Gaussian 09 GINC-KIMIK2033 CBGUSER 000222960 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:27ON1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14970.inp" -scrdir="/scratch/" chk=000222960.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222960 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 6 7 9 4 5 8 9 6 15 16 7 17 18 19 20 21 22 10 11 12 23 13 24 14 25 14 26 27 1.441 1.441 1.1546 1.5518 1.5518 1.5279 1.4777 1.531 1.109 1.1063 1.531 1.1063 1.109 1.1046 1.1057 1.1057 1.1046 1.401 1.4057 1.3995 1.0904 1.3959 1.0903 1.3966 1.0897 1.3991 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 8 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 1 1 1 5 5 21 3 3 10 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 5 8 9 8 9 9 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 113.3385 109.8292 109.9127 107.9224 109.9092 107.9256 111.2943 111.3974 109.2137 110.376 109.1555 110.6012 105.933 111.3985 110.3763 109.2137 110.6009 109.1565 105.9307 110.9672 109.1327 101.9549 112.2648 112.1901 109.8309 110.9686 101.9542 109.1324 112.1896 112.2644 109.8313 122.0749 118.8586 119.0665 120.2941 121.1683 118.5376 120.5141 120.1102 119.3757 120.3808 119.5785 120.0407 120.1583 119.8648 119.977 119.5863 120.2509 120.1628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 2 2 9 9 3 3 19 19 -1 -2 178.6177 estimate D2E/DX2|estimate D2E/DX2 180.7284 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 6 6 6 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 19 20 5 21 22 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 60.0753 -64.1481 179.7164 -60.0732 -179.7141 64.1504 50.3409 -70.3078 173.617 171.381 50.7323 -65.343 -67.078 172.2733 56.1981 -50.3389 -173.6155 70.3118 -171.3811 65.3423 -50.7304 67.078 -56.1986 -172.2712 119.521 -60.4825 -119.487 60.5095 0.0178 -179.9857 -54.7589 67.664 -168.0798 65.9239 -171.6531 -47.397 -177.9064 -55.4834 68.7727 54.755 168.0755 -67.6684 177.9034 -68.776 55.4801 -65.9293 47.3913 171.6474 179.9968 -0.0034 0.0003 -179.9999 -179.9974 0.0024 -0.0008 179.999 -0.0002 179.9998 179.9999 -0.0001 0.0013 -179.998 -179.9985 0.0022 0.0007 -179.9986 -179.9993 0.0014 -0.0013 179.9981 179.998 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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= 6105 NPrTT= 31209 LenC2= 5783 LenP2D= 20088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.12D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00493 0.00590 0.01065 0.01530 0.02052 0.02086 0.02098 0.02106 0.02111 0.02119 0.02127 0.02128 0.02501 0.03327 0.04034 0.04601 0.04858 0.05064 0.05585 0.06007 0.06291 0.06505 0.06795 0.07995 0.08240 0.08310 0.08533 0.08718 0.09297 0.10700 0.11475 0.11706 0.12900 0.14664 0.15925 0.15962 0.16000 0.16004 0.16019 0.16288 0.18677 0.21991 0.22008 0.22089 0.23681 0.26338 0.26963 0.27767 0.28078 0.29323 0.30745 0.32295 0.32766 0.32874 0.32992 0.33064 0.33134 0.33186 0.33446 0.33760 0.34795 0.34851 0.34874 0.34908 0.34997 0.35492 0.38233 0.41570 0.42191 0.45434 0.45899 0.45970 0.47224 1.14926 RFO step: Lambda=-4.61664304D-08. 1 2 0.00068218 0.00000023 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.78215 2.78176 2.25478 2.97431 2.97427 2.92339 2.80534 2.91138 2.08753 2.08955 2.91163 2.08945 2.08740 2.10082 2.08284 2.08292 2.10091 2.67704 2.68361 2.67144 2.07039 2.66631 2.07197 2.66826 2.07035 2.67274 2.07049 2.07012 1.93024 1.88386 1.94008 1.88474 1.93899 1.88525 1.92887 1.94879 1.88459 1.91764 1.90398 1.92598 1.88108 1.94992 1.91778 1.88359 1.92587 1.90315 1.88171 1.94469 1.91613 1.83582 1.93115 1.93407 1.89933 1.94495 1.83578 1.91661 1.93323 1.93204 1.89851 2.13277 2.08099 2.06942 2.10633 2.09182 2.08504 2.10803 2.10064 2.07451 2.10072 2.08667 2.09579 2.09881 2.08884 2.09554 2.08306 2.10073 2.09940 3.11916 3.15328 1.05937 -1.08625 -3.12711 -1.05763 3.12974 1.08963 0.90122 -1.19182 3.04412 3.03175 0.93871 -1.10855 -1.13288 3.05727 1.01002 -0.90008 -3.04372 1.19196 -3.03128 1.10828 -0.93923 1.13369 -1.00995 -3.05745 2.09476 -1.04781 -2.09024 1.05037 0.00223 -3.14035 -1.00070 1.13630 -3.03844 1.08089 -3.06529 -0.95685 -3.13883 -1.00183 1.10661 0.99787 3.03519 -1.14055 3.13688 -1.10898 0.99846 -1.08264 0.95469 3.06213 3.14101 -0.00111 0.00039 3.14146 -3.14057 0.00141 0.00007 -3.14113 -0.00057 3.14103 3.14155 -0.00004 -0.00037 3.14134 3.14084 -0.00064 0.00027 -3.14119 -3.14132 0.00040 0.00019 -3.14153 -3.14151 -0.00005 0.00004 0.00004 0.00012 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00004 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00003 -0.00004 0.00005 -0.00003 0.00003 -0.00001 -0.00005 0.00001 0.00005 0.00003 -0.00001 0.00004 -0.00007 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00007 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00019 -0.00007 -0.00005 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00006 0.00007 0.00001 0.00008 0.00009 0.00004 0.00007 0.00007 0.00002 -0.00006 0.00000 -0.00007 -0.00006 0.00000 -0.00007 -0.00006 -0.00001 -0.00007 0.00007 0.00020 0.00006 0.00019 0.00007 0.00020 -0.00002 -0.00005 -0.00009 -0.00006 -0.00009 -0.00014 -0.00001 -0.00004 -0.00009 0.00002 0.00010 0.00005 0.00001 0.00008 0.00004 0.00005 0.00012 0.00008 0.00007 0.00009 -0.00006 -0.00004 -0.00008 -0.00006 0.00005 0.00007 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00018 0.00019 0.00005 -0.00003 0.00001 -0.00016 -0.00004 -0.00006 0.00000 0.00005 -0.00007 0.00005 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00015 -0.00005 -0.00001 0.00000 -0.00002 -0.00007 -0.00003 0.00002 -0.00009 0.00005 0.00012 -0.00007 -0.00003 -0.00009 0.00006 0.00013 0.00000 -0.00007 0.00000 -0.00013 -0.00010 0.00014 0.00004 0.00004 -0.00001 -0.00011 -0.00011 0.00004 0.00015 0.00004 -0.00016 0.00010 0.00006 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00010 0.00007 0.00010 0.00001 0.00008 -0.00010 -0.00008 -0.00001 -0.00009 -0.00014 -0.00002 -0.00002 -0.00007 0.00005 -0.00014 -0.00019 -0.00008 0.00008 0.00000 0.00009 0.00004 -0.00004 0.00006 0.00013 0.00005 0.00015 0.00057 0.00097 0.00073 0.00112 0.00067 0.00106 0.00002 -0.00005 0.00012 0.00006 -0.00001 0.00016 0.00008 0.00000 0.00018 -0.00001 -0.00013 0.00004 -0.00006 -0.00018 -0.00001 -0.00006 -0.00018 -0.00001 0.00017 0.00021 -0.00021 -0.00018 -0.00021 -0.00012 0.00017 0.00026 0.00010 0.00007 0.00006 0.00004 -0.00001 -0.00001 -0.00009 -0.00009 0.00007 -0.00003 0.00009 -0.00001 -0.00011 -0.00001 -0.00012 -0.00001 0.00012 0.00013 0.00009 -0.00004 0.00000 -0.00013 0.00000 -0.00004 0.00000 0.00005 -0.00005 0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00005 -0.00002 0.00004 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00012 -0.00006 0.00000 0.00004 -0.00002 -0.00009 -0.00006 -0.00001 -0.00006 0.00007 0.00008 -0.00002 -0.00007 -0.00006 0.00004 0.00009 0.00002 -0.00002 0.00003 -0.00014 -0.00006 0.00007 0.00004 0.00004 0.00002 -0.00006 -0.00012 0.00004 0.00008 0.00003 -0.00013 0.00006 0.00007 -0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00009 0.00000 0.00005 0.00004 0.00009 -0.00006 -0.00008 -0.00003 -0.00003 -0.00007 -0.00001 0.00007 0.00002 0.00008 -0.00007 -0.00012 -0.00006 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00007 0.00005 0.00008 0.00064 0.00116 0.00079 0.00131 0.00074 0.00126 0.00001 -0.00010 0.00003 0.00000 -0.00011 0.00002 0.00007 -0.00004 0.00009 0.00001 -0.00003 0.00009 -0.00005 -0.00009 0.00003 -0.00001 -0.00005 0.00007 0.00025 0.00030 -0.00027 -0.00022 -0.00028 -0.00017 0.00022 0.00033 0.00012 0.00010 0.00007 0.00005 -0.00001 -0.00001 -0.00012 -0.00012 0.00009 -0.00004 0.00011 -0.00002 -0.00014 -0.00001 -0.00014 -0.00001 2.78227 2.78189 2.25487 2.97427 2.97427 2.92327 2.80534 2.91134 2.08753 2.08960 2.91158 2.08950 2.08737 2.10079 2.08285 2.08293 2.10089 2.67700 2.68356 2.67142 2.07042 2.66629 2.07200 2.66828 2.07035 2.67275 2.07050 2.07013 1.93015 1.88399 1.94002 1.88474 1.93903 1.88523 1.92879 1.94873 1.88458 1.91758 1.90406 1.92605 1.88107 1.94986 1.91772 1.88363 1.92596 1.90316 1.88170 1.94473 1.91599 1.83576 1.93122 1.93411 1.89937 1.94497 1.83571 1.91650 1.93327 1.93212 1.89854 2.13264 2.08105 2.06949 2.10630 2.09180 2.08508 2.10799 2.10065 2.07454 2.10071 2.08666 2.09581 2.09881 2.08880 2.09558 2.08306 2.10072 2.09940 3.11925 3.15327 1.05942 -1.08622 -3.12702 -1.05769 3.12966 1.08961 0.90119 -1.19189 3.04410 3.03181 0.93873 -1.10846 -1.13295 3.05715 1.00996 -0.90007 -3.04372 1.19198 -3.03130 1.10823 -0.93924 1.13376 -1.00990 -3.05738 2.09541 -1.04665 -2.08945 1.05168 0.00297 -3.13909 -1.00069 1.13620 -3.03841 1.08089 -3.06540 -0.95683 -3.13876 -1.00187 1.10671 0.99788 3.03516 -1.14046 3.13684 -1.10907 0.99849 -1.08265 0.95464 3.06220 3.14126 -0.00081 0.00012 3.14124 -3.14086 0.00124 0.00029 -3.14080 -0.00045 3.14112 -3.14156 0.00001 -0.00038 3.14133 3.14072 -0.00076 0.00036 -3.14123 -3.14121 0.00038 0.00005 -3.14154 3.14153 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000014 0.003394 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.345954e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 6 7 9 4 5 8 9 6 15 16 7 17 18 19 20 21 22 10 11 12 23 13 24 14 25 14 26 27 1.4722 1.472 1.1932 1.5739 1.5739 1.547 1.4845 1.5406 1.1047 1.1057 1.5408 1.1057 1.1046 1.1117 1.1022 1.1022 1.1118 1.4166 1.4201 1.4137 1.0956 1.411 1.0964 1.412 1.0956 1.4144 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 4 5 5 8 3 3 3 6 6 15 3 3 3 7 7 17 1 1 1 4 4 19 1 1 1 5 5 21 3 3 10 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 5 8 9 8 9 9 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 110.5948 107.9374 111.1581 107.9877 111.096 108.0168 110.5162 111.6575 107.979 109.8726 109.0903 110.3504 107.7782 111.7224 109.8806 107.9216 110.3443 109.0423 107.8143 111.4227 109.786 105.1845 110.6469 110.8141 108.8235 111.4371 105.1823 109.8138 110.7661 110.6976 108.7763 122.1987 119.232 118.5692 120.6838 119.8523 119.464 120.7813 120.358 118.8607 120.3626 119.5573 120.0801 120.2527 119.6815 120.0658 119.3504 120.3628 120.2869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 2 9 3 19 -1 178.7149 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 7 6 6 6 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 19 20 5 21 22 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 60.6975 -62.2377 -179.17 -60.5976 179.3211 62.4315 51.6362 -68.2861 174.415 173.7062 53.7839 -63.515 -64.9092 175.1684 57.8696 -51.571 -174.3921 68.2943 -173.6793 63.4996 -53.814 64.9555 -57.8657 -175.1792 120.0211 -60.035 -119.7619 60.182 0.1276 -179.9286 -57.3359 65.1052 -174.09 61.9305 -175.6284 -54.8236 -179.8416 -57.4005 63.4043 57.1737 173.9038 -65.3488 179.7303 -63.5396 57.2077 -62.0305 54.6997 175.447 179.9666 -0.0637 0.0224 179.9921 -179.9416 0.0808 0.0043 -179.9733 -0.0325 179.9676 -180.0023 -0.0023 -0.0211 179.9854 179.9568 -0.0367 0.0154 -179.977 -179.9846 0.023 0.0111 -179.9965 180.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:27ON1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.310800 0.000000 2.912268 2.632115 0.000000 2.449365 3.435484 1.551815 0.000000 2.449382 3.435539 1.551799 2.539676 0.000000 1.441008 3.729730 2.546702 1.531009 2.908510 0.000000 1.441006 3.729827 2.546704 2.908506 1.531006 2.407959 0.000000 4.266160 3.503224 1.527894 2.521441 2.521373 3.881475 3.881435 0.000000 3.542167 1.154646 1.477709 2.450117 2.450154 3.004568 3.004633 2.481521 0.000000 5.467229 3.489866 2.563296 3.617593 3.617282 4.954193 4.953991 1.400958 2.814883 0.000000 4.639629 4.864972 2.526553 3.058413 3.058573 4.427836 4.427925 1.405650 3.784850 2.419082 0.000000 6.687329 4.833011 3.844645 4.765924 4.765629 6.196149 6.195942 2.428812 4.213718 1.399453 2.789868 0.000000 6.028536 5.900707 3.819445 4.356104 4.356160 5.782683 5.782708 2.432454 4.913080 2.795109 1.395872 2.416016 0.000000 6.929588 5.891899 4.339929 5.070653 5.070507 6.550223 6.550112 2.812461 5.089502 2.426058 2.422404 1.396568 1.399053 0.000000 2.751108 4.467662 2.184167 1.108958 2.857692 2.165180 3.356295 2.682468 3.408137 3.939940 2.662287 4.865058 3.903569 4.856109 0.000000 3.406144 3.461993 2.197179 1.106323 3.504865 2.181719 3.904670 2.816905 2.674032 3.592079 3.458121 4.669978 4.566976 5.082663 1.768423 0.000000 3.406154 3.462082 2.197172 3.504872 1.106326 3.904662 2.181715 2.816826 2.674090 3.591563 3.458391 4.669489 4.567097 5.082442 3.875828 4.354945 0.000000 2.751191 4.467710 2.184159 2.857728 1.108966 3.356375 2.165196 2.682370 3.408167 3.939595 2.662452 4.864701 3.903593 4.855896 2.731336 3.875844 1.768405 0.000000 2.083242 3.164839 2.887644 2.201246 3.350703 1.104552 2.696460 4.314821 2.767550 5.163394 5.124290 6.492089 6.459139 7.052713 3.100485 2.527361 4.163005 4.059145 0.000000 1.989734 4.736034 3.514862 2.201164 3.866714 1.105658 3.287036 4.694563 4.050290 5.804388 5.037137 6.963512 6.337161 7.197029 2.457870 2.611210 4.914099 4.112243 1.808625 0.000000 1.989728 4.736176 3.514855 3.866688 2.201161 3.287035 1.105665 4.694492 4.050378 5.804092 5.037238 6.963192 6.337168 7.196837 4.112117 4.914087 2.611224 2.457851 3.642907 3.979351 0.000000 2.083237 3.164996 2.887681 3.350745 2.201238 2.696473 1.104552 4.314820 2.767666 5.163231 5.124399 6.491921 6.459192 7.052639 4.059114 4.163074 2.527328 3.100491 2.512873 3.642901 1.808636 0.000000 5.652722 2.780116 2.800118 3.903600 3.903173 5.060893 5.060607 2.175543 2.446572 1.090427 3.418438 2.146053 3.885210 3.402494 4.481485 3.770463 3.769721 4.481053 5.032655 5.978832 5.978429 5.032395 0.000000 4.096540 5.303808 2.718897 2.902652 2.903064 4.072454 4.072704 2.168480 4.159737 3.410695 1.090304 3.880125 2.151821 3.405939 2.208643 3.521837 3.522443 2.209210 4.938937 4.545113 4.545447 4.939175 4.328290 0.000000 7.613441 5.235595 4.718047 5.668337 5.667959 7.065002 7.064728 3.412470 4.824982 2.156697 3.879535 1.089678 3.405459 2.159046 5.861189 5.463792 5.463145 5.860748 7.247508 7.855240 7.854821 7.247269 2.458290 4.969800 0.000000 6.561041 6.917670 4.682304 5.047340 5.047508 6.410949 6.411051 3.417503 5.888111 3.884320 2.156163 3.404202 1.089216 2.160219 4.396787 5.307168 5.307470 4.396955 7.196057 6.846158 6.846280 7.196179 4.974416 2.473090 4.307081 0.000000 7.988002 6.902427 5.428384 6.119569 6.119404 7.611014 7.610882 3.900959 6.147320 3.413041 3.409109 2.160302 2.161603 1.088497 5.845679 6.083351 6.083096 5.845442 8.126042 8.219658 8.219431 8.125948 4.297605 4.303358 2.490451 2.490207 0.000000 1.3826213 0.4753432 0.4099521 -9.94590 -9.92996 -9.91725 -9.91724 -9.91492 -9.91436 -9.91248 -9.91204 -9.91150 -0.95331 -0.86120 -0.80688 -0.76910 -0.71111 -0.69123 -0.68721 -0.62017 -0.59748 -0.57053 -0.54890 -0.53260 -0.48861 -0.45804 -0.44023 -0.43765 -0.41808 -0.41624 -0.41315 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3 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85942 0.94585 0.87673 1.28646 1.20262 0.94841 0.45204 0.38803 0.12167 1.16034 0.82965 0.94477 0.73263 0.84728 1.07238 0.83271 0.20052 0.14930 0.20895 1.17429 0.81381 0.72653 0.57430 0.89957 0.82507 0.89766 -0.04004 -0.01787 -0.05919 1.17427 0.81415 0.72467 0.64563 0.88011 0.92519 0.86708 0.07152 0.21820 0.14550 1.17427 0.81415 0.72466 0.64560 0.88011 0.91278 0.87949 0.07150 0.20030 0.16337 1.17437 0.81418 0.74472 0.61030 0.88894 0.91343 0.80280 0.10153 0.19605 0.10389 1.17437 0.81418 0.74471 0.61033 0.88895 0.94299 0.77322 0.10153 0.21777 0.08235 1.17436 0.81380 0.75344 0.40139 0.88417 0.93162 0.78284 -0.16653 -0.25298 0.21782 1.17459 0.81349 0.78073 0.34813 0.80420 0.95077 0.78828 0.25405 0.14406 0.23999 1.17435 0.81396 0.75108 0.57045 0.92761 0.94413 0.76225 0.02768 0.20352 0.23863 1.17433 0.81400 0.75089 0.52464 0.93665 0.92854 0.77358 0.10645 0.14967 0.24454 1.17438 0.81408 0.75536 0.51962 0.93159 0.93674 0.75285 0.05486 0.05778 0.24034 1.17438 0.81408 0.75403 0.52932 0.92509 0.94249 0.75595 0.00865 0.12190 0.24079 1.17439 0.81412 0.75561 0.52744 0.94567 0.91832 0.75761 0.14093 -0.02823 0.23736 0.51154 0.25342 0.50975 0.25698 0.50975 0.25696 0.51154 0.25341 0.51612 0.26455 0.51486 0.26113 0.51486 0.26109 0.51611 0.26453 0.51618 0.22564 0.52016 0.24244 0.51849 0.24777 0.51904 0.24830 0.51880 0.24456 -2.2580 2.4480 -0.1899 3.3357 -82.6692 -90.4909 -80.2101 0.8528 0.1000 0.6185 1.7875 -6.0342 4.2467 0.8528 0.1000 0.6185 -76.3425 37.8285 17.1901 -41.1721 -11.3734 7.0107 18.7688 2.6430 4.1559 4.6324 -2547.8259 -880.8560 -366.0033 -63.8327 10.6722 40.3904 20.5450 -7.7668 16.5571 -581.9723 -495.7771 -194.6042 7.6246 2.4001 15.0994 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:27ON1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383293 0.000000 2.987594 2.677492 0.000000 2.489575 3.493015 1.573938 0.000000 2.489731 3.493672 1.573914 2.545656 0.000000 1.472248 3.758051 2.576952 1.540638 2.921214 0.000000 1.472046 3.760891 2.578029 2.921960 1.540768 2.420558 0.000000 4.373038 3.542953 1.546994 2.574523 2.573547 3.941218 3.941305 0.000000 3.599482 1.193180 1.484523 2.474711 2.475148 3.015667 3.017988 2.491334 0.000000 5.577825 3.516751 2.595293 3.686313 3.683525 5.015309 5.014437 1.416626 2.828635 0.000000 4.776697 4.923841 2.560388 3.124330 3.124347 4.520462 4.520451 1.420106 3.812717 2.438782 0.000000 6.821770 4.868319 3.892326 4.853465 4.850551 6.280217 6.278911 2.459504 4.241493 1.413664 2.817317 0.000000 6.181893 5.963775 3.867956 4.440347 4.439167 5.890817 5.889928 2.461367 4.951367 2.819819 1.410952 2.439626 0.000000 7.084944 5.947809 4.396924 5.167201 5.164866 6.657043 6.655683 2.850282 5.130398 2.451538 2.449895 1.411980 1.414353 0.000000 2.752025 4.516129 2.184249 1.104674 2.817868 2.169587 3.330878 2.740681 3.418646 4.024151 2.742443 4.979704 4.014184 4.983362 0.000000 3.443947 3.527031 2.209786 1.105742 3.514278 2.186568 3.920022 2.848802 2.704234 3.649304 3.492079 4.742138 4.621320 5.155803 1.785745 0.000000 3.443908 3.528010 2.209830 3.514282 1.105691 3.918806 2.186567 2.847582 2.704848 3.644759 3.492467 4.737374 4.619782 5.152193 3.837785 4.371194 0.000000 2.752317 4.516217 2.183417 2.817070 1.104602 3.330555 2.169027 2.738715 3.418417 4.020590 2.741436 4.975840 4.011903 4.979927 2.638969 3.836819 1.786057 0.000000 2.124027 3.132458 2.873783 2.194838 3.336971 1.111709 2.692568 4.320311 2.725533 5.160617 5.168947 6.509791 6.514726 7.098385 3.098351 2.522732 4.148623 4.018603 0.000000 2.057279 4.722046 3.537717 2.189786 3.905001 1.102190 3.339785 4.749602 4.032755 5.847590 5.145381 7.034855 6.461204 7.305709 2.484454 2.558814 4.949392 4.124345 1.800395 0.000000 2.057107 4.726351 3.538012 3.904585 2.189326 3.339868 1.102233 4.748166 4.035593 5.845035 5.143258 7.031314 6.457614 7.301635 4.122738 4.949600 2.559010 2.482304 3.667333 4.106315 0.000000 2.124237 3.139057 2.877910 3.341192 2.195632 2.694557 1.111754 4.323369 2.731634 5.162892 5.171460 6.511522 6.516433 7.099871 4.021847 4.153959 2.522325 3.098343 2.486755 3.668056 1.799937 0.000000 5.725118 2.774612 2.809318 3.947279 3.944225 5.084366 5.083609 2.179975 2.435640 1.095602 3.435707 2.173117 3.915373 3.439125 4.538688 3.814984 3.809754 4.535127 4.989557 5.973429 5.971515 4.992002 0.000000 4.248324 5.380754 2.759436 2.966452 2.968861 4.183208 4.184306 2.189237 4.200909 3.439286 1.096439 3.913597 2.164809 3.434849 2.272523 3.549053 3.552820 2.274839 5.012616 4.688196 4.687544 5.015649 4.352639 0.000000 7.744347 5.261995 4.767752 5.758186 5.754927 7.144615 7.143144 3.446871 4.852887 2.174109 3.912869 1.095580 3.435342 2.178226 5.980716 5.543071 5.537590 5.976582 7.256906 7.915266 7.911619 7.258486 2.493007 5.009173 0.000000 6.720842 6.987964 4.733103 5.131146 5.130413 6.528273 6.527348 3.449801 5.931406 3.915452 2.173076 3.434940 1.095657 2.180272 4.506910 5.359161 5.358367 4.505216 7.265804 6.991290 6.987403 7.267233 5.011020 2.482742 4.344853 0.000000 8.152380 6.962101 5.492349 6.223903 6.221328 7.726658 7.724982 3.945744 6.194674 3.445433 3.443269 2.181153 2.182480 1.095462 5.984505 6.164624 6.160580 5.980840 8.179341 8.339030 8.334348 8.180471 4.343875 4.337402 2.514825 2.515746 0.000000 1.3663326 0.4597551 0.3974545 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= 164 164 164 164 164 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 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 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= 6105 NPrTT= 31209 LenC2= 5767 LenP2D= 20016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.81D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.019150834366 -594.063316155035 -0.044165320669 -594.148100845701 -0.084784690666 -593.798013569640 0.350087276061 -594.180131329949 -0.382117760308 -594.214585068940 -0.034453738991 -594.214771102359 -0.000186033419 -594.214792986269 -0.000021883910 -594.214798114614 -0.000005128345 -594.214942565191 -0.000144450576 -594.214942698346 -0.000000133155 -594.214942716412 -0.000000018066 -594.214942767578 -0.000000051166 -594.214942781791 -0.000000014213 -594.214942782654 -0.000000000864 -594.214942782728 -0.000000000074 -594.214942782734 -0.000000000006 -594.214942783 17 5.917803882273e+02 -3.096013052786e+03 1.053180349630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.88366766e-01 9.63097809e-01 -7.47136890e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010841881 0.016910642 -0.001289351 0.024522932 -0.082983748 0.006458661 -0.003063839 -0.002655175 0.000201542 0.001122179 0.004895275 -0.012409291 0.001015132 0.006691190 0.011515741 0.004008337 0.004283823 -0.009892751 0.004079176 0.005830038 0.009024681 0.005042794 -0.004222715 0.000345337 -0.023836882 0.078384818 -0.006084448 0.000009787 -0.008431284 0.000704121 0.004320171 0.005408476 -0.000459020 -0.006122359 -0.007797357 0.000606493 -0.002958133 0.009505679 -0.000740485 -0.010690184 0.001285979 -0.000121430 0.001704781 -0.001986066 0.002814277 0.000114819 -0.001476455 0.000905264 0.000152287 -0.001599270 -0.000681254 0.001659851 -0.002413254 -0.002521937 -0.000447981 -0.005505680 -0.002725633 -0.003685397 -0.006344029 -0.004025808 -0.003688425 -0.005647143 0.004966503 -0.000357654 -0.005042450 0.003624082 0.003407828 -0.002276327 0.000172277 0.001652243 0.003547822 -0.000259105 -0.002544482 -0.003124963 0.000242657 -0.001484422 0.004099824 -0.000320611 -0.004774441 0.000662352 -0.000050514 0.082983748 0.014117334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.223199745213 -594.223261946595 -0.000062201382 -594.223261528462 0.000000418133 -594.223262791688 -0.000001263226 -594.223262978843 -0.000000187155 -594.223263048635 -0.000000069792 -594.223263049554 -0.000000000919 -594.223263049649 -0.000000000095 -594.223263049684 -0.000000000035 -594.223263049685 -0.000000000001 -594.223263050 10 5.911257826162e+02 -3.074843152085e+03 1.043011177561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766418 -14.020979 -9.972355 -9.952795 -9.949248 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57.396558 57.381241 80.059474 105.847174 5.911257826162D+02 PT1435.900S Mon Dec 4 02:48:39 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.213554 0.021462 0.205878 -0.466299 -0.466226 -0.350197 -0.350386 0.460069 -0.298306 -0.413654 -0.403277 -0.237591 -0.266685 -0.243232 0.235039 0.233270 0.233282 0.235047 0.219330 0.224006 0.224049 0.219362 0.258177 0.237402 0.233740 0.232657 0.236638 0.00000 -9.94924 -9.93492 -9.92025 -9.92023 -9.91927 -9.91862 -9.91707 -9.91676 -9.91567 -0.93858 -0.84685 -0.79868 -0.76312 -0.70635 -0.68762 -0.68488 -0.62155 -0.58980 -0.56836 -0.54746 -0.53516 -0.48435 -0.45511 -0.43947 -0.43474 -0.41515 -0.41102 -0.41009 -0.40121 -0.38583 -0.36744 -0.36305 -0.34813 -0.34026 -0.32934 -0.32133 -0.31887 -0.31578 -0.30295 -0.29535 -0.29047 -0.26357 -0.23793 -0.23291 -0.21071 -0.05274 -0.04883 -0.02143 -0.01723 0.04536 0.06855 0.07542 0.07957 0.09658 0.10049 0.11215 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85935 0.95032 0.89661 1.27335 1.19292 0.93682 0.45026 0.39270 0.14429 1.16043 0.82961 0.95119 0.75711 0.83869 1.04734 0.82595 0.21416 0.15960 0.22451 1.17435 0.81382 0.72498 0.59208 0.88803 0.81675 0.88996 -0.03617 -0.01622 -0.03376 1.17430 0.81415 0.72582 0.64565 0.87389 0.92346 0.86224 0.06592 0.21553 0.14707 1.17430 0.81415 0.72583 0.64562 0.87392 0.91005 0.87559 0.06595 0.19857 0.16404 1.17440 0.81417 0.74257 0.62623 0.87726 0.90296 0.80826 0.10105 0.18277 0.11088 1.17440 0.81417 0.74254 0.62615 0.87712 0.93400 0.77737 0.10105 0.20360 0.09021 1.17440 0.81384 0.75203 0.42892 0.87413 0.92385 0.77911 -0.16347 -0.25217 0.21995 1.17466 0.81354 0.78531 0.37776 0.78757 0.93901 0.77357 0.26012 0.12864 0.24353 1.17438 0.81399 0.75087 0.58370 0.92049 0.93809 0.75721 0.02329 0.19483 0.24260 1.17436 0.81403 0.75048 0.54353 0.92803 0.92297 0.76862 0.10139 0.14839 0.24816 1.17441 0.81411 0.75524 0.53042 0.92335 0.93079 0.74976 0.05060 0.06045 0.24385 1.17441 0.81411 0.75419 0.53758 0.91649 0.93608 0.75243 0.00888 0.11627 0.24487 1.17442 0.81415 0.75555 0.53882 0.93990 0.90996 0.75273 0.13824 -0.02491 0.24104 0.51279 0.25522 0.50973 0.25910 0.50975 0.25901 0.51283 0.25511 0.51251 0.26946 0.51571 0.25898 0.51571 0.25898 0.51248 0.26962 0.51351 0.23173 0.51724 0.25241 0.51550 0.25384 0.51594 0.25528 0.51547 0.25150 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 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.229039 -0.008598 0.186190 -0.448018 -0.448033 -0.340539 -0.340610 0.449412 -0.283723 -0.399461 -0.399969 -0.232988 -0.255312 -0.239912 0.232000 0.231170 0.231238 0.232061 0.218033 0.225310 0.225307 0.217902 0.254762 0.230341 0.230660 0.228785 0.233031 0.00000 -9.19523837e-01 9.61743233e-01 -7.32544513e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3372 2.4445 -0.1862 3.3871 -83.2294 -90.7192 -80.1686 0.5097 0.1264 0.6190 1.4763 -6.0134 4.5371 0.5097 0.1264 0.6190 -83.6145 37.2954 17.2655 -42.2314 -13.2581 7.2501 21.1024 2.5591 4.2710 4.9028 -2650.5037 -891.9880 -365.0830 -75.9538 12.1038 34.0940 20.1682 -7.8594 17.4762 -600.7239 -508.0603 -198.6630 8.1451 3.0197 14.4289 0 -594.223263 2.893E-9 2.48E-5 1.0976181,-4.4708452,3.3732271,0.3789749,0.0940119,0.4601801 C01 [X(C12H13N1O1)] -0.9195238 0.9617432 -0.0732545 @ 0.000049505 0.000037352 -0.000007134 0.000026502 -0.000112948 0.000022929 -0.000012368 0.000013532 -0.000008903 0.000013992 0.000002567 0.000003041 0.000018438 0.000017532 0.000000339 -0.000046881 -0.000051621 -0.000032778 -0.000053217 -0.000032596 0.000039965 -0.000007912 0.000026636 0.000027310 -0.000026376 0.000111084 -0.000003330 0.000007145 0.000010534 -0.000006912 -0.000006594 -0.000020742 -0.000012094 0.000012966 -0.000002388 0.000000777 0.000007236 -0.000017293 -0.000011506 0.000005724 0.000008113 0.000001206 -0.000006741 -0.000008463 -0.000004031 -0.000011320 -0.000018038 -0.000007232 -0.000014348 0.000002763 0.000010780 0.000003461 -0.000004412 -0.000001489 0.000003818 0.000011137 0.000019107 0.000007107 -0.000001895 -0.000000684 0.000004624 0.000015556 -0.000004833 0.000003723 0.000016256 -0.000008500 0.000009789 -0.000009132 0.000009650 0.000007692 0.000005990 -0.000015366 0.000001424 -0.000001864 0.000007288 0.000004278 0.000003187 -0.000012727 -0.000001669 -0.000000845 -0.000004873 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:27ON1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000222960 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:27ON1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11485.inp" -scrdir="/scratch/" chk=000222960-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 000222960 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000042 0.008674 0.002533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.181773e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.4829361047 166 388 166 50 50 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:27ON1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383293 0.000000 2.987593 2.677493 0.000000 2.489574 3.493015 1.573937 0.000000 2.489731 3.493672 1.573914 2.545655 0.000000 1.472248 3.758052 2.576952 1.540638 2.921214 0.000000 1.472046 3.760891 2.578028 2.921959 1.540768 2.420558 0.000000 4.373038 3.542953 1.546994 2.574523 2.573546 3.941219 3.941304 0.000000 3.599482 1.193180 1.484523 2.474711 2.475148 3.015668 3.017988 2.491334 0.000000 5.577826 3.516751 2.595294 3.686313 3.683525 5.015309 5.014437 1.416626 2.828635 0.000000 4.776697 4.923841 2.560388 3.124330 3.124347 4.520462 4.520450 1.420106 3.812717 2.438783 0.000000 6.821769 4.868318 3.892326 4.853464 4.850550 6.280217 6.278910 2.459504 4.241492 1.413664 2.817317 0.000000 6.181892 5.963775 3.867955 4.440346 4.439167 5.890817 5.889927 2.461366 4.951367 2.819819 1.410952 2.439626 0.000000 7.084944 5.947809 4.396924 5.167201 5.164866 6.657043 6.655682 2.850281 5.130398 2.451538 2.449896 1.411980 1.414353 0.000000 2.752025 4.516129 2.184248 1.104674 2.817867 2.169587 3.330877 2.740681 3.418646 4.024151 2.742443 4.979704 4.014183 4.983362 0.000000 3.443946 3.527031 2.209785 1.105741 3.514278 2.186568 3.920021 2.848802 2.704234 3.649304 3.492078 4.742138 4.621319 5.155803 1.785745 0.000000 3.443908 3.528009 2.209830 3.514281 1.105691 3.918806 2.186566 2.847582 2.704848 3.644760 3.492467 4.737374 4.619782 5.152193 3.837785 4.371194 0.000000 2.752317 4.516218 2.183418 2.817071 1.104602 3.330555 2.169027 2.738715 3.418418 4.020591 2.741436 4.975840 4.011904 4.979927 2.638970 3.836820 1.786058 0.000000 2.124027 3.132459 2.873783 2.194837 3.336972 1.111708 2.692567 4.320312 2.725534 5.160618 5.168947 6.509791 6.514726 7.098385 3.098351 2.522732 4.148623 4.018604 0.000000 2.057279 4.722046 3.537716 2.189786 3.905001 1.102190 3.339785 4.749603 4.032755 5.847590 5.145381 7.034855 6.461204 7.305709 2.484454 2.558813 4.949392 4.124346 1.800395 0.000000 2.057107 4.726351 3.538012 3.904585 2.189326 3.339868 1.102233 4.748166 4.035593 5.845036 5.143258 7.031314 6.457614 7.301635 4.122738 4.949600 2.559010 2.482303 3.667333 4.106315 0.000000 2.124238 3.139057 2.877910 3.341192 2.195633 2.694558 1.111754 4.323369 2.731635 5.162893 5.171460 6.511522 6.516434 7.099871 4.021847 4.153960 2.522324 3.098344 2.486756 3.668057 1.799937 0.000000 5.725118 2.774612 2.809319 3.947278 3.944225 5.084366 5.083608 2.179975 2.435640 1.095601 3.435707 2.173117 3.915372 3.439126 4.538688 3.814984 3.809753 4.535128 4.989557 5.973429 5.971514 4.992002 0.000000 4.248324 5.380754 2.759436 2.966453 2.968861 4.183209 4.184306 2.189237 4.200909 3.439286 1.096438 3.913596 2.164809 3.434849 2.272523 3.549053 3.552820 2.274840 5.012617 4.688196 4.687544 5.015649 4.352639 0.000000 7.744346 5.261994 4.767752 5.758186 5.754926 7.144615 7.143143 3.446871 4.852887 2.174108 3.912869 1.095580 3.435342 2.178226 5.980715 5.543071 5.537590 5.976583 7.256906 7.915265 7.911619 7.258486 2.493007 5.009173 0.000000 6.720841 6.987964 4.733103 5.131145 5.130412 6.528273 6.527348 3.449801 5.931406 3.915452 2.173076 3.434941 1.095657 2.180272 4.506909 5.359161 5.358367 4.505216 7.265804 6.991290 6.987402 7.267233 5.011020 2.482741 4.344854 0.000000 8.152379 6.962101 5.492349 6.223903 6.221328 7.726658 7.724982 3.945744 6.194674 3.445433 3.443269 2.181153 2.182480 1.095463 5.984504 6.164624 6.160580 5.980841 8.179342 8.339031 8.334348 8.180471 4.343876 4.337402 2.514825 2.515746 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.3,13.1/rA:27ON1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3663324 0.4597552 0.3974545 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= 6105 NPrTT= 31209 LenC2= 5767 LenP2D= 20016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.81D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -594.040335284946 -594.072939575174 -0.032604290229 -594.138161615227 -0.065222040053 -593.900800836644 0.237360778583 -594.206723630823 -0.305922794180 -594.222754821067 -0.016031190244 -594.223125532897 -0.000370711829 -594.223157568661 -0.000032035764 -594.223160290361 -0.000002721700 -594.223245120078 -0.000084829718 -594.223244681982 0.000000438096 -594.223245273678 -0.000000591695 -594.223245332207 -0.000000058529 -594.223245368603 -0.000000036397 -594.223245370051 -0.000000001448 -594.223245370145 -0.000000000094 -594.223245370136 0.000000000009 -594.223245370 17 5.911258838741e+02 -3.074843286624e+03 1.043011221275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407241. 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= 13861 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= 6.90D-15 1.19D-09 XBig12= 2.40D+02 7.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 1.06D+02 2.84D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 6.78D-01 1.04D-01. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 2.79D-04 1.84D-03. 56 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 5.58D-08 6.28D-05. 6 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 8.51D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 1.57D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.105 -4.343 133.445 0.028 0.038 87.204 256.888 -9.167 286.342 0.082 0.128 137.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1349.100S Mon Dec 4 02:54:26 2017 -18.76642 -14.02097 -9.97236 -9.95279 -9.94925 -9.94924 -9.93491 -9.92025 -9.92024 -9.91927 -9.91862 -9.91707 -9.91675 -9.91567 -0.93858 -0.84685 -0.79868 -0.76312 -0.70636 -0.68762 -0.68487 -0.62155 -0.58980 -0.56836 -0.54746 -0.53516 -0.48435 -0.45511 -0.43947 -0.43475 -0.41515 -0.41102 -0.41009 -0.40121 -0.38583 -0.36744 -0.36305 -0.34813 -0.34026 -0.32934 -0.32133 -0.31887 -0.31578 -0.30295 -0.29535 -0.29047 -0.26358 -0.23793 -0.23290 -0.21071 -0.05274 -0.04883 -0.02143 -0.01723 0.04537 0.06855 0.07542 0.07957 0.09658 0.10050 0.11216 0.12174 0.12303 0.13068 0.13213 0.14053 0.14086 0.15512 0.15616 0.16356 0.17642 0.17962 0.19755 0.20409 0.20529 0.21965 0.22552 0.23867 0.24769 0.26197 0.26578 0.28719 0.28832 0.29382 0.30187 0.31009 0.31384 0.32851 0.32941 0.33292 0.34226 0.34659 0.36605 0.37672 0.38212 0.38311 0.38749 0.40243 0.40427 0.41293 0.42646 0.43838 0.45249 0.45570 0.46660 0.48105 0.48531 0.52355 0.52519 0.52568 0.56955 0.58418 0.60801 0.61491 0.62260 0.63272 0.64733 0.68573 0.68629 0.70286 0.72136 0.78004 0.81654 0.86278 0.88787 0.89678 0.91262 0.91426 0.92474 0.94858 0.96894 0.98838 0.99480 1.03403 1.03428 1.06090 1.07422 1.11081 1.12789 1.13662 1.15907 1.17028 1.20434 1.22232 1.24231 1.28175 1.31510 1.35417 1.39027 1.45361 1.48717 1.71246 22.31133 22.47254 22.54422 22.54601 22.54916 22.57578 22.62139 22.64466 22.64799 22.67415 22.71614 22.77158 31.49757 41.51965 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 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.229069 -0.008651 0.185994 -0.448016 -0.448077 -0.340487 -0.340440 0.449478 -0.283620 -0.399496 -0.399857 -0.232983 -0.255321 -0.239923 0.231994 0.231187 0.231250 0.232064 0.218006 0.225302 0.225275 0.217853 0.254754 0.230313 0.230650 0.228785 0.233036 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 O N C C C C C C C C C C C C -0.229069 -0.008651 0.185994 0.015165 0.015236 0.102820 0.102688 0.449478 -0.283620 -0.144742 -0.169544 -0.002333 -0.026536 -0.006887 0.00000 8.99634671e-01 -9.83046194e-01 7.07615555e-04 1.59105428e+02 -4.34289534e+00 1.33445444e+02 2.84354803e-02 3.75264170e-02 8.72044515e+01 -13.7516 -12.4726 -0.0005 -0.0004 0.0005 5.2388 41.7074 98.7943 102.5064 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 41.5927 98.7937 102.4956 130.1899 146.4060 248.3374 253.1827 268.9492 283.9771 348.8803 398.3950 405.0256 445.1041 450.1761 522.6877 541.2243 576.4282 617.2334 640.9444 667.0573 705.8658 765.0300 789.3901 800.9312 852.8806 893.5407 898.6008 921.5898 930.2062 978.2280 990.3394 999.2334 1005.3176 1021.3273 1021.9207 1034.5876 1075.5451 1087.1941 1102.5289 1128.6460 1175.2969 1177.8996 1197.6465 1208.3405 1231.2341 1272.1360 1272.9184 1314.8286 1325.1486 1335.1831 1343.5629 1370.6829 1379.5808 1435.4465 1438.1993 1449.5493 1460.4302 1463.8088 1482.6449 1591.2251 1611.7921 2182.3450 2950.7738 2954.4276 3008.0161 3009.5413 3072.9216 3076.1588 3081.4297 3084.4385 3121.1081 3130.2019 3140.9505 3150.6056 3166.6770 4.2222 4.9175 3.8547 10.0511 4.0380 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