Gaussian 09 GINC-KIMIK2132 CBGUSER 000052366 EM64L-G09RevD.01 18-May-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 166.11249999999995 0 1 AuxInfo=1/0/N:7,5,12,10,11,8,9,6,4,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s6;s8;s9;s10s11;s1s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19568.inp" -scrdir="/scratch/" chk=000052366.chk nprocshared=8 mem=31GB #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 000052366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 13 13 13 25 26 5 6 14 7 15 16 8 9 17 18 19 10 20 11 21 12 22 12 23 24 1.435 1.363 1.2265 1.3729 1.0144 1.0145 1.5432 1.4915 1.099 1.5215 1.0974 1.0967 1.395 1.3949 1.0945 1.0947 1.0943 1.3948 1.0867 1.3949 1.0867 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 13 25 1 1 1 5 5 6 4 4 4 7 7 15 4 4 8 5 5 5 17 17 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 25 26 26 5 6 14 6 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 2 3 3 115.6036 121.3773 121.3925 117.2301 108.2775 108.7423 107.2947 114.4998 107.983 109.7995 113.0199 109.5981 109.7091 108.129 109.1457 107.053 119.9919 120.0113 119.9968 110.8969 110.1616 111.3883 108.0637 108.3505 107.8621 119.9936 120.6972 119.3091 119.9992 121.8839 118.093 120.0125 119.9991 119.9884 120.0007 120.0215 119.9766 119.9973 120.0071 119.9956 125.4189 110.2793 124.3018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 25 25 26 26 1 1 1 6 6 6 14 14 14 1 1 5 5 14 14 4 4 4 15 15 15 16 16 16 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 14 2 3 1 2 1 2 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 175.0224 -60.0007 58.7031 0.0031 -179.9944 -0.0511 179.9513 -179.9669 0.0355 -59.8759 60.7978 178.0694 178.6318 -60.6945 56.577 55.9966 176.6702 -66.0582 148.7851 -31.2333 -89.9779 90.0037 31.6679 -148.3505 -58.674 -178.2617 62.0869 179.82 60.2322 -59.4191 63.6962 -55.8915 -175.5429 179.9931 0.0875 0.0114 -179.8941 -179.9829 -1.7974 -0.0013 178.1843 -0.0145 -179.9555 179.8924 -0.0487 -0.0058 179.5954 -178.2594 1.3418 0.0074 -179.8946 179.9484 0.0465 0.0028 179.9047 -179.5986 0.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5176 LenP2D= 17818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.45D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00314 0.00443 0.00624 0.01656 0.01788 0.01942 0.02086 0.02146 0.02155 0.02158 0.02159 0.02163 0.02167 0.02197 0.02373 0.03690 0.04668 0.04848 0.05599 0.05614 0.05798 0.07339 0.08150 0.08682 0.12242 0.14925 0.15242 0.15807 0.15998 0.15999 0.16003 0.16020 0.16031 0.16064 0.16114 0.18765 0.19531 0.21187 0.22015 0.22079 0.22572 0.23594 0.24935 0.25557 0.27389 0.28567 0.30554 0.33815 0.33973 0.34055 0.34268 0.34303 0.34384 0.34702 0.35243 0.35262 0.35269 0.35442 0.35543 0.40011 0.42022 0.42724 0.43246 0.45241 0.45275 0.46327 0.46618 0.46826 0.48521 0.50736 0.87716 RFO step: Lambda=-9.17048058D-10. 1 2 0.00042544 0.00000008 0.00000005 0.00000001 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 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 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 2.84854 2.66307 2.37487 2.60605 1.92145 1.91953 2.90698 2.87723 2.09034 2.91389 2.09151 2.09262 2.67674 2.68167 2.09051 2.08816 2.08573 2.67092 2.07133 2.66722 2.07121 2.67103 2.07064 2.67476 2.07123 2.07105 2.01409 2.10301 2.07000 2.11000 1.84477 1.91018 1.86458 2.00173 1.92523 1.91152 1.97189 1.90851 1.87622 1.91930 1.92396 1.86020 2.09035 2.11604 2.07678 1.94047 1.93528 1.93186 1.88134 1.88390 1.88898 2.10539 2.08073 2.09688 2.10298 2.08954 2.09058 2.09506 2.09266 2.09543 2.09719 2.09343 2.09257 2.08888 2.09777 2.09652 2.18250 1.90581 2.19478 2.60600 -1.51276 0.55533 -0.11031 3.04573 -0.04035 3.11581 3.12125 -0.00577 -1.11715 1.02653 3.03945 3.06028 -1.07923 0.93369 0.89231 3.03599 -1.23428 1.98194 -1.15393 -2.23195 0.91536 -0.05673 3.09058 -1.05419 3.13623 1.03954 3.09133 0.99857 -1.09812 1.04532 -1.04745 3.13905 3.13265 -0.02940 -0.01453 3.10660 -3.13805 0.01706 0.00922 -3.11886 0.00840 3.14052 -3.11254 0.01958 0.00221 -3.13860 3.13028 -0.01053 0.00320 3.13810 -3.12890 0.00600 -0.00847 3.13981 3.13234 -0.00257 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00022 -0.00017 -0.00019 0.00018 0.00015 0.00006 0.00004 0.00005 0.00002 -0.00007 -0.00010 -0.00006 -0.00008 -0.00012 -0.00008 -0.00006 -0.00010 -0.00006 -0.00054 -0.00053 -0.00051 -0.00051 -0.00055 -0.00054 0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00006 0.00005 0.00006 0.00002 0.00002 0.00007 0.00007 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00027 -0.00021 -0.00025 0.00023 0.00021 0.00008 0.00006 0.00011 0.00010 -0.00004 -0.00006 -0.00003 -0.00007 -0.00009 -0.00006 -0.00004 -0.00006 -0.00003 -0.00058 -0.00052 -0.00054 -0.00048 -0.00057 -0.00051 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 0.00004 0.00004 0.00004 0.00006 0.00003 0.00000 -0.00003 -0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 2.84848 2.66306 2.37488 2.60605 1.92145 1.91953 2.90700 2.87725 2.09034 2.91390 2.09151 2.09261 2.67676 2.68166 2.09051 2.08816 2.08573 2.67091 2.07133 2.66723 2.07121 2.67104 2.07064 2.67475 2.07123 2.07106 2.01411 2.10300 2.07000 2.11001 1.84478 1.91018 1.86458 2.00177 1.92520 1.91149 1.97187 1.90852 1.87622 1.91928 1.92396 1.86022 2.09031 2.11608 2.07677 1.94047 1.93528 1.93186 1.88133 1.88391 1.88897 2.10540 2.08071 2.09690 2.10298 2.08955 2.09057 2.09506 2.09266 2.09543 2.09719 2.09342 2.09257 2.08887 2.09777 2.09653 2.18249 1.90581 2.19479 2.60573 -1.51298 0.55508 -0.11008 3.04594 -0.04027 3.11587 3.12137 -0.00568 -1.11719 1.02646 3.03942 3.06021 -1.07932 0.93363 0.89227 3.03592 -1.23431 1.98136 -1.15446 -2.23249 0.91488 -0.05730 3.09007 -1.05414 3.13627 1.03958 3.09139 0.99862 -1.09807 1.04536 -1.04741 3.13909 3.13271 -0.02937 -0.01453 3.10658 -3.13810 0.01700 0.00923 -3.11886 0.00840 3.14052 -3.11251 0.01960 0.00219 -3.13860 3.13027 -0.01052 0.00319 3.13810 -3.12890 0.00600 -0.00845 3.13982 3.13234 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001711 0.000425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626367e-09 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 4 13 13 13 25 26 5 6 14 7 15 16 8 9 17 18 19 10 20 11 21 12 22 12 23 24 1.5074 1.4092 1.2567 1.3791 1.0168 1.0158 1.5383 1.5226 1.1062 1.542 1.1068 1.1074 1.4165 1.4191 1.1063 1.105 1.1037 1.4134 1.0961 1.4114 1.096 1.4134 1.0957 1.4154 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 13 13 25 1 1 1 5 5 6 4 4 4 7 7 15 4 4 8 5 5 5 17 17 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 25 26 26 5 6 14 6 14 14 7 15 16 15 16 16 8 9 9 17 18 19 18 19 19 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 2 3 3 115.3989 120.4936 118.6025 120.8938 105.6974 109.4453 106.8324 114.6908 110.3075 109.5221 112.9809 109.3494 107.4992 109.9676 110.2347 106.5816 119.768 121.2402 118.991 111.181 110.8832 110.6875 107.7926 107.9398 108.2303 120.63 119.2173 120.1422 120.4919 119.722 119.7816 120.038 119.9005 120.0594 120.1599 119.9449 119.8953 119.6839 120.1932 120.1218 125.0478 109.1949 125.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 13 4 4 25 25 26 26 1 1 1 6 6 6 14 14 14 1 1 5 5 14 14 4 4 4 15 15 15 16 16 16 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 22 22 9 9 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 14 2 3 1 2 1 2 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 149.3127 -86.675 31.8182 -6.32 174.5073 -2.3118 178.5228 178.8347 -0.3307 -64.0078 58.8158 174.1475 175.3411 -61.8353 53.4964 51.1255 173.9492 -70.7191 113.5567 -66.1156 -127.8814 52.4463 -3.2506 177.0771 -60.4006 179.6926 59.5613 177.1204 57.2136 -62.9176 59.8923 -60.0145 179.8542 179.4878 -1.6845 -0.8325 177.9951 -179.797 0.9774 0.5282 -178.6974 0.4814 179.9384 -178.3354 1.1216 0.1268 -179.8283 179.3519 -0.6032 0.1835 179.8001 -179.2727 0.344 -0.4855 179.8976 179.4697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:7,5,12,10,11,8,9,6,4,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s6;s8;s9;s10s11;s1s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302096 0.000000 2.244935 2.299355 0.000000 1.435014 2.709983 3.565492 0.000000 2.414504 4.222664 4.646863 1.543216 0.000000 2.378919 2.772630 4.078199 1.491498 2.552463 0.000000 2.932802 4.870932 4.896567 2.555920 1.521470 3.899003 0.000000 3.624517 3.449665 5.220864 2.500185 3.381224 1.395049 4.707425 0.000000 2.742744 3.125866 3.955741 2.500326 3.381620 1.394928 4.724947 2.416152 0.000000 4.740849 4.265408 6.074118 3.781911 4.611884 2.416043 6.019856 1.394847 2.789735 0.000000 4.106378 4.008259 5.028715 3.782039 4.612140 2.416019 6.033545 2.789799 1.394862 2.415899 0.000000 4.933511 4.503086 5.992702 4.281329 5.117552 2.789831 6.584901 2.415938 2.416114 1.394662 1.395017 0.000000 1.362982 1.226490 1.372907 2.368003 3.679243 2.834777 4.172176 3.897924 3.020713 4.841195 4.167712 4.952442 0.000000 2.050587 2.641316 3.864603 1.099050 2.153300 2.131429 2.748528 2.638522 3.349050 4.006540 4.506302 4.767065 2.607283 0.000000 2.669630 4.671290 4.770289 2.172992 1.097402 2.817307 2.134999 3.821455 3.201586 4.856080 4.384979 5.088662 3.980148 3.063441 0.000000 3.364350 4.842410 5.606794 2.173861 1.096659 2.788032 2.147555 3.178072 3.777181 4.349825 4.804885 5.041235 4.515709 2.521094 1.764315 0.000000 3.305832 4.851304 5.141584 2.807093 2.168153 4.197078 1.094544 4.788444 5.232525 6.164836 6.515737 6.911436 4.335200 2.548700 3.056752 2.517932 0.000000 3.930966 5.938645 5.883589 3.500328 2.159008 4.703622 1.094684 5.437895 5.466413 6.691306 6.714449 7.247781 5.218157 3.745026 2.469444 2.456802 1.771838 0.000000 2.646759 4.734792 4.270868 2.841007 2.174118 4.236987 1.094317 5.255447 4.847561 6.544579 6.221819 6.955439 3.830446 3.132732 2.482214 3.068530 1.774752 1.769390 0.000000 3.999100 3.815260 5.688265 2.718952 3.447974 2.162134 4.575438 1.086674 3.405567 2.147193 3.876414 3.395946 4.318520 2.457871 4.134417 3.050959 4.432275 5.277918 5.257859 0.000000 2.474061 3.313469 3.444956 2.740055 3.457719 2.174384 4.621289 3.413068 1.086658 3.875682 2.134010 3.387481 2.832021 3.716195 3.053884 4.096155 5.270220 5.338446 4.521437 4.322138 0.000000 5.701666 5.068285 7.027213 4.652734 5.413550 3.400363 6.772325 2.154141 3.875893 1.086158 3.400149 2.153860 5.763955 4.706037 5.742745 4.994020 6.808226 7.401257 7.387010 2.469871 4.961773 0.000000 4.747132 4.683430 5.363716 4.653086 5.412626 3.400430 6.793010 3.875918 2.154372 3.399982 1.086134 2.154034 4.738844 5.451746 5.021506 5.685829 7.366099 7.436809 6.872587 4.962523 2.450163 4.296845 0.000000 5.985247 5.421892 6.901856 5.367398 6.168745 3.875900 7.650365 3.400166 3.400276 2.153986 2.154184 1.086070 5.929766 5.832196 6.090006 6.040275 7.982056 8.280652 8.026790 4.290931 4.279081 2.480702 2.480668 0.000000 2.409057 3.201787 1.014414 3.841256 4.626715 4.515164 4.704085 5.776825 4.318030 6.679117 5.466900 6.547584 2.089063 4.273596 4.602076 5.671867 5.088117 5.591214 3.912746 6.251452 3.607020 7.676821 5.724710 7.472563 0.000000 3.198992 2.596720 1.014491 4.432526 5.611544 4.795608 5.864481 5.825238 4.601463 6.560459 5.502982 6.420038 2.089277 4.623886 5.758468 6.535366 6.031459 6.867973 5.237277 6.299940 4.145880 7.467866 5.755225 7.247743 1.732051 0.000000 1.0726292 0.6361681 0.4749370 -9.90158 -9.89651 -9.89370 -9.89315 -9.89236 -9.89182 -9.89072 -9.87884 -1.02920 -0.93894 -0.83575 -0.77989 -0.72819 -0.68020 -0.67211 -0.63029 -0.56947 -0.54599 -0.54156 -0.51616 -0.49522 -0.46987 -0.46371 -0.42157 -0.40096 -0.39774 -0.39133 -0.38734 -0.37503 -0.36884 -0.36558 -0.33357 -0.32030 -0.31426 -0.30668 -0.29811 -0.29426 -0.28069 -0.24964 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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 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 -18.79510 -18.73406 -14.01836 -10.04172 -9.95611 -9.90158 -9.89651 -9.89370 -9.89315 -9.89236 -9.89182 -9.89072 -9.87884 -1.02920 -0.93894 -0.83575 -0.77989 -0.72819 -0.68020 -0.67211 -0.63029 -0.56947 -0.54599 -0.54156 -0.51616 -0.49522 -0.46987 -0.46371 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166.11249999999995 AuxInfo=1/0/N:7,5,12,10,11,8,9,6,4,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s6;s8;s9;s10s11;s1s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366297 0.000000 2.272814 2.346571 0.000000 1.507381 2.800379 3.657466 0.000000 2.427620 4.159832 4.657891 1.538310 0.000000 2.473559 3.407279 4.321513 1.522564 2.577083 0.000000 2.967929 4.455884 4.821178 2.568315 1.541965 3.943553 0.000000 3.516982 3.533959 4.996579 2.542854 3.715306 1.416468 4.958356 0.000000 3.116969 4.518816 4.854534 2.563809 3.126485 1.419079 4.608096 2.443078 0.000000 4.709675 4.706985 6.013531 3.848004 4.896251 2.458471 6.252475 1.413389 2.824535 0.000000 4.414378 5.481451 5.890144 3.859470 4.464630 2.457350 5.977148 2.821900 1.411433 2.445962 0.000000 5.077446 5.566074 6.409369 4.365093 5.202862 2.842626 6.686380 2.448580 2.450098 1.413447 1.415423 0.000000 1.409235 1.256728 1.379063 2.465848 3.667045 3.213634 3.976788 3.805620 4.043990 4.964874 5.145066 5.539983 0.000000 2.112216 2.376104 3.865296 1.106160 2.184286 2.160419 2.759460 2.602990 3.463100 4.014442 4.617356 4.839836 2.523155 0.000000 2.641271 4.764117 4.794330 2.172460 1.106782 2.845571 2.183622 4.176820 2.868574 5.179851 4.194663 5.189832 4.034224 3.091995 0.000000 3.385979 4.824767 5.637660 2.148743 1.107365 2.752706 2.187478 3.652078 3.297426 4.717249 4.448820 5.050203 4.535391 2.560062 1.775036 0.000000 3.415477 4.308526 5.109244 2.844237 2.198661 4.243658 1.106251 4.992301 5.166274 6.346419 6.483458 6.991408 4.129821 2.584717 3.109687 2.544097 0.000000 3.947077 5.559297 5.784831 3.525532 2.193954 4.762257 1.105004 5.819604 5.240440 7.041795 6.570387 7.367570 5.033101 3.789091 2.517658 2.539750 1.786587 0.000000 2.628405 4.188086 4.103990 2.829061 2.190506 4.277047 1.103720 5.359565 4.882223 6.671272 6.291640 7.070105 3.516200 3.077934 2.550604 3.106458 1.787222 1.789502 0.000000 3.714150 3.132993 5.024644 2.732131 3.968710 2.173370 4.957589 1.096102 3.434416 2.180593 3.917717 3.442447 3.736145 2.324834 4.658797 3.901231 4.755021 5.883434 5.363383 0.000000 3.026631 4.899822 4.785404 2.774353 2.935764 2.181135 4.321008 3.437489 1.096035 3.920492 2.174899 3.441441 4.170143 3.836777 2.313716 3.292000 5.079050 4.823690 4.489496 4.340615 0.000000 5.591820 5.201613 6.727591 4.719673 5.811354 3.448570 7.092312 2.177690 3.920241 1.095733 3.440421 2.179451 5.665525 4.688597 6.192097 5.565505 7.058582 7.903262 7.535672 2.510082 5.016169 0.000000 5.149362 6.412501 6.534813 4.738727 5.158736 3.448901 6.659498 3.917929 2.176668 3.439302 1.096048 2.179724 5.948003 5.590761 4.685001 5.158842 7.278780 7.147577 6.934145 5.013678 2.502958 4.346625 0.000000 6.138236 6.540090 7.351073 5.461040 6.265703 3.938580 7.762866 3.442785 3.443077 2.181069 2.182083 1.095955 6.546982 5.913906 6.205473 6.060441 8.068303 8.412852 8.155949 4.349661 4.345944 2.513478 2.511707 0.000000 2.402192 3.241551 1.016790 3.901815 4.658342 4.558565 4.819439 5.448090 4.830884 6.415686 5.894161 6.613902 2.087765 4.339891 4.571188 5.702621 5.305478 5.665331 4.012848 5.636529 4.543046 7.231212 6.398122 7.544209 0.000000 3.219103 2.602775 1.015772 4.508278 5.589848 5.106762 5.680495 5.590831 5.699455 6.547744 6.634868 7.022368 2.067565 4.556095 5.790052 6.538875 5.851102 6.663292 4.944225 5.505598 5.714175 7.148271 7.293749 7.911652 1.768123 0.000000 1.0702030 0.5392848 0.4417925 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 5140 LenP2D= 17570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.00D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.997167066133 -592.975592809771 0.021574256362 -593.200014802890 -0.224421993119 -593.171193823349 0.028820979541 -593.283808976419 -0.112615153070 -593.308890101420 -0.025081125001 -593.309221779126 -0.000331677707 -593.309372092918 -0.000150313791 -593.309375894521 -0.000003801603 -593.309326403363 0.000049491158 -593.309326148321 0.000000255042 -593.309326653843 -0.000000505522 -593.309326673368 -0.000000019525 -593.309326686157 -0.000000012789 -593.309326687425 -0.000000001268 -593.309326687426 -0.000000000001 -593.309326687433 -0.000000000007 -593.309326687 17 5.911938356202e+02 -2.985013402860e+03 1.000443102363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16607225e-01 1.12362392e-01 -7.12588162e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027912446 0.009911712 -0.025344253 -0.025194749 -0.008681717 0.036147958 0.012161065 -0.007165916 -0.012238361 -0.002371151 0.021590174 0.009907639 0.000940805 -0.007024983 -0.004988697 -0.000198402 0.006779180 0.001663793 0.004715599 0.001093184 0.001132519 -0.002284530 0.005444330 0.004938109 -0.003456139 -0.001594177 -0.013451055 -0.006584233 0.004759085 0.007300856 -0.002470840 -0.003862443 -0.007211050 -0.013230211 -0.003713553 -0.001940991 0.019616319 -0.022351005 -0.010861691 -0.000800603 0.001387219 0.007723891 -0.005114666 -0.001645395 -0.005823730 -0.006731906 0.000836028 0.003270329 0.003156118 0.000686244 0.007308805 0.002440554 0.006165945 -0.002131824 0.003501533 -0.004602879 -0.001454308 0.003858772 0.002485360 0.005743972 0.007002607 -0.001384302 -0.001213412 -0.004577832 0.001806578 0.004579931 -0.001873834 -0.003785936 -0.005267688 -0.006693791 -0.001830107 -0.000579410 0.001136689 0.003979499 -0.001999972 -0.004859620 0.000717874 0.004788642 0.036147958 0.009398294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.325133905138 -593.325161508776 -0.000027603638 -593.325161466447 0.000000042329 -593.325161607560 -0.000000141113 -593.325161634284 -0.000000026723 -593.325161639711 -0.000000005427 -593.325161639947 -0.000000000236 -593.325161639940 0.000000000007 -593.325161639961 -0.000000000020 -593.325161640 9 5.903680403055e+02 -2.935556016631e+03 9.762305877612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 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 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 -18.790413 -18.739303 -14.023454 -10.043311 -9.956580 -9.911783 -9.906043 -9.905673 -9.904492 -9.904468 -9.902643 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0.00428 -0.00602 -0.00169 -0.01786 -0.00249 -0.02523 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13240 0.85932 0.94757 0.90450 1.21297 1.03690 1.16493 0.43085 0.24710 0.37835 1.13252 0.85920 0.97267 0.85076 1.10558 1.24826 1.03116 0.40067 0.44536 0.24233 1.15907 0.83139 0.82306 0.70968 1.15196 1.00586 0.99922 0.46804 0.25394 0.21546 1.17447 0.81390 0.74192 0.64728 0.83662 0.75172 0.95394 0.02735 0.02640 0.18580 1.17428 0.81422 0.72560 0.62377 0.87880 0.88054 0.90527 0.08867 0.14372 0.17079 1.17439 0.81395 0.75641 0.39235 0.89102 0.77815 0.91939 -0.15604 0.20926 -0.29635 1.17424 0.81436 0.72398 0.69069 0.86642 0.92347 0.91610 0.14119 0.22516 0.21898 1.17441 0.81403 0.75450 0.56033 0.91697 0.75384 0.93701 0.08193 0.23981 0.19408 1.17438 0.81402 0.75238 0.55208 0.92109 0.76261 0.92912 0.08963 0.23100 0.15212 1.17442 0.81414 0.75552 0.52152 0.91708 0.75841 0.92887 0.04844 0.24068 0.06418 1.17441 0.81414 0.75458 0.52717 0.91165 0.76055 0.93312 0.00702 0.24119 0.11413 1.17443 0.81417 0.75605 0.53359 0.93087 0.75809 0.91085 0.14423 0.24258 -0.02450 1.17457 0.81439 0.80403 0.13059 0.79180 0.81606 0.84502 0.12590 0.10037 0.09151 0.51134 0.24611 0.51373 0.27586 0.51083 0.27259 0.51054 0.27798 0.51090 0.27248 0.50919 0.25637 0.51439 0.23720 0.51626 0.24979 0.51596 0.25731 0.51627 0.26037 0.51596 0.25604 0.48801 0.17860 0.48837 0.17315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.314883 -0.288498 -0.617674 -0.159407 -0.405664 0.517477 -0.694592 -0.426913 -0.378437 -0.223262 -0.237969 -0.240348 0.305760 0.242552 0.210410 0.216583 0.211486 0.216624 0.234439 0.248413 0.233952 0.226728 0.223360 0.227999 0.333388 0.338475 0.00000 2.18090549e-01 -1.97931776e-01 -9.18146501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5543 -0.5031 -2.3337 2.4508 -68.1647 -70.3074 -77.5749 -4.4585 -4.1726 4.1313 3.8510 1.7083 -5.5592 -4.4585 -4.1726 4.1313 -34.4244 -53.2109 -24.6715 35.2985 -37.6974 -8.7039 -22.4882 0.5762 -4.1524 4.3130 -2044.0312 -787.3991 -524.0385 -27.6920 -83.1592 -88.3707 84.7899 -94.0157 125.5372 -449.6385 -428.2447 -244.5231 43.2795 -28.6141 13.2474 0 -593.3251616 5.363E-9 4.224E-6 2.863092,1.2700689,-4.133161,-3.3147779,-3.1022089,3.0714937 C01 [X(C10H13N1O2)] 0.2180905 -0.1979318 -0.9181465 @ -0.000014851 0.000011164 0.000001585 -0.000001795 -0.000000733 0.000000316 0.000000127 -0.000002520 -0.000004434 0.000015182 -0.000017303 -0.000001581 -0.000000770 0.000004230 -0.000001799 0.000000311 0.000001769 -0.000010696 0.000002021 -0.000001608 0.000000592 -0.000004465 -0.000001077 0.000005249 0.000001949 0.000001707 0.000004531 0.000003964 0.000002635 0.000003562 -0.000006055 0.000003025 0.000003962 -0.000000463 0.000002044 -0.000003508 0.000003469 -0.000004088 -0.000000744 -0.000000680 -0.000000312 0.000001120 0.000000765 -0.000000451 0.000000412 0.000002051 -0.000000571 0.000001764 0.000002051 -0.000002441 0.000000740 0.000002141 -0.000000783 0.000000392 0.000000797 -0.000002241 -0.000001188 0.000002238 -0.000000638 0.000001097 -0.000000892 0.000002037 0.000000193 0.000000009 0.000001053 0.000001874 -0.000000915 0.000003534 0.000000453 -0.000000886 0.000003013 0.000002214 -0.000001606 0.000000460 -0.000003085 -0.000003699 -0.000001907 -0.000003020 166.11249999999995 AuxInfo=1/0/N:7,5,12,10,11,8,9,6,4,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s6;s8;s9;s10s11;s1s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000052366 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:7,5,12,10,11,8,9,6,4,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s6;s8;s9;s10s11;s1s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20892.inp" -scrdir="/scratch/" chk=000052366-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 000052366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 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 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 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 (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| 0.000230 0.000057 0.116876 0.033881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.6321982856 156 364 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:7,5,12,10,11,8,9,6,4,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s6;s8;s9;s10s11;s1s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366297 0.000000 2.272814 2.346571 0.000000 1.507382 2.800379 3.657466 0.000000 2.427620 4.159831 4.657891 1.538310 0.000000 2.473559 3.407279 4.321514 1.522564 2.577082 0.000000 2.967929 4.455884 4.821179 2.568315 1.541966 3.943553 0.000000 3.516983 3.533958 4.996580 2.542854 3.715307 1.416469 4.958356 0.000000 3.116969 4.518816 4.854534 2.563810 3.126486 1.419079 4.608097 2.443078 0.000000 4.709675 4.706985 6.013531 3.848005 4.896251 2.458472 6.252475 1.413389 2.824535 0.000000 4.414378 5.481451 5.890144 3.859470 4.464630 2.457350 5.977148 2.821900 1.411432 2.445963 0.000000 5.077446 5.566074 6.409370 4.365093 5.202862 2.842626 6.686381 2.448580 2.450099 1.413447 1.415424 0.000000 1.409235 1.256728 1.379063 2.465847 3.667044 3.213633 3.976788 3.805620 4.043989 4.964875 5.145066 5.539983 0.000000 2.112216 2.376103 3.865296 1.106159 2.184286 2.160418 2.759460 2.602990 3.463100 4.014442 4.617356 4.839836 2.523154 0.000000 2.641271 4.764116 4.794330 2.172460 1.106781 2.845570 2.183622 4.176820 2.868574 5.179851 4.194662 5.189832 4.034223 3.091995 0.000000 3.385979 4.824767 5.637661 2.148743 1.107365 2.752706 2.187479 3.652079 3.297426 4.717249 4.448819 5.050203 4.535391 2.560063 1.775036 0.000000 3.415477 4.308526 5.109245 2.844237 2.198661 4.243658 1.106250 4.992301 5.166274 6.346419 6.483458 6.991408 4.129820 2.584718 3.109687 2.544098 0.000000 3.947077 5.559296 5.784831 3.525531 2.193953 4.762257 1.105004 5.819604 5.240440 7.041795 6.570386 7.367570 5.033099 3.789090 2.517658 2.539750 1.786587 0.000000 2.628406 4.188086 4.103990 2.829061 2.190506 4.277047 1.103720 5.359565 4.882224 6.671272 6.291640 7.070106 3.516199 3.077934 2.550604 3.106459 1.787221 1.789501 0.000000 3.714150 3.132992 5.024644 2.732131 3.968710 2.173370 4.957589 1.096102 3.434416 2.180593 3.917717 3.442447 3.736145 2.324833 4.658797 3.901231 4.755021 5.883433 5.363383 0.000000 3.026631 4.899822 4.785404 2.774354 2.935764 2.181135 4.321009 3.437489 1.096035 3.920492 2.174899 3.441442 4.170142 3.836776 2.313716 3.291999 5.079050 4.823689 4.489496 4.340615 0.000000 5.591819 5.201612 6.727591 4.719673 5.811354 3.448570 7.092312 2.177690 3.920241 1.095733 3.440421 2.179450 5.665525 4.688596 6.192096 5.565505 7.058581 7.903262 7.535672 2.510082 5.016169 0.000000 5.149362 6.412500 6.534814 4.738727 5.158736 3.448900 6.659498 3.917929 2.176667 3.439303 1.096048 2.179725 5.948002 5.590760 4.685001 5.158841 7.278780 7.147577 6.934146 5.013678 2.502958 4.346625 0.000000 6.138236 6.540090 7.351074 5.461041 6.265703 3.938581 7.762867 3.442786 3.443077 2.181070 2.182084 1.095955 6.546982 5.913906 6.205473 6.060440 8.068303 8.412852 8.155950 4.349661 4.345944 2.513478 2.511707 0.000000 2.402192 3.241551 1.016790 3.901816 4.658342 4.558565 4.819440 5.448090 4.830884 6.415686 5.894161 6.613903 2.087765 4.339891 4.571188 5.702622 5.305478 5.665331 4.012849 5.636529 4.543046 7.231212 6.398122 7.544210 0.000000 3.219103 2.602775 1.015772 4.508279 5.589848 5.106762 5.680496 5.590831 5.699455 6.547745 6.634868 7.022368 2.067566 4.556095 5.790052 6.538875 5.851103 6.663292 4.944225 5.505597 5.714175 7.148270 7.293749 7.911653 1.768124 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:7,5,12,10,11,8,9,6,4,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:26OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s6;s8;s9;s10s11;s1s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0702029 0.5392847 0.4417925 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= 5460 NPrTT= 27807 LenC2= 5140 LenP2D= 17569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.00D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.032199541913 -592.989444829565 0.042754712349 -593.205113441981 -0.215668612417 -593.182724769916 0.022388672066 -593.285687479168 -0.102962709253 -593.324354758465 -0.038667279297 -593.324794535799 -0.000439777334 -593.324991451150 -0.000196915350 -593.324998365569 -0.000006914419 -593.325102958430 -0.000104592861 -593.325102617628 0.000000340802 -593.325103279775 -0.000000662147 -593.325103321804 -0.000000042030 -593.325103347854 -0.000000026050 -593.325103351982 -0.000000004128 -593.325103352014 -0.000000000032 -593.325103352039 -0.000000000025 -593.325103352 17 5.903682866831e+02 -2.935556185306e+03 9.762305969856e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.05D+02 7.62D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 5.04D+01 1.90D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 1.92D-01 7.85D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 5.01D-05 8.41D-04. 48 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.39D-08 1.32D-05. 3 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.04D-12 8.88D-08. 1 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 4.52D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.874 -6.424 98.169 -0.751 10.288 110.894 227.303 -16.758 152.136 -3.609 39.567 235.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.300S 2017-05-18T15:24:14.000+02:00 -18.79040 -18.73931 -14.02345 -10.04331 -9.95657 -9.91177 -9.90604 -9.90567 -9.90449 -9.90446 -9.90264 -9.89824 -9.88127 -0.99677 -0.91756 -0.83394 -0.77655 -0.72165 -0.67637 -0.67249 -0.61955 -0.56075 -0.55125 -0.53787 -0.51168 -0.49580 -0.46124 -0.45991 -0.41921 -0.40009 -0.39402 -0.38901 -0.37944 -0.37170 -0.37121 -0.35913 -0.33367 -0.31916 -0.31281 -0.30532 -0.30015 -0.29862 -0.28014 -0.24366 -0.23346 -0.22498 -0.22283 -0.21882 -0.04300 -0.03545 -0.00047 0.04944 0.08010 0.09254 0.09342 0.10501 0.11719 0.12126 0.12370 0.13346 0.14154 0.14949 0.15683 0.16405 0.16899 0.17388 0.18277 0.20683 0.21677 0.21968 0.22616 0.23712 0.24183 0.25598 0.26319 0.27029 0.28388 0.28944 0.29174 0.30938 0.31681 0.33078 0.33328 0.34355 0.35249 0.36624 0.38334 0.38608 0.39075 0.39677 0.40364 0.41045 0.42548 0.42893 0.44132 0.45445 0.46103 0.47961 0.48448 0.49849 0.51585 0.52477 0.54684 0.58171 0.58745 0.59992 0.61705 0.63108 0.65731 0.68831 0.71467 0.74453 0.77940 0.79440 0.80677 0.82553 0.86999 0.87817 0.89731 0.91082 0.92847 0.93440 0.95247 0.96287 1.00465 1.01176 1.04550 1.07430 1.08214 1.10140 1.12783 1.14364 1.14978 1.19151 1.21213 1.24082 1.27110 1.33756 1.38431 1.39413 1.49873 1.67963 1.74639 22.30968 22.36786 22.51624 22.55754 22.57715 22.63028 22.66248 22.66897 22.68737 22.78044 31.44135 41.52744 41.54311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.315017 -0.288486 -0.617677 -0.158993 -0.405911 0.517908 -0.694586 -0.427076 -0.378687 -0.223306 -0.237955 -0.240367 0.305770 0.242454 0.210432 0.216595 0.211480 0.216631 0.234415 0.248436 0.234008 0.226739 0.223332 0.227998 0.333393 0.338469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.315017 -0.288486 0.054185 0.083460 0.021115 0.517908 -0.032059 -0.178640 -0.144679 0.003433 -0.014623 -0.012369 0.305770 0.00000 -1.44948010e-01 1.83591416e-01 9.35453498e-01 1.40873800e+02 -6.42389741e+00 9.81685906e+01 -7.50756979e-01 1.02878054e+01 1.10894212e+02 -15.4099 -4.8924 -0.0010 -0.0007 -0.0006 3.8919 21.5479 43.0523 60.6250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4429 42.9947 60.6227 81.5423 111.0056 156.1777 207.7901 219.5569 259.6518 311.8440 315.9269 402.4093 410.3650 483.3811 484.2797 513.5990 538.1990 610.1609 618.3266 618.7459 701.2571 704.8815 736.0451 771.0032 822.3245 843.6692 853.3866 914.0280 934.9310 953.7211 976.5412 991.1209 997.0164 1026.5958 1052.0945 1054.2681 1074.9929 1086.5261 1140.6760 1172.5603 1187.5703 1214.5304 1254.8816 1277.6981 1289.5057 1325.7367 1339.4051 1361.2951 1387.0104 1390.0099 1445.2685 1454.6134 1475.0616 1483.7464 1487.1883 1585.1507 1594.9888 1614.2561 1680.4161 2983.0500 2990.9409 3022.9638 3046.5245 3077.0269 3092.6597 3121.2483 3127.9235 3138.6732 3148.5387 3163.7021 3558.5288 3717.2924 3.8205 7.0533 5.0545 2.2272 3.6618 2.1241 3.0453 2.8430 1.8540 5.1183 3.7371 2.7921 3.2871 2.0875 1.4178 1.0517 3.2720 5.4266 6.3646 5.4363 2.5978 3.2248 1.8135 1.8796 3.2080 1.8985 1.2828 1.6798 1.8154 5.5158 1.3999 4.4969 1.4240 2.1876 2.0816 2.0353 1.7034 1.9049 2.1431 1.0561 1.1132 2.2244 1.4020 1.2777 1.6783 1.6126 1.7350 1.6723 1.3110 3.4315 2.0827 1.0824 1.0451 2.2885 1.0587 1.2333 5.7421 6.1085 7.0939 1.0361 1.0607 1.0866 1.0985 1.0996 1.1000 1.0845 1.0875 1.0923 1.0966 1.1016 1.0443 1.1059 0.0010 0.0077 0.0109 0.0087 0.0266 0.0305 0.0775 0.0807 0.0736 0.2933 0.2198 0.2664 0.3261 0.2874 0.1959 0.1634 0.5584 1.1903 1.4337 1.2263 0.7527 0.9440 0.5789 0.6583 1.2781 0.7962 0.5504 0.8268 0.9349 2.9560 0.7866 2.6027 0.8340 1.3584 1.3575 1.3328 1.1598 1.3249 1.6429 0.8555 0.9250 1.9332 1.3008 1.2290 1.6443 1.6699 1.8339 1.8259 1.4860 3.9063 2.5632 1.3494 1.3398 2.9684 1.3796 1.8258 8.6067 9.3784 11.8024 5.4324 5.5905 5.8505 6.0070 6.1339 6.1989 6.2252 6.2690 6.3399 6.4052 6.4964 7.7916 9.0033 0.3047 0.5521 9.8543 0.1710 1.8755 3.5245 3.0766 7.3627 0.7213 7.4760 0.7568 0.1656 4.5600 59.2458 248.9076 8.8650 26.4632 1.4366 0.4046 6.9116 32.2377 60.9684 4.4670 47.4186 6.4622 8.9228 0.1866 7.7693 18.5122 235.6323 0.1041 0.3680 0.1653 4.1086 11.0194 13.1469 10.7964 12.2242 7.7592 0.1399 0.9722 15.8940 13.0343 39.9787 207.1850 97.8592 106.0671 3.6647 13.5155 3.2075 9.7515 4.4710 11.5226 7.6123 10.8591 98.3894 2.9232 0.2440 320.2771 42.1247 20.0793 5.1840 13.8474 45.8308 38.1710 2.2210 0.2500 20.4608 38.4980 19.9730 60.3929 45.7077 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.00 -0.02 -0.06 0.08 -0.02 0.05 0.10 0.00 -0.03 -0.04 0.03 -0.01 -0.09 -0.01 -0.03 -0.03 0.03 0.01 -0.06 0.07 0.18 -0.10 -0.08 -0.21 0.06 0.08 0.21 -0.08 -0.08 -0.18 0.07 0.01 0.04 0.00 -0.01 0.00 0.06 -0.01 -0.06 -0.03 0.07 0.03 -0.10 0.03 -0.05 -0.13 0.00 -0.03 -0.05 0.06 0.03 -0.10 0.03 0.05 -0.01 0.14 0.31 -0.16 -0.15 -0.38 0.11 0.15 0.37 -0.14 -0.14 -0.32 0.13 0.01 0.06 0.01 -0.02 0.10 0.08 -0.02 0.04 0.15 -0.11 0.10 -0.07 0.39 -0.09 0.09 0.21 -0.05 0.02 -0.07 0.11 -0.03 -0.03 0.10 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