Gaussian 09 GINC-KIMIK2033 CBGUSER 000134658 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,13,12,11,9,7,8,10,15,5,4,6,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s16;s7;s8;s9;s10;s11;s12;s13;s15;s15;s3;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7015.inp" -scrdir="/scratch/" chk=000134658.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 16 16 17 17 6 14 14 14 15 27 5 6 8 7 9 10 11 18 12 19 13 20 11 21 22 13 23 24 16 25 26 17 28 29 30 1.3659 1.4064 1.2274 1.3797 1.4444 1.0156 1.4152 1.4045 1.4044 1.4045 1.4044 1.3952 1.3952 1.088 1.3951 1.0876 1.3952 1.0881 1.3918 1.0868 1.0862 1.3917 1.0862 1.0861 1.4925 1.0943 1.0952 1.3378 1.0873 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 16 16 25 15 15 17 16 16 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 15 27 27 6 8 8 7 9 9 4 10 10 11 18 18 12 19 19 13 20 20 11 21 21 10 22 22 13 23 23 12 24 24 2 3 3 16 25 26 25 26 26 17 28 28 29 30 30 114.7644 123.5608 118.077 118.3569 119.2645 119.2787 121.4568 119.2826 119.2739 121.4435 121.3547 117.9558 120.6895 120.6821 120.5348 118.7831 120.6755 121.3215 118.0026 120.6824 120.5332 118.7844 120.0394 120.4241 119.5365 120.0419 119.9496 120.0085 120.0506 119.9572 119.9922 120.0389 119.9469 120.0141 123.8265 110.5679 125.6055 109.0749 107.6497 109.3165 109.9948 112.16 108.5383 123.8704 117.6449 118.478 120.4212 121.5508 118.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 6 6 15 15 27 27 14 14 14 27 27 27 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 8 8 23 23 3 3 25 25 26 26 15 15 28 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 4 10 2 3 1 2 1 2 16 25 26 16 25 26 7 9 7 9 1 10 1 10 12 19 12 19 11 18 11 18 13 20 13 20 11 21 11 21 10 22 10 22 13 23 13 23 12 24 12 24 7 22 7 22 9 24 9 24 17 28 17 28 17 28 29 30 29 30 -90.0582 89.9958 -0.1169 179.9994 -179.9917 0.1272 -0.8502 179.2686 90.0021 -150.6774 -32.9626 -89.1371 30.1834 147.8983 -0.0115 -179.9884 179.9873 0.0103 -179.9572 -0.0126 0.0441 179.9886 0.0037 179.7695 -179.9976 -0.2318 0.0141 -179.988 179.9906 -0.0116 -0.027 179.9968 179.9966 0.0203 179.9808 0.0106 0.0345 -179.9358 0.0075 179.9864 -179.9904 -0.0115 -0.0014 179.9394 -179.7748 0.166 0.0296 -179.9707 -179.9938 0.0059 -0.0318 179.9893 179.9387 -0.0402 -0.0152 179.9851 -179.9559 0.0444 -121.4308 59.5321 120.7158 -58.3213 -0.1822 -179.2193 -179.5335 0.5459 -0.5039 179.5755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7434 LenP2D= 24594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.13D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00142 0.00168 0.00750 0.01151 0.01729 0.01935 0.01981 0.01994 0.02017 0.02079 0.02091 0.02095 0.02097 0.02141 0.02158 0.02165 0.02169 0.02184 0.02203 0.02267 0.02718 0.02932 0.03062 0.05182 0.06576 0.06752 0.10427 0.13106 0.13854 0.15528 0.15960 0.15980 0.15983 0.15999 0.16003 0.16018 0.16049 0.16138 0.16467 0.19070 0.20823 0.21981 0.22131 0.22439 0.22514 0.23231 0.24060 0.24391 0.24913 0.24975 0.26823 0.33316 0.33608 0.34365 0.34757 0.35017 0.35058 0.35108 0.35186 0.35233 0.35268 0.35291 0.35391 0.35487 0.35929 0.39204 0.39398 0.41299 0.41977 0.42155 0.43801 0.44817 0.45190 0.45532 0.45775 0.45894 0.46452 0.46968 0.49096 0.52015 0.59235 0.83662 0.90798 RFO step: Lambda=-1.09855776D-08. 1 2 0.00094345 0.00000050 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.68922 2.69418 2.36768 2.59881 2.78930 1.92792 2.73772 2.72418 2.70807 2.71023 2.71101 2.64121 2.63491 2.07097 2.64059 2.06558 2.63841 2.07225 2.70236 2.05996 2.06980 2.70353 2.07039 2.07031 2.87420 2.09222 2.08398 2.56073 2.07967 2.07093 2.07241 2.17545 2.11926 2.05483 2.10409 2.05967 2.07982 2.14369 2.08651 2.07222 2.12445 1.97386 2.18243 2.12689 2.09847 2.07833 2.10639 2.10545 2.07181 2.10593 2.11241 2.06907 2.10171 2.07632 2.10023 2.10664 2.11851 2.09842 2.06625 2.10154 2.09417 2.08747 2.09493 2.09876 2.08949 2.21049 1.86766 2.20498 1.97152 1.88201 1.87641 1.92613 1.91956 1.88546 2.16371 2.02806 2.09142 2.12274 2.12012 2.04028 3.12559 -0.01753 0.02422 -3.10670 -3.06316 0.08905 -0.02833 3.12389 1.63169 -2.51835 -0.48928 -1.40016 0.73299 2.76206 0.00003 3.14142 -3.14122 0.00017 3.14075 0.00064 -0.00121 -3.14132 -0.00022 3.14099 -3.14144 -0.00023 -0.00045 -3.14148 3.14135 0.00032 0.00000 3.14144 3.14139 -0.00036 -3.14079 0.00042 -0.00086 3.14035 0.00024 -3.14099 3.14126 0.00003 0.00008 3.14149 -3.14112 0.00029 -0.00014 3.14137 -3.14157 -0.00007 0.00042 -3.14153 -3.14079 0.00044 0.00010 -3.14141 -3.14131 0.00037 -2.08610 1.05474 2.08885 -1.05349 0.01032 -3.13203 -3.13580 0.01659 0.00657 -3.12423 -0.00004 0.00003 -0.00002 -0.00001 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 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00087 0.00071 0.00083 0.00068 0.00084 0.00068 -0.00017 -0.00009 -0.00001 0.00007 0.00003 0.00010 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00006 0.00008 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00011 -0.00014 0.00072 0.00063 0.00025 0.00016 0.00018 0.00009 -0.00007 -0.00012 -0.00011 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00006 0.00003 0.00006 0.00002 0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00006 0.00006 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00065 0.00068 0.00075 0.00078 0.00073 0.00076 0.00003 -0.00011 0.00000 -0.00014 0.00003 0.00009 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00006 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00006 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00069 -0.00075 0.00047 0.00042 0.00024 0.00019 0.00020 0.00015 -0.00082 -0.00084 -0.00084 -0.00078 -0.00079 -0.00079 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 -0.00003 0.00003 0.00002 0.00004 0.00002 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00005 0.00008 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00152 0.00139 0.00159 0.00146 0.00157 0.00144 -0.00014 -0.00020 -0.00001 -0.00007 2.68926 2.69428 2.36766 2.59879 2.78933 1.92792 2.73774 2.72416 2.70807 2.71021 2.71101 2.64120 2.63492 2.07098 2.64059 2.06558 2.63841 2.07225 2.70235 2.05996 2.06980 2.70353 2.07039 2.07031 2.87422 2.09220 2.08399 2.56073 2.07967 2.07093 2.07241 2.17535 2.11921 2.05486 2.10411 2.05967 2.07983 2.14369 2.08650 2.07221 2.12447 1.97391 2.18238 2.12689 2.09847 2.07835 2.10636 2.10545 2.07181 2.10593 2.11241 2.06908 2.10170 2.07632 2.10027 2.10660 2.11851 2.09840 2.06627 2.10154 2.09417 2.08748 2.09494 2.09875 2.08949 2.21047 1.86767 2.20499 1.97149 1.88196 1.87647 1.92617 1.91956 1.88546 2.16367 2.02808 2.09143 2.12274 2.12009 2.04031 3.12491 -0.01828 0.02469 -3.10628 -3.06292 0.08925 -0.02813 3.12404 1.63087 -2.51918 -0.49012 -1.40094 0.73220 2.76127 0.00000 3.14139 -3.14124 0.00015 3.14073 0.00067 -0.00123 -3.14129 -0.00020 3.14103 -3.14142 -0.00019 -0.00045 -3.14147 3.14136 0.00033 0.00001 3.14146 3.14139 -0.00035 -3.14074 0.00050 -0.00088 3.14036 0.00025 -3.14098 3.14126 0.00003 0.00009 3.14150 -3.14114 0.00028 -0.00012 3.14140 -3.14157 -0.00005 0.00041 -3.14154 -3.14083 0.00041 0.00008 -3.14144 -3.14134 0.00033 -2.08458 1.05613 2.09044 -1.05203 0.01188 -3.13059 -3.13595 0.01639 0.00656 -3.12430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.005033 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.654036e-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 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 16 16 17 17 6 14 14 14 15 27 5 6 8 7 9 10 11 18 12 19 13 20 11 21 22 13 23 24 16 25 26 17 28 29 30 1.4231 1.4257 1.2529 1.3752 1.476 1.0202 1.4487 1.4416 1.4331 1.4342 1.4346 1.3977 1.3943 1.0959 1.3973 1.0931 1.3962 1.0966 1.43 1.0901 1.0953 1.4306 1.0956 1.0956 1.521 1.1072 1.1028 1.3551 1.1005 1.0959 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 16 16 25 15 15 17 16 16 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 15 27 27 6 8 8 7 9 9 4 10 10 11 18 18 12 19 19 13 20 20 11 21 21 10 22 22 13 23 23 12 24 24 2 3 3 16 25 26 25 26 26 17 28 28 29 30 30 124.6441 121.4249 117.7332 120.5554 118.0104 119.165 122.8245 119.5483 118.7294 121.7223 113.094 125.0443 121.8616 120.2334 119.0796 120.6871 120.6334 118.7059 120.6607 121.0319 118.549 120.4191 118.9643 120.334 120.7016 121.3819 120.2307 118.3873 120.4093 119.9872 119.6035 120.0309 120.2502 119.7189 126.6518 107.009 126.3361 112.9599 107.8314 107.5105 110.3593 109.9827 108.0288 123.9712 116.1992 119.8296 121.6238 121.4742 116.8993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 14 14 6 6 15 15 27 27 14 14 14 27 27 27 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 18 18 4 4 19 19 5 5 20 20 6 6 21 21 8 8 23 23 3 3 25 25 26 26 15 15 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 4 10 2 3 1 2 1 2 16 25 26 16 25 26 7 9 7 9 1 10 1 10 12 19 12 19 11 18 11 18 13 20 13 20 11 21 11 21 10 22 10 22 13 23 13 23 12 24 12 24 7 22 7 22 9 24 9 24 17 28 17 28 17 28 29 30 29 179.0834 -1.0047 1.3878 -178.0009 -175.5063 5.1025 -1.6231 178.9857 93.4889 -144.2906 -28.0337 -80.2233 41.9973 158.2542 0.0015 179.9899 -179.9784 0.01 179.9518 0.0367 -0.0691 -179.9842 -0.0125 179.9656 -179.9913 -0.0132 -0.0259 -179.9938 179.986 0.0182 0.0002 179.9912 179.9883 -0.0207 -179.954 0.0241 -0.0493 179.9288 0.0137 -179.9657 179.981 0.0017 0.0047 179.9941 -179.973 0.0164 -0.008 179.9871 -179.9989 -0.0037 0.0238 -179.9965 -179.9542 0.0255 0.0056 -179.9895 -179.9838 0.021 -119.525 60.4321 119.6823 -60.3606 0.591 -179.452 -179.6682 0.9503 0.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,11,9,7,8,10,15,5,4,6,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s16;s7;s8;s9;s10;s11;s12;s13;s15;s15;s3;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325123 0.000000 2.290159 2.319902 0.000000 2.415523 3.322601 4.395793 0.000000 3.693828 4.325526 5.717785 1.415208 0.000000 1.365899 2.670921 3.532537 1.404507 2.432851 0.000000 4.154037 4.716873 6.231036 2.433055 1.404482 2.788746 0.000000 2.848301 3.659155 4.368045 1.404401 2.432936 2.450244 3.712281 0.000000 4.847895 5.338869 6.739868 2.432860 1.404382 3.712101 2.450046 2.788763 0.000000 2.366264 3.285679 4.333918 2.433043 2.808650 1.395248 2.414125 3.724161 4.212962 0.000000 3.644206 4.282263 5.650785 2.808826 2.432880 2.414147 1.395188 4.213155 3.723904 1.391815 0.000000 4.243153 4.818374 5.647211 2.432685 2.808495 3.723964 4.212907 1.395138 2.414002 4.865670 5.060750 0.000000 5.068038 5.546244 6.711179 2.808549 2.432800 4.212983 3.723931 2.414097 1.395193 5.060816 4.865625 1.391709 0.000000 1.406364 1.227394 1.379710 3.207196 4.445701 2.335137 4.912285 3.436422 5.521383 3.155441 4.390631 4.751646 5.647988 0.000000 3.673293 2.900089 1.444384 5.593064 6.867027 4.810731 7.377202 5.468497 7.821990 5.532121 6.798095 6.635571 7.722817 2.488615 0.000000 4.382905 3.517333 2.392210 5.904984 7.192607 5.447550 7.931450 5.439084 7.925617 6.403480 7.588688 6.389161 7.576729 3.251735 1.492464 0.000000 5.225424 3.851843 3.467437 6.373329 7.535917 6.086647 8.301256 5.864037 8.139438 7.021394 8.074636 6.634485 7.740756 3.987691 2.498527 1.337797 0.000000 5.241509 5.688439 7.301572 3.425603 2.170002 3.876524 1.087967 4.598742 2.702482 3.391339 2.142886 4.863518 4.092107 5.968984 8.416204 8.952394 9.254151 0.000000 2.553995 3.453091 3.637837 2.177882 3.430208 2.716076 4.606132 1.087578 3.875838 4.105482 4.874602 2.134019 3.385369 2.991472 4.706038 4.578128 5.124837 5.563282 0.000000 5.817370 6.223835 7.748734 3.425519 2.169967 4.598627 2.702452 3.876628 1.088054 4.863604 4.092070 3.391309 2.142977 6.489131 8.816259 8.947243 9.106565 2.497733 4.963458 0.000000 2.599913 3.465583 4.207616 3.418981 3.895432 2.159543 3.396029 4.606523 5.299762 1.086806 2.147018 5.835905 6.122589 3.232040 5.340247 6.417867 7.123260 4.280948 4.807763 5.933268 0.000000 4.515822 5.039211 6.406436 3.894994 3.415044 3.398668 2.153929 5.299314 4.600994 2.151522 1.086168 6.120115 5.831536 5.195070 7.498312 8.402968 8.884866 2.461326 5.945402 4.786401 2.470815 0.000000 4.890673 5.402987 5.984170 3.414906 3.894645 4.601192 5.299049 2.153950 3.398405 5.831698 6.120166 1.086150 2.151238 5.281734 6.859549 6.390105 6.581121 5.933900 2.448217 4.284756 6.751964 7.187526 0.000000 6.131252 6.528344 7.695342 3.894619 3.414847 5.299044 4.600893 3.398528 2.153825 6.120074 5.831416 2.151405 1.086071 6.670093 8.651220 8.388006 8.462840 4.786330 4.276760 2.461304 7.189586 6.746607 2.477924 0.000000 4.310523 3.867496 2.059694 6.439000 7.738807 5.545217 8.189265 6.338401 8.745790 6.177215 7.502044 7.541627 8.660234 3.308495 1.094347 2.131194 3.206570 9.241819 5.522281 9.747894 5.837445 8.139356 7.742158 9.602325 0.000000 3.979858 2.628086 2.081415 5.747565 6.894912 4.921628 7.266758 5.801475 7.889193 5.448941 6.629808 6.958853 7.917783 2.645349 1.095216 2.158714 2.652904 8.254524 5.196034 8.817961 5.205078 7.239722 7.280188 8.854054 1.777420 0.000000 2.389174 3.194374 1.015634 4.634256 6.000762 3.750381 6.534835 4.546600 7.022056 4.576049 5.935750 5.836028 6.953525 2.062560 2.123973 2.929211 4.162221 7.621366 3.731724 8.051100 4.406504 6.692418 6.126387 7.935849 2.318644 2.944804 0.000000 4.599861 4.222005 2.748377 6.105744 7.453311 5.737713 8.302171 5.458533 8.111731 6.814648 8.025414 6.342920 7.628989 3.723037 2.217071 1.087258 2.087805 9.342088 4.476281 9.170053 6.874626 8.895697 6.207966 8.398130 2.562651 3.117447 2.936679 0.000000 5.968819 4.706749 4.341355 6.892388 8.030180 6.785731 8.916359 6.194816 8.475342 7.820953 8.823903 6.777523 7.914049 4.833547 3.481373 2.106061 1.084607 9.843754 5.436412 9.438362 8.014753 9.686879 6.557182 8.527593 4.109456 3.733911 4.932565 2.405519 0.000000 5.441914 3.670067 3.785288 6.511248 7.562383 6.171223 8.199583 6.183905 8.209115 6.947568 7.925484 6.969840 7.945265 4.094794 2.755059 2.117447 1.084338 9.103586 5.588021 9.112479 7.010383 8.657043 7.034549 8.682196 3.513369 2.452058 4.634342 3.067129 1.859421 0.000000 0.8518540 0.2836876 0.2325536 -9.94305 -9.91009 -9.90979 -9.90650 -9.90193 -9.90072 -9.90033 -9.90003 -9.89971 -9.89926 -9.89922 -9.89368 -1.03559 -0.95189 -0.86628 -0.80495 -0.75306 -0.72648 -0.70374 -0.68160 -0.66184 -0.63657 -0.58360 -0.56462 -0.55972 -0.53897 -0.51694 -0.50483 -0.46776 -0.45096 -0.44848 -0.44341 -0.42803 -0.41282 -0.40130 -0.39966 -0.38445 -0.38082 -0.37176 -0.36601 -0.35256 -0.34509 -0.33916 -0.33416 -0.32069 -0.30165 -0.29928 -0.29030 -0.25830 -0.25127 -0.24281 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10.133799 6.466393 7.782124 9.470798 10.408350 4.139292 2.796672 2.142599 1.096673 9.855189 7.470961 11.008737 5.676638 8.058283 9.927897 11.459152 3.558058 2.452534 4.693307 3.114161 1.868459 0.000000 1.0430347 0.2211747 0.1899122 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= 193 193 193 194 194 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7247 LenP2D= 23773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.29D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.165512069233 -745.079130419402 0.086381649831 -745.375639443731 -0.296509024329 -745.357472397628 0.018167046104 -745.453631025467 -0.096158627839 -745.498798787907 -0.045167762441 -745.499332536362 -0.000533748454 -745.499790443864 -0.000457907503 -745.499817424840 -0.000026980976 -745.499823225112 -0.000005800271 -745.499890515396 -0.000067290285 -745.499890669166 -0.000000153769 -745.499890777827 -0.000000108662 -745.499890896854 -0.000000119026 -745.499890919275 -0.000000022422 -745.499890919753 -0.000000000478 -745.499890919814 -0.000000000061 -745.499890919802 0.000000000012 -745.499890919839 -0.000000000037 -745.499890920 19 7.428976208304e+02 -3.978124615428e+03 1.369721239421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69851409e-01 2.74571264e-02 -7.61834539e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030290446 0.005578918 -0.026768410 0.003796676 0.001542696 0.035404364 0.023777885 -0.012665353 -0.015784440 -0.012393728 0.006369023 -0.007063854 0.009787931 -0.004259041 0.004195883 0.031209793 -0.030731686 0.013836507 0.006475921 -0.021649880 0.006019798 -0.006193100 0.023479909 -0.005963247 0.010128806 0.021062215 0.001448061 -0.018445695 0.001599159 -0.009706055 0.022321326 0.001597976 0.008472618 -0.022824998 -0.000049907 -0.010133714 0.023765294 -0.003220366 0.010944180 -0.027705086 0.002682452 -0.016609642 -0.001923279 0.000648393 0.000841957 -0.008441991 0.002543060 0.000922906 -0.002658979 0.007656889 0.008507813 0.005321913 0.002042642 0.002253133 -0.004969455 -0.003471970 -0.001739453 0.004645203 -0.003246577 0.002484412 -0.005748311 -0.002571404 -0.001577565 0.001906183 -0.005442757 0.001670561 -0.002682925 0.005419285 -0.001873130 0.004057385 0.005041319 0.001111252 -0.006245200 -0.005688453 -0.002779233 -0.000532096 -0.000063412 0.005183479 0.003244682 -0.000984007 -0.004473831 0.001001700 0.001491505 -0.009231649 -0.001164227 0.007751497 0.002824677 0.000778815 -0.002462128 0.007582620 0.035404364 0.011715855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.517697632951 -745.517704130122 -0.000006497171 -745.517704101413 0.000000028710 -745.517704147553 -0.000000046140 -745.517704151115 -0.000000003562 -745.517704151913 -0.000000000797 -745.517704152034 -0.000000000121 -745.517704152045 -0.000000000011 -745.517704152 8 7.418109435954e+02 -3.898747471459e+03 1.330610450258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815328 -18.754361 -14.039820 -10.056674 -9.971963 -9.950533 -9.919515 -9.918070 -9.917002 -9.907301 -9.907025 -9.906654 -9.906368 -9.905619 -9.904302 -9.902403 -9.901060 -1.017199 -0.944340 -0.863800 -0.794164 -0.745922 -0.724247 -0.701621 -0.673310 -0.659671 -0.636963 -0.585065 -0.560007 -0.556564 -0.539587 -0.517075 -0.497194 -0.465107 -0.448676 -0.446336 -0.432351 -0.427387 -0.408928 -0.401111 -0.394695 -0.387726 -0.381417 -0.373584 -0.355641 -0.353870 -0.346993 -0.343864 -0.323587 -0.321129 -0.307401 -0.301343 -0.292752 -0.282547 -0.244238 -0.241891 -0.233628 -0.228994 -0.222180 -0.187404 -0.069061 -0.041396 -0.038799 -0.019762 0.005017 0.048318 0.051399 0.061761 0.101897 0.109776 0.110311 0.114933 0.119229 0.127520 0.133775 0.137337 0.143046 0.148852 0.155670 0.161587 0.163162 0.172534 0.181903 0.202575 0.209117 0.221762 0.223978 0.235501 0.240588 0.247171 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13227 0.85944 0.93981 0.88911 0.97693 1.22068 1.25411 0.18043 0.42902 0.46540 1.13251 0.85919 0.97386 0.85207 1.27381 1.03992 1.07310 0.42881 0.26928 0.36200 1.15911 0.83122 0.82270 0.69798 0.95220 1.03456 1.13549 0.09980 0.24438 0.38435 1.17431 0.81378 0.75006 0.49321 0.90391 0.88673 0.82815 -0.13572 0.02459 0.14524 1.17436 0.81384 0.75677 0.44019 0.90758 0.88671 0.81013 -0.30507 -0.02713 0.10818 1.17444 0.81386 0.77236 0.32376 0.75751 0.92019 0.85120 -0.08045 0.04956 0.15593 1.17436 0.81404 0.75094 0.55211 0.93777 0.87437 0.80770 0.20329 0.13231 0.21129 1.17437 0.81402 0.75285 0.53736 0.94821 0.86891 0.79696 0.16069 0.10576 0.20457 1.17438 0.81401 0.75293 0.55057 0.92474 0.88243 0.80474 0.15437 0.14108 0.22123 1.17433 0.81410 0.74937 0.55347 0.94853 0.88082 0.80588 0.08612 0.14090 0.19635 1.17440 0.81412 0.75313 0.54042 0.90804 0.89573 0.80288 -0.04391 0.16073 0.21977 1.17441 0.81414 0.75404 0.52829 0.90820 0.89284 0.80376 -0.03968 0.17599 0.22381 1.17441 0.81416 0.75474 0.52712 0.92171 0.88505 0.79851 0.08121 0.10080 0.18244 1.17453 0.81433 0.80030 0.13365 0.80603 0.84420 0.81269 0.10800 0.08988 0.12193 1.17430 0.81426 0.73352 0.67615 0.75826 0.95638 0.93241 0.05872 0.18549 0.17014 1.17451 0.81420 0.76410 0.42784 0.78943 0.91849 0.85975 0.17159 0.07620 0.02066 1.17448 0.81430 0.76004 0.57769 0.79091 0.93713 0.87263 0.23171 0.20703 0.17360 0.51559 0.24704 0.51495 0.23289 0.51578 0.24627 0.50549 0.19042 0.51568 0.25666 0.51628 0.25736 0.51608 0.25668 0.51189 0.25934 0.50790 0.24162 0.49075 0.18596 0.51482 0.26969 0.51251 0.26858 0.51124 0.26184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.347200 -0.264566 -0.361791 0.115743 0.434454 0.261645 -0.458181 -0.363705 -0.420495 -0.349878 -0.225311 -0.235809 -0.240130 0.294472 -0.459635 -0.016761 -0.539521 0.237371 0.252158 0.237946 0.304083 0.227661 0.226356 0.227236 0.228770 0.250479 0.323288 0.215497 0.218906 0.226918 0.00000 -4.37822106e-01 8.69689243e-01 -5.05242920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1128 2.2105 -1.2842 2.7882 -80.4580 -94.7610 -98.8116 -5.7351 4.9058 -6.0726 10.8855 -3.4174 -7.4681 -5.7351 4.9058 -6.0726 27.7504 -8.1928 -11.0135 13.1218 13.6400 2.7104 -12.6817 -4.9601 -9.9286 -14.2054 -5675.7663 -1027.7102 -539.0941 -212.0355 105.3244 -239.6869 166.3805 138.6967 228.7714 -1106.5671 -1043.0703 -234.5930 26.3682 35.0310 -95.7462 0 -745.5177042 8.743E-9 1.066E-5 8.0931122,-2.5407764,-5.5523358,-4.2639134,3.6473118,-4.5148546 C01 [X(C14H13N1O2)] -0.4378221 0.8696892 -0.5052429 @ 0.000047149 0.000008853 0.000022400 0.000017159 0.000019697 -0.000002018 0.000006913 0.000007285 0.000005680 0.000007667 -0.000005596 0.000004141 0.000004499 -0.000002599 0.000000586 -0.000028652 0.000013548 -0.000024666 -0.000000191 0.000005889 -0.000001099 -0.000002522 -0.000001379 -0.000003851 -0.000000299 0.000003257 -0.000003578 -0.000006533 0.000018810 -0.000004559 -0.000002708 -0.000005077 0.000005372 -0.000001567 -0.000000447 -0.000004816 0.000000104 -0.000001151 -0.000002813 -0.000046752 -0.000036787 0.000001592 -0.000003680 -0.000009293 0.000001744 -0.000000255 0.000003339 0.000002548 0.000005162 -0.000001717 0.000008664 0.000000285 0.000001755 0.000001562 -0.000002483 -0.000003097 -0.000001176 0.000000244 0.000001230 -0.000001981 0.000001404 -0.000003557 0.000006588 0.000002822 0.000003153 0.000003945 -0.000001172 -0.000002085 -0.000005234 -0.000000545 -0.000001169 -0.000005562 0.000006270 -0.000001527 0.000003759 -0.000005154 -0.000005990 0.000002118 0.000006130 -0.000007654 -0.000005334 -0.000004429 -0.000001353 -0.000004614 0.000001086 0.000002551 -0.000000079 0.000000046 0.000001111 0.000000682 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,11,9,7,8,10,15,5,4,6,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s16;s7;s8;s9;s10;s11;s12;s13;s15;s15;s3;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000134658 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,13,12,11,9,7,8,10,15,5,4,6,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s16;s7;s8;s9;s10;s11;s12;s13;s15;s15;s3;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8405.inp" -scrdir="/scratch/" chk=000134658-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 000134658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000022 0.109222 0.031601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.219565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.8083859665 196 460 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,11,9,7,8,10,15,5,4,6,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s16;s7;s8;s9;s10;s11;s12;s13;s15;s15;s3;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.394805 0.000000 2.251879 2.345842 0.000000 2.390111 4.396811 4.606665 0.000000 3.725757 5.409903 5.974873 1.448740 0.000000 1.423076 2.987326 3.623693 1.441576 2.477622 0.000000 4.251976 5.343096 6.446044 2.491001 1.434191 2.833142 0.000000 2.778553 5.126804 4.649491 1.433051 2.485152 2.524172 3.793766 0.000000 4.870507 6.765735 7.069675 2.480924 1.434607 3.785580 2.505729 2.836690 0.000000 2.502560 2.901401 4.363778 2.481685 2.861215 1.397666 2.462884 3.802282 4.295638 0.000000 3.780315 4.280642 5.773216 2.851270 2.452530 2.436033 1.394334 4.283994 3.773059 1.430029 0.000000 4.175893 6.515558 5.981363 2.459039 2.851757 3.793478 4.285836 1.397339 2.448552 4.940639 5.121039 0.000000 5.052648 7.232711 7.078425 2.851696 2.464258 4.292562 3.781224 2.454198 1.396186 5.143032 4.916782 1.430647 0.000000 1.425700 1.252923 1.375232 3.752182 4.987832 2.522798 5.255342 4.191516 6.223858 3.036310 4.461773 5.587260 6.474423 0.000000 3.664969 2.899750 1.476032 6.047843 7.383505 4.966872 7.739729 6.120924 8.521642 5.492659 6.922683 7.442486 8.552524 2.487291 0.000000 4.452320 3.662493 2.498696 6.750277 8.064237 5.702302 8.410851 6.792959 9.180765 6.192237 7.590427 8.075787 9.191385 3.361886 1.520962 0.000000 5.295616 4.001261 3.572160 7.545226 8.756152 6.380849 8.918362 7.769371 9.952763 6.617386 7.962455 9.080324 10.099421 4.092904 2.540249 1.355079 0.000000 5.347471 6.359447 7.539914 3.479828 2.187634 3.929055 1.095913 4.669581 2.733784 3.458419 2.169076 4.921222 4.124560 6.335979 8.822497 9.478001 9.942627 0.000000 2.412524 4.796948 3.866214 2.180172 3.470231 2.751124 4.667278 1.093058 3.929736 4.143308 4.918153 2.169126 3.450097 3.696549 5.307405 5.974489 7.048858 5.620640 0.000000 5.847372 7.587239 8.076003 3.469654 2.182723 4.657267 2.724896 3.933269 1.096590 4.925962 4.112556 3.447595 2.168466 7.154732 9.511801 10.163458 10.875015 2.493306 5.026305 0.000000 2.774424 2.191976 4.129543 3.468103 3.951287 2.163490 3.447543 4.685009 5.385722 1.090084 2.196603 5.911693 6.207777 2.755596 5.025649 5.704531 5.968360 4.356064 4.844331 5.999223 0.000000 4.669639 4.699381 6.489105 3.946409 3.448784 3.418301 2.163716 5.379233 4.665560 2.175769 1.095289 6.192779 5.896139 5.129225 7.506454 8.141449 8.360447 2.505095 5.994661 4.822165 2.507461 0.000000 4.818146 7.208871 6.345665 3.452170 3.947315 4.684369 5.381426 2.164081 3.435637 5.918216 6.192146 1.095604 2.189908 6.172051 7.760283 8.354560 9.444502 5.998877 2.502354 4.346864 6.839678 7.271047 0.000000 6.118238 8.324044 8.089958 3.947200 3.457906 5.388126 4.668823 3.440771 2.165817 6.213252 5.893211 2.191127 1.095564 7.543036 9.561674 10.180970 11.115131 4.828285 4.349187 2.503334 7.285515 6.823010 2.514990 0.000000 4.314499 3.831677 2.098880 6.633043 8.012038 5.671622 8.472884 6.533513 9.069218 6.311429 7.732295 7.786719 8.978376 3.302732 1.107155 2.170443 3.254065 9.561450 5.629812 10.090461 5.910104 8.360626 7.985683 9.944065 0.000000 3.949587 2.520096 2.091496 6.312705 7.549354 5.080980 7.716227 6.601620 8.785573 5.343786 6.751321 7.968150 8.970482 2.584449 1.102796 2.162379 2.656475 8.768573 5.904915 9.717622 4.698697 7.199677 8.395794 10.016249 1.788215 0.000000 2.313517 3.221347 1.020213 4.421866 5.856537 3.731360 6.543495 4.156623 6.793532 4.735022 6.075671 5.395651 6.610215 2.058619 2.179584 3.002161 4.232590 7.635506 3.228418 7.848806 4.717869 6.908555 5.618854 7.563145 2.439791 3.001145 0.000000 4.691276 4.415080 2.857906 6.852197 8.205513 5.984944 8.705364 6.692346 9.203437 6.656849 8.026919 7.879140 9.068358 3.867545 2.236613 1.100514 2.128605 9.774805 5.802262 10.218088 6.318075 8.671438 8.035452 9.999505 2.600089 3.126965 2.998493 0.000000 6.084562 4.917183 4.479168 8.229711 9.412775 7.126365 9.582562 8.414937 10.569933 7.363271 8.657445 9.676704 10.691277 4.988658 3.541456 2.143481 1.095888 10.583098 7.699341 11.479907 6.743798 9.039920 10.005422 11.679975 4.179189 3.750215 5.026807 2.477216 0.000000 5.468884 3.733241 3.860511 7.719766 8.854648 6.437555 8.859604 8.112176 10.133799 6.466394 7.782124 9.470798 10.408350 4.139292 2.796672 2.142600 1.096673 9.855189 7.470961 11.008737 5.676639 8.058283 9.927898 11.459153 3.558059 2.452534 4.693307 3.114161 1.868459 0.000000 C14H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,11,9,7,8,10,15,5,4,6,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s5;s6;s7s10;s8;s9s12;s1s2s3;s3;s15;s16;s7;s8;s9;s10;s11;s12;s13;s15;s15;s3;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0430346 0.2211747 0.1899122 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7247 LenP2D= 23773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.29D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.204364621278 -745.077087351036 0.127277270241 -745.389433216943 -0.312345865907 -745.372001508190 0.017431708753 -745.467164986059 -0.095163477869 -745.515912607530 -0.048747621471 -745.517106563743 -0.001193956213 -745.517572741158 -0.000466177415 -745.517618734819 -0.000045993662 -745.517628917653 -0.000010182834 -745.517635325379 -0.000006407726 -745.517635116329 0.000000209050 -745.517635671115 -0.000000554786 -745.517635795692 -0.000000124577 -745.517635856143 -0.000000060450 -745.517635857781 -0.000000001638 -745.517635857884 -0.000000000103 -745.517635857912 -0.000000000028 -745.517635857912 0.000000000000 -745.517635858 19 7.418113886049e+02 -3.898748577374e+03 1.330611166944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202057. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 5.14D+02 1.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.39D+02 2.14D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 7.82D-01 7.77D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.95D-04 1.95D-03. 66 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 4.17D-08 2.75D-05. 11 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 5.15D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.58D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.572 16.106 193.328 -3.079 4.388 82.353 394.133 46.045 443.494 -14.232 15.916 126.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1635.500S 2017-07-12T19:07:52.000+02:00 -18.81533 -18.75436 -14.03982 -10.05667 -9.97195 -9.95053 -9.91950 -9.91805 -9.91698 -9.90729 -9.90702 -9.90664 -9.90636 -9.90561 -9.90428 -9.90239 -9.90105 -1.01720 -0.94434 -0.86380 -0.79416 -0.74592 -0.72424 -0.70162 -0.67330 -0.65967 -0.63696 -0.58506 -0.56000 -0.55656 -0.53958 -0.51707 -0.49719 -0.46510 -0.44867 -0.44633 -0.43235 -0.42738 -0.40893 -0.40111 -0.39469 -0.38772 -0.38141 -0.37358 -0.35563 -0.35386 -0.34699 -0.34386 -0.32358 -0.32113 -0.30740 -0.30134 -0.29275 -0.28254 -0.24422 -0.24189 -0.23362 -0.22899 -0.22217 -0.18740 -0.06906 -0.04139 -0.03879 -0.01976 0.00502 0.04832 0.05140 0.06176 0.10190 0.10978 0.11032 0.11494 0.11923 0.12752 0.13378 0.13733 0.14305 0.14886 0.15568 0.16160 0.16316 0.17254 0.18192 0.20258 0.20912 0.22178 0.22402 0.23553 0.24061 0.24721 0.26176 0.26372 0.26515 0.27049 0.27669 0.29374 0.29670 0.30261 0.31004 0.31494 0.32989 0.33238 0.33580 0.34173 0.34451 0.35061 0.35673 0.36337 0.37005 0.37296 0.37918 0.38175 0.39272 0.39741 0.39930 0.41102 0.41215 0.42221 0.42249 0.42769 0.43850 0.45901 0.46030 0.47141 0.48942 0.49516 0.51047 0.52779 0.55654 0.56018 0.56592 0.58367 0.59530 0.60031 0.60992 0.62980 0.63438 0.64622 0.67686 0.69091 0.71733 0.73245 0.74747 0.76565 0.78195 0.80151 0.81227 0.81902 0.85245 0.86338 0.89214 0.89597 0.92071 0.93810 0.96093 0.98548 0.98987 1.01055 1.02410 1.03310 1.04590 1.05379 1.06927 1.13197 1.13625 1.16191 1.17051 1.20208 1.21482 1.23881 1.29799 1.32231 1.34373 1.35729 1.40708 1.46201 1.47594 1.69307 1.71909 22.25704 22.36353 22.39144 22.47562 22.56312 22.57256 22.57402 22.61040 22.65797 22.66781 22.69067 22.72026 22.76324 22.79167 31.47195 41.51998 41.53125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.347215 -0.264547 -0.361744 0.115866 0.434470 0.261795 -0.458269 -0.363774 -0.420522 -0.350003 -0.225332 -0.235770 -0.240160 0.294435 -0.459655 -0.016662 -0.539541 0.237384 0.252197 0.237961 0.304095 0.227652 0.226347 0.227245 0.228766 0.250480 0.323248 0.215483 0.218888 0.226883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.347215 -0.264547 -0.038496 0.115866 0.434470 0.261795 -0.220885 -0.111578 -0.182561 -0.045909 0.002320 -0.009423 -0.012915 0.294435 0.019591 0.198821 -0.093770 0.00000 3.19671698e-01 -1.04928744e+00 -8.43192590e-03 2.31572075e+02 1.61055354e+01 1.93328272e+02 -3.07905094e+00 4.38839251e+00 8.23530435e+01 -13.2441 -8.2253 -6.1905 -2.5647 -0.0007 -0.0007 -0.0006 25.5814 36.3826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9236 25.5463 36.3331 57.1961 90.1446 110.2595 147.8948 175.5246 216.0257 261.0565 267.4599 316.4499 354.4126 417.2337 417.8413 418.7048 469.1454 508.0651 509.9054 539.9713 568.1421 600.0212 636.2901 653.3533 672.5223 688.2920 727.7528 748.3977 783.5370 785.3549 815.1136 822.2229 882.5907 891.0844 913.9148 922.6925 958.9591 966.8740 969.8276 984.8969 994.1771 998.6368 1016.1563 1030.3320 1067.3064 1102.5256 1144.0114 1146.8210 1169.0553 1174.8021 1187.7389 1223.9326 1236.8938 1261.8711 1264.1904 1289.9646 1343.6539 1373.9577 1403.1817 1422.2666 1429.2466 1439.1270 1447.4567 1451.0501 1478.4336 1514.4720 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