Gaussian 09 GINC-KIMIK2151 CBGUSER 000152155 EM64L-G09RevD.01 2-Sep-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 214.1552999999999 0 1 AuxInfo=1/0/N:16,15,14,13,10,11,12,8,9,7,5,6,4,17,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s5;s4;s7s8;s7s9;s6;s10;s13s14;s7;s1s2s6;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26894.inp" -scrdir="/scratch/" chk=000152155.chk nprocshared=12 mem=21GB #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 000152155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 30 17 4 5 18 6 10 8 9 13 17 11 12 16 11 19 12 20 14 21 22 23 15 24 15 25 26 27 28 29 1.3614 0.981 1.2265 1.4128 1.4067 1.0159 1.3948 1.3948 1.3968 1.3968 1.3948 1.4578 1.3948 1.3949 1.4914 1.395 1.0872 1.3949 1.0866 1.3949 1.0866 1.0868 1.0868 1.395 1.0868 1.3948 1.0861 1.0862 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 17 4 4 5 3 3 6 3 3 8 4 4 13 11 11 12 5 5 11 5 5 12 4 4 14 7 7 8 7 7 9 6 6 15 10 10 15 13 13 14 7 7 7 27 27 28 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 30 5 18 18 6 10 10 8 9 9 13 17 17 12 16 16 11 19 19 12 20 20 14 21 21 8 22 22 9 23 23 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 2 6 6 111.8329 132.5621 113.8141 113.5777 120.9032 119.0979 119.9989 120.1463 120.1255 119.7282 120.0025 121.3197 118.6779 120.0115 119.9901 119.9984 120.1412 120.5915 119.2672 120.1371 121.5193 118.3286 120.006 121.7454 118.2313 119.989 120.6995 119.3115 119.993 120.6839 119.3228 119.9983 121.8827 118.1134 119.9913 120.0214 119.9866 120.003 120.0272 119.9697 111.1522 111.1549 110.0748 106.9758 108.6909 108.6902 121.9324 111.8259 126.2417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 5 5 18 18 4 4 18 18 3 3 10 10 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 13 13 12 12 16 16 11 11 16 16 11 11 11 12 12 12 5 5 19 19 5 5 20 20 4 4 21 21 6 6 24 24 10 10 25 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 2 6 6 10 6 10 8 9 8 9 13 17 13 17 14 21 14 21 11 19 11 19 12 20 12 20 15 24 15 24 1 2 1 2 8 22 8 22 9 23 9 23 27 28 29 27 28 29 7 22 7 22 7 23 7 23 15 25 15 25 14 26 14 26 13 26 13 26 -0.0193 179.9895 150.0999 -29.9436 -32.5829 147.3737 149.9512 -30.0213 -27.3709 152.6566 179.9602 -0.0479 0.0041 179.996 -179.9574 -1.5007 -0.0005 178.4562 -179.9694 -0.0594 0.0033 179.9133 179.969 -1.4663 -0.0036 178.561 -0.0082 179.1164 179.9997 -0.8757 149.9962 -29.9946 -30.0118 149.9974 -0.0034 -179.8727 -179.9943 0.1364 0.003 -179.7947 179.994 0.1962 30.4733 149.5125 -90.0066 -149.5176 -30.4784 90.0024 0.0002 179.8713 -179.911 -0.0399 0.0005 179.801 -178.6095 1.191 0.001 179.6989 -178.5094 1.1885 0.0087 179.8844 -179.1485 0.7271 -0.0051 -179.8808 -179.7031 0.4212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7375 LenP2D= 24425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.80D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00532 0.01044 0.01071 0.01622 0.01698 0.01878 0.01966 0.02063 0.02088 0.02118 0.02140 0.02144 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02162 0.02178 0.02204 0.02258 0.02679 0.04229 0.06365 0.07174 0.07259 0.15398 0.15703 0.15879 0.15989 0.15998 0.15999 0.16000 0.16000 0.16011 0.16017 0.16018 0.16072 0.16171 0.21804 0.21945 0.22595 0.22826 0.22940 0.23766 0.24247 0.24542 0.24998 0.25037 0.25883 0.33019 0.33619 0.34207 0.34241 0.34339 0.35146 0.35164 0.35181 0.35195 0.35217 0.35261 0.35314 0.35993 0.36612 0.39015 0.42084 0.42306 0.42430 0.43303 0.44114 0.45447 0.45703 0.46055 0.46317 0.46357 0.46444 0.46473 0.48122 0.49692 0.51176 0.51516 0.77598 0.89725 RFO step: Lambda=-2.21200644D-07. 1 2 3 0.00300952 0.00000533 0.00000000 0.00000234 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.64769 1.87919 2.40875 2.62664 2.68614 1.95942 2.74086 2.70492 2.68616 2.68572 2.69295 2.76954 2.68187 2.68031 2.86986 2.66229 2.07187 2.66537 2.06730 2.64943 2.06409 2.07277 2.07318 2.64754 2.06626 2.68706 2.07157 2.06747 2.08705 2.08725 2.09341 1.88598 2.25471 1.98187 2.04574 2.08740 2.14114 2.05402 2.05595 2.15731 2.06753 2.09188 2.10090 2.09029 2.05022 2.11611 2.11682 2.10554 2.08086 2.09678 2.09779 2.09787 2.08630 2.11127 2.08330 2.08782 2.11898 2.08443 2.07974 2.12589 2.08185 2.07526 2.11800 2.05710 2.10806 2.11666 2.07593 2.09054 2.07376 2.10493 2.10435 1.94660 1.94613 1.94124 1.88398 1.87117 1.87104 2.08380 1.99586 2.20352 0.00491 -3.13248 2.96686 -0.21356 -0.12823 2.97453 2.62447 -0.59273 -0.56506 2.50093 -3.14028 0.01777 0.03822 -3.08692 -3.13319 -0.03487 -0.02972 3.06860 3.08348 -0.06029 0.01350 -3.13027 -3.09072 -0.00254 -0.02520 3.06298 -0.01479 3.13396 3.11045 -0.02399 -3.08594 0.06019 0.07210 -3.06496 -0.02481 3.12528 3.10708 -0.02601 0.01287 -3.10814 -3.11902 0.04316 0.53278 2.64045 -1.55522 -2.61888 -0.51122 1.57630 0.01188 -3.13819 -3.12752 0.00560 0.01212 3.13320 -3.07642 0.04466 -0.00274 3.12707 -3.10096 0.02886 -0.01810 -3.14143 3.11613 -0.00719 0.02718 -3.13267 -3.10254 0.02080 0.00009 -0.00002 -0.00008 -0.00002 0.00010 0.00004 0.00005 0.00004 -0.00004 -0.00005 0.00001 -0.00010 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00008 -0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00038 -0.00004 0.00013 -0.00008 0.00013 0.00014 0.00003 0.00003 -0.00011 0.00002 -0.00002 -0.00010 -0.00008 0.00004 -0.00005 0.00004 -0.00003 -0.00011 0.00003 -0.00008 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00040 -0.00017 0.00059 0.00014 -0.00007 -0.00004 0.00022 -0.00027 0.00003 0.00002 0.00013 -0.00014 0.00005 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00003 -0.00024 0.00022 0.00001 -0.00010 0.00009 -0.00001 -0.00001 0.00001 -0.00007 -0.00001 0.00008 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00005 0.00002 0.00002 -0.00001 0.00004 -0.00004 -0.00043 -0.00013 0.00015 0.00107 -0.00034 0.00058 -0.00224 -0.00249 -0.00175 -0.00200 0.00051 0.00004 -0.00036 -0.00083 -0.00045 -0.00042 0.00046 0.00049 -0.00028 -0.00027 -0.00002 -0.00001 0.00013 0.00044 -0.00012 0.00019 -0.00001 -0.00008 0.00046 0.00038 -0.00067 -0.00034 -0.00114 -0.00081 -0.00008 -0.00002 -0.00011 -0.00004 -0.00006 -0.00003 -0.00004 0.00000 0.00101 0.00105 0.00104 0.00099 0.00103 0.00102 0.00012 0.00006 0.00012 0.00005 0.00016 0.00013 -0.00013 -0.00017 -0.00018 -0.00031 -0.00021 -0.00033 0.00030 -0.00026 0.00037 -0.00019 -0.00020 0.00036 -0.00008 0.00048 0.00017 -0.00002 -0.00001 0.00000 0.00020 0.00005 0.00005 0.00008 -0.00008 -0.00012 0.00008 -0.00021 -0.00004 0.00002 -0.00007 0.00004 -0.00003 -0.00006 -0.00001 -0.00007 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00006 -0.00002 -0.00008 -0.00017 0.00035 -0.00017 0.00017 -0.00011 -0.00010 0.00011 -0.00025 0.00014 -0.00002 -0.00006 0.00008 0.00007 0.00000 -0.00008 -0.00004 -0.00002 0.00006 -0.00007 -0.00005 0.00013 0.00008 -0.00009 0.00000 -0.00008 0.00006 0.00002 -0.00002 -0.00004 0.00006 0.00005 -0.00008 0.00003 0.00000 0.00003 -0.00004 -0.00003 0.00008 -0.00005 0.00007 0.00007 -0.00008 0.00000 -0.00006 0.00000 -0.00020 0.00023 -0.00003 -0.00008 -0.00006 0.00191 0.00093 0.00136 0.00039 -0.00277 -0.00276 -0.00219 -0.00219 -0.00077 -0.00098 0.00015 -0.00005 0.00067 0.00067 -0.00028 -0.00029 -0.00012 -0.00026 -0.00011 -0.00024 0.00015 0.00045 0.00015 0.00045 0.00012 0.00027 0.00032 0.00047 0.00001 0.00003 -0.00019 -0.00017 0.00022 0.00003 0.00010 -0.00009 -0.00017 -0.00017 -0.00005 -0.00006 0.00218 0.00227 0.00226 0.00206 0.00215 0.00214 -0.00008 0.00011 0.00006 0.00024 -0.00001 -0.00001 -0.00030 -0.00030 0.00014 0.00018 0.00014 0.00019 -0.00027 -0.00019 -0.00043 -0.00034 0.00015 0.00006 0.00010 0.00002 -0.00021 -0.00006 0.00012 -0.00008 0.00033 0.00020 0.00008 0.00011 -0.00020 -0.00010 0.00006 -0.00031 -0.00012 0.00007 -0.00012 0.00007 -0.00006 -0.00017 0.00002 -0.00015 0.00001 -0.00002 -0.00003 -0.00009 -0.00003 -0.00005 0.00000 -0.00003 -0.00004 -0.00008 -0.00004 -0.00001 -0.00057 0.00018 0.00042 0.00032 -0.00018 -0.00014 0.00034 -0.00052 0.00017 0.00000 0.00007 -0.00007 0.00012 -0.00002 -0.00010 -0.00008 -0.00001 0.00009 -0.00004 -0.00029 0.00035 0.00009 -0.00019 0.00009 -0.00009 0.00005 0.00004 -0.00008 -0.00005 0.00013 0.00005 -0.00010 0.00005 0.00003 0.00002 -0.00005 -0.00003 0.00009 -0.00006 0.00005 0.00006 -0.00013 0.00005 -0.00004 0.00002 -0.00020 0.00028 -0.00008 -0.00051 -0.00019 0.00206 0.00200 0.00102 0.00097 -0.00500 -0.00525 -0.00394 -0.00419 -0.00026 -0.00093 -0.00021 -0.00088 0.00022 0.00024 0.00018 0.00020 -0.00040 -0.00053 -0.00013 -0.00026 0.00028 0.00089 0.00003 0.00064 0.00011 0.00018 0.00078 0.00085 -0.00066 -0.00032 -0.00133 -0.00099 0.00013 0.00001 -0.00001 -0.00013 -0.00023 -0.00020 -0.00009 -0.00006 0.00319 0.00332 0.00330 0.00305 0.00318 0.00315 0.00005 0.00016 0.00018 0.00029 0.00015 0.00012 -0.00043 -0.00047 -0.00005 -0.00013 -0.00006 -0.00014 0.00002 -0.00045 -0.00006 -0.00053 -0.00005 0.00042 0.00002 0.00050 2.64748 1.87913 2.40887 2.62656 2.68647 1.95961 2.74094 2.70504 2.68596 2.68563 2.69300 2.76923 2.68176 2.68037 2.86974 2.66236 2.07181 2.66520 2.06732 2.64928 2.06411 2.07275 2.07314 2.64746 2.06624 2.68701 2.07157 2.06744 2.08702 2.08718 2.09337 1.88596 2.25414 1.98205 2.04617 2.08772 2.14096 2.05388 2.05629 2.15678 2.06770 2.09188 2.10098 2.09022 2.05033 2.11609 2.11672 2.10547 2.08085 2.09687 2.09775 2.09758 2.08666 2.11136 2.08311 2.08791 2.11889 2.08448 2.07978 2.12581 2.08179 2.07540 2.11805 2.05701 2.10811 2.11669 2.07595 2.09048 2.07374 2.10502 2.10429 1.94665 1.94619 1.94111 1.88403 1.87112 1.87105 2.08360 1.99614 2.20344 0.00440 -3.13267 2.96892 -0.21156 -0.12721 2.97550 2.61946 -0.59798 -0.56900 2.49674 -3.14054 0.01684 0.03801 -3.08779 -3.13297 -0.03463 -0.02955 3.06880 3.08308 -0.06082 0.01337 -3.13053 -3.09044 -0.00165 -0.02517 3.06362 -0.01468 3.13415 3.11123 -0.02314 -3.08660 0.05988 0.07077 -3.06594 -0.02468 3.12529 3.10707 -0.02614 0.01264 -3.10834 -3.11911 0.04310 0.53597 2.64377 -1.55192 -2.61584 -0.50804 1.57946 0.01192 -3.13803 -3.12734 0.00589 0.01227 3.13332 -3.07686 0.04419 -0.00279 3.12695 -3.10102 0.02872 -0.01807 3.14131 3.11608 -0.00772 0.02712 -3.13225 -3.10252 0.02129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000026 0.009862 0.003009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.802176e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 30 17 4 5 18 6 10 8 9 13 17 11 12 16 11 19 12 20 14 21 22 23 15 24 15 25 26 27 28 29 1.4011 0.9944 1.2747 1.39 1.4214 1.0369 1.4504 1.4314 1.4215 1.4212 1.425 1.4656 1.4192 1.4184 1.5187 1.4088 1.0964 1.4105 1.094 1.402 1.0923 1.0969 1.0971 1.401 1.0934 1.4219 1.0962 1.0941 1.1044 1.1045 1.1078 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 17 4 4 5 3 3 6 3 3 8 4 4 13 11 11 12 5 5 11 5 5 12 4 4 14 7 7 8 7 7 9 6 6 15 10 10 15 13 13 14 7 7 7 27 27 28 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 30 5 18 18 6 10 10 8 9 9 13 17 17 12 16 16 11 19 19 12 20 20 14 21 21 8 22 22 9 23 23 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 2 6 6 108.0584 129.1856 113.5526 117.2123 119.5993 122.6785 117.6865 117.7973 123.6045 118.4609 119.8558 120.3729 119.7646 117.4687 121.244 121.2848 120.6388 119.2245 120.1367 120.1946 120.1989 119.5364 120.9666 119.3641 119.6231 121.4086 119.4291 119.1606 121.8048 119.2811 118.9039 121.3524 117.8633 120.783 121.2755 118.9421 119.779 118.8179 120.6036 120.5701 111.5321 111.5053 111.2247 107.944 107.2099 107.2026 119.3928 114.3545 126.2522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 30 30 5 5 18 18 4 4 18 18 3 3 10 10 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 13 13 12 12 16 16 11 11 16 16 11 11 11 12 12 12 5 5 19 19 5 5 20 20 4 4 21 21 6 6 24 24 10 10 25 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 17 17 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 2 6 6 10 6 10 8 9 8 9 13 17 13 17 14 21 14 21 11 19 11 19 12 20 12 20 15 24 15 24 1 2 1 2 8 22 8 22 9 23 9 23 27 28 29 27 28 29 7 22 7 22 7 23 7 23 15 25 15 25 14 26 14 26 13 26 13 0.2815 -179.4778 169.9886 -12.236 -7.3472 170.4282 150.3708 -33.9609 -32.3755 143.2928 -179.9248 1.0182 2.1898 -176.8672 -179.5187 -1.9979 -1.7031 175.8177 176.6703 -3.4546 0.7736 -179.3512 -177.0853 -0.1454 -1.444 175.496 -0.8471 179.5627 178.2157 -1.3745 -176.8113 3.4487 4.1309 -175.6091 -1.4215 179.0655 178.0225 -1.4905 0.7373 -178.0832 -178.7065 2.473 30.5261 151.2864 -89.1074 -150.051 -29.2908 90.3154 0.6805 -179.8053 -179.1936 0.3207 0.6943 179.5191 -176.2659 2.5589 -0.1572 179.168 -177.6717 1.6536 -1.0369 180.0095 178.5413 -0.4122 1.5572 -179.4889 -177.7624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,14,13,10,11,12,8,9,7,5,6,4,17,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s5;s4;s7s8;s7s9;s6;s10;s13s14;s7;s1s2s6;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263627 0.000000 4.126098 2.795934 0.000000 3.585485 2.968545 1.412822 0.000000 5.476818 3.854760 1.406724 2.581379 0.000000 2.335438 2.396496 2.442463 1.394784 3.761140 0.000000 8.215268 6.370446 4.200262 5.259647 2.793538 6.490335 0.000000 6.285569 4.585233 2.429680 3.755606 1.396759 4.867915 2.415907 0.000000 6.268244 4.646730 2.429432 3.122438 1.396765 4.315793 2.416017 2.415943 0.000000 4.706777 4.341209 2.420403 1.394846 3.102921 2.415878 5.370502 4.292326 3.234603 0.000000 7.631402 5.820290 3.705544 4.959597 2.419469 6.137932 1.394786 1.395018 2.789888 5.293885 0.000000 7.617055 5.868783 3.705283 4.499054 2.419363 5.709845 1.394925 2.789768 1.394949 4.479114 2.416101 0.000000 2.711156 3.564719 3.714475 2.415871 4.959161 1.394788 7.600215 6.132533 5.311816 2.789631 7.360592 6.692083 0.000000 4.904241 5.080568 3.700149 2.416063 4.480652 2.789791 6.669487 5.686525 4.478039 1.394899 6.673113 5.678461 2.416056 0.000000 4.080341 4.768864 4.202381 2.789676 5.249598 2.415971 7.677375 6.475170 5.378554 2.415864 7.589883 6.678724 1.394958 1.394822 0.000000 9.690098 7.791356 5.691634 6.727991 4.284910 7.965648 1.491372 3.781706 3.781845 6.744707 2.499827 2.500052 9.047778 7.993916 9.060236 0.000000 1.361433 1.226456 2.878343 2.486823 4.181921 1.457754 6.892175 5.069606 4.932353 3.760443 6.379247 6.270633 2.453964 4.247290 3.738897 8.361541 0.000000 3.717466 2.315841 1.015935 2.046285 2.038206 2.621071 4.699976 2.579025 3.262777 3.242555 3.951406 4.428028 3.984892 4.418696 4.712405 6.168881 2.571525 0.000000 6.056001 4.486119 2.671280 4.003611 2.162965 4.957391 3.396155 1.087158 3.406013 4.701135 2.147295 3.876863 6.260527 6.059737 6.728026 4.645850 4.974400 2.425741 0.000000 6.035750 4.601905 2.686752 2.895173 2.172255 3.957168 3.389119 3.411434 1.086642 2.837271 3.876021 2.136647 4.754391 3.872458 4.719401 4.635691 4.732219 3.619985 4.320588 0.000000 5.678685 5.069850 2.671842 2.172788 2.867602 3.411842 4.701422 3.925887 2.826014 1.086550 4.727590 3.862987 3.875610 2.135466 3.388178 5.992050 4.655482 3.580713 4.460119 2.606485 0.000000 8.347742 6.540333 4.574897 5.875223 3.399307 7.014764 2.162053 2.147503 3.876663 6.246253 1.086833 3.405653 8.269999 7.629079 8.537604 2.718680 7.153289 4.656111 2.458578 4.962841 5.666811 0.000000 8.323696 6.615654 4.574689 5.172309 3.399276 6.337063 2.161994 3.876517 2.147541 4.982615 3.405503 1.086807 7.185921 6.025465 7.050643 2.718710 6.979048 5.366869 4.963638 2.442929 4.345539 4.311404 0.000000 2.445686 3.842616 4.612233 3.413053 5.900431 2.174399 8.569723 7.039978 6.280472 3.875981 8.297939 7.663999 1.086841 3.387827 2.134468 10.022542 2.692094 4.735055 7.098954 5.702495 4.961702 9.186688 8.145092 0.000000 5.957714 6.151437 4.572716 3.400417 5.157689 3.875887 7.044743 6.317564 4.983619 2.154380 7.170554 6.028246 3.400201 1.086104 2.153940 8.265170 5.333356 5.353278 6.756559 4.355514 2.452413 8.118985 6.248946 4.279419 0.000000 4.726715 5.690012 5.288550 3.875859 6.316709 3.400460 8.678811 7.547867 6.371676 3.400010 8.640889 7.634827 2.154560 2.153827 1.086185 10.031103 4.607239 5.782332 7.801504 5.646335 4.280102 9.593725 7.927527 2.450733 2.480258 0.000000 10.069345 8.087450 6.172030 7.338037 4.790293 8.523806 2.145418 4.025736 4.523450 7.503925 2.655509 3.362615 9.691521 8.807973 9.817749 1.095318 8.765296 6.494344 4.716030 5.451239 6.804282 2.471196 3.700371 10.633930 9.150465 10.823646 0.000000 10.061591 8.113087 6.172058 7.118611 4.790370 8.304334 2.145449 4.523355 4.025962 7.106930 3.362421 2.655817 9.331820 8.284343 9.322942 1.095317 8.708151 6.714819 5.462118 4.700615 6.394338 3.701094 2.470226 10.281543 8.529165 10.257799 1.760682 0.000000 10.248463 8.480741 6.153732 7.098289 4.772663 8.411290 2.131342 4.265236 4.265356 6.931012 3.015242 3.015429 9.421637 8.127535 9.296267 1.094480 8.940123 6.686837 5.086394 5.080929 6.057476 3.135229 3.137000 10.441358 8.274066 10.229864 1.779311 1.779303 0.000000 0.980969 2.378521 4.687425 4.369701 5.969225 3.204678 8.631173 6.651666 6.820174 5.579265 7.978649 8.119595 3.671347 5.859964 5.051108 10.081462 1.951708 4.127118 6.338491 6.659480 6.510403 8.625186 8.855716 3.325897 6.921865 5.677109 10.372547 10.452107 10.704867 0.000000 0.9875214 0.2478417 0.2095099 -9.94095 -9.91928 -9.91117 -9.91113 -9.90420 -9.90113 -9.89839 -9.89636 -9.89508 -9.89373 -9.89268 -9.88016 -1.03635 -0.94850 -0.87167 -0.79709 -0.77313 -0.71506 -0.70429 -0.67865 -0.67231 -0.62240 -0.60793 -0.56868 -0.56055 -0.54247 -0.52242 -0.49476 -0.47972 -0.46138 -0.42520 -0.42304 -0.41400 -0.40910 -0.40381 -0.39995 -0.38762 -0.38117 -0.37521 -0.37393 -0.35095 -0.34339 -0.33409 -0.32499 -0.32268 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8.627436 6.290185 7.208113 4.887426 8.611468 2.179827 4.352299 4.365944 7.059181 3.090783 3.099204 9.643348 8.290271 9.519236 1.107785 9.148328 6.857878 5.181858 5.201766 6.130602 3.200734 3.218675 10.667968 8.415330 10.467681 1.780705 1.780706 0.000000 0.994426 2.340790 4.746981 4.474715 6.092344 3.248756 8.841644 6.671146 7.091866 5.702151 8.037789 8.390702 3.740663 5.965296 5.141624 10.328335 1.953398 4.063352 6.221459 7.002930 6.637842 8.616774 9.197283 3.307782 7.042615 5.770652 10.601812 10.803976 10.917439 0.000000 0.9788876 0.2401115 0.1982929 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7325 LenP2D= 24211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.192675038761 -745.307638269238 -0.114963230477 -745.408111414817 -0.100473145579 -744.687263558185 0.720847856632 -745.458092665795 -0.770829107609 -745.522216261052 -0.064123595258 -745.527572752517 -0.005356491465 -745.527846572226 -0.000273819708 -745.527885128792 -0.000038556567 -745.527893371899 -0.000008243107 -745.527909087391 -0.000015715491 -745.527909088704 -0.000000001314 -745.527909234802 -0.000000146098 -745.527909290031 -0.000000055229 -745.527909305763 -0.000000015732 -745.527909306330 -0.000000000567 -745.527909306374 -0.000000000044 -745.527909306333 0.000000000041 -745.527909306 18 7.429233649791e+02 -3.947740325557e+03 1.354492371239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330445. IVT= 137386 IEndB= 137386 NGot= 2818572288 MDV= 2632064432 LenX= 2632064432 LenY= 2632025575 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70805571e-01 2.91940958e-01 3.67709249e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032559682 0.001059497 0.008944966 0.033230905 -0.037631172 -0.013235327 -0.013168984 -0.012326993 0.013649164 0.046887578 -0.007131692 -0.002913539 -0.022547836 0.012797479 0.000484270 -0.016381270 -0.009215366 0.000388003 0.017063185 0.000904892 -0.003555262 0.002676388 -0.010315492 0.010344815 0.002078496 0.012869203 -0.012352690 0.002470560 0.022641650 0.001011789 -0.005087247 -0.006154342 0.003855078 -0.007764013 0.002941146 -0.002212892 -0.013669167 0.013169229 0.001036638 0.006581671 0.006426849 0.001929386 -0.014957181 0.005151863 -0.004508443 0.008063535 -0.001264880 -0.003011043 -0.004475028 0.020978767 0.003592112 -0.001122841 -0.007943380 -0.004047463 -0.003994605 -0.003406531 0.004598844 -0.006489338 0.000813470 -0.001441853 0.006052237 -0.002547771 0.001020500 0.004981038 -0.002842540 0.002431095 0.003242689 0.003136551 -0.004553756 -0.001907270 -0.006707228 0.000460691 0.001305482 0.006207186 0.001563162 -0.004907890 0.003325298 -0.001205184 0.004794883 -0.003354333 0.002909755 0.002546812 0.003649385 -0.004786798 0.006682355 0.005617970 0.003201995 0.000374540 -0.010848715 -0.003598014 0.046887578 0.011130655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.556927281520 -745.556955575105 -0.000028293585 -745.556952844501 0.000002730604 -745.556956014239 -0.000003169739 -745.556956073132 -0.000000058892 -745.556956089869 -0.000000016737 -745.556956091897 -0.000000002029 -745.556956092032 -0.000000000135 -745.556956092029 0.000000000003 -745.556956092 9 7.418358557531e+02 -3.914966642294e+03 1.338663808025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190330445. IVT= 137386 IEndB= 137386 NGot= 2818572288 MDV= 2632064432 LenX= 2632064432 LenY= 2632025575 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809984 -18.767358 -14.024385 -10.038241 -9.967595 -9.950068 -9.926464 -9.917817 -9.914522 -9.913820 -9.908633 -9.906348 -9.906012 -9.905469 -9.905221 -9.904821 -9.892631 -1.016201 -0.933423 -0.873579 -0.786202 -0.768006 -0.709403 -0.699603 -0.678559 -0.668372 -0.622880 -0.601187 -0.564764 -0.559815 -0.537331 -0.524471 -0.486077 -0.476757 -0.464396 -0.428864 -0.420674 -0.417207 -0.406805 -0.399361 -0.398672 -0.386181 -0.376799 -0.374793 -0.371987 -0.353689 -0.345871 -0.337838 -0.329072 -0.322024 -0.319189 -0.308500 -0.300161 -0.282906 -0.273935 -0.239734 -0.237014 -0.227496 -0.225362 -0.174023 -0.087677 -0.045799 -0.039827 -0.012238 0.002508 0.040141 0.082284 0.090103 0.098864 0.103039 0.112108 0.119163 0.129720 0.136203 0.138242 0.147791 0.153358 0.156414 0.161240 0.168195 0.171779 0.177326 0.189738 0.198197 0.205600 0.210676 0.216471 0.231118 0.248546 0.251593 0.258705 0.263575 0.272022 0.275068 0.287329 0.292862 0.296314 0.306541 0.316288 0.330485 0.333814 0.342717 0.349365 0.355487 0.363566 0.367807 0.368268 0.371409 0.382129 0.391613 0.393689 0.397728 0.400338 0.406847 0.413171 0.413835 0.424681 0.425368 0.429396 0.436428 0.449075 0.463630 0.473635 0.479569 0.499972 0.515449 0.517924 0.523420 0.537444 0.575019 0.590832 0.600889 0.613280 0.621630 0.627030 0.637706 0.644135 0.658493 0.664006 0.683849 0.698222 0.715086 0.747485 0.750817 0.771960 0.791685 0.829845 0.863642 0.888186 0.906894 0.919360 0.927872 0.937303 0.952259 0.960426 0.967490 0.981252 1.002992 1.016368 1.035625 1.039025 1.058364 1.081510 1.085205 1.119504 1.148628 1.169923 1.186832 1.210643 1.232552 1.263530 1.282643 1.330194 1.349627 1.470644 1.477775 1.522713 1.615290 1.720174 22.263054 22.325243 22.486942 22.535684 22.569007 22.572983 22.589025 22.611030 22.655714 22.670957 22.684069 22.704309 22.771548 22.782593 31.552097 41.464393 41.544350 29.116212 29.117358 22.044343 15.956863 15.956381 15.957101 15.953445 15.955878 15.954555 15.956604 15.954281 15.954375 15.954583 15.955033 15.955231 15.955629 15.956228 2.490089 2.798311 1.894800 1.525991 1.547816 1.614206 1.629820 1.587431 1.642887 1.596891 1.698347 1.499938 1.515340 1.664927 1.475177 1.271357 1.480892 1.528319 1.964898 1.431999 1.337171 1.367007 1.455592 1.440002 1.379198 1.542461 1.193229 1.010963 1.281157 1.856571 1.200684 1.717752 1.213835 1.337896 1.488767 1.335867 1.381195 2.223443 2.338901 1.280818 1.142237 1.348586 1.531059 1.841302 1.432808 1.363849 1.654214 1.859962 1.589684 1.396081 1.300372 1.473162 1.198696 1.792212 1.562834 1.310315 1.330701 1.385368 1.438871 1.749109 1.279375 1.552518 1.422747 1.305811 1.391026 1.647765 1.238442 1.225077 1.370632 1.260214 1.659494 1.481306 1.361245 1.197184 1.342266 1.471404 1.415673 1.699420 1.302393 1.322221 1.527485 1.478194 1.573345 1.850626 1.767097 1.574741 1.660132 1.687501 1.743768 2.030737 1.755496 1.960526 1.899230 1.776342 1.773878 1.615166 1.923608 2.017384 1.869457 1.758611 1.723855 2.389632 2.163192 2.034640 1.676636 2.267950 1.854365 2.088155 1.812102 2.088421 2.295185 1.874367 2.219967 2.451703 2.414523 2.636105 2.564976 2.835512 2.757461 2.200450 2.365040 2.386704 2.323872 2.655506 2.500067 2.308144 2.394576 2.499108 2.601799 2.992335 2.547187 3.102043 2.797555 2.861630 2.844811 2.820234 2.759430 3.072072 2.939719 2.874759 2.976028 2.964015 2.838453 2.982711 2.793876 2.647154 2.653846 2.925320 2.595880 2.706134 2.829858 2.830128 2.780753 2.618905 2.663994 2.743490 2.793003 2.936335 2.972692 3.942875 4.826082 5.219768 57.411075 57.410027 57.403661 57.411918 57.402222 57.407408 57.407908 57.400202 57.383604 57.395708 57.397376 57.397644 57.381217 57.382228 80.070718 105.852809 105.841232 7.418358557531D+02 PT2714S Sat Sep 2 12:18:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.412583 -0.241273 -0.502742 0.291021 0.477277 0.103725 0.475630 -0.445653 -0.393103 -0.381838 -0.393785 -0.410461 -0.306179 -0.223956 -0.254198 -0.814795 0.073763 0.310123 0.236150 0.262452 0.274176 0.237659 0.237953 0.266489 0.236546 0.236398 0.222570 0.223353 0.233577 0.381703 0.00000 -9.95007 -9.92646 -9.91782 -9.91452 -9.91382 -9.90863 -9.90635 -9.90601 -9.90547 -9.90522 -9.90482 -9.89263 -1.01620 -0.93342 -0.87358 -0.78620 -0.76801 -0.70940 -0.69960 -0.67856 -0.66837 -0.62288 -0.60119 -0.56476 -0.55982 -0.53733 -0.52447 -0.48608 -0.47676 -0.46440 -0.42886 -0.42067 -0.41721 -0.40680 -0.39936 -0.39867 -0.38618 -0.37680 -0.37479 -0.37199 -0.35369 -0.34587 -0.33784 -0.32907 -0.32202 -0.31919 -0.30850 -0.30016 -0.28291 -0.27393 -0.23973 -0.23701 -0.22750 -0.22536 -0.17402 -0.08768 -0.04580 -0.03983 -0.01224 0.00251 0.04014 0.08228 0.09010 0.09886 0.10304 0.11211 0.11916 0.12972 0.13620 0.13824 0.14779 0.15336 0.15641 0.16124 0.16819 0.17178 0.17733 0.18974 0.19820 0.20560 0.21068 0.21647 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80998 -18.76736 -14.02439 -10.03824 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13235 0.85939 0.95205 0.89265 1.10205 1.07227 1.27438 0.34086 0.29485 0.51658 1.13250 0.85922 0.96623 0.87644 1.15567 1.17111 1.05765 0.34564 0.34808 0.41171 1.15906 0.83115 0.81363 0.77485 0.95151 1.02202 1.16071 0.10724 0.21527 0.47167 1.17441 0.81393 0.76547 0.35563 0.87093 0.91395 0.77405 -0.09080 -0.06902 0.17597 1.17438 0.81415 0.76241 0.33229 0.82139 0.89282 0.86034 -0.08201 -0.02115 0.00824 1.17423 0.81397 0.74302 0.46230 0.91039 0.87507 0.85819 -0.10643 -0.04719 0.26489 1.17441 0.81408 0.75678 0.38761 0.89832 0.85077 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0.51016 0.26550 0.50707 0.25807 0.47203 0.14348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.437441 -0.324262 -0.507117 0.315482 0.437141 0.051559 0.443213 -0.434248 -0.380013 -0.370398 -0.366548 -0.391081 -0.299955 -0.218804 -0.259934 -0.808031 0.144766 0.366796 0.242637 0.264452 0.269254 0.230355 0.229474 0.273544 0.227866 0.232912 0.224689 0.224343 0.234864 0.384486 0.00000 2.76950355e-01 3.91419407e-01 -6.46872789e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7039 0.9949 -0.0164 1.2189 -83.8045 -90.9763 -102.2351 2.6266 0.5827 -3.4602 8.5342 1.3623 -9.8965 2.6266 0.5827 -3.4602 6.9316 3.7310 -6.9362 -36.4487 -17.7519 -0.8186 2.7740 -6.2207 -1.4258 -12.0997 -5103.2172 -1194.1801 -233.8867 39.5265 48.0186 28.2306 65.5219 32.9489 55.9671 -948.2501 -996.0984 -259.1355 -20.7470 22.7558 8.3096 0 -745.5569561 8.645E-9 4.385E-5 6.3449407,1.0128703,-7.357811,1.9527967,0.4332111,-2.572607 C01 [X(C14H13N1O2)] 0.2769504 0.3914194 -0.0064687 @ -0.000100672 -0.000069226 0.000007584 -0.000086022 0.000018437 -0.000003147 -0.000102829 0.000068984 -0.000029650 0.000059743 -0.000075153 0.000036065 0.000162273 0.000043186 0.000009963 -0.000038358 -0.000111151 0.000064198 0.000000989 -0.000014961 0.000019709 -0.000031769 0.000020511 -0.000003689 0.000004643 -0.000049201 -0.000020373 -0.000053584 0.000060093 -0.000028923 0.000037829 0.000029993 0.000017917 -0.000026327 -0.000009202 -0.000012699 -0.000005542 0.000040062 -0.000014854 0.000014940 -0.000036695 0.000005698 0.000003642 -0.000020147 0.000023830 -0.000027714 0.000000330 -0.000028443 0.000167113 0.000118647 -0.000075605 0.000014467 -0.000046207 -0.000019619 0.000002800 0.000015466 -0.000007382 0.000002304 0.000003672 0.000019074 -0.000010866 -0.000004519 0.000011065 -0.000007681 0.000001194 -0.000014133 0.000000286 -0.000003458 0.000010149 0.000011215 -0.000006548 0.000019182 -0.000008462 -0.000004537 0.000012091 0.000014032 -0.000000726 -0.000008391 -0.000002289 0.000017192 -0.000016734 -0.000003870 0.000012051 0.000027842 -0.000007552 -0.000018393 0.000004638 0.000017258 0.000020305 -0.000005364 214.1552999999999 AuxInfo=1/0/N:16,15,14,13,10,11,12,8,9,7,5,6,4,17,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s5;s4;s7s8;s7s9;s6;s10;s13s14;s7;s1s2s6;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000152155 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,15,14,13,10,11,12,8,9,7,5,6,4,17,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s5;s4;s7s8;s7s9;s6;s10;s13s14;s7;s1s2s6;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26441.inp" -scrdir="/scratch/" chk=000152155-Freq.chk nprocshared=12 mem=21GB #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 000152155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000055 0.059230 0.022484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.367204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.9100340805 196 460 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,14,13,10,11,12,8,9,7,5,6,4,17,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s5;s4;s7s8;s7s9;s6;s10;s13s14;s7;s1s2s6;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311032 0.000000 4.270884 2.672678 0.000000 3.754307 2.961924 1.389960 0.000000 5.668252 3.897386 1.421447 2.539528 0.000000 2.409272 2.445824 2.455032 1.450401 3.816784 0.000000 8.495681 6.563635 4.291970 5.320936 2.872882 6.666026 0.000000 6.414915 4.345394 2.434250 3.724745 1.421456 4.862076 2.466329 0.000000 6.571623 5.041919 2.505309 3.157749 1.421224 4.525151 2.471796 2.442521 0.000000 4.873476 4.383769 2.475738 1.431384 3.072484 2.466122 5.424389 4.349760 3.161556 0.000000 7.794675 5.704032 3.734507 4.956873 2.458951 6.185357 1.419187 1.408822 2.817019 5.356941 0.000000 7.925144 6.249521 3.779052 4.546397 2.454710 5.925131 1.418357 2.808340 1.410453 4.447533 2.425449 0.000000 2.752587 3.699813 3.751972 2.488433 5.019051 1.425047 7.790019 6.154049 5.509883 2.825468 7.432819 6.911073 0.000000 5.024032 5.158696 3.749103 2.465704 4.469752 2.828117 6.756512 5.743761 4.461086 1.402018 6.749343 5.700037 2.430080 0.000000 4.152804 4.900755 4.266383 2.876749 5.296403 2.463979 7.844418 6.536785 5.499451 2.461196 7.688871 6.831607 1.401020 1.421930 0.000000 10.004754 8.036787 5.810439 6.818934 4.391249 8.178011 1.518665 3.860326 3.864749 6.822269 2.560517 2.560313 9.276799 8.107714 9.261603 0.000000 1.401099 1.274657 2.878606 2.530056 4.274552 1.465580 7.106122 5.028986 5.233445 3.816477 6.408228 6.570031 2.500464 4.292960 3.794248 8.617256 0.000000 3.771344 1.803300 1.036878 2.039338 2.107984 2.543624 4.815783 2.649295 3.345999 3.354858 4.024000 4.510345 3.960979 4.501238 4.761097 6.309935 2.392493 0.000000 6.083567 3.912611 2.637650 3.939484 2.178161 4.844429 3.456413 1.096386 3.435950 4.783584 2.176656 3.904724 6.190482 6.122879 6.745442 4.735885 4.755954 2.472161 0.000000 6.382122 5.190931 2.768488 2.959678 2.186493 4.246172 3.453089 3.439202 1.093967 2.700271 3.909333 2.169667 5.024466 3.819613 4.865831 4.729247 5.142365 3.684340 4.347458 0.000000 5.861811 5.074894 2.726442 2.185230 2.786382 3.459585 4.672581 3.998142 2.569257 1.092272 4.781726 3.671439 3.916734 2.161624 3.444927 5.983324 4.705464 3.732670 4.610456 2.203197 0.000000 8.467308 6.280021 4.599453 5.871647 3.445675 7.025703 2.178738 2.166515 3.913784 6.343503 1.096860 3.424170 8.313520 7.733119 8.635898 2.767334 7.108202 4.725363 2.493758 5.005869 5.787227 0.000000 8.680770 7.146831 4.665238 5.247218 3.441294 6.614481 2.176562 3.905226 2.165357 4.935421 3.423375 1.097077 7.468618 6.043619 7.238510 2.765086 7.367467 5.453978 5.001604 2.480396 4.096161 4.336912 0.000000 2.341353 3.954680 4.616022 3.466141 5.952400 2.163975 8.769094 7.019753 6.514852 3.918618 8.341311 7.923434 1.093418 3.431591 2.174038 10.268942 2.681242 4.638382 6.951331 6.037725 5.009756 9.180789 8.495627 0.000000 6.090248 6.235770 4.629741 3.450357 5.131937 3.924056 7.097148 6.389340 4.897572 2.157519 7.251480 5.981413 3.424149 1.096227 2.184475 8.338549 5.388551 5.465009 6.862679 4.196188 2.472585 8.246812 6.169525 4.342205 0.000000 4.780580 5.848896 5.360432 3.970764 6.371039 3.456405 8.857211 7.618184 6.499579 3.450263 8.750429 7.799332 2.172671 2.191178 1.094058 10.245676 4.671975 5.837022 7.826924 5.799233 4.344045 9.703147 8.130025 2.517608 2.522903 0.000000 10.375550 8.282320 6.293379 7.430467 4.913338 8.723899 2.181114 4.120602 4.619123 7.600384 2.730640 3.429462 9.910696 8.933963 10.018308 1.104421 8.999698 6.637880 4.825080 5.552538 6.833092 2.530772 3.751417 10.859050 9.245404 11.036581 0.000000 10.449746 8.569824 6.312781 7.232983 4.911494 8.589244 2.180861 4.617841 4.117736 7.151286 3.433553 2.725573 9.626968 8.373530 9.546387 1.104527 9.086514 6.865604 5.569450 4.800293 6.301463 3.762345 2.515931 10.625077 8.543617 10.494386 1.786442 0.000000 10.547174 8.627435 6.290185 7.208113 4.887426 8.611468 2.179827 4.352299 4.365945 7.059182 3.090784 3.099204 9.643349 8.290270 9.519236 1.107785 9.148328 6.857878 5.181858 5.201766 6.130602 3.200733 3.218675 10.667968 8.415329 10.467681 1.780706 1.780706 0.000000 0.994426 2.340790 4.746981 4.474715 6.092345 3.248756 8.841644 6.671146 7.091866 5.702151 8.037789 8.390702 3.740663 5.965296 5.141624 10.328336 1.953399 4.063353 6.221460 7.002930 6.637842 8.616774 9.197282 3.307782 7.042615 5.770652 10.601811 10.803975 10.917439 0.000000 C14H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,15,14,13,10,11,12,8,9,7,5,6,4,17,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s5;s4;s7s8;s7s9;s6;s10;s13s14;s7;s1s2s6;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9788876 0.2401115 0.1982929 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= 8256 NPrTT= 42591 LenC2= 7325 LenP2D= 24211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.249598098746 -745.354331359489 -0.104733260743 -745.447139276111 -0.092807916622 -744.754442144467 0.692697131644 -745.490173931303 -0.735731786836 -745.549667559973 -0.059493628670 -745.556193547385 -0.006525987412 -745.556923881835 -0.000730334450 -745.556984793709 -0.000060911874 -745.556997552593 -0.000012758884 -745.556942249180 0.000055303413 -745.556942159670 0.000000089510 -745.556942440389 -0.000000280719 -745.556942491780 -0.000000051391 -745.556942507978 -0.000000016198 -745.556942508575 -0.000000000597 -745.556942508609 -0.000000000034 -745.556942508622 -0.000000000013 -745.556942509 18 7.418358651671e+02 -3.914966872710e+03 1.338664030954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330769. IVT= 137710 IEndB= 137710 NGot= 2818572288 MDV= 2632064108 LenX= 2632064108 LenY= 2632025251 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202050. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 8.33D+02 1.94D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.55D+02 2.26D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 6.63D-01 1.10D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 3.91D-04 1.90D-03. 66 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 5.86D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 4.64D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.09D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.111 7.377 180.251 4.382 8.526 82.779 530.751 17.657 389.487 14.724 29.332 139.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1432.400S Sat Sep 2 12:21:04 2017 -18.80999 -18.76736 -14.02439 -10.03824 -9.96759 -9.95007 -9.92645 -9.91781 -9.91452 -9.91382 -9.90863 -9.90635 -9.90601 -9.90547 -9.90522 -9.90482 -9.89263 -1.01620 -0.93342 -0.87358 -0.78620 -0.76801 -0.70940 -0.69960 -0.67856 -0.66837 -0.62288 -0.60118 -0.56476 -0.55981 -0.53733 -0.52447 -0.48608 -0.47676 -0.46439 -0.42886 -0.42067 -0.41721 -0.40680 -0.39936 -0.39867 -0.38618 -0.37680 -0.37479 -0.37199 -0.35369 -0.34587 -0.33784 -0.32907 -0.32202 -0.31919 -0.30850 -0.30016 -0.28290 -0.27394 -0.23973 -0.23701 -0.22749 -0.22536 -0.17402 -0.08767 -0.04579 -0.03982 -0.01224 0.00251 0.04014 0.08229 0.09010 0.09887 0.10304 0.11211 0.11917 0.12972 0.13621 0.13824 0.14779 0.15336 0.15641 0.16125 0.16820 0.17179 0.17733 0.18975 0.19821 0.20561 0.21069 0.21649 0.23113 0.24855 0.25162 0.25871 0.26360 0.27203 0.27506 0.28732 0.29290 0.29635 0.30655 0.31631 0.33046 0.33382 0.34273 0.34935 0.35549 0.36356 0.36780 0.36828 0.37140 0.38214 0.39162 0.39367 0.39773 0.40035 0.40686 0.41317 0.41384 0.42469 0.42533 0.42939 0.43641 0.44907 0.46364 0.47363 0.47957 0.49997 0.51543 0.51793 0.52342 0.53745 0.57500 0.59082 0.60091 0.61327 0.62163 0.62701 0.63769 0.64413 0.65850 0.66401 0.68386 0.69822 0.71508 0.74747 0.75081 0.77197 0.79167 0.82984 0.86366 0.88818 0.90691 0.91936 0.92788 0.93732 0.95225 0.96043 0.96749 0.98127 1.00301 1.01638 1.03569 1.03904 1.05838 1.08152 1.08522 1.11954 1.14867 1.16992 1.18687 1.21066 1.23257 1.26353 1.28266 1.33019 1.34962 1.47064 1.47775 1.52271 1.61530 1.72017 22.26306 22.32525 22.48695 22.53568 22.56901 22.57299 22.58903 22.61103 22.65571 22.67096 22.68408 22.70431 22.77155 22.78260 31.55209 41.46439 41.54434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.437443 -0.324269 -0.507221 0.315481 0.437091 0.051662 0.443195 -0.434247 -0.379898 -0.370352 -0.366465 -0.391163 -0.299988 -0.218764 -0.259917 -0.808074 0.144729 0.366821 0.242639 0.264407 0.269220 0.230333 0.229493 0.273558 0.227840 0.232899 0.224702 0.224357 0.234882 0.384493 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 C C C C C C C C C C C C C C -0.052950 -0.324269 -0.140400 0.315481 0.437091 0.051662 0.443195 -0.191608 -0.115491 -0.101133 -0.136132 -0.161670 -0.026430 0.009075 -0.027018 -0.124133 0.144729 0.00000 -2.92223814e-01 3.78104099e-01 -3.97753797e-02 2.93111202e+02 7.37656111e+00 1.80251439e+02 4.38154532e+00 8.52635042e+00 8.27785433e+01 -6.5707 -2.1173 -0.0007 -0.0004 0.0003 7.7110 39.7678 41.4334 48.6672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7088 41.3446 48.5817 75.3780 98.0475 145.9872 153.8722 198.1383 225.9436 284.1813 288.5667 331.8018 372.0972 408.2887 411.2107 425.6789 481.1290 504.6313 520.1196 542.9312 571.6681 593.0821 619.1987 643.0297 680.6296 709.4585 739.2897 742.6685 763.7950 773.7397 802.5388 809.6052 833.9162 841.3508 872.0254 885.2842 947.4449 963.7090 974.3676 988.3668 991.4196 1007.8506 1008.1955 1042.4467 1046.2844 1111.6881 1128.2146 1165.1106 1177.5914 1192.6655 1224.9866 1227.9827 1258.8416 1313.3420 1320.8269 1344.4351 1363.7666 1393.9916 1398.8937 1415.9019 1443.8728 1457.1335 1473.8973 1474.5127 1506.9495 1523.1228 1575.4120 1581.0072 1613.3890 1629.1799 1640.8805 2972.4476 3052.9717 3082.9585 3118.9724 3121.3426 3132.3896 3143.1130 3156.4572 3160.4105 3175.8913 3182.1717 3269.3788 3533.8640 3.2853 3.3757 1.2293 4.3979 7.1617 4.7341 4.8894 5.6416 4.6313 4.3794 6.3339 3.4222 4.4095 3.9015 3.8798 3.2362 6.8445 2.7505 3.0105 6.0503 1.1926 4.6579 6.0053 6.5412 4.2516 3.3858 3.0126 4.0943 2.3070 1.9287 1.3848 3.3138 1.3819 1.7131 1.4054 4.6475 1.3114 1.3699 1.3506 1.3826 1.3337 3.8888 3.5544 2.1848 1.5426 1.8606 1.3085 1.6265 1.1117 1.1295 2.2906 2.6600 1.7975 1.3751 2.1110 2.4588 4.9678 7.9200 1.2224 3.4398 2.8156 2.1425 1.1730 1.0559 2.6254 3.5329 5.9613 6.6333 3.5049 5.3362 3.0775 1.0389 1.0946 1.0996 1.0877 1.0890 1.0873 1.0967 1.0905 1.0948 1.0935 1.0984 1.0796 1.0641 0.0031 0.0034 0.0017 0.0147 0.0406 0.0594 0.0682 0.1305 0.1393 0.2084 0.3108 0.2220 0.3597 0.3832 0.3865 0.3455 0.9335 0.4127 0.4798 1.0508 0.2296 0.9653 1.3566 1.5936 1.1604 1.0041 0.9701 1.3305 0.7930 0.6803 0.5255 1.2798 0.5662 0.7145 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