Gaussian 09 GINC-KIMIK2035 CBGUSER 000289428 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:16,11,12,17,18,9,10,13,14,4,5,7,15,6,8,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:35OONCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;s2;s6;s6;s7s9;s7s10;s8;s8;s3;s7;s13s15;s14s15;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17444.inp" -scrdir="/scratch/" chk=000289428.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289428 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 16 16 14 12 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 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 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 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 0 1 1 1 1 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 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 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 16 17 18 4 6 5 8 15 34 35 5 19 20 21 22 9 10 11 12 16 13 14 11 23 12 24 25 26 17 27 18 28 17 18 29 30 31 32 33 1.4574 1.3814 1.4564 1.3845 1.4263 1.0115 1.0115 1.528 1.1082 1.1017 1.1083 1.1017 1.397 1.4109 1.3991 1.4105 1.4946 1.3971 1.4108 1.4009 1.0841 1.3885 1.0873 1.0894 1.0896 1.3982 1.0855 1.387 1.0885 1.4061 1.4157 1.0991 1.0974 1.0993 1.0879 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 5 15 15 34 1 1 1 5 5 19 2 2 2 4 4 21 1 1 9 11 11 12 2 2 13 6 6 11 6 6 12 7 7 9 7 7 10 8 8 17 8 8 18 3 3 17 7 7 7 29 29 30 13 13 15 14 14 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 6 8 34 35 35 5 19 20 19 20 20 4 21 22 21 22 22 9 10 10 12 16 16 13 14 14 11 23 23 12 24 24 9 25 25 10 26 26 17 27 27 18 28 28 17 18 18 29 30 31 30 31 31 15 32 32 15 33 33 117.8501 117.6504 114.7631 114.7558 110.5829 102.6553 109.6979 108.7566 111.2008 113.3534 110.8192 102.6476 109.7964 108.7675 111.1713 113.2924 110.8158 125.6415 112.5191 121.8389 119.4373 120.9417 119.621 125.7677 112.444 121.786 118.3949 121.937 119.6678 118.6278 119.5225 121.8496 120.9698 120.0445 118.9857 120.7313 119.6221 119.6466 118.7901 121.7662 119.4432 119.0404 119.3834 121.5759 120.1361 119.68 120.0156 111.2942 112.7014 111.1957 107.0044 107.3619 106.9946 120.3135 119.3622 120.3195 120.0541 119.8648 120.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 6 4 4 8 8 8 5 5 34 34 35 35 1 1 1 19 19 19 20 20 20 1 1 10 10 1 1 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 2 2 14 14 2 2 13 13 6 6 23 23 6 6 24 24 8 8 27 27 8 8 28 28 3 3 18 18 3 3 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 4 4 6 6 5 5 5 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 19 20 9 10 4 21 22 13 14 17 18 17 18 2 21 22 2 21 22 2 21 22 11 23 11 23 12 24 12 24 9 25 9 25 10 26 10 26 29 30 31 29 30 31 17 27 17 27 18 28 18 28 7 25 7 25 7 26 7 26 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33 -176.2025 -57.9039 63.4457 -0.7221 179.5119 -175.1226 -56.818 64.595 -2.9619 177.5879 -27.1863 157.5277 -156.9076 27.8063 132.9637 15.6326 -109.9332 15.7295 -101.6016 132.8326 -109.9126 132.7563 7.1905 -179.7448 0.4536 0.0007 -179.8009 179.7618 -0.3758 -0.0144 179.848 -0.0612 179.9079 -179.9681 0.0011 0.047 -179.9019 179.9551 0.0061 -121.3566 -1.1389 118.9963 58.7367 178.9545 -60.9104 -179.2299 1.0258 0.1723 -179.572 179.2718 -0.9255 -0.2034 179.5993 0.0375 -179.932 179.8438 -0.1257 -0.0097 179.9392 -179.8688 0.0801 -0.0904 -179.2983 179.66 0.4521 0.1505 179.2752 -179.6477 -0.5229 -175.2276 3.9727 0.0426 179.2429 175.2182 -3.9047 -0.0736 -179.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8121 LenP2D= 26039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.31D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00382 0.00838 0.00936 0.01029 0.01345 0.01539 0.01729 0.01908 0.01942 0.01989 0.02000 0.02012 0.02026 0.02056 0.02062 0.02082 0.02088 0.02091 0.02093 0.02095 0.02101 0.02114 0.02148 0.02151 0.02159 0.05575 0.05675 0.05873 0.05980 0.07174 0.07205 0.10709 0.10829 0.13186 0.13355 0.15673 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16024 0.16121 0.16177 0.21855 0.21963 0.22000 0.22768 0.22978 0.23205 0.23604 0.24098 0.24977 0.25000 0.25002 0.25047 0.25977 0.28603 0.32422 0.32778 0.32823 0.33286 0.33493 0.33510 0.33767 0.33831 0.34020 0.34860 0.34898 0.35001 0.35021 0.35060 0.35184 0.35396 0.35683 0.37307 0.39274 0.39914 0.41214 0.41308 0.41485 0.43313 0.44374 0.44630 0.44685 0.45205 0.45556 0.45720 0.45808 0.47175 0.48307 0.48899 0.49778 0.54115 RFO step: Lambda=-7.48857279D-07. 1 2 3 0.00194359 0.00000741 0.00000000 0.00001183 0.00001138 0.00001138 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 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.77431 2.66011 2.76701 2.67451 2.64746 1.91791 1.91789 2.88670 2.09352 2.09371 2.09481 2.09501 2.67291 2.67788 2.67258 2.68903 2.87140 2.67265 2.67425 2.67579 2.06764 2.65760 2.06851 2.07283 2.07339 2.67037 2.06810 2.65619 2.06877 2.68547 2.69632 2.09118 2.08596 2.09148 2.07298 2.07301 2.04878 2.04128 2.10942 2.10792 2.06555 1.84030 1.93314 1.93311 1.92728 1.92576 1.90389 1.83828 1.93603 1.93667 1.92634 1.92469 1.90152 2.17394 2.01570 2.09355 2.05342 2.12235 2.10742 2.17721 2.01932 2.08666 2.08191 2.11743 2.08384 2.09072 2.07176 2.12070 2.12626 2.08323 2.07369 2.12050 2.08342 2.07926 2.09372 2.11601 2.07346 2.10167 2.07164 2.10987 2.11527 2.10553 2.06238 1.94542 1.94509 1.94513 1.87848 1.86806 1.87791 2.11326 2.08076 2.08916 2.10868 2.08538 2.08912 -3.13778 -1.05272 1.06217 -0.00617 3.13676 -3.14018 -1.05590 1.06035 -0.00324 3.13815 0.01151 -3.13177 3.12711 -0.01618 -3.13812 1.05435 -1.04752 1.05612 -1.03460 -3.13647 -1.05002 -3.14073 1.04058 -3.14036 0.00034 -0.00015 3.14055 3.14018 -0.00088 -0.00015 -3.14121 0.00013 -3.14114 -3.14036 0.00155 -0.00044 3.14123 3.14006 -0.00146 -2.11923 -0.02013 2.07806 1.02349 3.12260 -1.06240 3.14126 0.00016 -0.00013 -3.14122 3.14156 0.00005 -0.00023 3.14145 0.00016 3.14143 -3.14055 0.00072 0.00045 -3.14121 3.14150 -0.00017 0.00045 -3.14143 3.14155 -0.00033 0.00027 -3.14092 -3.14141 0.00058 3.13954 -0.00176 -0.00040 3.14148 -3.13991 0.00128 0.00005 3.14123 -0.00003 0.00012 -0.00009 0.00022 0.00012 0.00002 0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00014 0.00004 -0.00016 -0.00003 -0.00004 -0.00016 -0.00011 -0.00006 0.00007 -0.00003 -0.00002 -0.00003 -0.00013 -0.00005 0.00005 -0.00003 0.00008 -0.00007 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00010 0.00007 0.00003 0.00004 -0.00007 -0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00011 0.00009 0.00000 -0.00005 0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00009 -0.00007 -0.00003 0.00011 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00005 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00005 0.00006 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00033 -0.00017 0.00058 -0.00056 -0.00006 -0.00006 -0.00022 0.00008 -0.00003 0.00012 0.00000 -0.00007 -0.00030 0.00013 -0.00035 0.00009 -0.00011 -0.00032 -0.00020 -0.00011 0.00018 -0.00009 -0.00005 -0.00007 -0.00037 -0.00010 -0.00001 -0.00008 0.00024 -0.00014 -0.00016 -0.00018 -0.00016 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-0.00011 0.00020 -0.00025 -0.00053 -0.00007 -0.00035 0.00101 0.00070 0.00036 0.00006 -0.00067 -0.00039 -0.00003 0.00025 2.77418 2.66054 2.76664 2.67522 2.64743 1.91791 1.91792 2.88676 2.09361 2.09364 2.09493 2.09499 2.67301 2.67741 2.67276 2.68858 2.87136 2.67263 2.67371 2.67544 2.06747 2.65783 2.06844 2.07281 2.07332 2.66998 2.06796 2.65635 2.06870 2.68579 2.69617 2.09108 2.08581 2.09137 2.07303 2.07300 2.04894 2.04125 2.10968 2.10821 2.06522 1.84022 1.93333 1.93292 1.92677 1.92650 1.90374 1.83820 1.93631 1.93665 1.92585 1.92534 1.90120 2.17399 2.01545 2.09374 2.05348 2.12173 2.10797 2.17720 2.01918 2.08681 2.08171 2.11763 2.08384 2.09069 2.07226 2.12023 2.12633 2.08309 2.07376 2.12041 2.08391 2.07887 2.09350 2.11635 2.07333 2.10163 2.07238 2.10917 2.11515 2.10615 2.06189 1.94525 1.94483 1.94511 1.87863 1.86818 1.87812 2.11366 2.08072 2.08881 2.10888 2.08495 2.08935 -3.14044 -1.05592 1.05878 -0.00334 3.13945 -3.13924 -1.05543 1.06058 -0.00447 3.13733 0.00621 -3.13641 3.13387 -0.00875 -3.14078 1.05166 -1.04991 1.05354 -1.03720 -3.13877 -1.05256 3.13988 1.03831 -3.14032 0.00050 0.00002 3.14084 3.14034 -0.00079 -0.00012 -3.14125 0.00012 -3.14123 -3.14050 0.00134 -0.00021 3.14131 3.14041 -0.00125 -2.11882 -0.01981 2.07845 1.02378 3.12279 -1.06214 -3.14136 0.00041 0.00002 -3.14140 3.14136 -0.00033 -0.00003 3.14146 -0.00002 3.14133 -3.14086 0.00049 0.00022 -3.14131 3.14133 -0.00019 0.00002 -3.14155 3.14144 -0.00013 0.00002 -3.14145 -3.14148 0.00024 3.14055 -0.00106 -0.00004 3.14153 -3.14057 0.00090 0.00002 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000046 0.008150 0.001944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.085663e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 16 17 18 4 6 5 8 15 34 35 5 19 20 21 22 9 10 11 12 16 13 14 11 23 12 24 25 26 17 27 18 28 17 18 29 30 31 32 33 1.4681 1.4077 1.4642 1.4153 1.401 1.0149 1.0149 1.5276 1.1078 1.1079 1.1085 1.1086 1.4144 1.4171 1.4143 1.423 1.5195 1.4143 1.4152 1.416 1.0942 1.4063 1.0946 1.0969 1.0972 1.4131 1.0944 1.4056 1.0947 1.4211 1.4268 1.1066 1.1038 1.1068 1.097 1.097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 5 15 15 34 1 1 1 5 5 19 2 2 2 4 4 21 1 1 9 11 11 12 2 2 13 6 6 11 6 6 12 7 7 9 7 7 10 8 8 17 8 8 18 3 3 17 7 7 7 29 29 30 13 13 15 14 14 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 6 8 34 35 35 5 19 20 19 20 20 4 21 22 21 22 22 9 10 10 12 16 16 13 14 14 11 23 23 12 24 24 9 25 25 10 26 26 17 27 27 18 28 28 17 18 18 29 30 31 30 31 31 15 32 32 15 33 33 117.3862 116.9566 120.8611 120.7751 118.3476 105.4412 110.7606 110.7591 110.4252 110.3377 109.0848 105.3256 110.9265 110.963 110.3713 110.2767 108.9489 124.5573 115.4913 119.9514 117.6522 121.6016 120.7461 124.7448 115.6986 119.5566 119.2849 121.3195 119.3955 119.7896 118.703 121.5074 121.8259 119.3606 118.8135 121.496 119.3711 119.1329 119.9611 121.2386 118.8004 120.417 118.6963 120.8866 121.1959 120.6382 118.1658 111.4641 111.4456 111.4475 107.6288 107.0322 107.5965 121.081 119.2188 119.7002 120.8185 119.4837 119.6978 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 6 4 4 8 8 8 5 5 34 34 35 35 1 1 1 19 19 19 20 20 20 1 1 10 10 1 1 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 2 2 14 14 2 2 13 13 6 6 23 23 6 6 24 24 8 8 27 27 8 8 28 28 3 3 18 18 3 3 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 4 4 6 6 5 5 5 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 19 20 9 10 4 21 22 13 14 17 18 17 18 2 21 22 2 21 22 2 21 22 11 23 11 23 12 24 12 24 9 25 9 25 10 26 10 26 29 30 31 29 30 31 17 27 17 27 18 28 18 28 7 25 7 25 7 26 7 26 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 -179.7818 -60.3162 60.8577 -0.3533 179.7229 -179.9193 -60.4984 60.7535 -0.1858 179.8027 0.6593 -179.4374 179.17 -0.9268 -179.8012 60.4096 -60.0186 60.5111 -59.278 -179.7063 -60.1615 180.0493 59.6211 -179.9292 0.0194 -0.0086 179.94 179.919 -0.0504 -0.0086 -179.978 0.0074 -179.9741 -179.9295 0.0889 -0.0252 179.979 179.9124 -0.0835 -121.423 -1.1532 119.0641 58.6419 178.9117 -60.8709 -180.0192 0.0094 -0.0072 -179.9786 179.9979 0.0028 -0.013 179.9919 0.0091 179.9908 -179.9405 0.0412 0.026 -179.9781 179.9945 -0.0096 0.0255 -179.9909 179.9976 -0.0188 0.0153 -179.9617 -179.9897 0.0334 179.8826 -0.101 -0.023 179.9935 -179.9035 0.0734 0.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,11,12,17,18,9,10,13,14,4,5,7,15,6,8,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:35OONCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;s2;s6;s6;s7s9;s7s10;s8;s8;s3;s7;s13s15;s14s15;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.389385 0.000000 8.569845 5.581733 0.000000 1.457364 2.330315 7.831012 0.000000 2.331214 1.456358 6.485981 1.528034 0.000000 1.381443 4.552616 9.847943 2.431733 3.645569 0.000000 4.160601 7.208937 12.515988 5.090527 6.417012 2.785371 0.000000 4.547569 1.384469 4.204701 3.645834 2.430874 5.790861 8.480004 0.000000 2.471704 5.025341 10.529334 2.880458 4.356462 1.397046 2.436638 6.371938 0.000000 2.322080 5.627882 10.605553 3.673082 4.627827 1.410919 2.432877 6.740145 2.453994 0.000000 3.711168 6.397302 11.866039 4.278818 5.739345 2.403254 1.399113 7.736327 1.400892 2.807744 0.000000 3.607155 6.866644 11.922680 4.834439 5.936628 2.407445 1.410479 8.029434 2.813334 1.388483 2.426256 0.000000 5.026496 2.475854 3.734052 4.358405 2.881873 6.374722 9.135511 1.397118 7.159016 7.151443 8.526802 8.510401 0.000000 5.615333 2.323441 3.724852 4.627061 3.671513 6.734942 9.287942 1.410768 7.144574 7.739016 8.461073 8.954013 2.453295 0.000000 7.195807 4.158795 1.426290 6.412549 5.086034 8.471041 11.151690 2.780810 9.125068 9.283017 10.471748 10.598007 2.432461 2.427877 0.000000 5.653863 8.669717 13.966464 6.562929 7.908951 4.279875 1.494553 9.945982 3.809015 3.792883 2.518233 2.511369 10.621914 10.707825 12.609139 0.000000 6.392705 3.716066 2.454640 5.739498 4.277856 7.734216 10.478018 2.405944 8.523710 8.461805 9.884243 9.821159 1.398222 2.813749 1.406120 11.957664 0.000000 6.855908 3.610611 2.457250 5.937404 4.836620 8.024253 10.601728 2.411146 8.502669 8.954076 9.818622 10.198163 2.820085 1.386974 1.415685 12.024615 2.443952 0.000000 2.107340 2.304875 7.829257 1.108237 2.188124 2.712586 5.099494 3.670068 2.813400 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6.078468 4.901556 8.513076 11.226202 2.447961 8.847441 9.655069 10.240489 10.931917 2.824504 1.405595 1.426829 12.698574 2.443265 0.000000 2.129709 2.631387 8.176343 1.107842 2.177609 2.764880 5.191185 3.977214 2.856656 4.083799 4.209070 5.109499 4.801776 4.858713 6.785648 6.626207 6.163587 6.203146 0.000000 2.129767 2.627161 8.174266 1.107941 2.176571 2.768757 5.196570 3.974266 2.859574 4.089063 4.213143 5.115264 4.799434 4.856155 6.783791 6.632280 6.161771 6.201025 1.804856 0.000000 2.634410 2.128924 6.507755 2.177441 1.108528 3.973111 6.782276 2.763290 4.798119 4.849189 6.159407 6.192497 2.856592 4.082008 5.186778 8.290334 4.204503 5.113043 2.519083 3.098644 0.000000 2.629722 2.129456 6.511132 2.176313 1.108630 3.971105 6.781607 2.765730 4.796508 4.847814 6.158457 6.191613 2.858194 4.085810 5.190554 8.290376 4.207224 5.117261 3.098575 2.518629 1.804448 0.000000 2.790721 4.605255 10.269920 2.585334 4.104726 2.192432 3.453590 6.019964 1.094151 3.452011 2.173250 3.915911 6.898677 6.783287 8.870044 4.734132 8.280661 8.179137 2.364091 2.363379 4.646098 4.643842 0.000000 2.567453 6.135461 10.968147 4.031917 4.746584 2.167071 3.466411 7.177500 3.434250 1.094609 3.909038 2.187454 7.221392 8.474979 9.675437 4.744493 8.543597 9.621035 4.515849 4.520830 4.689414 4.687805 4.347472 0.000000 4.659266 7.083873 12.749516 4.951509 6.475448 3.430477 2.173602 8.497421 2.169163 3.911423 1.096894 3.426032 9.327238 9.252447 11.349154 2.769029 10.723257 10.652184 4.724638 4.727801 6.909455 6.908592 2.481687 5.005820 0.000000 4.552558 8.184057 13.345242 5.859019 6.924599 3.432449 2.181784 9.377344 3.919108 2.164259 3.424962 1.097191 9.595452 10.577988 12.015366 2.760168 10.955289 11.819315 6.110749 6.116822 6.964880 6.964143 5.013097 2.512670 4.337930 0.000000 4.606252 2.797707 4.620908 4.104575 2.585704 6.013568 8.863761 2.191654 6.894780 6.767932 8.275723 8.164010 1.094393 3.446261 3.447538 10.381691 2.164397 3.918689 4.647365 4.645199 2.363174 2.362529 6.688236 6.403185 9.026057 8.845432 0.000000 6.146877 2.573887 4.633971 4.755482 4.033389 7.191270 9.698478 2.165391 7.240517 8.484769 8.572307 9.630096 3.429289 1.094748 3.459600 11.105845 3.912732 2.180367 4.703920 4.701252 4.517416 4.521254 6.426204 8.679581 8.840689 10.612172 4.344077 0.000000 6.255315 9.566477 15.070075 7.211101 8.558177 4.886212 2.182648 10.901804 4.526063 4.212179 3.303016 2.877134 11.399384 11.913138 13.690810 1.106604 12.802303 13.255381 7.327423 7.114088 8.847778 8.666830 5.419599 4.981061 3.551387 2.808410 10.815289 11.714427 0.000000 6.289227 9.250079 14.888463 6.966804 8.435889 4.890500 2.180313 10.644062 4.084268 4.648040 2.670131 3.476941 11.324527 11.513726 13.489711 1.103843 12.736873 12.898982 6.840660 6.840967 8.749311 8.745338 4.751816 5.622471 2.415776 3.830973 10.874776 11.176515 1.784071 0.000000 6.255016 9.556248 15.061363 7.202993 8.552327 4.885022 2.182560 10.892312 4.515554 4.221388 3.289566 2.891626 11.394139 11.899888 13.681712 1.106761 12.796767 13.242703 7.093527 7.325256 8.661089 8.846825 5.404698 4.995354 3.529762 2.835770 10.813628 11.698080 1.779598 1.783831 0.000000 7.079793 4.671159 2.701440 6.473997 4.949412 8.486316 11.338071 3.436963 9.322008 9.228631 10.717282 10.629082 2.171081 3.915035 2.183485 12.856461 1.096976 3.441936 6.911955 6.910429 4.720130 4.722237 9.027649 8.806119 11.424681 11.279634 2.475818 5.009606 13.284515 13.334791 13.281738 0.000000 8.193442 4.563339 2.696112 6.931508 5.861888 9.386052 12.031464 3.437746 9.609064 10.580869 10.976990 11.821796 3.921454 2.167228 2.188634 13.477966 3.441010 1.096989 6.976600 6.974472 6.114364 6.118812 8.863125 10.605057 11.307618 12.741721 5.015672 2.507534 14.056246 13.611792 14.041356 4.354979 0.000000 9.258893 6.266034 1.014914 8.424286 6.961602 10.643724 13.488976 4.855985 11.312839 11.517429 12.727912 12.900268 4.085085 4.567399 2.109859 15.005866 2.679909 3.379472 8.729366 8.729232 6.844876 6.850136 10.855674 11.183028 13.321788 13.617984 4.779984 5.527375 15.475980 15.387868 15.468505 2.491879 3.708020 0.000000 9.612312 6.227228 1.014906 8.561449 7.232751 10.934457 13.719556 4.849824 11.400901 11.966525 12.808416 13.301702 4.572355 4.068996 2.108982 15.214749 3.378462 2.671239 8.742119 8.742672 7.266008 7.272969 10.793602 11.784371 13.273896 14.117298 5.514066 4.792148 15.738911 15.476719 15.726696 3.712719 2.478407 1.743058 0.000000 2.2986942 0.1027315 0.0985239 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= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 7964 LenP2D= 25553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.634205596822 -785.739462224783 -0.105256627960 -785.908918630857 -0.169456406074 -785.914050536817 -0.005131905960 -785.931379203344 -0.017328666527 -785.932036899249 -0.000657695905 -785.932049432383 -0.000012533135 -785.932059519708 -0.000010087324 -785.931930391304 0.000129128404 -785.931930452993 -0.000000061689 -785.931930641980 -0.000000188987 -785.931930726968 -0.000000084988 -785.931930735494 -0.000000008526 -785.931930735651 -0.000000000157 -785.931930735748 -0.000000000096 -785.931930735724 0.000000000023 -785.931930736 16 7.827838883631e+02 -4.148640178990e+03 1.421415989570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.24855181e-01 -7.78982904e-02 6.64797430e-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 31 32 33 34 35 8 8 7 6 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 1 1 1 1 -0.006617110 0.004021225 0.000764044 0.008724007 -0.003841987 0.000990232 0.007404462 -0.004146487 0.008603148 0.002812562 0.012342392 -0.001732051 -0.003469956 -0.013398360 -0.001594908 -0.000795606 0.012865462 -0.003012321 0.006564075 -0.002404106 -0.000743345 0.000336273 -0.013502109 -0.002821542 -0.003172392 -0.003876028 0.002076573 0.001086045 -0.001096743 -0.000032101 0.001633588 -0.003804482 0.000875123 0.003449134 0.003144342 -0.002163702 0.003437576 0.003295406 0.002358358 0.000141661 0.001696259 0.001183523 -0.016494166 0.004597748 -0.008797470 0.010674246 -0.001993256 -0.002258776 -0.003947021 0.001904731 -0.000468782 -0.006335804 -0.000228452 -0.002078796 -0.004154650 0.000481503 0.002634140 -0.000851912 -0.003881317 0.003777909 0.004015914 -0.000182339 0.002489638 0.001048734 0.004258899 0.003891409 -0.004411886 -0.004240738 0.003009458 -0.003229471 0.003173115 -0.000193151 0.002826264 -0.003696544 0.000607406 0.003261158 0.003111278 -0.002029743 0.003537180 0.003730475 0.002681994 0.002472002 -0.002522421 0.000056417 0.003647060 0.003523078 0.001329366 0.000133372 -0.004259246 0.001534313 0.002061069 0.001137210 -0.004652033 -0.003180715 0.004820388 0.000554974 -0.003792667 -0.003381418 -0.002509760 -0.003467278 0.011875753 0.001716040 -0.005345748 -0.009523227 -0.006045585 0.016494166 0.004840939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.946826181945 -785.947232545940 -0.000406363994 -785.947232039606 0.000000506334 -785.947236232114 -0.000004192508 -785.947121547532 0.000114684582 -785.947121374984 0.000000172548 -785.947121757193 -0.000000382209 -785.947121792310 -0.000000035117 -785.947121802654 -0.000000010343 -785.947121802867 -0.000000000213 -785.947121802893 -0.000000000027 -785.947121802908 -0.000000000014 -785.947121803 12 7.819708130442e+02 -4.108140851046e+03 1.401666698715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V -18.789026 -18.781931 -14.000088 -9.958637 -9.954178 -9.952074 -9.947080 -9.942052 -9.906695 -9.901691 -9.901141 -9.900224 -9.899507 -9.898660 -9.896976 -9.896455 -9.896171 -9.887923 -0.966738 -0.955753 -0.831927 -0.772754 -0.755437 -0.711405 -0.682257 -0.672881 -0.670215 -0.643850 -0.608466 -0.579875 -0.554245 -0.542360 -0.528765 -0.517554 -0.487850 -0.471353 -0.469324 -0.446734 -0.444730 -0.424140 -0.410080 -0.400180 -0.392473 -0.385172 -0.377193 -0.370664 -0.370164 -0.366305 -0.358358 -0.344634 -0.337176 -0.335751 -0.320772 -0.313394 -0.309147 -0.302310 -0.291348 -0.278998 -0.275058 -0.264173 -0.229199 -0.222025 -0.218294 -0.185059 -0.153409 -0.034105 -0.030648 -0.019211 -0.000627 0.030358 0.062089 0.084701 0.086659 0.096971 0.103850 0.105765 0.110643 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85938 0.94227 0.90878 0.97217 1.14367 1.31752 0.18680 0.34618 0.46965 1.13231 0.85939 0.94140 0.91026 0.96877 1.13745 1.32707 0.19177 0.34160 0.47252 1.15901 0.83145 0.80801 0.75493 0.94443 0.97556 1.23818 0.19594 0.21420 0.58213 1.17439 0.81409 0.74484 0.63628 0.79270 0.82185 0.97779 0.05400 0.10274 0.20113 1.17438 0.81409 0.74409 0.63454 0.79332 0.82430 0.97666 0.05112 0.10259 0.19913 1.17446 0.81406 0.77623 0.30015 0.76515 0.95124 0.81508 -0.06256 -0.08583 0.20036 1.17440 0.81409 0.75571 0.38528 0.89668 0.90912 0.77250 -0.11804 -0.24292 0.21202 1.17441 0.81412 0.77069 0.29036 0.75875 0.94205 0.84342 -0.05983 -0.08597 0.20819 1.17432 0.81416 0.74728 0.52148 0.92797 0.90933 0.80097 0.05484 0.09756 0.28571 1.17435 0.81411 0.74940 0.54407 0.91549 0.92869 0.78327 0.04947 0.16660 0.25033 1.17441 0.81402 0.75073 0.56119 0.91060 0.93221 0.76324 0.10323 0.16136 0.25294 1.17440 0.81408 0.75230 0.54337 0.92137 0.92484 0.76263 0.10201 0.08470 0.25166 1.17433 0.81417 0.74749 0.52093 0.92577 0.91239 0.79649 0.03385 0.10376 0.28396 1.17435 0.81412 0.74986 0.54464 0.91292 0.93157 0.78000 0.03938 0.16426 0.24856 1.17442 0.81415 0.76668 0.31087 0.82867 0.94037 0.79269 -0.07042 -0.24261 0.18618 1.17420 0.81433 0.72322 0.72998 0.87541 0.92982 0.92345 0.15289 0.25602 0.22982 1.17431 0.81414 0.74147 0.55251 0.90454 0.91380 0.81341 0.12589 0.11163 0.27275 1.17433 0.81418 0.74552 0.53032 0.91960 0.90216 0.80772 0.15341 0.07165 0.27379 0.51249 0.26599 0.51245 0.26615 0.51254 0.26968 0.51248 0.26979 0.51666 0.23492 0.51228 0.24153 0.51669 0.25636 0.51608 0.25485 0.51712 0.23860 0.51258 0.24487 0.50833 0.26373 0.51151 0.26566 0.50821 0.26327 0.51548 0.27090 0.51528 0.26870 0.49642 0.20215 0.49631 0.20262 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 31 32 33 34 35 O O N C 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 H H H H -0.278734 -0.282541 -0.703839 -0.319792 -0.314225 0.351662 0.441144 0.343793 -0.333617 -0.375788 -0.423918 -0.331370 -0.313134 -0.359664 0.499000 -0.809136 -0.424446 -0.392691 0.221519 0.221399 0.217776 0.217721 0.248417 0.246194 0.226946 0.229075 0.244282 0.242550 0.227940 0.222828 0.228515 0.213623 0.216018 0.301425 0.301069 0.00000 -7.44983109e-01 1.29105408e-01 -1.18325433e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8936 0.3282 -0.0301 1.9220 -66.3351 -96.6040 -114.3045 -5.1395 -0.1060 -0.1735 26.0794 -4.1895 -21.8899 -5.1395 -0.1060 -0.1735 -230.0109 4.2721 41.5989 -17.2732 19.3122 8.4022 9.9766 0.5742 12.0922 0.6793 -9633.0901 -642.3703 -155.6716 -55.7112 84.0052 8.0752 0.9867 103.6143 2.6585 -2004.6928 -2466.9582 -159.9663 -6.7893 30.5141 14.6342 0 -785.9471218 4.837E-9 9.302E-5 19.3894226,-3.1147815,-16.2746411,-3.8210706,-0.078804,-0.12896 C01 [X(C15H17N1O2)] -0.7449831 0.1291054 -0.0118325 @ -0.000116061 -0.000017174 -0.000095771 0.000258157 0.000025149 0.000010803 0.000008619 0.000060725 -0.000161705 0.000006017 0.000017495 0.000094196 -0.000067087 -0.000079237 0.000043903 0.000295457 0.000043365 0.000054207 -0.000026750 0.000267184 -0.000004315 -0.000425666 0.000007978 -0.000011684 0.000030107 -0.000087548 -0.000017668 -0.000277815 -0.000048675 0.000026920 -0.000113111 -0.000048246 0.000008096 0.000189569 -0.000166817 -0.000014511 -0.000011705 0.000065740 -0.000019577 0.000287809 0.000059793 0.000005497 -0.000037670 -0.000170836 0.000062736 0.000022978 -0.000087845 -0.000005090 0.000238260 -0.000033397 0.000014353 -0.000035816 0.000112273 -0.000003945 -0.000029490 -0.000006261 -0.000021708 0.000041606 0.000001007 -0.000033608 0.000023620 0.000023214 -0.000015755 -0.000026791 0.000011263 -0.000026209 0.000043328 0.000037099 -0.000006372 0.000064329 -0.000013641 -0.000000239 0.000006750 0.000016428 0.000001612 -0.000050037 0.000003411 -0.000003812 -0.000045809 -0.000021492 0.000000298 -0.000085407 0.000005221 0.000003610 -0.000025176 -0.000017391 -0.000019850 -0.000021541 0.000035423 0.000000485 -0.000018434 -0.000014612 0.000026064 -0.000018181 -0.000002396 0.000006097 0.000031991 -0.000005525 -0.000003162 -0.000054079 0.000012717 0.000040531 -0.000061971 0.000015606 0.000065571 226.16599999999988 AuxInfo=1/0/N:16,11,12,17,18,9,10,13,14,4,5,7,15,6,8,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:35OONCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;s2;s6;s6;s7s9;s7s10;s8;s8;s3;s7;s13s15;s14s15;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000289428 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:16,11,12,17,18,9,10,13,14,4,5,7,15,6,8,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:35OONCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;s2;s6;s6;s7s9;s7s10;s8;s8;s3;s7;s13s15;s14s15;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18089.inp" -scrdir="/scratch/" chk=000289428-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 000289428 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 16 16 14 12 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 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 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 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 0 1 1 1 1 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 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| 0.000423 0.000093 0.029873 0.006573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.620168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.5562179675 214 500 214 65 65 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 35 35 35 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 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,11,12,17,18,9,10,13,14,4,5,7,15,6,8,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:35OONCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;s2;s6;s6;s7s9;s7s10;s8;s8;s3;s7;s13s15;s14s15;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.648103 0.000000 8.888488 5.665733 0.000000 1.468103 2.379044 7.930082 0.000000 2.383907 1.464241 6.531737 1.527575 0.000000 1.407671 4.825742 10.242559 2.457252 3.711236 0.000000 4.258422 7.527002 13.061629 5.160723 6.536423 2.853828 0.000000 4.828760 1.415288 4.254033 3.711718 2.454766 6.105775 8.871097 0.000000 2.498197 5.174274 10.804204 2.888636 4.383395 1.414445 2.473292 6.561624 0.000000 2.388855 6.027708 11.210244 3.731177 4.761395 1.417074 2.468529 7.213343 2.451567 0.000000 3.764954 6.581288 12.219072 4.303682 5.789968 2.442331 1.414266 7.973963 1.415968 2.814575 0.000000 3.689553 7.258756 12.568168 4.898648 6.072149 2.442556 1.422975 8.506258 2.821954 1.406339 2.427548 0.000000 5.177053 2.506964 3.751582 4.384411 2.888642 6.558715 9.404494 1.414306 7.265815 7.467239 8.675982 8.836328 0.000000 6.033633 2.396398 3.742325 4.765570 3.729450 7.219114 9.881710 1.415155 7.478168 8.418907 8.861903 9.654584 2.444892 0.000000 7.526661 4.265286 1.400975 6.535267 5.156587 8.867009 11.675775 2.853071 9.405565 9.868819 10.819998 11.213493 2.467743 2.463026 0.000000 5.777256 9.006092 14.569459 6.653453 8.049827 4.373281 1.519481 10.364961 3.870552 3.858324 2.561468 2.558211 10.921965 11.340332 13.180642 0.000000 6.579440 3.776756 2.458594 5.789675 4.301193 7.966814 10.814957 2.448126 8.674648 8.843815 10.086204 10.222948 1.413100 2.818104 1.421091 12.332972 0.000000 7.267467 3.701045 2.456820 6.078468 4.901556 8.513077 11.226202 2.447961 8.847441 9.655069 10.240490 10.931916 2.824503 1.405594 1.426829 12.698574 2.443266 0.000000 2.129708 2.631387 8.176344 1.107843 2.177609 2.764880 5.191185 3.977214 2.856656 4.083798 4.209070 5.109499 4.801776 4.858714 6.785648 6.626206 6.163588 6.203146 0.000000 2.129766 2.627162 8.174267 1.107941 2.176571 2.768757 5.196569 3.974266 2.859574 4.089063 4.213144 5.115264 4.799435 4.856156 6.783792 6.632280 6.161772 6.201026 1.804856 0.000000 2.634410 2.128925 6.507756 2.177441 1.108529 3.973111 6.782276 2.763291 4.798119 4.849188 6.159407 6.192496 2.856593 4.082009 5.186778 8.290334 4.204504 5.113043 2.519083 3.098644 0.000000 2.629722 2.129456 6.511132 2.176313 1.108630 3.971106 6.781607 2.765730 4.796508 4.847814 6.158458 6.191613 2.858194 4.085810 5.190554 8.290376 4.207224 5.117261 3.098576 2.518630 1.804449 0.000000 2.790721 4.605255 10.269920 2.585334 4.104726 2.192432 3.453590 6.019963 1.094151 3.452011 2.173251 3.915912 6.898677 6.783287 8.870044 4.734132 8.280661 8.179137 2.364091 2.363379 4.646098 4.643842 0.000000 2.567454 6.135461 10.968147 4.031917 4.746584 2.167072 3.466411 7.177500 3.434251 1.094609 3.909038 2.187454 7.221392 8.474980 9.675436 4.744493 8.543597 9.621035 4.515849 4.520830 4.689413 4.687805 4.347473 0.000000 4.659266 7.083874 12.749517 4.951509 6.475447 3.430477 2.173601 8.497421 2.169163 3.911423 1.096894 3.426033 9.327238 9.252448 11.349155 2.769029 10.723258 10.652184 4.724638 4.727801 6.909455 6.908593 2.481687 5.005820 0.000000 4.552559 8.184057 13.345242 5.859019 6.924598 3.432449 2.181784 9.377343 3.919107 2.164259 3.424961 1.097191 9.595452 10.577988 12.015366 2.760168 10.955289 11.819315 6.110748 6.116822 6.964879 6.964143 5.013097 2.512671 4.337929 0.000000 4.606252 2.797707 4.620909 4.104574 2.585704 6.013568 8.863761 2.191654 6.894780 6.767932 8.275723 8.164010 1.094393 3.446262 3.447538 10.381690 2.164397 3.918689 4.647365 4.645200 2.363174 2.362529 6.688236 6.403185 9.026057 8.845432 0.000000 6.146876 2.573887 4.633971 4.755482 4.033389 7.191270 9.698478 2.165391 7.240517 8.484768 8.572306 9.630095 3.429289 1.094748 3.459601 11.105844 3.912733 2.180367 4.703920 4.701252 4.517417 4.521254 6.426203 8.679580 8.840689 10.612171 4.344077 0.000000 6.255315 9.566477 15.070076 7.211101 8.558177 4.886211 2.182648 10.901804 4.526063 4.212179 3.303016 2.877134 11.399384 11.913139 13.690810 1.106605 12.802303 13.255381 7.327422 7.114088 8.847778 8.666831 5.419600 4.981062 3.551387 2.808409 10.815289 11.714427 0.000000 6.289227 9.250080 14.888464 6.966804 8.435888 4.890500 2.180313 10.644062 4.084268 4.648040 2.670130 3.476941 11.324527 11.513726 13.489711 1.103843 12.736873 12.898982 6.840659 6.840967 8.749311 8.745339 4.751816 5.622471 2.415775 3.830973 10.874776 11.176514 1.784072 0.000000 6.255016 9.556248 15.061364 7.202993 8.552326 4.885022 2.182560 10.892312 4.515554 4.221388 3.289566 2.891626 11.394139 11.899889 13.681712 1.106761 12.796767 13.242703 7.093527 7.325255 8.661088 8.846826 5.404699 4.995354 3.529762 2.835770 10.813628 11.698080 1.779599 1.783831 0.000000 7.079792 4.671159 2.701441 6.473996 4.949412 8.486317 11.338070 3.436963 9.322008 9.228630 10.717282 10.629081 2.171081 3.915035 2.183485 12.856461 1.096975 3.441936 6.911955 6.910429 4.720130 4.722236 9.027649 8.806119 11.424681 11.279633 2.475818 5.009606 13.284515 13.334791 13.281738 0.000000 8.193442 4.563338 2.696111 6.931508 5.861888 9.386052 12.031464 3.437746 9.609064 10.580869 10.976991 11.821796 3.921453 2.167227 2.188634 13.477966 3.441010 1.096988 6.976601 6.974472 6.114365 6.118812 8.863125 10.605057 11.307618 12.741721 5.015672 2.507534 14.056246 13.611792 14.041356 4.354978 0.000000 9.258893 6.266034 1.014915 8.424286 6.961602 10.643725 13.488976 4.855986 11.312839 11.517429 12.727913 12.900268 4.085085 4.567399 2.109859 15.005866 2.679909 3.379472 8.729366 8.729233 6.844877 6.850136 10.855674 11.183027 13.321788 13.617984 4.779984 5.527376 15.475980 15.387868 15.468505 2.491879 3.708020 0.000000 9.612311 6.227227 1.014905 8.561449 7.232751 10.934457 13.719556 4.849824 11.400901 11.966524 12.808416 13.301702 4.572355 4.068996 2.108982 15.214749 3.378461 2.671239 8.742119 8.742672 7.266008 7.272968 10.793601 11.784370 13.273896 14.117298 5.514066 4.792148 15.738911 15.476718 15.726696 3.712719 2.478406 1.743059 0.000000 C15H17NO2 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 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:16,11,12,17,18,9,10,13,14,4,5,7,15,6,8,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:35OONCCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;;s2;s6;s6;s7s9;s7s10;s8;s8;s3;s7;s13s15;s14s15;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2986943 0.1027315 0.0985239 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= 10153 NPrTT= 51789 LenC2= 7964 LenP2D= 25553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.667359441660 -785.765353139112 -0.097993697452 -785.922566086123 -0.157212947011 -785.924342886993 -0.001776800869 -785.946608763114 -0.022265876121 -785.947226422854 -0.000617659740 -785.947235674123 -0.000009251269 -785.947246570514 -0.000010896391 -785.947113858147 0.000132712367 -785.947113838143 0.000000020003 -785.947114048015 -0.000000209871 -785.947114095876 -0.000000047862 -785.947114102314 -0.000000006438 -785.947114102397 -0.000000000083 -785.947114102462 -0.000000000065 -785.947114102468 -0.000000000006 -785.947114102 16 7.819708509602e+02 -4.108140924586e+03 1.401666741556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606049. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 5.10D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.73D+02 2.40D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 6.58D-01 1.38D-01. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 4.73D-04 4.06D-03. 72 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 3.54D-08 1.72D-05. 9 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 2.80D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.38D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.248 2.743 169.475 -0.041 -0.002 83.501 461.835 11.352 363.879 -0.118 -0.009 126.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1870.200S 2018-04-13T13:37:23.000+02:00 -18.78903 -18.78193 -14.00009 -9.95864 -9.95418 -9.95207 -9.94708 -9.94205 -9.90670 -9.90169 -9.90114 -9.90022 -9.89951 -9.89866 -9.89698 -9.89645 -9.89617 -9.88792 -0.96674 -0.95575 -0.83193 -0.77275 -0.75544 -0.71141 -0.68226 -0.67288 -0.67021 -0.64385 -0.60847 -0.57988 -0.55424 -0.54236 -0.52876 -0.51755 -0.48785 -0.47135 -0.46932 -0.44673 -0.44473 -0.42414 -0.41008 -0.40018 -0.39247 -0.38517 -0.37719 -0.37066 -0.37016 -0.36631 -0.35836 -0.34463 -0.33718 -0.33575 -0.32077 -0.31339 -0.30915 -0.30231 -0.29135 -0.27900 -0.27506 -0.26417 -0.22920 -0.22202 -0.21829 -0.18506 -0.15341 -0.03411 -0.03065 -0.01921 -0.00063 0.03036 0.06209 0.08470 0.08666 0.09697 0.10385 0.10576 0.11064 0.11624 0.11707 0.12215 0.14183 0.15435 0.15472 0.15921 0.16027 0.16190 0.16305 0.16536 0.17187 0.18294 0.18563 0.18595 0.19926 0.20917 0.21887 0.22120 0.22507 0.24564 0.25080 0.26535 0.26850 0.27044 0.27114 0.28213 0.29786 0.29855 0.30693 0.31742 0.31779 0.32105 0.33040 0.34075 0.34644 0.34759 0.35558 0.35937 0.36427 0.37366 0.37467 0.38595 0.39315 0.39548 0.39677 0.40349 0.40853 0.40943 0.42174 0.42573 0.42832 0.43314 0.43608 0.44284 0.44962 0.45099 0.47405 0.47428 0.48823 0.49983 0.50067 0.51040 0.51765 0.53390 0.53473 0.60681 0.61960 0.62851 0.63745 0.64188 0.64790 0.65770 0.66435 0.68680 0.70316 0.73065 0.74751 0.78480 0.80898 0.81633 0.84854 0.87018 0.88298 0.89580 0.90379 0.91007 0.92912 0.93379 0.94087 0.96670 0.97300 0.99005 1.00775 1.01309 1.03129 1.04916 1.05180 1.06553 1.07509 1.08780 1.10505 1.11187 1.12728 1.13865 1.17323 1.19202 1.22303 1.27364 1.27445 1.28336 1.33530 1.34584 1.39245 1.40393 1.46783 1.49042 1.80446 1.81576 22.27933 22.29247 22.50304 22.53429 22.53833 22.57844 22.58358 22.61442 22.62550 22.63435 22.66093 22.70521 22.70817 22.78111 22.78617 31.49983 41.56429 41.57520 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 31 32 33 34 35 O O N C 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 H H H H -0.278740 -0.282547 -0.703838 -0.319785 -0.314220 0.351682 0.441148 0.343815 -0.333627 -0.375789 -0.423920 -0.331379 -0.313145 -0.359665 0.498998 -0.809137 -0.424443 -0.392697 0.221511 0.221403 0.217780 0.217713 0.248418 0.246194 0.226947 0.229075 0.244282 0.242550 0.227938 0.222829 0.228515 0.213622 0.216019 0.301424 0.301068 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 18 O O N C C C C C C C C C C C C C C C -0.278740 -0.282547 -0.101345 0.123129 0.121274 0.351682 0.441148 0.343815 -0.085209 -0.129594 -0.196973 -0.102304 -0.068863 -0.117116 0.498998 -0.129855 -0.210821 -0.176678 0.00000 7.45396081e-01 1.25396434e-01 2.15587294e-02 2.92248291e+02 2.74318974e+00 1.69474907e+02 -4.07701063e-02 -2.18190505e-03 8.35010303e+01 -8.5741 -7.6143 -0.0011 -0.0010 0.0009 1.1731 18.4408 32.2433 33.5439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4403 32.2288 33.4807 40.2159 50.4654 110.6554 115.6142 142.9467 157.3587 160.2461 187.0230 265.2776 292.2969 328.6798 332.0653 332.4084 351.4339 365.6416 412.0436 414.0268 414.5454 466.7299 506.7696 510.8975 516.7855 556.5609 633.8255 635.8297 710.1952 711.1077 719.6505 761.6527 793.0629 808.4347 816.7469 817.7502 827.6399 832.1806 854.9370 910.6850 931.6223 938.7637 962.1489 980.2850 991.7766 998.0545 1003.9543 1006.6325 1017.1792 1046.9692 1107.9033 1108.2455 1120.2024 1127.0947 1174.2539 1178.5997 1181.3952 1212.3441 1219.9110 1229.0373 1267.2556 1304.9119 1305.8524 1312.8896 1325.2452 1370.2240 1381.3815 1397.1673 1402.6644 1414.3236 1438.2770 1470.1109 1476.5073 1479.6968 1489.1760 1503.4998 1511.9665 1586.9418 1588.1626 1626.1750 1633.7597 1648.1230 2964.7326 2972.4104 2974.4706 3019.8994 3048.9022 3049.7600 3079.6505 3120.7176 3120.9723 3123.2522 3124.0038 3156.1603 3158.2745 3161.8360 3162.4443 3574.1459 3714.6677 5.1434 4.2481 1.7729 1.5960 4.6876 3.3307 5.4987 2.3601 4.0862 3.4122 5.7911 3.8481 1.1895 4.2828 1.3491 1.8563 7.0520 3.2830 4.7558 2.8631 2.8266 4.2521 2.4619 2.2490 6.9399 4.6201 6.7989 6.6968 2.9978 3.3134 5.5170 5.4461 1.3003 1.3950 1.6955 5.9385 1.3639 6.1802 1.1241 1.3839 1.3212 1.3448 1.3482 1.6041 3.3427 4.4168 3.6509 3.0776 1.4754 1.5279 1.4535 2.8015 1.2577 1.1951 1.1220 1.2146 1.2291 2.6531 2.4276 5.7652 1.1443 1.5994 1.4609 1.8411 1.3301 3.9702 4.0450 1.2516 1.8024 3.4828 3.4982 1.0457 1.0992 1.1154 1.2119 2.1679 2.6789 6.6181 7.0919 6.3370 1.5454 2.6916 1.0559 1.0374 1.0542 1.1061 1.0978 1.1103 1.0984 1.0891 1.0894 1.0885 1.0890 1.0943 1.0942 1.0954 1.0955 1.0448 1.1041 0.0010 0.0026 0.0012 0.0015 0.0070 0.0240 0.0433 0.0284 0.0596 0.0516 0.1193 0.1596 0.0599 0.2726 0.0876 0.1208 0.5132 0.2586 0.4757 0.2892 0.2862 0.5457 0.3725 0.3459 1.0920 0.8432 1.6093 1.5951 0.8908 0.9872 1.6834 1.8614 0.4818 0.5372 0.6664 2.3398 0.5505 2.5217 0.4841 0.6762 0.6756 0.6983 0.7353 0.9082 1.9372 2.5922 2.1681 1.8374 0.8994 0.9868 1.0512 2.0273 0.9299 0.8945 0.9115 0.9941 1.0107 2.2975 2.1285 5.1309 1.0827 1.6046 1.4678 1.8697 1.3764 4.3918 4.5477 1.4395 2.0893 4.1046 4.2636 1.3316 1.4119 1.4389 1.5835 2.8873 3.6082 9.8199 10.5391 9.8734 2.4303 4.3076 5.4682 5.4001 5.4953 5.9435 6.0128 6.0844 6.1379 6.2491 6.2518 6.2558 6.2616 6.4223 6.4307 6.4519 6.4550 7.8635 8.9762 0.6356 0.4822 0.0960 0.7062 0.4924 10.1985 0.1103 0.1468 1.5254 0.0057 0.0607 4.3920 317.8657 5.3154 10.1914 5.2791 0.8997 5.1395 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