Gaussian 09 GINC-KIMIK2065 CBGUSER 000137514 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,5,8,7,4,1,2,3/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s4s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-569.inp" -scrdir="/scratch/" chk=000137514.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 4 4 8 7 8 9 7 11 12 10 13 18 14 19 15 20 16 21 14 22 23 17 24 17 25 26 1.2401 1.2534 1.2534 1.423 1.4943 1.3763 1.3781 1.4541 1.395 1.395 1.3949 1.3949 1.0858 1.395 1.0871 1.3949 1.0857 1.3948 1.0868 1.3947 1.086 1.0861 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 8 7 7 11 1 1 5 4 4 5 5 5 13 8 8 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 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 3 8 8 8 9 9 11 12 12 5 6 6 5 10 10 13 18 18 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 16 26 26 122.2717 118.8665 118.8618 120.2926 117.1036 122.6038 120.0 120.0031 119.9969 117.3045 120.2816 122.4139 122.3765 118.9044 118.7191 118.6737 121.6777 119.6486 119.9946 122.2788 117.7266 119.9984 122.4446 117.557 119.9951 121.4495 118.5553 120.0061 119.9944 119.9995 120.0027 120.0309 119.9664 120.0076 120.0275 119.9649 120.0075 120.0174 119.9751 119.9945 120.0032 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 4 4 5 5 5 5 18 18 8 8 19 19 6 6 20 20 6 6 21 21 9 9 22 22 11 11 24 24 12 12 25 25 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 5 10 5 10 1 6 1 6 4 10 4 10 13 18 13 18 1 5 1 5 15 20 15 20 16 21 16 21 14 19 14 19 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 26 -179.9997 0.0024 -0.0342 179.9679 90.0277 -89.9854 -89.9867 90.0001 -0.0107 179.9872 -179.9955 0.0024 -179.9947 0.0379 -0.0095 -179.9769 -179.9725 0.041 0.0069 -179.9796 179.9904 0.0196 0.011 -179.9598 -179.9821 -0.0038 -0.0027 179.9756 -179.9958 0.0098 0.0062 -179.9882 0.0079 -179.9961 179.976 -0.028 -0.0076 179.9999 179.9871 -0.0054 -0.0147 -179.9881 179.9575 -0.0159 -0.0018 179.9951 -179.9808 0.0161 0.0004 179.9929 -179.9956 -0.0031 0.0102 -179.9851 179.9836 -0.0116 -0.0019 179.9934 -179.9989 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6680 LenP2D= 22702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.45D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.01075 0.01478 0.01885 0.01937 0.02072 0.02134 0.02148 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02165 0.02168 0.02250 0.02283 0.03725 0.04123 0.10156 0.13193 0.15134 0.15931 0.15999 0.16000 0.16001 0.16004 0.16013 0.16054 0.20175 0.21515 0.21994 0.22016 0.22361 0.23279 0.23614 0.24528 0.25063 0.25219 0.25600 0.27755 0.32693 0.33647 0.35170 0.35182 0.35249 0.35264 0.35269 0.35277 0.35285 0.35328 0.35399 0.36548 0.39928 0.42210 0.42412 0.42715 0.44136 0.45283 0.46231 0.46481 0.46587 0.46669 0.47214 0.48853 0.53049 0.70706 0.81261 0.89835 RFO step: Lambda=-1.06739164D-08. 1 2 0.00079447 0.00000031 0.00000015 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.39121 2.43866 2.44175 2.80585 2.88090 2.67995 2.67750 2.82616 2.68376 2.68543 2.66878 2.66843 2.06832 2.66131 2.06603 2.66656 2.07115 2.66004 2.06896 2.67467 2.06914 2.06819 2.67259 2.06980 2.67772 2.06979 2.07065 2.16527 2.06283 2.05499 2.19140 2.04575 2.04590 2.13115 2.06579 2.08593 2.06208 2.13304 2.08238 2.09583 2.04785 2.13824 2.11453 2.06815 2.10051 2.07796 2.07608 2.12904 2.09732 2.09801 2.08773 2.09815 2.06602 2.11900 2.09926 2.08821 2.09571 2.09014 2.09196 2.10095 2.09491 2.09347 2.09480 2.09542 2.09424 2.09352 2.09460 2.09393 2.09466 2.90436 -0.28987 -0.25213 2.83683 2.07155 -1.18185 -1.05170 1.97808 -0.06199 3.13505 3.06126 -0.02488 -3.13402 0.01007 0.02435 -3.11475 2.85250 -0.17255 -0.26189 2.99625 -3.11668 0.00777 -0.00259 3.12185 3.12359 -0.02443 0.00847 -3.13954 -3.08075 0.04614 0.00683 3.13372 -0.00626 3.13916 3.13279 -0.00497 0.01234 3.13619 -3.11408 0.00976 -0.00508 3.13738 -3.12963 0.01283 -0.00666 3.13056 3.14155 -0.00441 -0.01267 -3.13642 3.12508 0.00133 0.00693 -3.13494 -3.13552 0.00579 -0.00106 3.14081 -3.13828 0.00359 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00005 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00007 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00007 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00006 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00039 0.00047 0.00039 0.00048 -0.00069 -0.00069 -0.00056 -0.00056 0.00026 0.00016 0.00012 0.00003 -0.00016 -0.00013 -0.00004 -0.00001 0.00049 0.00049 0.00045 0.00046 -0.00007 -0.00003 -0.00004 0.00000 0.00005 0.00003 0.00002 0.00000 -0.00010 -0.00010 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00007 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00008 0.00003 0.00005 -0.00042 -0.00038 -0.00025 -0.00022 0.00023 0.00020 0.00006 0.00004 -0.00014 -0.00016 0.00001 -0.00001 0.00051 0.00047 0.00043 0.00040 0.00000 -0.00006 0.00008 0.00002 0.00000 0.00004 -0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00003 -0.00007 0.00000 -0.00005 0.00002 -0.00004 0.00002 -0.00010 -0.00004 -0.00005 -0.00004 0.00001 0.00001 0.00004 0.00007 -0.00001 0.00002 0.00009 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00005 0.00002 -0.00003 -0.00003 0.00000 -0.00005 0.00006 -0.00009 0.00000 0.00002 0.00005 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00009 -0.00009 0.00000 -0.00001 0.00002 0.00000 -0.00013 0.00002 0.00011 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00008 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00044 0.00055 0.00042 0.00053 -0.00111 -0.00107 -0.00081 -0.00077 0.00048 0.00037 0.00019 0.00007 -0.00030 -0.00028 -0.00003 -0.00002 0.00099 0.00096 0.00089 0.00086 -0.00007 -0.00009 0.00004 0.00002 0.00005 0.00008 -0.00006 -0.00003 -0.00015 -0.00009 -0.00004 0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00004 0.00002 -0.00010 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00007 0.00002 0.00005 0.00008 0.00002 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 2.39126 2.43868 2.44172 2.80582 2.88090 2.67989 2.67756 2.82607 2.68376 2.68546 2.66883 2.66841 2.06832 2.66127 2.06603 2.66655 2.07115 2.66003 2.06896 2.67471 2.06914 2.06818 2.67259 2.06980 2.67773 2.06979 2.07065 2.16522 2.06287 2.05499 2.19148 2.04566 2.04590 2.13114 2.06580 2.08592 2.06195 2.13306 2.08249 2.09580 2.04789 2.13823 2.11452 2.06817 2.10049 2.07798 2.07600 2.12911 2.09733 2.09800 2.08773 2.09815 2.06599 2.11902 2.09927 2.08821 2.09570 2.09013 2.09201 2.10091 2.09490 2.09350 2.09479 2.09541 2.09426 2.09350 2.09461 2.09393 2.09465 2.90480 -0.28932 -0.25171 2.83736 2.07045 -1.18292 -1.05252 1.97730 -0.06151 3.13542 3.06145 -0.02481 -3.13432 0.00979 0.02431 -3.11476 2.85349 -0.17158 -0.26100 2.99711 -3.11675 0.00769 -0.00256 3.12188 3.12364 -0.02435 0.00842 -3.13957 -3.08090 0.04605 0.00679 3.13374 -0.00630 3.13915 3.13273 -0.00500 0.01231 3.13621 -3.11418 0.00972 -0.00508 3.13738 -3.12962 0.01285 -0.00662 3.13063 3.14157 -0.00437 -0.01259 -3.13640 3.12512 0.00132 0.00692 -3.13496 -3.13554 0.00576 -0.00107 3.14081 -3.13832 0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.003188 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625236e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 4 4 8 7 8 9 7 11 12 10 13 18 14 19 15 20 16 21 14 22 23 17 24 17 25 26 1.2654 1.2905 1.2921 1.4848 1.5245 1.4182 1.4169 1.4955 1.4202 1.4211 1.4123 1.4121 1.0945 1.4083 1.0933 1.4111 1.096 1.4076 1.0948 1.4154 1.0949 1.0944 1.4143 1.0953 1.417 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 7 7 8 7 7 11 1 1 5 4 4 5 5 5 13 8 8 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 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 3 8 8 8 9 9 11 12 12 5 6 6 5 10 10 13 18 18 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 16 26 26 124.0607 118.1913 117.742 125.5578 117.2128 117.2216 122.1061 118.3608 119.5149 118.1485 122.214 119.3118 120.0823 117.3333 122.5121 121.1535 118.4963 120.3501 119.0586 118.9506 121.9853 120.1677 120.207 119.6181 120.2153 118.374 121.4096 120.2786 119.6456 120.0754 119.7564 119.8602 120.3755 120.0295 119.9473 120.0232 120.0585 119.9912 119.9499 120.0116 119.9732 120.0152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 4 4 5 5 5 5 18 18 8 8 19 19 6 6 20 20 6 6 21 21 9 9 22 22 11 11 24 24 12 12 25 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 5 10 5 10 1 6 1 6 4 10 4 10 13 18 13 18 1 5 1 5 15 20 15 20 16 21 16 21 14 19 14 19 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 16 26 16 26 15 26 15 166.4074 -16.6083 -14.4459 162.5383 118.6913 -67.7151 -60.2581 113.3355 -3.5519 179.6252 175.3975 -1.4254 -179.5661 0.5771 1.395 -178.4618 163.4362 -9.8861 -15.0051 171.6726 -178.5725 0.4452 -0.1487 178.8691 178.9683 -1.3998 0.4855 -179.8826 -176.5142 2.6436 0.3912 179.549 -0.3587 179.8609 179.4954 -0.285 0.7073 179.6903 -178.4239 0.5592 -0.2908 179.7585 -179.3143 0.7349 -0.3816 179.3676 179.9978 -0.2529 -0.7258 -179.7035 179.0537 0.076 0.397 -179.6189 -179.6523 0.3318 -0.0606 179.9553 -179.81 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,5,8,7,4,1,2,3/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s4s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612307 0.000000 2.849431 2.195347 0.000000 3.414446 1.253362 1.253409 0.000000 2.339029 3.571159 2.765781 2.452888 0.000000 2.339022 4.773409 2.969112 3.588677 2.584009 0.000000 1.240114 4.146358 2.502002 2.893408 1.494332 1.454138 0.000000 3.198608 2.306093 2.306077 1.423036 1.376282 3.424549 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80250 -18.80011 -18.75548 -14.22201 -9.99518 -9.98170 -9.95042 -9.94354 -9.94233 -9.93940 -9.93832 -9.92185 -9.91978 -9.91922 -9.91639 -9.91504 -9.91400 -1.15344 -0.98457 -0.97044 -0.84579 -0.80257 -0.76893 -0.73669 -0.70772 -0.69469 -0.66707 -0.61350 -0.58513 -0.56861 -0.55798 -0.52497 -0.50431 -0.49749 -0.48221 -0.47131 -0.45514 -0.43865 -0.43690 -0.42360 -0.41739 -0.40580 -0.39007 -0.37927 -0.37001 -0.36407 -0.35662 -0.34581 -0.32816 -0.32493 -0.31388 -0.27748 -0.27472 -0.26807 -0.26522 -0.24502 -0.24130 -0.23955 -0.20784 -0.13882 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13250 0.85913 0.97598 0.86401 1.34399 0.96895 1.06725 0.43445 0.32703 0.20620 1.13267 0.85888 0.98579 0.92109 1.13951 1.15602 1.02512 0.32758 0.32268 0.32480 1.13268 0.85884 0.98666 0.93328 0.94103 1.33041 1.04744 0.19697 0.41779 0.32391 1.15951 0.83049 0.89638 0.58952 0.97204 1.02338 0.98006 0.10492 0.17894 0.23668 1.17425 0.81370 0.76150 0.35850 0.91191 0.93719 0.80194 -0.05267 -0.07028 0.11593 1.17429 0.81381 0.76110 0.37934 0.91907 0.80723 0.92113 -0.11486 0.18599 -0.21719 1.17451 0.81351 0.79238 0.38475 0.94190 0.70292 0.86669 0.08209 0.18195 0.08503 1.17422 0.81377 0.76329 0.32858 0.93628 0.81592 0.89139 -0.06364 -0.00702 0.13038 1.17432 0.81397 0.75390 0.53086 0.90520 0.92924 0.81276 0.10864 0.09644 0.21632 1.17435 0.81395 0.75575 0.56246 0.88985 0.94912 0.78984 0.14028 0.10737 0.20156 1.17435 0.81392 0.75486 0.55291 0.94568 0.76578 0.92114 0.14371 0.21837 0.07237 1.17436 0.81398 0.75581 0.54358 0.91929 0.75225 0.95515 0.04105 0.19971 0.21204 1.17441 0.81406 0.76057 0.53082 0.88615 0.95034 0.77731 0.03234 0.14672 0.16146 1.17437 0.81410 0.75582 0.52827 0.91316 0.91242 0.80357 0.14816 -0.03077 0.18719 1.17437 0.81409 0.75579 0.51003 0.91959 0.77316 0.93560 -0.03717 0.23087 0.16725 1.17438 0.81410 0.75591 0.52052 0.94350 0.76850 0.91447 0.11894 0.22528 -0.00725 1.17441 0.81409 0.75963 0.52229 0.94206 0.75448 0.91957 0.10994 0.20769 0.02978 0.51619 0.21209 0.51026 0.19850 0.52020 0.23167 0.51385 0.20336 0.51864 0.23139 0.51754 0.23425 0.52002 0.24403 0.51964 0.24054 0.51986 0.23985 0.2674 5.2696 -2.9711 6.0554 -75.8950 -102.1277 -99.8468 8.6401 -0.8202 -1.5252 16.7282 -9.5046 -7.2236 8.6401 -0.8202 -1.5252 -14.3098 41.1598 -21.1643 11.4522 14.0304 -13.7905 -11.9997 1.5015 13.2354 -0.6618 -2854.3369 -1048.4721 -679.6164 80.8644 -47.5237 85.1459 1.6609 21.2934 -3.3969 -740.3428 -610.9341 -280.4120 -43.3118 13.6634 -15.0325 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,5,8,7,4,1,2,3/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s4s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228088 0.000000 3.351772 2.280944 0.000000 3.938138 1.290485 1.292116 0.000000 2.396958 3.658214 2.814164 2.515297 0.000000 2.419799 4.533135 2.926287 3.435349 2.606362 0.000000 1.265372 4.315416 2.667124 3.050275 1.524509 1.495537 0.000000 3.534359 2.383350 2.379134 1.484792 1.418166 3.374224 2.617220 0.000000 3.017812 4.800369 4.213035 3.790037 1.416873 3.609259 2.511416 2.420128 0.000000 4.749474 2.766998 3.619071 2.474818 2.481652 4.685411 3.911150 1.412256 2.826354 0.000000 3.690158 4.370778 3.433994 3.545042 3.007258 1.420183 2.551714 3.449391 3.895538 4.540516 0.000000 2.866778 5.520595 3.619346 4.463284 3.889586 1.421070 2.505029 4.655542 4.857041 6.020163 2.454561 0.000000 4.365608 5.009557 5.021441 4.279356 2.464055 4.850474 3.829676 2.796757 1.412074 2.442372 4.882754 6.172079 0.000000 5.082868 4.172965 4.787640 3.770177 2.858734 5.292169 4.381112 2.431008 2.452073 1.408304 5.153235 6.666716 1.415374 0.000000 4.860649 5.241668 4.411236 4.619579 4.416916 2.454020 3.838466 4.750813 5.267399 5.780230 1.411082 2.829438 6.209062 6.431539 0.000000 4.267562 6.226111 4.550629 5.350458 5.055649 2.452393 3.804940 5.682408 6.011206 6.997732 2.829203 1.407634 7.264078 7.693758 2.452085 0.000000 5.093260 6.105458 4.888962 5.417874 5.270100 2.832546 4.327383 5.723675 6.184095 6.897824 2.447192 2.446917 7.282289 7.595244 1.414272 1.416986 0.000000 2.854637 5.769308 4.879671 4.672321 2.164542 3.725446 2.665503 3.411375 1.094509 3.920793 4.172991 4.794975 2.180312 3.445381 5.470360 5.957562 6.244335 0.000000 5.637215 2.407899 3.908036 2.648650 3.455947 5.427251 4.780008 2.164380 3.918959 1.093297 5.181910 6.713964 3.447214 2.193120 6.301429 7.605774 7.428930 5.013255 0.000000 4.021305 3.988933 3.569710 3.278252 2.642460 2.187328 2.784889 2.892737 3.371234 3.742496 1.096006 3.450605 4.116907 4.272828 2.172796 3.925126 3.437804 3.833459 4.386745 0.000000 2.531909 5.977293 3.846837 4.845237 4.184922 2.167232 2.675280 5.038197 5.100137 6.428326 3.436781 1.094846 6.471059 7.040809 3.924021 2.187798 3.448816 4.934934 7.150207 4.342709 0.000000 5.080900 6.081103 6.091421 5.373911 3.449885 5.702182 4.684500 3.891644 2.173107 3.435260 5.726005 6.981123 1.094941 2.180702 7.006704 8.062927 8.076566 2.506720 4.358646 4.959362 7.246808 0.000000 6.151984 4.826740 5.744469 4.644284 3.953169 6.360913 5.475287 3.425389 3.444976 2.171611 6.131798 7.746036 2.183498 1.094437 7.353676 8.741223 8.572311 4.351987 2.532440 5.187696 8.134765 2.517512 0.000000 5.822089 5.537694 5.124253 5.121660 5.051971 3.446148 4.724172 5.220091 5.802049 6.054254 2.175751 3.924718 6.560964 6.671075 1.095290 3.444776 2.179437 6.075157 6.479181 2.499550 5.019289 7.317294 7.491278 0.000000 4.931224 7.115971 5.332815 6.254776 6.022157 3.444999 4.677263 6.669284 6.969822 8.014896 3.924470 2.173116 8.264011 8.725849 3.443845 1.095285 2.181089 6.843604 8.609740 5.020401 2.525756 9.045877 9.784900 4.348807 0.000000 6.165852 6.929991 5.841202 6.358284 6.339852 3.928282 5.423062 6.732286 7.232570 7.860511 3.439495 3.438927 8.292014 8.571611 2.179273 2.182168 1.095741 7.281876 8.332517 4.341084 4.356836 9.066749 9.516418 2.509733 2.511922 0.000000 0.7964143 0.3458424 0.3094681 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6659 LenP2D= 22576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.01D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.715333227153 -779.168505799698 0.546827427455 -778.585399765037 0.583106034661 -779.946757800607 -1.361358035571 -779.956863304858 -0.010105504251 -780.014127116453 -0.057263811595 -780.102000194095 -0.087873077642 -780.108479414686 -0.006479220591 -780.109453585221 -0.000974170535 -780.109569151453 -0.000115566232 -780.109573035004 -0.000003883551 -780.109674485675 -0.000101450672 -780.109672076725 0.000002408950 -780.109674830864 -0.000002754139 -780.109674925772 -0.000000094908 -780.109675038996 -0.000000113223 -780.109675065585 -0.000000026589 -780.109675067117 -0.000000001532 -780.109675067178 -0.000000000061 -780.109675067165 0.000000000013 -780.109675067 20 7.777356168456e+02 -4.087711195476e+03 1.396548068660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05192822e-01 2.07323970e+00 -1.16891381e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002884645 -0.003221234 0.045202723 0.034532907 -0.029464975 -0.023882809 -0.046316981 -0.009614159 0.020356675 0.001350040 0.000418285 -0.001527227 -0.041256716 -0.004352957 0.008100359 0.006676285 0.007217816 -0.008381524 0.000233998 -0.009246176 0.000456987 0.028686584 0.016930274 -0.011370890 0.009428444 0.018845069 -0.000131711 0.019795745 -0.004466531 -0.010101207 -0.000320693 0.004657292 -0.015484765 -0.014077698 -0.004528174 0.011558020 0.003982225 0.014865368 0.002317137 0.007393245 -0.000002182 -0.004256598 0.000929748 0.002963712 -0.010987726 -0.005877357 -0.002793225 0.007454854 -0.010837540 0.000860386 -0.008137025 -0.005334707 0.001444229 0.002726217 -0.001718603 -0.007511443 -0.000287165 0.008052943 0.001196793 0.000551493 0.005940377 -0.001013589 0.004993915 0.001946194 0.006136972 0.000207866 0.004923868 0.000503367 -0.002606977 -0.000064160 0.001617914 -0.006187613 -0.005171698 -0.001657544 0.003005071 -0.005781093 0.000214712 -0.003588079 0.046316981 0.013083058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.131215382138 -780.131274549165 -0.000059167026 -780.131274086516 0.000000462649 -780.131274463280 -0.000000376764 -780.131274381407 0.000000081872 -780.131275130323 -0.000000748916 -780.131275168168 -0.000000037845 -780.131275168568 -0.000000000400 -780.131275168596 -0.000000000028 -780.131275168607 -0.000000000011 -780.131275169 10 7.764384744550e+02 -4.048820594084e+03 1.377936050652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13256 0.85911 0.97850 0.87591 1.34043 0.96271 1.05425 0.43436 0.35167 0.20664 1.13277 0.85881 0.99193 0.93082 1.13679 1.17248 0.97531 0.36965 0.35309 0.27814 1.13278 0.85877 0.99336 0.94087 0.95449 1.28850 1.03639 0.25633 0.41718 0.30208 1.15966 0.83046 0.89258 0.66148 0.96047 0.99844 0.94998 0.18991 0.19135 0.15154 1.17436 0.81378 0.75661 0.43915 0.89314 0.90100 0.80267 -0.05173 -0.04596 0.08448 1.17437 0.81389 0.75600 0.43598 0.89690 0.79555 0.91131 -0.08127 0.19158 -0.23337 1.17461 0.81364 0.78959 0.40614 0.91801 0.68086 0.86707 0.07607 0.19642 0.05872 1.17438 0.81379 0.76173 0.42259 0.90680 0.78811 0.87784 -0.05301 -0.01778 0.10141 1.17440 0.81400 0.75577 0.56020 0.88401 0.90586 0.81779 0.08643 0.12914 0.20793 1.17438 0.81399 0.75519 0.57371 0.87570 0.93112 0.80655 0.12659 0.11893 0.19096 1.17439 0.81396 0.75382 0.57262 0.93369 0.76243 0.91149 0.13511 0.23175 0.05999 1.17440 0.81401 0.75646 0.55828 0.90266 0.74351 0.95666 0.04456 0.20267 0.19467 1.17444 0.81410 0.75947 0.53937 0.87892 0.92067 0.79542 0.06227 0.13657 0.14653 1.17441 0.81413 0.75632 0.54637 0.90712 0.88787 0.81022 0.15485 -0.00844 0.16250 1.17441 0.81413 0.75583 0.52355 0.90399 0.76593 0.93670 -0.02893 0.22719 0.15650 1.17441 0.81413 0.75548 0.53436 0.93067 0.76352 0.91137 0.12503 0.23474 -0.01710 1.17445 0.81413 0.75926 0.53912 0.92696 0.74674 0.91777 0.10681 0.21657 0.02511 0.51173 0.21960 0.50599 0.20691 0.51530 0.24375 0.51046 0.21479 0.51370 0.24187 0.51345 0.24084 0.51525 0.25240 0.51514 0.24983 0.51520 0.25010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C H H H H H H H H H -0.196137 -0.199783 -0.180755 0.014141 0.232496 0.339066 0.018879 0.224147 -0.335518 -0.367128 -0.349257 -0.347883 -0.227766 -0.205352 -0.229296 -0.226613 -0.226931 0.268670 0.287097 0.240952 0.274750 0.244430 0.245712 0.232348 0.235035 0.234697 0.00000 3.70942960e-01 1.64026616e+00 -1.09408323e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9428 4.1691 -2.7809 5.0994 -73.3568 -101.7788 -101.9698 9.0111 0.5754 -3.2704 19.0117 -9.4104 -9.6013 9.0111 0.5754 -3.2704 4.6103 19.5254 -21.5951 24.5659 1.7213 -15.2671 -10.4274 -6.2962 20.0035 0.9267 -2851.6556 -972.6378 -823.6285 15.6555 -47.2332 -38.8889 -78.8048 32.5196 -112.0894 -704.1690 -632.8381 -304.6391 -50.0014 20.6277 -33.8764 0 -780.1312752 6.613E-9 1.414E-5 14.1347159,-6.9963808,-7.1383351,6.6995158,0.4277644,-2.4314788 C01 [X(C13H9N1O3)] 0.370943 1.6402662 -1.0940832 @ 0.000005407 0.000000770 0.000035953 0.000002523 -0.000013660 0.000003626 0.000017665 0.000006772 0.000002701 -0.000030083 0.000003630 0.000012186 -0.000005992 -0.000045913 -0.000015946 0.000018955 0.000005033 0.000022045 -0.000012490 0.000021176 -0.000066843 -0.000011018 0.000006943 0.000021071 0.000015113 0.000027108 0.000000789 0.000021372 0.000013010 0.000001186 -0.000000018 -0.000007359 -0.000003218 -0.000012324 0.000005972 0.000000816 -0.000012442 0.000004900 0.000006430 0.000003414 -0.000027573 -0.000012669 0.000002492 0.000000305 -0.000002669 0.000003012 0.000002947 0.000009522 -0.000000518 0.000000048 -0.000001931 -0.000000150 0.000001948 -0.000007831 -0.000006508 -0.000010187 0.000002826 -0.000000543 -0.000002497 -0.000001784 0.000001603 0.000009094 0.000002732 0.000003801 -0.000000914 -0.000009748 0.000000866 -0.000002538 -0.000002183 -0.000000690 -0.000006371 -0.000000414 -0.000002122 0.000008042 0.000001672 -0.000001327 -0.000000685 0.000001683 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,5,8,7,4,1,2,3/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s4s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000137514 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,5,8,7,4,1,2,3/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s4s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11930.inp" -scrdir="/scratch/" chk=000137514-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000033 0.030393 0.008762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.569920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.3147951881 188 444 188 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,5,8,7,4,1,2,3/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s4s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228087 0.000000 3.351772 2.280943 0.000000 3.938138 1.290485 1.292116 0.000000 2.396957 3.658214 2.814164 2.515297 0.000000 2.419798 4.533135 2.926287 3.435349 2.606362 0.000000 1.265372 4.315416 2.667124 3.050276 1.524509 1.495537 0.000000 3.534359 2.383350 2.379135 1.484792 1.418167 3.374224 2.617220 0.000000 3.017811 4.800369 4.213035 3.790037 1.416873 3.609259 2.511416 2.420128 0.000000 4.749474 2.766999 3.619071 2.474818 2.481653 4.685411 3.911150 1.412256 2.826354 0.000000 3.690158 4.370779 3.433995 3.545042 3.007258 1.420183 2.551714 3.449391 3.895538 4.540516 0.000000 2.866778 5.520594 3.619346 4.463284 3.889586 1.421070 2.505029 4.655542 4.857041 6.020163 2.454561 0.000000 4.365607 5.009557 5.021440 4.279355 2.464054 4.850474 3.829675 2.796757 1.412074 2.442372 4.882754 6.172079 0.000000 5.082867 4.172965 4.787640 3.770176 2.858734 5.292169 4.381111 2.431008 2.452072 1.408303 5.153235 6.666716 1.415373 0.000000 4.860649 5.241668 4.411236 4.619579 4.416916 2.454021 3.838466 4.750813 5.267399 5.780230 1.411082 2.829439 6.209062 6.431538 0.000000 4.267562 6.226111 4.550629 5.350458 5.055649 2.452393 3.804941 5.682408 6.011206 6.997733 2.829203 1.407634 7.264078 7.693758 2.452086 0.000000 5.093260 6.105458 4.888962 5.417874 5.270100 2.832546 4.327383 5.723675 6.184095 6.897824 2.447193 2.446917 7.282289 7.595244 1.414272 1.416986 0.000000 2.854637 5.769309 4.879671 4.672321 2.164542 3.725446 2.665503 3.411375 1.094509 3.920793 4.172991 4.794975 2.180311 3.445381 5.470361 5.957563 6.244335 0.000000 5.637214 2.407900 3.908035 2.648650 3.455947 5.427251 4.780008 2.164380 3.918959 1.093297 5.181910 6.713964 3.447214 2.193120 6.301429 7.605774 7.428930 5.013256 0.000000 4.021305 3.988933 3.569711 3.278252 2.642460 2.187329 2.784889 2.892737 3.371234 3.742495 1.096006 3.450605 4.116907 4.272827 2.172797 3.925127 3.437805 3.833459 4.386745 0.000000 2.531910 5.977293 3.846838 4.845238 4.184922 2.167232 2.675281 5.038198 5.100137 6.428327 3.436782 1.094846 6.471059 7.040809 3.924022 2.187798 3.448816 4.934935 7.150207 4.342710 0.000000 5.080900 6.081103 6.091421 5.373911 3.449885 5.702183 4.684500 3.891644 2.173107 3.435260 5.726004 6.981123 1.094941 2.180701 7.006704 8.062928 8.076566 2.506719 4.358646 4.959362 7.246808 0.000000 6.151983 4.826740 5.744469 4.644283 3.953169 6.360913 5.475287 3.425389 3.444976 2.171610 6.131798 7.746036 2.183499 1.094438 7.353676 8.741223 8.572311 4.351987 2.532440 5.187696 8.134765 2.517513 0.000000 5.822088 5.537693 5.124253 5.121660 5.051971 3.446148 4.724172 5.220091 5.802049 6.054254 2.175750 3.924718 6.560964 6.671074 1.095290 3.444777 2.179438 6.075157 6.479181 2.499550 5.019290 7.317294 7.491277 0.000000 4.931223 7.115971 5.332816 6.254777 6.022156 3.444998 4.677263 6.669284 6.969822 8.014896 3.924470 2.173116 8.264010 8.725848 3.443845 1.095285 2.181089 6.843604 8.609740 5.020401 2.525755 9.045877 9.784900 4.348807 0.000000 6.165852 6.929990 5.841203 6.358284 6.339851 3.928282 5.423062 6.732286 7.232570 7.860511 3.439495 3.438927 8.292014 8.571610 2.179273 2.182168 1.095741 7.281876 8.332517 4.341084 4.356835 9.066749 9.516417 2.509733 2.511922 0.000000 C13H9NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,6,5,8,7,4,1,2,3/E:(2,3)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:26O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;;s1s5s6;s4s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s15s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7964143 0.3458425 0.3094681 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= 7260 NPrTT= 38059 LenC2= 6659 LenP2D= 22576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.01D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.729570728570 -779.070457962620 0.659112765950 -779.386268705299 -0.315810742679 -777.749963302273 1.636305403026 -780.111188589153 -2.361225286880 -780.090344432911 0.020844156242 -780.072071194894 0.018273238017 -780.129338741973 -0.057267547079 -780.131163402176 -0.001824660203 -780.131254109483 -0.000090707307 -780.131267122179 -0.000013012696 -780.131269092887 -0.000001970708 -780.131253865273 0.000015227614 -780.131254155495 -0.000000290222 -780.131254070544 0.000000084951 -780.131254172330 -0.000000101787 -780.131254249501 -0.000000077171 -780.131254256376 -0.000000006874 -780.131254256625 -0.000000000249 -780.131254256640 -0.000000000015 -780.131254256654 -0.000000000014 -780.131254257 21 7.764386521891e+02 -4.048820810669e+03 1.377936109035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207675. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.40D-15 1.23D-09 XBig12= 4.94D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 4.09D+02 7.58D+00. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 1.11D+00 1.13D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 1.24D-03 2.83D-03. 68 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 2.58D-07 5.53D-05. 13 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 2.62D-11 3.67D-07. 3 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 3.59D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.956 -9.678 141.053 19.343 12.255 121.334 396.874 -3.447 331.990 75.266 67.291 285.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1455.800S 2017-07-11T22:59:54.000+02:00 -18.81119 -18.80911 -18.76658 -14.21929 -10.00796 -9.99065 -9.96043 -9.94956 -9.94753 -9.94614 -9.94522 -9.93079 -9.92617 -9.92491 -9.92235 -9.92047 -9.91910 -1.11902 -0.96528 -0.96123 -0.83055 -0.79280 -0.75227 -0.73008 -0.70167 -0.69029 -0.65721 -0.61055 -0.57735 -0.56405 -0.55586 -0.52493 -0.49970 -0.48295 -0.47463 -0.46352 -0.45432 -0.43699 -0.43301 -0.42035 -0.41558 -0.40240 -0.38859 -0.38073 -0.36964 -0.36080 -0.35285 -0.34722 -0.32837 -0.32454 -0.31326 -0.27828 -0.27200 -0.26887 -0.26265 -0.24809 -0.24213 -0.23844 -0.21640 -0.14657 -0.10654 -0.07585 -0.06070 -0.05070 -0.01387 0.04469 0.06308 0.08758 0.09189 0.09748 0.10727 0.11497 0.11912 0.12670 0.12903 0.13263 0.14380 0.15306 0.16690 0.17427 0.19514 0.19975 0.20362 0.21223 0.21899 0.23090 0.23880 0.24931 0.25094 0.26165 0.27190 0.27520 0.28870 0.29297 0.30657 0.31264 0.32147 0.33037 0.33679 0.34104 0.34520 0.35140 0.35865 0.36064 0.36917 0.37189 0.38823 0.39186 0.39394 0.39927 0.40444 0.41272 0.41898 0.43825 0.45291 0.46041 0.46856 0.47301 0.48220 0.50008 0.52155 0.52970 0.53162 0.55244 0.57313 0.58248 0.58889 0.60413 0.60657 0.61955 0.62316 0.62886 0.65775 0.66732 0.68044 0.69372 0.70811 0.73573 0.74395 0.77205 0.80281 0.81536 0.82827 0.85620 0.87703 0.89441 0.90170 0.90961 0.93116 0.94683 0.95973 0.96745 0.99280 1.00800 1.04044 1.06610 1.10101 1.10983 1.13462 1.16353 1.17906 1.20119 1.25862 1.27438 1.33143 1.37427 1.44613 1.48159 1.59346 1.69438 1.74671 22.23815 22.39066 22.49954 22.53050 22.53860 22.54593 22.59633 22.62659 22.64929 22.66266 22.67194 22.74334 22.76093 31.34095 41.45262 41.53971 41.54883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C H H H H H H H H H -0.196080 -0.199809 -0.180748 0.014090 0.232604 0.339235 0.018667 0.224325 -0.335453 -0.367288 -0.349310 -0.348035 -0.227717 -0.205342 -0.229309 -0.226614 -0.226923 0.268655 0.287118 0.240941 0.274825 0.244390 0.245688 0.232368 0.235039 0.234684 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 O O O N C C C C C C C C C C C C C -0.196080 -0.199809 -0.180748 0.014090 0.232604 0.339235 0.018667 0.224325 -0.066798 -0.080170 -0.108368 -0.073210 0.016673 0.040346 0.003059 0.008425 0.007761 0.00000 5.16799610e-01 -7.69346976e-01 1.77930239e+00 2.09955680e+02 -9.67822575e+00 1.41053227e+02 1.93427872e+01 1.22550602e+01 1.21333783e+02 -10.8622 -3.4490 -3.0306 -0.0005 -0.0004 -0.0001 20.4667 42.6767 60.4313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3990 42.6462 60.4294 89.8326 113.5543 138.5131 172.8724 220.0450 251.2871 272.4117 333.0024 393.3260 400.3945 413.4742 431.1463 446.3476 524.3788 570.5456 612.6716 628.4795 652.8680 663.9039 685.0940 699.4719 711.5467 751.2498 783.3216 792.4398 799.3310 860.4979 887.9722 917.7713 946.5465 975.0536 989.1032 991.4080 1002.3620 1008.1934 1024.0802 1035.2453 1060.6267 1085.1564 1137.1526 1150.0871 1175.0242 1175.7360 1187.6569 1213.0926 1254.2204 1283.7764 1317.3700 1366.7682 1385.0985 1389.0886 1427.5747 1435.3310 1463.4295 1478.7426 1552.5951 1575.2900 1591.2888 1605.8082 1609.8685 3128.5037 3136.3596 3144.8206 3148.2258 3159.0828 3159.8773 3170.7560 3171.0830 3184.8253 8.3640 4.2254 5.8464 7.5319 6.7520 6.9240 5.9684 5.5557 5.8807 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