Gaussian 09 GINC-KIMIK2019 CBGUSER 000148931 EM64L-G09RevD.01 22-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 216.15129999999988 0 1 AuxInfo=1/0/N:13,16,17,11,12,15,10,9,14,7,5,8,6,3,4,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:27O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s5;s6;s7;s8;s3;s4s9;s10s14;s11;s12s16;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22919.inp" -scrdir="/scratch/" chk=000148931.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148931 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 4 4 6 8 13 14 6 7 9 10 8 11 12 14 18 15 19 16 20 17 21 22 23 24 15 25 17 26 27 1.2544 1.2546 1.375 1.375 1.4494 1.4205 1.3951 1.4311 1.4108 1.3996 1.3952 1.4108 1.3996 1.3995 1.0864 1.3975 1.0846 1.3995 1.0864 1.3975 1.0846 1.0922 1.0927 1.0923 1.3928 1.0879 1.3928 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 1 1 2 6 6 7 3 3 5 5 5 8 3 3 7 5 5 14 6 6 15 7 7 16 8 8 17 3 3 3 22 22 23 4 4 9 10 10 14 11 11 17 12 12 16 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 13 13 2 14 14 7 9 9 5 10 10 8 11 11 7 12 12 14 18 18 15 19 19 16 20 20 17 21 21 22 23 24 23 24 24 9 15 15 14 25 25 17 26 26 16 27 27 110.8311 124.5783 124.5906 122.0739 118.9661 118.9601 107.3746 118.5596 134.0658 107.2134 130.0393 122.7474 107.3643 134.0813 118.5544 107.2166 130.0307 122.7527 119.3539 118.6558 121.9903 117.6279 122.082 120.2894 119.3542 120.7878 119.858 117.6218 122.1191 120.2583 109.7523 107.998 109.7597 110.593 108.1563 110.5794 119.5552 119.7117 120.733 120.9783 117.2951 121.7266 120.7365 119.5343 119.7292 120.9805 119.44 119.5794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 1 1 2 2 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 11 11 5 5 8 8 3 3 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 4 4 9 9 11 11 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 6 6 6 6 8 8 8 8 13 13 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 5 10 5 10 7 12 7 12 22 23 24 22 23 24 9 15 9 15 3 10 3 10 8 11 8 11 14 18 14 18 15 19 15 19 3 12 3 12 16 20 16 20 17 21 17 21 4 15 4 15 14 25 14 25 17 26 17 26 16 27 16 27 10 25 10 25 12 27 12 27 -0.0075 179.9827 -179.952 0.0383 0.015 -179.9913 179.9594 -0.0469 -30.7459 89.8914 -149.4834 149.3172 -90.0455 30.5797 -179.9074 -0.0003 0.0731 179.9802 -0.0028 -179.9939 179.9972 0.0061 0.0118 179.9994 -179.9882 -0.0007 -0.0103 179.9799 179.9897 -0.02 -179.9947 -0.2843 -0.0058 179.7046 -0.0162 179.9896 179.994 -0.0003 -179.9769 -0.0015 0.0096 179.985 179.9983 0.3163 -0.0089 -179.6909 179.921 0.0148 -0.0689 -179.9751 0.01 179.9485 -179.7058 0.2327 -0.0096 179.9744 -179.9853 -0.0013 0.0088 -179.9233 179.697 -0.2351 -179.9209 0.1434 -0.0148 -179.9505 0.0002 179.9323 -179.9838 -0.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6789 LenP2D= 23127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.49D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01003 0.01419 0.01420 0.01538 0.01872 0.01922 0.01944 0.01973 0.02015 0.02018 0.02039 0.02046 0.02090 0.02095 0.02097 0.02107 0.02118 0.02134 0.02140 0.02143 0.02157 0.02162 0.07355 0.07644 0.12414 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16067 0.16383 0.22019 0.22029 0.22640 0.22804 0.24540 0.24590 0.24946 0.24992 0.25000 0.25001 0.25136 0.28041 0.34484 0.34555 0.34595 0.35056 0.35177 0.35194 0.35228 0.35241 0.35436 0.35454 0.38114 0.38510 0.39186 0.41135 0.41337 0.41456 0.41992 0.44088 0.44992 0.45278 0.45655 0.46164 0.46411 0.46838 0.47331 0.48821 0.49083 0.78575 0.81606 RFO step: Lambda=-1.67244774D-06. 1 2 3 0.00149296 0.00000296 0.00000000 0.00000284 0.00000090 0.00000090 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 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 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 2.44874 2.44857 2.64185 2.67409 2.76577 2.78369 2.73072 2.75607 2.65482 2.67430 2.71564 2.66970 2.66439 2.66946 2.06585 2.65339 2.06739 2.66688 2.07003 2.66946 2.06888 2.08335 2.09079 2.08345 2.68899 2.06516 2.68833 2.06916 2.07029 1.89923 2.19512 2.18856 2.15640 2.06300 2.06378 1.86396 2.09111 2.32811 1.90025 2.25933 2.12361 1.86124 2.33452 2.08743 1.89998 2.25558 2.12763 2.05527 2.14283 2.08508 2.06184 2.12607 2.09524 2.07463 2.10691 2.10165 2.05029 2.12950 2.10336 1.91744 1.95075 1.91467 1.89932 1.88206 1.89818 2.07210 2.06954 2.14155 2.09297 2.11996 2.07025 2.10798 2.09121 2.08399 2.11838 2.08142 2.08338 -0.01434 3.12776 -3.13187 0.01023 0.01449 -3.12757 3.13213 -0.00993 -0.54418 1.56605 -2.61022 2.62535 -1.54760 0.55932 3.13990 0.00111 -0.00132 -3.14011 0.00866 -3.13338 -3.13356 0.00758 0.00018 3.14039 -3.14066 -0.00045 -0.00212 3.13997 3.13864 -0.00245 3.13305 -0.01699 -0.00799 3.12516 -0.00885 3.13317 3.13389 -0.00728 -3.13792 0.00279 0.00216 -3.14032 -3.13359 0.01650 0.00748 -3.12562 -3.14130 -0.00264 -0.00019 3.13847 0.00317 3.14119 -3.13013 0.00788 0.00236 3.14066 -3.13835 -0.00005 -0.00283 -3.14091 3.13040 -0.00768 3.14081 0.00270 0.00215 -3.13597 -0.00205 3.13602 -3.14037 -0.00230 -0.00039 -0.00032 -0.00015 0.00002 -0.00023 -0.00004 -0.00023 -0.00009 0.00018 0.00006 -0.00034 0.00015 0.00008 0.00018 -0.00007 -0.00002 -0.00004 0.00002 -0.00004 0.00000 -0.00007 -0.00008 0.00000 -0.00005 -0.00001 -0.00004 -0.00006 -0.00004 -0.00002 0.00004 0.00013 -0.00018 -0.00023 0.00010 0.00013 -0.00001 -0.00010 0.00010 -0.00003 -0.00010 0.00013 0.00009 -0.00007 -0.00002 -0.00009 0.00000 0.00009 0.00001 0.00009 -0.00009 0.00000 -0.00008 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00001 0.00006 -0.00007 0.00005 0.00000 -0.00006 0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00006 0.00006 0.00006 0.00004 0.00004 -0.00004 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00012 0.00012 -0.00012 0.00006 -0.00007 0.00010 0.00000 -0.00002 -0.00007 -0.00008 -0.00011 -0.00005 -0.00012 -0.00002 -0.00002 -0.00004 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00008 0.00010 -0.00002 0.00003 0.00000 -0.00002 -0.00006 0.00004 0.00002 0.00009 -0.00013 0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00007 0.00004 -0.00020 0.00049 -0.00029 0.00002 -0.00011 0.00009 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00012 0.00007 0.00010 -0.00012 -0.00005 -0.00012 -0.00013 -0.00013 0.00027 -0.00018 0.00048 -0.00030 -0.00002 0.00007 -0.00004 0.00003 0.00002 -0.00005 0.00009 0.00001 0.00033 0.00025 -0.00009 -0.00001 -0.00033 -0.00025 0.00012 0.00010 0.00006 0.00040 0.00038 0.00034 -0.00004 -0.00002 0.00001 0.00003 -0.00006 0.00001 -0.00001 0.00006 0.00000 0.00004 -0.00006 -0.00002 -0.00003 -0.00005 0.00004 0.00001 0.00006 -0.00008 -0.00003 -0.00016 0.00006 -0.00002 0.00002 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00008 0.00006 0.00001 0.00015 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00010 0.00009 0.00001 0.00000 0.00002 0.00001 0.00004 0.00005 -0.00009 -0.00008 0.00004 0.00005 0.00007 0.00008 -0.00005 -0.00007 -0.00004 -0.00006 -0.00044 -0.00035 -0.00030 0.00011 -0.00063 -0.00001 -0.00048 -0.00022 0.00041 0.00013 -0.00075 0.00035 0.00018 0.00045 -0.00021 -0.00004 -0.00012 0.00007 -0.00010 0.00003 -0.00021 -0.00022 0.00001 -0.00013 0.00002 -0.00011 -0.00010 -0.00011 -0.00004 0.00015 0.00056 -0.00077 -0.00093 0.00042 0.00051 -0.00009 -0.00037 0.00046 -0.00008 -0.00039 0.00047 0.00033 -0.00025 -0.00008 -0.00034 -0.00001 0.00035 0.00004 0.00068 -0.00071 -0.00003 -0.00054 0.00058 -0.00016 0.00012 0.00005 -0.00017 0.00028 -0.00010 0.00041 -0.00034 0.00036 -0.00008 -0.00041 0.00004 -0.00021 0.00015 0.00006 -0.00016 0.00040 -0.00024 0.00017 -0.00013 -0.00004 -0.00010 0.00001 0.00009 -0.00137 -0.00035 0.00155 0.00257 0.00127 0.00025 -0.00162 -0.00264 0.00190 0.00185 0.00193 0.00528 0.00523 0.00531 0.00308 0.00283 -0.00302 -0.00327 0.00093 0.00001 0.00075 -0.00018 -0.00015 -0.00028 0.00007 -0.00006 0.00009 0.00034 -0.00016 0.00010 -0.00108 -0.00041 0.00005 0.00072 -0.00067 0.00026 -0.00056 0.00037 -0.00017 -0.00007 -0.00031 -0.00021 0.00104 0.00023 -0.00009 -0.00091 -0.00015 0.00012 -0.00039 -0.00012 0.00015 0.00031 -0.00050 -0.00035 -0.00001 0.00040 -0.00011 0.00030 -0.00023 -0.00044 0.00057 0.00036 0.00002 -0.00014 -0.00025 -0.00040 0.00029 0.00050 -0.00012 0.00009 -0.00032 -0.00023 -0.00041 0.00017 -0.00070 0.00009 -0.00049 -0.00024 0.00035 0.00006 -0.00086 0.00030 0.00006 0.00042 -0.00023 -0.00009 -0.00011 0.00003 -0.00011 0.00003 -0.00022 -0.00024 0.00003 -0.00014 -0.00002 -0.00014 -0.00015 -0.00013 -0.00007 0.00006 0.00066 -0.00080 -0.00091 0.00041 0.00048 -0.00015 -0.00033 0.00048 0.00001 -0.00052 0.00051 0.00036 -0.00029 -0.00006 -0.00030 -0.00008 0.00038 -0.00017 0.00117 -0.00100 -0.00001 -0.00065 0.00066 -0.00018 0.00013 0.00005 -0.00021 0.00028 -0.00006 0.00053 -0.00027 0.00046 -0.00020 -0.00046 -0.00007 -0.00034 0.00002 0.00032 -0.00033 0.00087 -0.00054 0.00015 -0.00006 -0.00009 -0.00007 0.00003 0.00004 -0.00127 -0.00034 0.00189 0.00282 0.00118 0.00024 -0.00194 -0.00288 0.00202 0.00195 0.00199 0.00568 0.00561 0.00565 0.00305 0.00281 -0.00300 -0.00324 0.00088 0.00003 0.00074 -0.00011 -0.00015 -0.00024 0.00001 -0.00008 0.00006 0.00029 -0.00012 0.00011 -0.00102 -0.00048 0.00002 0.00056 -0.00061 0.00024 -0.00054 0.00032 -0.00017 -0.00008 -0.00027 -0.00018 0.00097 0.00029 -0.00008 -0.00076 -0.00016 0.00009 -0.00038 -0.00014 0.00012 0.00027 -0.00040 -0.00026 0.00000 0.00040 -0.00009 0.00031 -0.00019 -0.00038 0.00047 0.00028 0.00006 -0.00008 -0.00018 -0.00033 0.00024 0.00043 -0.00016 0.00003 2.44842 2.44835 2.64143 2.67427 2.76507 2.78378 2.73023 2.75582 2.65516 2.67436 2.71478 2.67000 2.66444 2.66988 2.06562 2.65331 2.06728 2.66690 2.06992 2.66949 2.06865 2.08311 2.09082 2.08331 2.68897 2.06502 2.68818 2.06903 2.07021 1.89930 2.19578 2.18776 2.15549 2.06341 2.06427 1.86381 2.09078 2.32859 1.90026 2.25881 2.12412 1.86160 2.33423 2.08736 1.89967 2.25549 2.12802 2.05511 2.14400 2.08408 2.06183 2.12542 2.09591 2.07445 2.10704 2.10170 2.05008 2.12978 2.10330 1.91796 1.95048 1.91513 1.89912 1.88160 1.89811 2.07176 2.06955 2.14187 2.09263 2.12083 2.06971 2.10813 2.09115 2.08390 2.11831 2.08145 2.08342 -0.01561 3.12742 -3.12998 0.01305 0.01566 -3.12734 3.13019 -0.01281 -0.54216 1.56800 -2.60823 2.63103 -1.54199 0.56496 -3.14024 0.00392 -0.00433 3.13984 0.00954 -3.13336 -3.13282 0.00747 0.00003 3.14015 -3.14065 -0.00052 -0.00207 3.14026 3.13852 -0.00234 3.13202 -0.01747 -0.00797 3.12572 -0.00947 3.13341 3.13335 -0.00696 -3.13809 0.00271 0.00188 -3.14050 -3.13263 0.01679 0.00740 -3.12637 -3.14146 -0.00255 -0.00057 3.13834 0.00330 3.14146 -3.13053 0.00763 0.00236 3.14106 -3.13844 0.00026 -0.00303 -3.14129 3.13087 -0.00739 3.14087 0.00261 0.00196 -3.13630 -0.00181 3.13645 -3.14053 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000080 0.008118 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.310183e-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 1 2 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 4 4 6 8 13 14 6 7 9 10 8 11 12 14 18 15 19 16 20 17 21 22 23 24 15 25 17 26 27 1.2958 1.2957 1.398 1.4151 1.4636 1.4731 1.445 1.4584 1.4049 1.4152 1.4371 1.4127 1.4099 1.4126 1.0932 1.4041 1.094 1.4112 1.0954 1.4126 1.0948 1.1025 1.1064 1.1025 1.423 1.0928 1.4226 1.095 1.0955 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 1 1 2 6 6 7 3 3 5 5 5 8 3 3 7 5 5 14 6 6 15 7 7 16 8 8 17 3 3 3 22 22 23 4 4 9 10 10 14 11 11 17 12 12 16 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 13 13 2 14 14 7 9 9 5 10 10 8 11 11 7 12 12 14 18 18 15 19 19 16 20 20 17 21 21 22 23 24 23 24 24 9 15 15 14 25 25 17 26 26 16 27 27 108.818 125.771 125.3954 123.5529 118.2011 118.246 106.7972 119.8117 133.391 108.876 129.4503 121.6736 106.6412 133.7581 119.6007 108.8607 129.2349 121.9043 117.7584 122.775 119.4665 118.1346 121.8151 120.0486 118.8677 120.7169 120.4155 117.4731 122.0115 120.5136 109.861 111.7697 109.7026 108.823 107.8344 108.7577 118.7224 118.5756 122.7018 119.9182 121.4647 118.6168 120.7783 119.8177 119.4037 121.3744 119.2564 119.3689 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 1 1 2 2 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 11 11 5 5 8 8 3 3 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 4 4 9 9 11 11 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 6 6 6 6 8 8 8 8 13 13 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 5 10 5 10 7 12 7 12 22 23 24 22 23 24 9 15 9 15 3 10 3 10 8 11 8 11 14 18 14 18 15 19 15 19 3 12 3 12 16 20 16 20 17 21 17 21 4 15 4 15 14 25 14 25 17 26 17 26 16 27 16 27 10 25 10 25 12 27 12 -0.8214 179.2072 -179.4427 0.5859 0.83 -179.1968 179.4578 -0.5691 -31.1794 89.728 -149.5545 150.4215 -88.671 32.0465 -180.0971 0.0637 -0.0757 180.0852 0.4963 -179.5297 -179.5397 0.4343 0.0103 179.9313 -179.9467 -0.0257 -0.1216 179.907 179.831 -0.1404 179.5104 -0.9732 -0.4578 179.0586 -0.5072 179.5173 179.5584 -0.4171 -179.7895 0.1598 0.1235 -179.9273 -179.5416 0.9453 0.4285 -179.0846 -179.9831 -0.151 -0.0107 179.8214 0.1819 179.977 -179.3433 0.4518 0.1351 179.9465 -179.8143 -0.0029 -0.1623 -179.9607 179.3584 -0.44 179.9553 0.1545 0.123 -179.6779 -0.1176 179.6806 -179.9299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 216.15129999999988 AuxInfo=1/0/N:13,16,17,11,12,15,10,9,14,7,5,8,6,3,4,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:27O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s5;s6;s7;s8;s3;s4s9;s10s14;s11;s12s16;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195238 0.000000 6.287143 6.199070 0.000000 1.254414 1.254624 5.539089 0.000000 4.731411 4.130779 2.229868 3.724574 0.000000 4.912550 4.919385 1.375003 4.184374 1.395107 0.000000 6.117036 5.253177 2.229978 5.043932 1.431089 2.277441 0.000000 6.922045 6.392498 1.375028 5.984297 2.277332 2.264074 1.395160 0.000000 3.570502 2.720997 3.556496 2.436790 1.410831 2.412200 2.616651 3.674500 0.000000 4.118029 4.733444 2.515109 3.720950 2.453132 1.399646 3.622289 3.632629 2.827383 0.000000 6.956767 5.690606 3.556490 5.777006 2.616737 3.674565 1.410762 2.412121 3.393737 4.983749 0.000000 8.312054 7.676924 2.514996 7.346277 3.622183 3.632539 2.453195 1.399593 4.983677 4.963060 2.827375 0.000000 7.186542 7.415478 1.449429 6.615129 3.632519 2.500725 3.632683 2.500888 4.879524 3.100405 4.879596 3.100479 0.000000 2.305951 2.306057 4.120515 1.420530 2.425904 2.763859 3.823068 4.631593 1.399547 2.428338 4.760663 6.014652 5.206606 0.000000 2.720690 3.565654 3.721058 2.432944 2.803123 2.392941 4.205781 4.612943 2.427163 1.397510 5.404131 6.003888 4.482785 1.392841 0.000000 8.330730 7.086774 4.120364 7.165090 3.823002 4.631503 2.425772 2.763668 4.760556 6.014597 1.399459 2.428271 5.206591 6.100883 6.621898 0.000000 8.919542 7.954532 3.720888 7.839163 4.205651 4.612810 2.803052 2.392772 5.403997 6.003822 2.427080 1.397456 4.482798 6.621883 6.869416 1.392786 0.000000 3.941680 2.449194 4.383974 2.694186 2.154245 3.391216 2.928075 4.209835 1.086410 3.913633 3.241638 5.381218 5.778210 2.179460 3.421710 4.638783 5.530672 0.000000 4.768380 5.687597 2.863414 4.589897 3.439918 2.179006 4.452946 4.170959 3.911967 1.084632 5.853475 5.376138 2.911067 3.409322 2.158353 6.760607 6.560061 4.998248 0.000000 6.703823 5.158021 4.407061 5.469034 2.963963 4.242253 2.177084 3.405438 3.282119 5.417091 1.086448 3.913710 5.798635 4.679372 5.570218 2.157027 3.407495 2.787491 6.385328 0.000000 9.023629 8.571589 2.863803 8.138521 4.453118 4.171302 3.440144 2.179276 5.853683 5.376648 3.911877 1.084557 2.911774 6.761032 6.560588 3.408965 2.157913 6.351338 5.587130 4.998153 0.000000 6.868543 7.377771 2.088965 6.455630 3.969095 2.663136 4.276021 3.330922 5.038136 2.791392 5.601938 4.069967 1.092207 5.101656 4.164742 6.067111 5.430196 6.024703 2.310866 6.439637 3.901300 0.000000 7.492535 7.779188 2.067284 6.962418 4.097435 2.991478 4.098132 2.992700 5.299386 3.471785 5.300442 3.473931 1.092731 5.580166 4.818899 5.581789 4.820979 6.193719 3.194416 6.214024 3.197509 1.796258 0.000000 8.109354 8.213148 2.089112 7.481933 4.276364 3.331461 3.969211 2.662880 5.602580 4.070963 5.037909 2.790314 1.092278 6.068114 5.431302 5.100942 4.163717 6.415794 3.901711 6.039209 2.309923 1.769036 1.796169 0.000000 2.443839 3.934365 4.623934 2.686763 3.890695 3.368884 5.288300 5.625356 3.422425 2.128602 6.491127 7.001412 5.174520 2.171912 1.087901 7.707467 7.922150 4.337838 2.443636 6.631828 7.487098 4.685914 5.449619 6.149540 0.000000 9.061368 7.626240 5.205592 7.854612 4.746963 5.663376 3.410514 3.850491 5.521928 7.030176 2.153883 3.408212 6.283794 6.903367 7.546684 1.086834 2.149972 5.219452 7.813069 2.476101 4.299259 7.148666 6.637756 6.134342 8.634535 0.000000 10.006453 9.016933 4.642725 8.923864 5.290215 5.637209 3.889963 3.382452 6.487883 7.014887 3.407108 2.151160 5.202554 7.708309 7.930136 2.148460 1.086941 6.582176 7.505083 4.296849 2.478231 6.175665 5.480996 4.716969 8.973380 2.468296 0.000000 1.0421296 0.2942496 0.2298031 -9.95944 -9.95550 -9.95448 -9.93219 -9.92934 -9.92848 -9.92719 -9.92048 -9.92024 -9.91787 -9.91705 -9.90999 -1.13030 -0.95958 -0.95020 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-0.03878 0.23930 0.51110 0.19603 0.51840 0.23568 0.51955 0.23543 0.51972 0.23969 0.51533 0.24457 0.51453 0.23526 0.51493 0.24360 0.51012 0.20186 0.51894 0.24570 0.51928 0.24593 -7.1572 4.1628 -0.0017 8.2798 -116.0888 -83.9516 -100.8706 5.1044 -0.0569 0.1241 -15.7851 16.3521 -0.5670 5.1044 -0.0569 0.1241 -184.3426 19.4016 -0.8364 -31.4288 35.7525 0.6474 17.5595 -1.6003 0.7713 -0.1600 -4810.2072 -1246.9696 -111.2843 151.0195 -4.3303 62.4120 3.8464 1.6386 -2.6953 -933.1153 -763.4582 -261.0990 2.1709 -0.3448 -21.4480 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 0 216.15129999999988 AuxInfo=1/0/N:13,16,17,11,12,15,10,9,14,7,5,8,6,3,4,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:27O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s5;s6;s7;s8;s3;s4s9;s10s14;s11;s12s16;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283433 0.000000 6.383860 6.315713 0.000000 1.295816 1.295728 5.633917 0.000000 4.789193 4.170456 2.312938 3.758452 0.000000 4.987060 5.010849 1.398006 4.254097 1.445035 0.000000 6.203303 5.308169 2.319981 5.102946 1.458448 2.330939 0.000000 7.014510 6.477138 1.415069 6.060592 2.322203 2.287592 1.437057 0.000000 3.648212 2.766848 3.632968 2.483021 1.404869 2.465827 2.629800 3.713090 0.000000 4.172145 4.823870 2.543891 3.781542 2.497683 1.415180 3.684159 3.673966 2.886602 0.000000 7.042404 5.730866 3.648551 5.829804 2.640633 3.730728 1.412744 2.463050 3.400632 5.047004 0.000000 8.414451 7.765232 2.552294 7.430499 3.672824 3.665940 2.488915 1.409932 5.026659 5.015449 2.880223 0.000000 7.297991 7.553895 1.463584 6.730296 3.732424 2.547270 3.735773 2.558065 4.977255 3.154203 4.986708 3.156221 0.000000 2.377635 2.378116 4.162012 1.473063 2.411995 2.781193 3.837699 4.655168 1.412616 2.447321 4.776142 6.047215 5.271602 0.000000 2.768141 3.656897 3.763830 2.489963 2.836071 2.418318 4.262839 4.659658 2.488421 1.404115 5.463289 6.061097 4.544699 1.422953 0.000000 8.426411 7.138504 4.201631 7.229250 3.855890 4.684974 2.431579 2.803951 4.778307 6.080295 1.411250 2.472204 5.304746 6.124868 6.686001 0.000000 9.023190 8.029371 3.776405 7.917880 4.248658 4.655300 2.821319 2.412688 5.436983 6.063308 2.463763 1.412617 4.554196 6.652849 6.931947 1.422603 0.000000 3.967644 2.417569 4.510938 2.679940 2.198074 3.477553 3.001878 4.311656 1.093200 3.978937 3.314014 5.490683 5.918525 2.170223 3.465949 4.723084 5.633585 0.000000 4.822398 5.788020 2.884174 4.657971 3.497018 2.198179 4.526943 4.218860 3.980548 1.094014 5.928800 5.435546 2.955395 3.440629 2.169512 6.838017 6.628464 5.072720 0.000000 6.783065 5.181058 4.505515 5.510894 2.983053 4.303403 2.185573 3.463415 3.281621 5.480710 1.095413 3.975605 5.911512 4.692771 5.628904 2.181016 3.457157 2.846052 6.460555 0.000000 9.132380 8.672661 2.890228 8.232895 4.515639 4.207559 3.489422 2.196130 5.909127 5.433218 3.974916 1.094802 2.954763 6.802885 6.622593 3.463425 2.182788 6.469831 5.649500 5.070256 0.000000 6.983203 7.528931 2.110421 6.579844 4.078910 2.720309 4.389736 3.398514 5.150613 2.854889 5.718601 4.138692 1.102464 5.179640 4.233390 6.176007 5.514400 6.168871 2.364095 6.561668 3.960139 0.000000 7.655615 7.980382 2.137132 7.135933 4.257614 3.094096 4.257056 3.096227 5.460218 3.570328 5.462364 3.557457 1.106400 5.704671 4.929821 5.725435 4.924780 6.397412 3.265027 6.385874 3.246277 1.796288 0.000000 8.226051 8.351754 2.108471 7.599801 4.377487 3.380782 4.073939 2.725220 5.699216 4.130243 5.151245 2.857097 1.102517 6.134628 5.498313 5.207673 4.244287 6.562239 3.955499 6.157979 2.367657 1.781991 1.795599 0.000000 2.403948 3.960174 4.703810 2.671954 3.927702 3.425251 5.355225 5.700695 3.457708 2.183513 6.549263 7.090309 5.289505 2.169946 1.092835 7.778800 8.005888 4.335951 2.522410 6.675613 7.590182 4.813980 5.608607 6.269200 0.000000 9.170178 7.684154 5.295780 7.929140 4.789964 5.728981 3.426598 3.898722 5.550317 7.107373 2.174230 3.454259 6.387934 6.940891 7.623980 1.094953 2.179964 5.312868 7.900808 2.510283 4.354419 7.264795 6.786485 6.244968 8.713330 0.000000 10.118688 9.098299 4.700727 9.010826 5.342226 5.687114 3.916715 3.409071 6.528921 7.082622 3.448227 2.169881 5.274758 7.747930 8.001059 2.180075 1.095548 6.692425 7.581593 4.351538 2.503952 6.261847 5.575839 4.798195 9.068005 2.497473 0.000000 0.9951698 0.2883866 0.2239180 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6767 LenP2D= 22989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.939588630972 -759.947796965866 -0.008208334894 -760.259025157850 -0.311228191985 -760.272434455744 -0.013409297894 -760.270295882734 0.002138573010 -760.282098374456 -0.011802491721 -760.292603262566 -0.010504888110 -760.292629458913 -0.000026196347 -760.292650093540 -0.000020634627 -760.292651884334 -0.000001790794 -760.292715858288 -0.000063973954 -760.292715927255 -0.000000068967 -760.292716054791 -0.000000127536 -760.292716137210 -0.000000082419 -760.292716175915 -0.000000038705 -760.292716180322 -0.000000004407 -760.292716180654 -0.000000000332 -760.292716180688 -0.000000000034 -760.292716180702 -0.000000000014 -760.292716181 19 7.579125404845e+02 -4.001919614574e+03 1.368834827820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81585528e+00 1.63778619e+00 -6.80077771e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.041264930 0.035759985 0.000046851 -0.003273643 -0.054286932 -0.000000115 -0.003641973 0.036818638 0.006412859 -0.004990209 0.001435558 -0.000112154 0.032404726 -0.030520972 -0.000234027 -0.003385189 0.020783245 -0.000390756 -0.002588159 -0.040493806 -0.000161292 -0.016173549 0.004548927 -0.000544451 -0.019222111 -0.010968545 0.000008083 0.004084721 0.001264584 -0.000123864 0.008139469 -0.002099413 -0.000016382 -0.003613309 0.006864998 -0.000155438 0.000990319 -0.002235927 -0.002131151 -0.023973122 -0.002591101 0.000099907 0.001240126 0.031506165 0.000193079 0.007730040 -0.017517556 0.000040897 -0.013720079 0.010305191 0.000216610 0.006249876 -0.004580158 0.000008508 0.000199664 0.005897966 -0.000306229 0.003913065 -0.004990204 0.000023099 -0.003643541 0.005817095 -0.000294991 0.003209445 0.005508251 0.001557137 -0.003676189 0.010132603 -0.005683479 -0.005841283 0.002062725 0.001571568 0.006322227 -0.003286609 0.000010655 -0.002155452 -0.005097067 -0.000040050 -0.005850799 -0.000037641 0.000005127 0.054286932 0.013674900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.310013685181 -760.310043950575 -0.000030265394 -760.310036188069 0.000007762506 -760.310046581748 -0.000010393679 -760.310046747325 -0.000000165577 -760.310046901462 -0.000000154137 -760.310046931069 -0.000000029607 -760.310046932183 -0.000000001114 -760.310046932480 -0.000000000297 -760.310046932476 0.000000000005 -760.310046932490 -0.000000000015 -760.310046932 11 7.567182833918e+02 -3.965767811172e+03 1.351580984720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784563 -18.784397 -14.196281 -14.073705 -9.970903 -9.964725 -9.962637 -9.962240 -9.935726 -9.934888 -9.934013 -9.932927 -9.928961 -9.925792 -9.922929 -9.922803 -9.916638 -1.092286 -0.936559 -0.931613 -0.809172 -0.791420 -0.749693 -0.724829 -0.700019 -0.682368 -0.667823 -0.622513 -0.596549 -0.557558 -0.545604 -0.536668 -0.493917 -0.488781 -0.474975 -0.453947 -0.446806 -0.442251 -0.440584 -0.422476 -0.417392 -0.410047 -0.398607 -0.393135 -0.389144 -0.380723 -0.369656 -0.342590 -0.336446 -0.324850 -0.318556 -0.303279 -0.274815 -0.253923 -0.250535 -0.243602 -0.223842 -0.217659 -0.203957 -0.122968 -0.080965 -0.045742 -0.025805 -0.014086 0.055850 0.064289 0.067484 0.078069 0.086639 0.102022 0.105407 0.106281 0.115642 0.119204 0.130338 0.138145 0.149681 0.154704 0.166509 0.177734 0.177951 0.186778 0.196371 0.199253 0.208125 0.220097 0.225836 0.245130 0.249925 0.254757 0.256746 0.273873 0.281776 0.288845 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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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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|27 H 1S|2S 1.13275 0.85884 0.98970 0.92938 1.04351 1.19589 1.04852 0.28222 0.36348 0.37939 1.13275 0.85884 0.98968 0.92892 1.37064 0.86781 1.04992 0.45768 0.18715 0.37950 1.15912 0.83107 0.81729 0.72639 0.96644 0.96751 1.16361 0.11254 0.07259 0.41748 1.15966 0.83047 0.89280 0.65305 0.99262 0.95285 0.96270 0.14957 0.07569 0.31659 1.17427 0.81377 0.74723 0.46116 0.92649 0.89405 0.81338 -0.13818 -0.16514 0.23342 1.17435 0.81383 0.76335 0.33818 0.84937 0.93154 0.80457 -0.03202 -0.07213 0.19991 1.17427 0.81381 0.74878 0.44217 0.89595 0.92351 0.81427 -0.12593 -0.10758 0.22537 1.17435 0.81384 0.76151 0.33139 0.93514 0.83393 0.81957 -0.11129 -0.00635 0.20968 1.17434 0.81394 0.74895 0.60250 0.91084 0.96815 0.74483 0.16987 0.20348 0.20919 1.17430 0.81412 0.74441 0.54107 0.90342 0.94081 0.79617 -0.00177 0.15420 0.25924 1.17437 0.81404 0.75070 0.56179 0.92736 0.93071 0.75630 0.10274 0.12940 0.23532 1.17431 0.81412 0.74588 0.53594 0.90760 0.93478 0.79412 0.07610 0.12044 0.26055 1.17421 0.81440 0.73331 0.71653 0.94985 0.78780 0.96446 0.19302 0.09677 0.21383 1.17435 0.81398 0.76253 0.37181 0.80527 0.91421 0.86420 -0.09734 -0.23533 0.23402 1.17438 0.81404 0.75268 0.58700 0.95666 0.90766 0.74766 0.13285 0.09578 0.22131 1.17440 0.81416 0.75271 0.53022 0.90943 0.93099 0.76771 0.00085 0.11493 0.25224 1.17442 0.81414 0.75559 0.54162 0.94044 0.90481 0.75227 0.12857 -0.03633 0.24496 0.50612 0.20068 0.51404 0.24302 0.51477 0.24133 0.51494 0.24773 0.51074 0.24835 0.50900 0.24255 0.51056 0.24747 0.50650 0.20775 0.51514 0.25458 0.51530 0.25629 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.223685 -0.222902 -0.234048 0.014009 0.239535 0.229041 0.195391 0.238238 -0.546098 -0.325963 -0.382735 -0.363855 -0.644184 0.392293 -0.390029 -0.247640 -0.220508 0.293192 0.242948 0.243898 0.237329 0.240902 0.248452 0.241970 0.285754 0.230284 0.228411 0.00000 -2.89129334e+00 1.66191333e+00 -9.96235815e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3489 4.2242 -0.0253 8.4765 -116.1999 -82.9808 -101.8679 4.9107 0.0240 0.0225 -15.8504 17.3688 -1.5184 4.9107 0.0240 0.0225 -191.4273 23.8518 -1.0245 -34.9142 38.5521 0.0918 17.2506 -1.0792 0.1918 0.0129 -4911.2992 -1286.6855 -113.3832 163.8083 -1.8826 62.6882 2.1736 1.2519 -2.1424 -953.2477 -784.6384 -272.9423 1.9380 0.1331 -19.9663 0 -760.3100469 4.397E-9 1.431E-4 -11.7843784,12.9132502,-1.1288719,3.6510158,0.0178092,0.0167479 C01 [X(C13H10N2O2)] -2.8912933 1.6619133 -0.0099624 @ -0.000237896 -0.000336038 0.000038198 0.000135211 0.000323984 0.000036111 0.000294588 0.000215649 0.000238917 0.000049948 -0.000003422 -0.000105406 -0.000339848 0.000149211 0.000018837 -0.000084348 -0.000320362 -0.000090868 -0.000028263 0.000617792 0.000016365 0.000094400 -0.000350976 -0.000187668 -0.000064905 -0.000202144 0.000026848 0.000117820 0.000120445 -0.000004313 0.000024321 -0.000213569 0.000004971 -0.000097761 0.000137883 -0.000006392 -0.000013198 -0.000251221 -0.000006017 0.000238875 0.000109170 0.000012532 -0.000017651 0.000039288 0.000010094 -0.000058497 0.000071838 -0.000015682 -0.000012872 -0.000079984 0.000006385 0.000079583 0.000082522 -0.000012316 -0.000079702 -0.000047640 0.000017012 -0.000026664 0.000027641 -0.000006685 0.000019951 -0.000077901 0.000022066 -0.000071758 -0.000009943 -0.000055479 -0.000015671 -0.000040408 -0.000007572 0.000072726 0.000044450 0.000028356 -0.000019201 -0.000045298 0.000006383 0.000024135 0.000031275 0.000007288 0.000016678 0.000007757 0.000008032 216.15129999999988 AuxInfo=1/0/N:13,16,17,11,12,15,10,9,14,7,5,8,6,3,4,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:27O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s5;s6;s7;s8;s3;s4s9;s10s14;s11;s12s16;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000148931 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:13,16,17,11,12,15,10,9,14,7,5,8,6,3,4,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:27O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s5;s6;s7;s8;s3;s4s9;s10s14;s11;s12s16;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18013.inp" -scrdir="/scratch/" chk=000148931-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 000148931 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000612 0.000142 0.171888 0.033341 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.286257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.1584634558 190 448 190 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 27 27 27 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 0 216.15129999999988 AuxInfo=1/0/N:13,16,17,11,12,15,10,9,14,7,5,8,6,3,4,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:27O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s5;s6;s7;s8;s3;s4s9;s10s14;s11;s12s16;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283433 0.000000 6.383860 6.315713 0.000000 1.295816 1.295728 5.633917 0.000000 4.789193 4.170456 2.312938 3.758452 0.000000 4.987061 5.010849 1.398005 4.254097 1.445035 0.000000 6.203303 5.308169 2.319981 5.102946 1.458448 2.330939 0.000000 7.014511 6.477138 1.415069 6.060592 2.322203 2.287592 1.437058 0.000000 3.648212 2.766848 3.632967 2.483021 1.404869 2.465827 2.629800 3.713090 0.000000 4.172145 4.823869 2.543891 3.781542 2.497684 1.415181 3.684160 3.673967 2.886602 0.000000 7.042404 5.730866 3.648551 5.829804 2.640634 3.730728 1.412745 2.463051 3.400632 5.047005 0.000000 8.414452 7.765232 2.552294 7.430499 3.672824 3.665939 2.488915 1.409932 5.026659 5.015450 2.880223 0.000000 7.297991 7.553895 1.463584 6.730295 3.732423 2.547269 3.735773 2.558064 4.977254 3.154203 4.986708 3.156221 0.000000 2.377635 2.378116 4.162011 1.473063 2.411995 2.781193 3.837699 4.655168 1.412616 2.447321 4.776143 6.047215 5.271601 0.000000 2.768141 3.656896 3.763830 2.489963 2.836072 2.418319 4.262839 4.659658 2.488422 1.404115 5.463290 6.061097 4.544699 1.422953 0.000000 8.426411 7.138505 4.201631 7.229251 3.855891 4.684974 2.431580 2.803951 4.778308 6.080296 1.411250 2.472205 5.304746 6.124868 6.686002 0.000000 9.023191 8.029371 3.776405 7.917880 4.248658 4.655300 2.821320 2.412688 5.436983 6.063308 2.463763 1.412617 4.554196 6.652850 6.931948 1.422604 0.000000 3.967644 2.417569 4.510938 2.679940 2.198075 3.477554 3.001878 4.311657 1.093200 3.978938 3.314014 5.490684 5.918525 2.170223 3.465949 4.723085 5.633585 0.000000 4.822398 5.788020 2.884174 4.657972 3.497019 2.198179 4.526943 4.218860 3.980548 1.094014 5.928801 5.435545 2.955395 3.440629 2.169513 6.838017 6.628464 5.072721 0.000000 6.783066 5.181059 4.505515 5.510895 2.983053 4.303403 2.185572 3.463415 3.281621 5.480711 1.095412 3.975605 5.911511 4.692771 5.628905 2.181016 3.457157 2.846053 6.460555 0.000000 9.132380 8.672661 2.890228 8.232895 4.515638 4.207558 3.489422 2.196130 5.909127 5.433219 3.974916 1.094801 2.954763 6.802884 6.622593 3.463424 2.182787 6.469831 5.649500 5.070256 0.000000 6.983204 7.528931 2.110422 6.579844 4.078910 2.720308 4.389737 3.398514 5.150613 2.854889 5.718602 4.138692 1.102464 5.179640 4.233391 6.176007 5.514400 6.168872 2.364095 6.561668 3.960139 0.000000 7.655615 7.980382 2.137132 7.135933 4.257614 3.094095 4.257057 3.096227 5.460217 3.570328 5.462364 3.557456 1.106400 5.704671 4.929821 5.725435 4.924780 6.397412 3.265026 6.385874 3.246277 1.796287 0.000000 8.226052 8.351754 2.108472 7.599801 4.377488 3.380782 4.073940 2.725221 5.699217 4.130243 5.151246 2.857097 1.102517 6.134629 5.498314 5.207674 4.244288 6.562240 3.955499 6.157980 2.367658 1.781991 1.795599 0.000000 2.403948 3.960174 4.703809 2.671954 3.927702 3.425251 5.355224 5.700695 3.457708 2.183512 6.549263 7.090308 5.289504 2.169946 1.092835 7.778801 8.005888 4.335951 2.522410 6.675613 7.590181 4.813980 5.608606 6.269200 0.000000 9.170178 7.684154 5.295779 7.929140 4.789963 5.728981 3.426598 3.898722 5.550317 7.107373 2.174229 3.454259 6.387933 6.940891 7.623980 1.094952 2.179964 5.312868 7.900808 2.510282 4.354419 7.264795 6.786484 6.244968 8.713329 0.000000 10.118688 9.098299 4.700726 9.010826 5.342225 5.687114 3.916715 3.409070 6.528921 7.082622 3.448227 2.169881 5.274757 7.747930 8.001059 2.180075 1.095548 6.692426 7.581593 4.351538 2.503951 6.261846 5.575839 4.798195 9.068004 2.497473 0.000000 C13H10N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:13,16,17,11,12,15,10,9,14,7,5,8,6,3,4,1,2/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:27O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s5;s6;s7;s8;s3;s4s9;s10s14;s11;s12s16;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9951698 0.2883866 0.2239180 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= 7503 NPrTT= 39168 LenC2= 6767 LenP2D= 22989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.948206258997 -759.903725227532 0.044481031465 -760.265738492023 -0.362013264491 -760.278927534319 -0.013189042295 -760.277215234100 0.001712300219 -760.292414628283 -0.015199394183 -760.309621669436 -0.017207041153 -760.309863738808 -0.000242069371 -760.309939493656 -0.000075754848 -760.309943581229 -0.000004087574 -760.310043280761 -0.000099699532 -760.310042911781 0.000000368980 -760.310043462400 -0.000000550619 -760.310043437376 0.000000025025 -760.310043645804 -0.000000208429 -760.310043680714 -0.000000034909 -760.310043680936 -0.000000000223 -760.310043681007 -0.000000000071 -760.310043681000 0.000000000008 -760.310043681 19 7.567183101530e+02 -3.965767707581e+03 1.351580890291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 1.25D+03 2.52D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 4.51D+02 5.78D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.68D+00 1.10D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 1.28D-03 5.03D-03. 65 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 3.14D-07 5.67D-05. 18 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 3.49D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 6.58D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.443 -9.162 184.250 0.497 0.919 65.119 659.560 -15.140 447.746 0.849 1.789 98.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1573.900S 2017-07-22T15:12:45.000+02:00 -18.78457 -18.78440 -14.19628 -14.07371 -9.97090 -9.96473 -9.96264 -9.96224 -9.93573 -9.93489 -9.93401 -9.93293 -9.92896 -9.92579 -9.92293 -9.92280 -9.91664 -1.09229 -0.93656 -0.93161 -0.80917 -0.79142 -0.74969 -0.72483 -0.70002 -0.68237 -0.66782 -0.62251 -0.59655 -0.55756 -0.54560 -0.53667 -0.49392 -0.48878 -0.47498 -0.45395 -0.44680 -0.44225 -0.44058 -0.42248 -0.41739 -0.41005 -0.39861 -0.39314 -0.38914 -0.38072 -0.36966 -0.34259 -0.33644 -0.32485 -0.31856 -0.30328 -0.27482 -0.25392 -0.25054 -0.24361 -0.22384 -0.21766 -0.20396 -0.12297 -0.08097 -0.04574 -0.02581 -0.01409 0.05585 0.06429 0.06748 0.07807 0.08664 0.10202 0.10541 0.10628 0.11564 0.11921 0.13033 0.13815 0.14968 0.15470 0.16651 0.17773 0.17795 0.18678 0.19636 0.19925 0.20812 0.22010 0.22583 0.24512 0.24992 0.25476 0.25674 0.27386 0.28178 0.28884 0.29467 0.30601 0.30825 0.31248 0.33263 0.33511 0.33637 0.33732 0.34757 0.35413 0.35771 0.36476 0.36632 0.36948 0.38823 0.39224 0.39715 0.40705 0.41381 0.42809 0.43505 0.44365 0.45331 0.45642 0.47411 0.48030 0.49502 0.50048 0.51755 0.54594 0.56344 0.56723 0.57924 0.58848 0.59710 0.61348 0.62277 0.62809 0.64859 0.65978 0.67094 0.68874 0.68952 0.69429 0.72566 0.74960 0.78808 0.80777 0.83075 0.84891 0.88397 0.90640 0.91126 0.93432 0.94383 0.95891 0.96397 0.98260 0.99660 1.00356 1.04390 1.05654 1.08138 1.11152 1.11551 1.14046 1.15798 1.18085 1.19279 1.22815 1.23953 1.27045 1.34369 1.38907 1.41295 1.44991 1.51985 1.56180 1.76591 22.23755 22.43747 22.50301 22.53467 22.56254 22.56805 22.59833 22.63308 22.66714 22.68891 22.72277 22.75477 22.79697 31.36229 31.52359 41.46393 41.57299 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.223675 -0.222904 -0.234023 0.014011 0.239590 0.229007 0.195373 0.238244 -0.546085 -0.325952 -0.382759 -0.363843 -0.644178 0.392222 -0.390025 -0.247634 -0.220506 0.293181 0.242949 0.243907 0.237329 0.240895 0.248453 0.241971 0.285757 0.230283 0.228412 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 N N C C C C C C C C C C C C C -0.223675 -0.222904 -0.234023 0.014011 0.239590 0.229007 0.195373 0.238244 -0.252904 -0.083003 -0.138852 -0.126514 0.087141 0.392222 -0.104267 -0.017352 0.007907 0.00000 2.93826713e+00 1.57731672e+00 8.74156797e-03 3.00442791e+02 -9.16168828e+00 1.84249535e+02 4.97166188e-01 9.19403797e-01 6.51186781e+01 -4.8360 0.0005 0.0006 0.0008 4.6455 6.6883 34.0040 62.5164 72.4202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6924 62.4850 72.4170 119.5830 134.7104 136.1329 202.5659 248.8786 266.5068 300.5788 321.6807 352.7865 428.3366 452.1751 467.3584 494.7378 545.9265 560.0175 577.7099 591.8405 621.0577 624.8163 694.6782 714.1690 738.5943 741.7085 757.9055 777.8488 824.5310 837.6692 854.6558 859.4985 940.2828 943.8957 974.0699 980.5833 1003.3003 1019.9686 1048.9487 1083.0169 1116.1794 1121.4605 1129.4993 1145.5762 1171.9738 1211.7158 1232.6981 1249.0703 1288.0677 1322.7250 1351.9106 1358.0088 1404.7044 1415.0797 1434.0456 1453.3245 1465.8665 1469.8484 1477.9187 1488.5771 1503.9000 1582.9801 1591.8935 1609.2450 1640.0580 2983.1277 3073.5401 3104.8374 3132.2667 3140.8673 3152.9860 3153.8830 3169.0392 3176.8450 3187.1587 1.0606 12.3692 5.7030 3.6566 7.0726 3.7544 5.0448 3.7369 4.4250 4.6933 6.6402 6.3106 3.0817 2.9754 6.7512 7.9971 5.2432 4.2103 4.1308 4.7329 7.4764 6.0124 5.4721 5.8297 8.8735 2.4575 1.9724 2.7687 1.5732 4.7265 4.8890 1.4702 1.4053 1.4697 1.3292 1.3186 3.5740 2.0166 4.9011 2.7910 1.3181 1.6720 1.4592 1.4736 1.1011 8.0150 2.3008 1.7650 1.9504 2.1424 5.2169 3.9179 4.6385 3.5009 1.7619 2.8306 2.1130 2.3896 1.0924 1.5819 3.3855 7.7702 6.9291 7.6473 7.8321 1.0377 1.0971 1.1009 1.0853 1.0894 1.0952 1.0902 1.1003 1.0927 1.0950 0.0007 0.0285 0.0176 0.0308 0.0756 0.0410 0.1220 0.1364 0.1852 0.2498 0.4048 0.4627 0.3331 0.3584 0.8688 1.1533 0.9207 0.7780 0.8123 0.9768 1.6991 1.3829 1.5559 1.7519 2.8520 0.7965 0.6676 0.9870 0.6301 1.9541 2.1040 0.6399 0.7320 0.7715 0.7430 0.7470 2.1197 1.2361 3.1773 1.9288 0.9675 1.2390 1.0968 1.1394 0.8911 6.9335 2.0599 1.6225 1.9065 2.2085 5.6177 4.2571 5.3926 4.1304 2.1348 3.5225 2.6750 3.0417 1.4058 2.0653 4.5114 11.4718 10.3456 11.6682 12.4121 5.4408 6.1065 6.2527 6.2737 6.3321 6.4151 6.3890 6.5104 6.4976 6.5534 0.1854 0.0209 0.0120 0.0302 1.0581 5.6845 3.3219 0.7144 0.5712 0.1426 0.1755 0.1444 7.2092 0.0022 0.7314 1.6073 6.9013 3.4613 0.0421 2.7143 12.3411 2.4481 31.8785 5.5585 11.3223 17.8611 61.9674 9.7150 46.1725 6.9569 8.3538 0.2855 19.6848 3.4352 2.0771 0.0684 0.2400 16.2442 0.9015 31.4733 13.3346 52.1825 4.7716 61.7759 3.8462 590.5042 14.0953 88.2223 4.7211 43.8426 91.6589 70.9505 7.6582 21.4645 23.8833 14.7606 25.1046 7.2710 32.3197 27.2260 46.6846 4.4524 0.4017 119.0339 32.4960 63.8297 20.0276 7.7039 0.4687 3.2587 20.1973 12.5375 27.1946 1.6467 4.4660 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.19 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