299 -179.1482 0.136 0.0286 179.9225 179.7734 -0.3327 0.0269 -179.867 179.5312 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s3s4;s4;s5;s1s2s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250582 0.000000 1.418839 3.416480 0.000000 2.339709 2.492839 2.298738 0.000000 2.299628 3.487800 1.436832 1.369662 0.000000 3.735473 3.163269 3.726932 1.458062 2.564281 0.000000 3.673421 4.923465 2.494409 2.584563 1.465434 3.279911 0.000000 1.451171 1.194974 2.317741 1.476007 2.300204 2.567071 3.748855 0.000000 4.778055 4.458431 4.443000 2.487346 3.119873 1.406180 3.273883 3.784515 0.000000 4.395266 3.127580 4.736795 2.480688 3.746092 1.407132 4.565733 3.022417 2.430503 0.000000 4.671047 5.598428 3.663022 3.199097 2.480050 3.430965 1.405484 4.508065 3.262357 4.527945 0.000000 4.362300 5.889593 3.003329 3.703730 2.490464 4.442032 1.404585 4.708313 4.211287 5.802719 2.435161 0.000000 6.073970 5.424863 5.826418 3.764970 4.494539 2.427544 4.539560 4.948063 1.396618 2.798373 4.252094 5.432653 0.000000 5.778410 4.401497 6.051880 3.760097 4.947362 2.427800 5.539463 4.394736 2.798661 1.395828 5.281208 6.736129 2.420182 0.000000 5.963198 6.985370 4.827428 4.556962 3.759944 4.661890 2.422833 5.883510 4.193531 5.741470 1.396191 2.802580 4.949082 6.308690 0.000000 5.726990 7.220224 4.351922 4.922770 3.767421 5.444989 2.422773 6.038162 4.962517 6.787119 2.802539 1.397017 5.987239 7.562174 2.424419 0.000000 6.498054 5.406798 6.513733 4.263915 5.253376 2.805874 5.531885 5.198625 2.424260 2.424015 5.167263 6.583623 1.398306 1.398955 5.965069 7.219592 0.000000 6.407482 7.693689 5.106020 5.269402 4.261609 5.537970 2.796237 6.533541 4.957440 6.763090 2.423156 2.423246 5.776876 7.378186 1.399405 1.398704 6.948695 0.000000 1.966802 4.104854 1.022473 3.112849 2.122609 4.518098 2.815843 3.080108 5.238225 5.464124 3.847394 3.214983 6.607692 6.786714 4.894953 4.419917 7.280758 5.131522 0.000000 4.794370 4.930025 4.177358 2.711463 2.877116 2.167880 2.692486 4.077857 1.089193 3.419658 2.874417 3.357039 2.156994 3.887750 3.645856 4.033200 3.409523 4.158903 4.950222 0.000000 4.088479 2.514109 4.715108 2.699659 3.990401 2.169766 5.027341 2.717081 3.421084 1.091563 5.082021 6.294609 3.889761 2.159041 6.378616 7.376827 3.412113 7.414509 5.365954 4.324218 0.000000 4.666779 5.238583 3.938701 2.998311 2.692514 2.998811 2.167957 4.271780 3.060110 3.836972 1.091726 3.423623 3.912171 4.542506 2.163358 3.894203 4.575657 3.414348 4.151251 3.052464 4.345053 0.000000 4.104470 5.780453 2.778007 3.898120 2.711934 4.811483 2.168321 4.642219 4.687871 6.175470 3.424464 1.091598 5.968976 7.191188 3.894140 2.162705 7.107629 3.413402 3.051584 3.830321 6.588493 4.325115 0.000000 6.925433 6.425621 6.531977 4.640285 5.181441 3.413230 4.977494 5.889036 2.155267 3.887320 4.627750 5.670309 1.088970 3.407383 5.048663 6.011762 2.159069 5.731309 7.299795 2.479435 4.978652 4.451174 6.236632 0.000000 6.459831 4.836700 6.887364 4.633491 5.870183 3.413871 6.535609 5.048006 3.888028 2.154731 6.235202 7.770849 3.407847 1.089386 7.261603 8.609523 2.160274 8.386963 7.586595 4.977081 2.481029 5.412709 8.217481 4.307747 0.000000 6.801206 7.652100 5.754989 5.269412 4.634593 5.173814 3.411025 6.612397 4.666384 6.078864 2.156512 3.892515 5.175492 6.472354 1.089939 3.411833 6.067492 2.161517 5.789871 4.280339 6.735802 2.489232 4.984068 5.209139 7.349760 0.000000 6.429865 8.029883 5.035532 5.824660 4.645016 6.390057 3.410674 6.855359 5.855210 7.761306 3.892389 2.157068 6.852747 8.532050 3.411959 1.089862 8.137049 2.160963 5.065218 4.857888 8.353374 4.984034 2.487757 6.786799 9.594096 4.311612 0.000000 7.577964 6.397586 7.598167 5.351971 6.323416 3.893934 6.521535 6.260086 3.409832 3.409194 6.059671 7.532329 2.160089 2.160176 6.721625 8.066674 1.088062 7.703566 8.359653 4.306818 4.308954 5.458625 8.085145 2.487954 2.488471 6.703364 8.960351 0.000000 7.485576 8.777996 6.167926 6.342132 5.351552 6.532107 3.886189 7.621296 5.849577 7.725313 3.409622 3.410053 6.526013 8.242275 2.160704 2.160411 7.708282 1.089953 6.143219 5.045055 8.413601 4.313286 4.312451 6.343240 9.238445 2.488499 2.488499 8.375013 0.000000 0.5633348 0.3666694 0.2382389 -9.94310 -9.93173 -9.92711 -9.92627 -9.92525 -9.92471 -9.92413 -9.92346 -9.90563 -9.90525 -9.90472 -9.90403 -9.90247 -1.05980 -0.98437 -0.83058 -0.79818 -0.79140 -0.75130 -0.70995 -0.70179 -0.68141 -0.68035 -0.60260 -0.57973 -0.56799 -0.55539 -0.53346 -0.53115 -0.50970 -0.47927 -0.47073 -0.43982 -0.43287 -0.42100 -0.41702 -0.40696 -0.39786 -0.39628 -0.38362 -0.37945 -0.37404 -0.36015 -0.35182 -0.33991 -0.33389 -0.32702 -0.32440 -0.31190 -0.30538 -0.28934 -0.25519 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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 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 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 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 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|29 H 1S|2S 1.13262 0.85894 0.97637 0.90818 0.93092 1.15631 1.26576 0.15671 0.35967 0.44902 1.13244 0.85920 0.97516 0.83279 1.10392 1.25528 1.05553 0.22298 0.38868 0.35530 1.15955 0.83061 0.86432 0.80882 0.85899 0.93334 1.17631 0.10257 0.12458 0.43919 1.17418 0.81388 0.73965 0.48132 0.90558 0.90441 0.85557 -0.08014 0.00672 0.28806 1.17437 0.81373 0.76246 0.43391 0.95801 0.81930 0.80090 -0.07099 -0.07333 0.20132 1.17430 0.81378 0.75285 0.43618 0.88172 0.89587 0.85177 -0.03709 -0.11286 -0.02171 1.17429 0.81385 0.75328 0.42008 0.87070 0.87484 0.89080 -0.00088 0.00183 -0.11128 1.17453 0.81378 0.80004 0.23383 0.84437 0.86596 0.78388 0.05997 0.15381 0.15495 1.17434 0.81392 0.75171 0.54794 0.88384 0.90744 0.84000 0.20191 0.05728 0.21964 1.17435 0.81395 0.75187 0.56305 0.86093 0.93848 0.82952 0.12689 0.14259 0.20543 1.17436 0.81394 0.75398 0.54637 0.88944 0.85428 0.88048 0.14424 0.11039 0.21022 1.17436 0.81397 0.75171 0.55579 0.86849 0.88001 0.87838 0.10258 0.20637 0.17569 1.17438 0.81411 0.75470 0.51413 0.86405 0.92437 0.83567 0.06938 0.12684 0.16353 1.17438 0.81410 0.75457 0.52058 0.87860 0.90929 0.83493 0.19333 -0.01722 0.18229 1.17438 0.81412 0.75580 0.51567 0.86932 0.87388 0.87924 0.04634 0.18049 0.11746 1.17438 0.81411 0.75565 0.51717 0.87847 0.85896 0.88450 0.13664 0.05776 0.14439 1.17439 0.81413 0.75502 0.52612 0.86760 0.92624 0.82664 0.11305 0.12829 0.11900 1.17440 0.81412 0.75685 0.52968 0.88342 0.86854 0.86422 0.16114 0.14130 0.04481 0.49499 0.18762 0.51906 0.21996 0.51414 0.21818 0.51539 0.21097 0.51497 0.21600 0.51944 0.24853 0.51880 0.24857 0.51757 0.24268 0.51772 0.24411 0.51948 0.24667 0.51777 0.24311 5.0820 3.6757 0.2162 6.2757 -98.0491 -106.5289 -99.9003 -11.2960 -4.7013 0.2894 3.4436 -5.0361 1.5925 -11.2960 -4.7013 0.2894 36.2796 45.4434 -7.5602 36.5297 42.6371 -5.1728 3.6166 -6.2779 0.3464 -5.9813 -3282.6899 -2188.0273 -456.0551 -21.1802 165.0141 -163.7914 -35.8174 294.9402 -18.1215 -873.1422 -587.2537 -434.5220 30.2230 138.3464 3.9778 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s3s4;s4;s5;s1s2s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354546 0.000000 1.444752 3.502785 0.000000 2.367453 2.505241 2.288384 0.000000 2.325323 3.551737 1.398198 1.399006 0.000000 3.784210 3.157748 3.727456 1.477167 2.601384 0.000000 3.697791 4.995407 2.455810 2.637461 1.477515 3.351577 0.000000 1.493035 1.242145 2.337494 1.466148 2.321730 2.576938 3.781363 0.000000 4.831062 4.475533 4.448669 2.530291 3.165852 1.424368 3.374726 3.814571 0.000000 4.477002 3.099430 4.771903 2.514305 3.811999 1.423823 4.655373 3.047304 2.447083 0.000000 4.739295 5.658126 3.666198 3.244636 2.517091 3.478403 1.421579 4.544017 3.322156 4.600977 0.000000 4.354915 6.007694 2.938194 3.807294 2.513077 4.594381 1.422401 4.773470 4.426768 5.961544 2.454395 0.000000 6.144035 5.439876 5.847772 3.821971 4.557817 2.463675 4.656481 4.991524 1.409643 2.823978 4.332079 5.670275 0.000000 5.870573 4.380204 6.097196 3.811231 5.027494 2.462175 5.652429 4.433976 2.820390 1.411127 5.374364 6.933173 2.441904 0.000000 6.025673 7.064121 4.826618 4.632193 3.807203 4.760391 2.453422 5.936041 4.330628 5.857594 1.409216 2.825898 5.116944 6.458779 0.000000 5.732067 7.349321 4.304460 5.044464 3.807972 5.628510 2.457701 6.116065 5.227057 6.977278 2.829967 1.411731 6.290090 7.803184 2.447761 0.000000 6.590752 5.410254 6.558183 4.330085 5.337885 2.853012 5.660847 5.250774 2.450542 2.452646 5.267296 6.818196 1.415140 1.413732 6.140677 7.512551 0.000000 6.447893 7.808908 5.088697 5.382293 4.315349 5.700802 2.838725 6.609312 5.189869 6.936910 2.450914 2.448872 6.051065 7.600444 1.415857 1.413870 7.217555 0.000000 2.049447 4.281248 1.025874 3.184808 2.137204 4.606004 2.759573 3.182267 5.299190 5.617271 3.899415 2.985705 6.693699 6.948399 4.895787 4.209254 7.418554 5.027568 0.000000 4.833629 4.963982 4.173274 2.754143 2.911649 2.185028 2.797491 4.109014 1.094944 3.442188 2.929537 3.598956 2.169398 3.914965 3.789195 4.329481 3.438314 4.412828 4.966565 0.000000 4.179961 2.471099 4.760933 2.722975 4.055505 2.180767 5.103414 2.739580 3.439645 1.093966 5.149796 6.420851 3.917768 2.174974 6.474802 7.525381 3.441989 7.552410 5.547467 4.348892 0.000000 4.764552 5.270848 3.967403 3.008079 2.731582 2.972586 2.180891 4.294566 3.011179 3.852011 1.094460 3.445694 3.882031 4.564378 2.176476 3.924405 4.581886 3.443435 4.299694 2.996908 4.378419 0.000000 4.070328 5.914736 2.697811 4.004039 2.725016 4.967321 2.182024 4.714078 4.902685 6.338032 3.446295 1.095947 6.206041 7.390617 3.921531 2.179292 7.343576 3.442546 2.732599 4.065583 6.719510 4.349673 0.000000 6.988632 6.447810 6.547219 4.699446 5.240180 3.452183 5.096551 5.934415 2.171136 3.919731 4.708618 5.924671 1.095865 3.437294 5.233475 6.349488 2.181065 6.040482 7.361712 2.490138 5.013422 4.417581 6.488393 0.000000 6.557601 4.803250 6.940338 4.683888 5.955265 3.450195 6.650476 5.086610 3.916007 2.171018 6.335679 7.963370 3.437095 1.095665 7.415235 8.845423 2.179170 8.607448 7.769789 5.010493 2.496838 5.452803 8.412081 4.346453 0.000000 6.877642 7.715243 5.766881 5.332742 4.684915 5.248999 3.443433 6.658600 4.767345 6.174073 2.170314 3.921055 5.308009 6.598729 1.095162 3.440952 6.213323 2.180936 5.837510 4.382497 6.816780 2.501435 5.016680 5.358512 7.483614 0.000000 6.416696 8.173271 4.979392 5.958126 4.685079 6.597260 3.448149 6.940727 6.154583 7.974605 3.925221 2.174128 7.201108 8.804976 3.441813 1.095274 8.472510 2.179954 4.795994 5.189610 8.518035 5.019666 2.506044 7.181294 9.860882 4.348319 0.000000 7.677609 6.403714 7.649654 5.425694 6.415823 3.948632 6.660681 6.319330 3.443620 3.445730 6.170915 7.782113 2.183378 2.182687 6.914797 8.382957 1.095620 7.996621 8.505826 4.342227 4.347008 5.476318 8.336009 2.516691 2.515347 6.868684 9.325426 0.000000 7.527225 8.898647 6.154459 6.462717 5.410666 6.708126 3.934100 7.702572 6.100972 7.913032 3.442409 3.441495 6.830563 8.485826 2.181887 2.180181 8.006510 1.095379 6.034509 5.315885 8.561099 4.347316 4.347822 6.694698 9.480904 2.513634 2.512935 8.704586 0.000000 0.5655525 0.3470373 0.2294754 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7737 LenP2D= 25919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.57D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.031493883283 -781.764045031839 0.267448851444 -782.219518924542 -0.455473892703 -782.318589982715 -0.099071058173 -782.324879506522 -0.006289523806 -782.333479869856 -0.008600363334 -782.334073963598 -0.000594093742 -782.334099899861 -0.000025936263 -782.334109967906 -0.000010068044 -782.334455247907 -0.000345280002 -782.334455927844 -0.000000679936 -782.334455904816 0.000000023028 -782.334456465450 -0.000000560635 -782.334456665609 -0.000000200158 -782.334456667855 -0.000000002246 -782.334456668408 -0.000000000553 -782.334456668453 -0.000000000045 -782.334456668473 -0.000000000020 -782.334456668 18 7.793677571684e+02 -4.224861429497e+03 1.462085034453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99940356e+00 1.44614736e+00 8.50615865e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 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 1 -0.003981455 -0.020006234 -0.004129216 -0.076578685 -0.015591139 0.014122164 0.010703333 0.022523888 0.002337320 -0.013816713 -0.009995344 0.003581966 0.013652185 -0.014898520 -0.009188072 0.005011519 -0.005835404 -0.001135910 -0.008017983 -0.007328806 0.001838710 0.057452848 0.020619600 -0.005997669 0.003939260 0.003844381 -0.004937189 -0.004665753 -0.007411668 0.005044728 -0.003820711 0.003201242 0.007694460 0.001860404 -0.008121643 -0.006259912 0.004984288 0.006969321 -0.006167658 -0.008044709 0.000568270 0.006004055 -0.000563753 0.007453331 0.007904485 0.007348872 -0.001332392 -0.008014004 -0.006162625 0.009023963 0.001821523 0.009576320 0.007383000 -0.001636596 0.010553984 0.000018166 -0.000957395 0.002014399 -0.000220489 -0.002428526 -0.000007346 -0.001549642 0.000736330 -0.000975054 -0.000461919 0.001593467 -0.001400157 -0.001886894 -0.001233246 0.001240831 0.003663618 -0.002682711 -0.003364908 0.000199751 0.002538521 0.000449356 0.002532432 0.002519876 0.002339302 -0.000301859 -0.002875050 -0.002671770 0.004523405 0.000328333 0.002944721 0.002417584 -0.000422786 0.076578685 0.012422030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.345984243076 -782.346015491755 -0.000031248679 -782.345998906210 0.000016585545 -782.346017140748 -0.000018234538 -782.346017969144 -0.000000828395 -782.346018079077 -0.000000109933 -782.346018081869 -0.000000002792 -782.346018082032 -0.000000000163 -782.346018082069 -0.000000000037 -782.346018082064 0.000000000005 -782.346018082 10 7.784918324892e+02 -4.193694278364e+03 1.447052850794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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|29 H 1S|2S 1.13271 0.85887 0.98194 0.92207 0.92588 1.12927 1.25887 0.17705 0.35387 0.44502 1.13254 0.85913 0.97864 0.85682 1.05995 1.25404 1.06051 0.23995 0.40703 0.37056 1.15943 0.83079 0.85114 0.79005 0.87523 0.93257 1.18945 0.12501 0.12104 0.44535 1.17420 0.81393 0.73695 0.49559 0.89120 0.89727 0.86216 -0.07666 -0.01309 0.29034 1.17438 0.81377 0.76285 0.42831 0.95147 0.82132 0.79899 -0.08157 -0.08131 0.18732 1.17435 0.81383 0.75058 0.46576 0.87091 0.88393 0.84822 -0.02655 -0.10423 -0.02804 1.17432 0.81388 0.75150 0.45177 0.86660 0.87241 0.87588 -0.02202 -0.00123 -0.08041 1.17462 0.81381 0.79708 0.28057 0.82747 0.84802 0.77544 0.05692 0.15265 0.16233 1.17438 0.81396 0.75064 0.56308 0.87598 0.89695 0.84037 0.20264 0.05874 0.21655 1.17438 0.81398 0.75206 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C C C H H H H H H H H H H H -0.185545 -0.219160 -0.320066 -0.071891 0.224478 0.351234 0.297307 0.111087 -0.393289 -0.393438 -0.365393 -0.402537 -0.234278 -0.241324 -0.224188 -0.223208 -0.249004 -0.235695 0.326631 0.250709 0.267974 0.272339 0.262203 0.227275 0.228056 0.237657 0.235461 0.229319 0.237287 0.00000 2.27612658e+00 1.35819103e+00 -1.00695681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7853 3.4522 -0.2559 6.7419 -96.8756 -105.8676 -101.2403 -12.7153 -5.1122 2.0580 4.4522 -4.5398 0.0876 -12.7153 -5.1122 2.0580 50.6178 41.0085 -8.4081 40.0898 42.3459 -8.5157 2.6883 -6.1158 -5.0716 -2.6744 -3439.7206 -2179.3506 -465.2389 -3.4689 173.6033 -150.6744 -34.3113 323.2164 -30.5931 -900.3124 -627.3569 -438.7107 42.2523 144.6423 6.0778 0 -782.3460181 6.466E-9 1.09E-4 3.3101262,-3.3752293,0.0651031,-9.4535199,-3.8008089,1.5300842 C01 [X(C15H11N1O2)] 2.2761266 1.358191 -0.1006957 @ 0.000490942 -0.000396942 -0.000176640 -0.000401350 -0.000078094 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0.000013456 -0.000003682 226.16599999999988 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s3s4;s4;s5;s1s2s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000285779 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s3s4;s4;s5;s1s2s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21215.inp" -scrdir="/scratch/" chk=000285779-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 000285779 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (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| 0.000518 0.000121 0.054573 0.021402 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.271969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.8035687941 202 476 202 62 62 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 29 29 29 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s3s4;s4;s5;s1s2s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354546 0.000000 1.444752 3.502786 0.000000 2.367454 2.505241 2.288384 0.000000 2.325323 3.551737 1.398198 1.399007 0.000000 3.784210 3.157748 3.727456 1.477167 2.601385 0.000000 3.697791 4.995407 2.455810 2.637461 1.477515 3.351577 0.000000 1.493034 1.242146 2.337494 1.466149 2.321730 2.576938 3.781362 0.000000 4.831063 4.475533 4.448669 2.530290 3.165852 1.424369 3.374726 3.814572 0.000000 4.477002 3.099430 4.771903 2.514305 3.812000 1.423823 4.655373 3.047305 2.447083 0.000000 4.739295 5.658126 3.666198 3.244635 2.517092 3.478403 1.421579 4.544017 3.322156 4.600977 0.000000 4.354914 6.007694 2.938193 3.807293 2.513076 4.594381 1.422401 4.773469 4.426768 5.961544 2.454395 0.000000 6.144035 5.439875 5.847772 3.821970 4.557817 2.463674 4.656480 4.991524 1.409642 2.823977 4.332078 5.670274 0.000000 5.870574 4.380204 6.097197 3.811231 5.027495 2.462176 5.652429 4.433977 2.820391 1.411127 5.374365 6.933173 2.441904 0.000000 6.025672 7.064120 4.826617 4.632192 3.807203 4.760391 2.453421 5.936041 4.330628 5.857594 1.409216 2.825898 5.116943 6.458778 0.000000 5.732068 7.349322 4.304460 5.044464 3.807972 5.628511 2.457702 6.116065 5.227057 6.977279 2.829967 1.411732 6.290089 7.803185 2.447761 0.000000 6.590752 5.410254 6.558183 4.330085 5.337886 2.853013 5.660847 5.250775 2.450543 2.452646 5.267297 6.818196 1.415141 1.413732 6.140677 7.512552 0.000000 6.447893 7.808908 5.088697 5.382293 4.315349 5.700802 2.838725 6.609312 5.189869 6.936910 2.450914 2.448872 6.051064 7.600444 1.415857 1.413870 7.217555 0.000000 2.049447 4.281248 1.025874 3.184808 2.137203 4.606004 2.759573 3.182266 5.299190 5.617272 3.899415 2.985704 6.693698 6.948399 4.895786 4.209254 7.418554 5.027567 0.000000 4.833628 4.963981 4.173274 2.754142 2.911649 2.185028 2.797491 4.109014 1.094944 3.442188 2.929537 3.598955 2.169397 3.914965 3.789195 4.329481 3.438314 4.412828 4.966564 0.000000 4.179962 2.471099 4.760934 2.722975 4.055506 2.180767 5.103414 2.739580 3.439645 1.093966 5.149797 6.420852 3.917767 2.174974 6.474801 7.525381 3.441989 7.552410 5.547467 4.348892 0.000000 4.764552 5.270848 3.967402 3.008078 2.731582 2.972587 2.180890 4.294565 3.011179 3.852011 1.094459 3.445693 3.882030 4.564379 2.176476 3.924405 4.581887 3.443435 4.299694 2.996908 4.378420 0.000000 4.070329 5.914737 2.697812 4.004039 2.725016 4.967321 2.182024 4.714079 4.902685 6.338033 3.446296 1.095947 6.206041 7.390618 3.921531 2.179292 7.343577 3.442546 2.732599 4.065583 6.719511 4.349673 0.000000 6.988632 6.447810 6.547219 4.699446 5.240180 3.452184 5.096551 5.934415 2.171136 3.919731 4.708618 5.924671 1.095866 3.437295 5.233475 6.349488 2.181066 6.040482 7.361712 2.490139 5.013422 4.417582 6.488393 0.000000 6.557600 4.803249 6.940338 4.683888 5.955265 3.450195 6.650476 5.086610 3.916007 2.171017 6.335679 7.963370 3.437095 1.095665 7.415235 8.845423 2.179170 8.607448 7.769788 5.010493 2.496838 5.452804 8.412081 4.346454 0.000000 6.877642 7.715243 5.766882 5.332742 4.684916 5.249000 3.443433 6.658600 4.767345 6.174074 2.170315 3.921055 5.308008 6.598729 1.095163 3.440951 6.213323 2.180935 5.837510 4.382497 6.816780 2.501436 5.016681 5.358512 7.483614 0.000000 6.416696 8.173270 4.979392 5.958126 4.685078 6.597260 3.448149 6.940727 6.154583 7.974605 3.925221 2.174128 7.201107 8.804976 3.441813 1.095274 8.472510 2.179954 4.795993 5.189610 8.518035 5.019666 2.506043 7.181293 9.860882 4.348319 0.000000 7.677609 6.403714 7.649654 5.425694 6.415823 3.948632 6.660681 6.319331 3.443620 3.445730 6.170915 7.782113 2.183379 2.182687 6.914797 8.382957 1.095620 7.996622 8.505826 4.342228 4.347008 5.476319 8.336009 2.516692 2.515347 6.868685 9.325427 0.000000 7.527225 8.898647 6.154460 6.462717 5.410666 6.708127 3.934101 7.702573 6.100971 7.913033 3.442409 3.441495 6.830563 8.485827 2.181887 2.180181 8.006510 1.095380 6.034509 5.315885 8.561099 4.347316 4.347823 6.694698 9.480903 2.513634 2.512935 8.704587 0.000000 C15H11NO2 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,6,7,4,5,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:29OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s3s4;s4;s5;s1s2s4;s6;s6;s7;s7;s9;s10;s11;s12;s13s14;s15s16;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5655526 0.3470373 0.2294754 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= 8515 NPrTT= 44367 LenC2= 7737 LenP2D= 25919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.57D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -782.042500015059 -781.503542344108 0.538957670951 -782.114947187788 -0.611404843680 -782.334551405485 -0.219604217697 -782.336965872688 -0.002414467204 -782.345140054246 -0.008174181558 -782.345857426840 -0.000717372593 -782.345980340495 -0.000122913656 -782.346019273268 -0.000038932773 -782.346021338125 -0.000002064857 -782.345968176771 0.000053161355 -782.345967785994 0.000000390777 -782.345968669825 -0.000000883831 -782.345968797597 -0.000000127773 -782.345968823306 -0.000000025709 -782.345968827805 -0.000000004499 -782.345968828080 -0.000000000274 -782.345968828136 -0.000000000056 -782.345968828144 -0.000000000008 -782.345968828 19 7.784921698741e+02 -4.193694665570e+03 1.447052958073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388073. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.64D-15 1.11D-09 XBig12= 7.62D+02 1.83D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.64D-15 1.11D-09 XBig12= 3.52D+02 5.61D+00. 87 vectors produced by pass 2 Test12= 9.64D-15 1.11D-09 XBig12= 1.38D+00 1.01D-01. 87 vectors produced by pass 3 Test12= 9.64D-15 1.11D-09 XBig12= 8.99D-04 2.07D-03. 73 vectors produced by pass 4 Test12= 9.64D-15 1.11D-09 XBig12= 1.68D-07 3.07D-05. 16 vectors produced by pass 5 Test12= 9.64D-15 1.11D-09 XBig12= 2.07D-11 5.11D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.11D-09 XBig12= 2.91D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.277 -1.231 193.338 20.075 -4.427 98.198 527.382 -6.523 397.985 72.018 -17.278 184.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1958.900S 2018-03-28T15:34:06.000+02:00 -18.84254 -18.75797 -14.09857 -10.02294 -9.98499 -9.95083 -9.93461 -9.93406 -9.93176 -9.93175 -9.93136 -9.93008 -9.92694 -9.90803 -9.90767 -9.90704 -9.90581 -9.90315 -1.04274 -0.95756 -0.83570 -0.79594 -0.78303 -0.74437 -0.70788 -0.70026 -0.67566 -0.67508 -0.60265 -0.57833 -0.56798 -0.55160 -0.53460 -0.52899 -0.51082 -0.47575 -0.46636 -0.44168 -0.43194 -0.41690 -0.41533 -0.40759 -0.39799 -0.39251 -0.38173 -0.37523 -0.36990 -0.36005 -0.35210 -0.33743 -0.32980 -0.32760 -0.32533 -0.31088 -0.30210 -0.28902 -0.25306 -0.25131 -0.23480 -0.23117 -0.22552 -0.19400 -0.09760 -0.06400 -0.04718 -0.04320 -0.03536 -0.00335 0.03570 0.05088 0.07641 0.08125 0.08916 0.10318 0.11202 0.11313 0.12232 0.12863 0.13129 0.13631 0.14088 0.14953 0.15697 0.17140 0.17998 0.18771 0.19133 0.19977 0.21322 0.22147 0.22430 0.24174 0.24647 0.25373 0.26467 0.27277 0.27963 0.28602 0.28753 0.29785 0.30879 0.31262 0.31479 0.32745 0.33761 0.34231 0.34554 0.34674 0.35570 0.35827 0.36175 0.36963 0.38162 0.38479 0.38670 0.39006 0.39489 0.40781 0.41286 0.41862 0.42102 0.43070 0.44054 0.44270 0.45693 0.46179 0.47620 0.47845 0.48877 0.50701 0.52526 0.52956 0.53733 0.54784 0.57090 0.58604 0.59769 0.60382 0.61584 0.62582 0.63373 0.64304 0.65020 0.67050 0.67880 0.68903 0.69537 0.72896 0.75125 0.77313 0.80500 0.81327 0.82704 0.84788 0.86604 0.87979 0.89606 0.91271 0.91706 0.93176 0.93915 0.94701 0.96016 0.99672 1.01289 1.03203 1.05749 1.08156 1.08896 1.09921 1.12269 1.14991 1.17831 1.19608 1.19846 1.23927 1.28289 1.33149 1.34885 1.39688 1.47531 1.50258 1.64913 1.72838 22.24262 22.40921 22.46698 22.51263 22.52973 22.55609 22.57139 22.59543 22.63526 22.65635 22.68415 22.68946 22.74322 22.75344 22.77944 31.42878 41.47536 41.55325 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 O O 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 H -0.185539 -0.219160 -0.320052 -0.072193 0.224505 0.351378 0.297108 0.111121 -0.393408 -0.393216 -0.365210 -0.402475 -0.234240 -0.241303 -0.224258 -0.223166 -0.249031 -0.235663 0.326626 0.250701 0.267949 0.272275 0.262233 0.227247 0.228047 0.237685 0.235452 0.229320 0.237270 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 O O N C C C C C C C C C C C C C C C -0.185539 -0.219160 0.006574 -0.072193 0.224505 0.351378 0.297108 0.111121 -0.142707 -0.125267 -0.092935 -0.140242 -0.006993 -0.013257 0.013427 0.012286 -0.019711 0.001607 0.00000 -2.22191928e+00 -1.40983242e+00 3.32401461e-01 2.50276742e+02 -1.23100584e+00 1.93337841e+02 2.00751927e+01 -4.42670088e+00 9.81980127e+01 -10.8070 -6.8788 -3.9699 0.0004 0.0006 0.0007 40.3899 49.1335 63.6310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3654 49.0823 63.6254 85.3521 107.0056 141.4048 195.6936 252.8086 261.9057 315.0108 323.7862 360.6887 400.0765 402.0460 405.4466 485.9557 493.9119 517.6029 571.7474 606.7586 615.1044 624.0815 637.7615 675.8833 696.2482 700.2025 703.5820 718.8159 771.3167 777.3468 831.9295 849.9011 860.8385 909.3733 922.6200 934.5254 976.3981 982.9617 986.9848 988.7018 989.2237 995.2812 1004.2840 1023.7279 1027.5285 1064.8741 1084.2590 1084.3992 1160.5327 1174.4234 1176.8446 1193.0483 1199.5550 1275.0554 1316.5387 1321.9129 1327.7728 1372.9504 1377.0660 1402.7260 1434.2967 1440.9098 1475.3835 1496.0480 1573.3761 1582.0477 1592.9108 1614.2703 1614.8620 1712.3848 3125.1491 3131.4208 3135.4028 3138.8761 3149.5460 3150.3244 3160.6576 3161.0473 3172.0548 3172.7640 3505.1759 3.8713 4.5493 5.2595 5.7581 5.7364 5.8373 5.6682 6.3456 5.0640 6.4329 6.8762 4.7625 6.7686 2.9518 2.8922 2.6768 2.7787 2.7919 3.6351 7.0191 6.4664 7.7061 7.6446 6.7783 4.8825 2.1282 1.9234 4.6449 1.8420 2.1405 5.4887 1.2759 1.2441 6.5878 1.5068 1.4082 1.3904 2.4801 2.6131 4.9772 3.3511 1.3831 1.3358 2.9282 2.2341 2.8929 1.6513 1.6868 3.5264 1.0752 1.0550 1.1189 1.1243 2.4926 1.7654 1.4421 1.4081 5.2844 6.3351 3.0261 2.3155 2.3661 2.2424 2.7640 6.3132 5.9455 7.5115 5.9809 6.3742 12.5829 1.0848 1.0856 1.0886 1.0884 1.0935 1.0929 1.0971 1.0965 1.0989 1.1013 1.0802 0.0037 0.0065 0.0125 0.0247 0.0387 0.0688 0.1279 0.2389 0.2047 0.3761 0.4247 0.3650 0.6383 0.2811 0.2801 0.3724 0.3994 0.4407 0.7001 1.5225 1.4415 1.7683 1.8320 1.8244 1.3945 0.6148 0.5610 1.4141 0.6457 0.7621 2.2382 0.5430 0.5432 3.2098 0.7557 0.7246 0.7810 1.4119 1.4998 2.8666 1.9321 0.8072 0.7938 1.8081 1.3898 1.9327 1.1438 1.1687 2.7983 0.8737 0.8609 0.9384 0.9532 2.3876 1.8029 1.4847 1.4626 5.8689 7.0781 3.5082 2.8066 2.8944 2.8758 3.6449 9.2080 8.7676 11.2295 9.1826 9.7937 21.7387 6.2422 6.2720 6.3050 6.3178 6.3911 6.3904 6.4570 6.4555 6.5148 6.5317 7.8192 0.4333 0.0972 1.1669 1.2876 1.8149 1.5091 0.2359 2.4903 1.6064 2.2126 2.6281 3.7499 8.7597 1.8668 0.1015 58.5180 77.7420 91.2605 57.2843 5.0069 0.2374 5.4925 19.2120 7.8257 14.5670 51.8703 34.9139 4.2727 86.9569 25.6334 106.5410 1.3488 0.8052 2.1909 4.1653 7.5054 1.3023 6.1253 0.3366 0.2569 3.0070 0.1880 0.3536 0.9609 9.9475 18.1225 1.2280 16.9662 2.8545 0.0875 0.0673 2.6337 1.4336 35.7746 15.0298 4.3239 3.5273 4.2936 0.6160 38.1901 15.0928 15.9712 16.2874 27.6572 22.2736 5.2272 33.0883 12.6798 10.3788 478.1146 1.1862 1.2921 8.2104 1.1979 29.7905 17.4099 21.3362 18.4713 11.7263 13.8520 47.3576 8 8 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 1 -0.01 -0.01 0.05 -0.01 0.00 0.04 0.00 -0.02 0.04 0.00 -0.02 0.03 0.00 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