Gaussian 09 GINC-KIMIK2020 CBGUSER 000273743 EM64L-G09RevD.01 13-Mar-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 224.12869999999987 0 1 AuxInfo=1/0/N:15,17,11,9,10,16,14,7,8,13,12,5,6,1,3,2,4/CRV:6.3,7.3,10.3,11.3,15.1,16.1/rA:35OO1O1ONNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s7;s8;s9s10;s2s5s6;s3s6;s13;s14;s4s14;s4;s7;s8;s9;s9;s10;s10;s11;s11;s5;s1;s6;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18358.inp" -scrdir="/scratch/" chk=000273743.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 000273743 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 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 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 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 15 16 17 17 17 8 27 12 13 16 17 7 12 26 12 13 28 8 9 18 10 19 11 20 21 11 22 23 24 25 14 15 16 29 30 31 32 33 34 35 1.4295 0.9954 1.2151 1.2061 1.3779 1.452 1.4869 1.4002 1.0162 1.4469 1.4317 1.0223 1.564 1.5411 1.1238 1.534 1.1086 1.5414 1.1053 1.1035 1.5356 1.1015 1.1096 1.1045 1.1034 1.4918 1.4889 1.3473 1.1019 1.102 1.0978 1.0859 1.093 1.0938 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 8 16 7 7 12 12 12 13 5 5 5 8 8 9 1 1 1 7 7 10 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 2 2 5 3 3 6 13 13 15 14 14 14 29 29 30 4 4 14 4 4 4 33 33 34 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 27 17 12 26 26 13 28 28 8 9 18 9 18 18 7 10 19 10 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 6 6 6 14 14 15 16 16 29 30 31 30 31 31 14 32 32 33 34 35 34 35 35 109.7678 114.808 119.1473 117.3779 121.0983 123.2738 117.833 118.8599 112.0276 111.356 107.8394 106.8478 108.0831 110.6613 109.4901 106.3889 108.8606 106.19 112.5761 113.1072 107.3084 109.8592 112.6364 110.7199 110.8077 105.5495 106.3027 111.7677 109.0446 112.2866 111.5774 105.9047 107.5587 110.4987 111.0797 110.5283 111.0173 106.1947 123.5252 122.7311 113.614 121.2162 126.4138 112.3204 115.1326 120.1787 124.6234 111.318 110.9855 111.771 107.1994 107.4893 107.8679 117.028 117.4549 125.517 110.5739 110.3165 101.9104 111.9402 110.9203 110.7542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 27 27 27 17 17 16 16 16 12 12 12 26 26 26 7 7 26 26 13 13 28 28 12 12 28 28 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 1 1 1 7 7 7 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 3 3 6 6 13 13 13 16 16 16 13 13 15 15 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 8 8 8 16 16 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 7 10 19 14 32 33 34 35 8 9 18 8 9 18 2 6 2 6 2 5 2 5 3 14 3 14 1 10 19 1 10 19 1 10 19 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 15 16 15 16 29 30 31 29 30 31 4 32 4 32 64.3527 178.7077 -59.1005 174.5508 -5.3602 61.8451 -62.5251 179.8118 66.3611 -174.0416 -52.4522 -96.3444 23.2529 144.8423 2.3066 178.2607 164.3503 -19.6957 -48.59 135.4194 129.2819 -46.7087 -16.83 165.5741 165.3188 -12.2771 -105.1396 140.3773 16.0938 132.6537 18.1706 -106.1129 13.5295 -100.9535 134.763 -127.4824 112.0821 -5.2682 -4.855 -125.2905 117.3592 112.584 -7.8514 -125.2017 -141.0774 96.0853 -20.6589 -24.4923 -147.3296 95.9262 99.461 -23.3763 -140.1206 -10.3117 110.4167 -131.9883 109.5762 -129.6954 -12.1004 -133.6574 -12.929 104.666 21.7227 -98.9871 143.4382 144.2326 23.5228 -94.0519 -97.0449 142.2453 24.6706 -64.9916 112.2045 112.4535 -70.3504 170.8727 51.5548 -68.913 -6.1817 -125.4996 114.0326 -178.839 1.064 -1.924 177.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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= 9591 NPrTT= 48616 LenC2= 8098 LenP2D= 25868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.06D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00074 0.00299 0.00636 0.00870 0.00901 0.00972 0.01134 0.01184 0.01407 0.01473 0.01530 0.01909 0.02040 0.02111 0.02883 0.03031 0.03171 0.04110 0.04209 0.04628 0.04784 0.04884 0.04998 0.05077 0.05495 0.05538 0.05768 0.06018 0.06795 0.06841 0.06881 0.07048 0.07238 0.07287 0.07489 0.09167 0.10012 0.10577 0.10640 0.13303 0.14811 0.15381 0.15707 0.15794 0.15949 0.15977 0.16005 0.16010 0.16218 0.16566 0.18248 0.19018 0.20778 0.21123 0.22376 0.23527 0.24170 0.24691 0.24868 0.25450 0.25640 0.26543 0.26828 0.27297 0.27777 0.28126 0.29273 0.31293 0.32553 0.32619 0.32699 0.33104 0.33153 0.33305 0.33309 0.33449 0.33475 0.33533 0.33728 0.33880 0.33961 0.34363 0.34442 0.35162 0.35442 0.36740 0.38819 0.40385 0.42673 0.44255 0.44918 0.44990 0.48281 0.50207 0.57364 0.64049 0.84681 0.94701 RFO step: Lambda=-3.69998337D-08. 1 2 0.00137818 0.00000090 0.00000066 0.00000006 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 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 A60 A61 A62 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 D78 D79 D80 D81 D82 D83 D84 D85 2.74101 1.89465 2.39287 2.38027 2.62919 2.78425 2.79650 2.61387 1.93062 2.69602 2.70204 1.93173 2.97194 2.95159 2.09443 2.90621 2.10599 2.94961 2.08639 2.09363 2.92449 2.08371 2.09125 2.09170 2.08571 2.82196 2.85688 2.58883 2.08108 2.08563 2.09167 2.08090 2.09252 2.08927 2.07750 1.85253 2.01992 2.12225 2.06430 2.08880 2.17921 2.06088 2.04235 1.99287 1.94710 1.88376 1.85026 1.85232 1.93584 1.97443 1.92761 1.94268 1.81240 1.88012 1.92185 1.84877 1.91856 1.96053 1.92732 1.94963 1.86006 1.80745 1.95804 1.89132 1.98227 1.94032 1.88291 1.81859 1.92513 1.95972 1.91922 1.96783 1.87380 2.15435 2.14799 1.97965 2.12908 2.14448 2.00896 2.04247 2.09135 2.14534 1.93969 1.90686 1.94173 1.91880 1.88768 1.86767 2.11395 2.02945 2.13898 1.93737 1.93161 1.84220 1.91844 1.91482 1.91812 0.97825 3.00115 -1.14160 2.91481 -0.18470 0.96656 -1.16863 3.04011 1.06552 -3.12031 -0.98937 -1.94142 0.15593 2.28687 -0.11711 2.97337 2.88799 -0.30472 -0.58739 2.60511 2.59721 -0.49348 -0.37410 2.80574 2.72490 -0.37844 -1.62081 2.57211 0.53391 2.51164 0.42138 -1.61682 0.45200 -1.63826 2.60672 -2.18159 2.01926 -0.04866 -0.00229 -2.08462 2.13064 2.00095 -0.08138 -2.14931 -2.80412 1.33464 -0.74230 -0.68230 -2.82673 1.37952 1.32650 -0.81793 -2.89487 -0.41552 1.64354 -2.55052 1.66103 -2.56310 -0.47397 -2.55540 -0.49634 1.59279 0.68451 -1.37861 2.81416 2.81283 0.74971 -1.34071 -1.34296 2.87711 0.78669 -0.41811 2.62996 2.68485 -0.55027 2.80047 0.68011 -1.37810 -0.24445 -2.36482 1.86016 -3.12878 -0.03196 -0.08646 3.01036 0.00001 0.00000 0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00003 0.00014 -0.00009 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00023 -0.00001 0.00002 -0.00009 0.00001 0.00001 0.00000 0.00001 0.00002 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-0.00161 -0.00143 -0.00172 -0.00168 -0.00017 -0.00009 -0.00006 -0.00023 -0.00015 -0.00011 -0.00023 -0.00016 -0.00012 0.00122 0.00137 0.00131 0.00148 0.00163 0.00157 0.00145 0.00160 0.00154 -0.00061 -0.00074 -0.00065 -0.00064 -0.00077 -0.00068 -0.00066 -0.00079 -0.00069 -0.00009 -0.00014 -0.00005 -0.00010 -0.00136 -0.00133 -0.00140 -0.00131 -0.00127 -0.00135 0.00001 0.00013 -0.00004 0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00005 0.00007 0.00000 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00000 -0.00007 -0.00004 0.00010 0.00007 -0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00006 -0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00007 0.00004 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 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0.00071 0.00089 0.00086 0.00071 0.00089 0.00086 -0.00128 -0.00158 -0.00151 -0.00114 -0.00143 -0.00137 -0.00119 -0.00148 -0.00142 -0.00023 -0.00018 -0.00016 -0.00030 -0.00025 -0.00023 -0.00026 -0.00021 -0.00019 0.00095 0.00109 0.00106 0.00117 0.00131 0.00128 0.00118 0.00131 0.00129 -0.00039 -0.00054 -0.00043 -0.00039 -0.00054 -0.00043 -0.00037 -0.00052 -0.00041 -0.00018 -0.00016 -0.00006 -0.00003 -0.00215 -0.00215 -0.00225 -0.00218 -0.00218 -0.00228 0.00000 0.00000 0.00003 0.00003 2.74096 1.89468 2.39300 2.38015 2.62918 2.78424 2.79655 2.61389 1.93062 2.69574 2.70210 1.93175 2.97190 2.95157 2.09443 2.90617 2.10601 2.94963 2.08639 2.09365 2.92451 2.08372 2.09123 2.09168 2.08571 2.82201 2.85684 2.58882 2.08110 2.08563 2.09168 2.08088 2.09250 2.08926 2.07749 1.85266 2.01994 2.12223 2.06415 2.08897 2.17947 2.06090 2.04205 1.99302 1.94703 1.88371 1.85026 1.85226 1.93586 1.97448 1.92750 1.94273 1.81228 1.88019 1.92191 1.84879 1.91865 1.96041 1.92753 1.94950 1.86003 1.80746 1.95806 1.89127 1.98221 1.94039 1.88292 1.81871 1.92520 1.95968 1.91925 1.96769 1.87377 2.15420 2.14801 1.97980 2.12924 2.14450 2.00878 2.04246 2.09139 2.14531 1.93973 1.90682 1.94184 1.91880 1.88752 1.86772 2.11383 2.02945 2.13910 1.93736 1.93162 1.84214 1.91849 1.91483 1.91811 0.97715 2.99986 -1.14286 2.91533 -0.18418 0.96693 -1.16832 3.04045 1.06567 -3.12011 -0.98921 -1.94122 0.15619 2.28709 -0.11732 2.97332 2.88769 -0.30485 -0.58651 2.60583 2.59859 -0.49225 -0.37376 2.80597 2.72475 -0.37871 -1.62010 2.57301 0.53477 2.51236 0.42228 -1.61596 0.45271 -1.63737 2.60758 -2.18287 2.01769 -0.05017 -0.00343 -2.08605 2.12927 1.99976 -0.08287 -2.15073 -2.80435 1.33446 -0.74247 -0.68260 -2.82697 1.37928 1.32624 -0.81813 -2.89506 -0.41457 1.64462 -2.54945 1.66220 -2.56179 -0.47268 -2.55423 -0.49503 1.59408 0.68413 -1.37915 2.81373 2.81244 0.74917 -1.34114 -1.34333 2.87658 0.78628 -0.41829 2.62980 2.68480 -0.55030 2.79833 0.67796 -1.38036 -0.24663 -2.36700 1.85788 -3.12878 -0.03196 -0.08643 3.01039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.006016 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.049023e-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 R32 R33 R34 R35 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 14 14 15 15 15 16 17 17 17 8 27 12 13 16 17 7 12 26 12 13 28 8 9 18 10 19 11 20 21 11 22 23 24 25 14 15 16 29 30 31 32 33 34 35 1.4505 1.0026 1.2663 1.2596 1.3913 1.4734 1.4798 1.3832 1.0216 1.4267 1.4299 1.0222 1.5727 1.5619 1.1083 1.5379 1.1144 1.5609 1.1041 1.1079 1.5476 1.1027 1.1066 1.1069 1.1037 1.4933 1.5118 1.3699 1.1013 1.1037 1.1069 1.1012 1.1073 1.1056 1.0994 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 16 7 7 12 12 12 13 5 5 5 8 8 9 1 1 1 7 7 10 7 7 7 11 11 20 8 8 8 11 11 22 9 9 9 10 10 24 2 2 5 3 3 6 13 13 15 14 14 14 29 29 30 4 4 14 4 4 4 33 33 34 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 27 17 12 26 26 13 28 28 8 9 18 9 18 18 7 10 19 10 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 6 6 6 14 14 15 16 16 29 30 31 30 31 31 14 32 32 33 34 35 34 35 35 106.1423 115.7326 121.5959 118.2758 119.6796 124.8593 118.0797 117.018 114.1829 111.5608 107.9314 106.0119 106.1299 110.9154 113.1266 110.4439 111.3074 103.8429 107.7231 110.114 105.927 109.9255 112.3303 110.4276 111.7056 106.5737 103.559 112.1877 108.3644 113.5755 111.1724 107.8827 104.1974 110.3021 112.2837 109.963 112.7486 107.3608 123.4353 123.0707 113.4255 121.9872 122.8696 115.1048 117.0249 119.8256 122.9187 111.1358 109.2552 111.2529 109.9389 108.1561 107.0097 121.1204 116.2789 122.5545 111.003 110.6732 105.55 109.9184 109.7109 109.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 27 27 27 17 17 16 16 16 12 12 12 26 26 26 7 7 26 26 13 13 28 28 12 12 28 28 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 1 1 1 7 7 7 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 3 3 6 6 13 13 13 16 16 16 13 13 15 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 16 16 17 17 17 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 7 10 19 14 32 33 34 35 8 9 18 8 9 18 2 6 2 6 2 5 2 5 3 14 3 14 1 10 19 1 10 19 1 10 19 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 15 16 15 16 29 30 31 29 30 31 4 32 4 56.0495 171.9532 -65.4091 167.0065 -10.5824 55.3799 -66.9578 174.1852 61.0497 -178.7806 -56.6867 -111.2354 8.9342 131.0282 -6.7097 170.3615 165.4694 -17.4594 -33.6547 149.2619 148.8093 -28.2741 -21.4345 160.7573 156.1253 -21.683 -92.8658 147.3711 30.5905 143.9065 24.1435 -92.6371 25.8976 -93.8655 149.354 -124.9962 115.6953 -2.7881 -0.1314 -119.4399 122.0767 114.6457 -4.6628 -123.1462 -160.6644 76.4692 -42.5309 -39.093 -161.9595 79.0404 76.0027 -46.8637 -165.8638 -23.8077 94.1676 -146.1339 95.1699 -146.8547 -27.1562 -146.4137 -28.4384 91.2602 39.2196 -78.9886 161.2394 161.1633 42.9551 -76.8169 -76.9457 164.8461 45.0741 -23.9558 150.6855 153.8308 -31.5279 160.4554 38.9673 -78.9595 -14.006 -135.494 106.5792 -179.2661 -1.8312 -4.9538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:15,17,11,9,10,16,14,7,8,13,12,5,6,1,3,2,4/CRV:6.3,7.3,10.3,11.3,15.1,16.1/rA:35OO1O1ONNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s7;s8;s9s10;s2s5s6;s3s6;s13;s14;s4s14;s4;s7;s8;s9;s9;s10;s10;s11;s11;s5;s1;s6;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.958521 0.000000 5.254959 3.072526 0.000000 8.999179 6.103152 4.586580 0.000000 3.382159 2.305714 3.972768 6.641404 0.000000 4.902340 2.339004 2.300927 4.329963 2.382664 0.000000 2.445735 2.810432 5.073809 8.032640 1.486878 3.767883 0.000000 1.429544 3.109235 5.047777 8.738033 2.530071 4.441088 1.564000 0.000000 3.587982 4.317755 6.336820 9.035018 2.500969 4.868717 1.541136 2.493666 0.000000 2.373628 4.616342 6.487143 10.164277 3.700973 5.837965 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2.506641 6.947907 4.622984 8.359077 8.950303 9.389163 10.402667 10.410851 5.941653 3.477754 2.167704 1.101261 2.669411 3.873384 8.575696 8.502289 9.991265 9.022442 10.965959 10.973435 10.249392 11.429444 6.862501 8.176722 4.680708 0.000000 7.947232 5.409449 2.554519 3.824091 6.304061 4.089799 7.627094 7.928632 8.781921 9.411143 9.602759 5.181724 2.687805 2.145713 1.103669 3.314046 5.197170 7.918281 7.379165 9.501008 8.541112 9.843223 10.030063 9.395271 10.674762 6.355766 7.059036 4.510506 1.805500 0.000000 8.459342 5.981278 3.316854 3.499658 6.208112 4.090800 7.646532 8.135402 8.547025 9.513643 9.420720 5.378706 3.004044 2.173431 1.106865 3.182142 4.971886 8.081447 7.522802 9.284194 8.090430 9.987869 10.223119 9.101100 10.446752 5.972309 7.668839 4.157898 1.788181 1.777066 0.000000 6.946771 4.318279 3.908744 2.122478 4.492196 2.604255 5.747653 6.788369 6.708686 8.122754 8.033420 3.708755 2.730260 2.170903 3.543803 1.101166 2.550117 5.664726 6.761394 7.008186 6.452224 8.955152 8.445670 8.199453 8.919695 4.544951 6.136669 2.277453 3.753010 4.212295 4.169900 0.000000 9.206707 6.699123 6.232544 2.136922 6.549549 4.939404 7.732417 8.968421 8.424408 10.175193 9.879708 6.025851 5.055263 4.052054 4.948466 2.699906 1.107316 7.571112 9.012121 8.531036 8.022593 11.087765 10.428484 10.074320 10.640675 6.413783 8.451014 4.320838 4.643148 5.838373 5.451030 2.461851 0.000000 9.334727 6.696207 6.028513 2.131495 7.160267 5.287209 8.310519 9.362009 9.261838 10.694490 10.649751 6.327230 5.052007 3.991093 4.698822 2.777714 1.105593 8.044602 9.409316 9.407215 9.024032 11.554438 10.898261 10.885821 11.484407 7.238923 8.469645 4.993420 4.216459 5.362421 5.491745 2.731909 1.811804 0.000000 10.538262 7.876842 6.808093 2.061028 7.978245 6.061269 9.249357 10.368137 10.025051 11.661343 11.424407 7.289149 5.775289 4.459847 4.834489 3.310717 1.099363 9.138130 10.301185 10.217580 9.600258 12.512657 11.971824 11.537580 12.242741 7.834482 9.708233 5.571405 4.154519 5.711681 5.355887 3.600200 1.804412 1.805093 0.000000 0.9907632 0.1678438 0.1557738 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= 198 198 198 198 198 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 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= 9591 NPrTT= 48616 LenC2= 8123 LenP2D= 25903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.88D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -838.860938770228 -838.684848845007 0.176089925221 -839.119356107745 -0.434507262737 -839.178193608016 -0.058837500272 -839.283176549420 -0.104982941404 -839.289249114444 -0.006072565024 -839.289753678299 -0.000504563855 -839.289894912168 -0.000141233869 -839.289909016937 -0.000014104769 -839.289996562655 -0.000087545718 -839.289996174959 0.000000387695 -839.289996890253 -0.000000715294 -839.289996942754 -0.000000052501 -839.289996955478 -0.000000012724 -839.289996957614 -0.000000002136 -839.289996957764 -0.000000000150 -839.289996957772 -0.000000000008 -839.289996957760 0.000000000012 -839.289996958 18 8.361249998400e+02 -4.393515866266e+03 1.502795073833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.10499716e-01 -2.58722287e+00 4.70793523e-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 8 8 7 7 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 1 -0.000380319 0.021041294 -0.021169319 0.012827123 0.047454466 -0.048892158 0.017234067 0.074262054 0.013313884 -0.007254929 -0.003492393 0.000752786 -0.003148395 0.007853691 -0.010966868 0.002722675 -0.002086304 -0.000662388 -0.011413263 -0.003693201 0.001051545 0.004169049 -0.000969731 -0.006371703 0.000863372 -0.010508282 -0.004631263 0.005605216 0.004167180 0.001401503 0.011139340 -0.003854070 0.009179273 -0.005396193 -0.050377881 0.052074731 -0.004920614 -0.072270884 -0.018893070 0.014788764 0.006343645 0.002635025 -0.016174213 0.003329892 0.009019698 0.000548098 -0.002574952 0.008214698 -0.010663523 -0.001784394 0.011380049 -0.000124197 0.004357376 0.011040781 -0.001730057 -0.006728435 0.005335240 -0.000515452 0.000135280 0.000403717 -0.002695531 -0.000815515 0.001364296 -0.000030176 0.000964975 0.001542092 -0.005562406 -0.001348200 -0.000296825 -0.000893899 -0.000058565 0.001121193 0.000961955 -0.000296148 0.000881565 -0.004264678 -0.001983994 0.003631969 -0.000464645 -0.002861595 0.001482211 -0.002069806 0.000439107 0.000202058 0.000058642 -0.000893575 -0.000453524 0.002683532 0.002225243 0.001001084 0.003869946 -0.002875166 0.004248146 0.004955889 0.000881097 -0.007360653 0.001896434 -0.005893727 -0.006956901 -0.002295135 0.004124819 -0.007132435 -0.004326672 -0.002213105 -0.007490436 0.074262054 0.015456150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.316200148834 -839.316214016894 -0.000013868060 -839.316213730877 0.000000286017 -839.316214070014 -0.000000339137 -839.316214082933 -0.000000012919 -839.316214085281 -0.000000002348 -839.316214085901 -0.000000000620 -839.316214085927 -0.000000000026 -839.316214085951 -0.000000000024 -839.316214086 9 8.353975545772e+02 -4.381183962600e+03 1.496914839643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.817036 -18.748427 -18.744459 -18.722377 -14.046456 -14.040818 -10.043763 -10.015425 -9.978261 -9.970728 -9.943562 -9.936237 -9.926453 -9.911232 -9.899787 -9.888486 -9.886265 -0.991293 -0.979278 -0.950551 -0.899203 -0.870301 -0.840825 -0.753654 -0.743104 -0.670805 -0.658007 -0.635620 -0.623317 -0.591153 -0.550034 -0.538505 -0.528561 -0.511529 -0.504933 -0.482700 -0.463458 -0.454425 -0.445380 -0.431691 -0.406956 -0.401757 -0.396803 -0.393044 -0.379138 -0.371684 -0.364952 -0.359537 -0.352479 -0.335752 -0.329767 -0.325377 -0.317520 -0.309686 -0.306971 -0.303827 -0.300406 -0.288451 -0.262686 -0.243924 -0.239313 -0.218362 -0.208739 -0.208591 -0.190754 -0.081107 -0.023321 0.016847 0.020931 0.031997 0.063135 0.070325 0.073308 0.076860 0.099499 0.101515 0.108092 0.114867 0.128097 0.139642 0.145344 0.149114 0.150330 0.155497 0.161011 0.162666 0.166523 0.171055 0.180194 0.184820 0.185534 0.193332 0.207653 0.208746 0.215865 0.219173 0.233839 0.238472 0.242375 0.248059 0.251701 0.258653 0.265238 0.271797 0.274964 0.285262 0.294201 0.296942 0.306024 0.312173 0.320648 0.327749 0.342260 0.352468 0.356365 0.362202 0.383109 0.393024 0.396780 0.405007 0.408009 0.421103 0.428059 0.438362 0.448300 0.459801 0.466015 0.471271 0.474942 0.483613 0.493264 0.506081 0.530043 0.537408 0.545262 0.565972 0.586510 0.603322 0.621233 0.647717 0.699240 0.716722 0.723891 0.735851 0.748418 0.757261 0.787492 0.801401 0.818917 0.828268 0.838914 0.853006 0.867937 0.886166 0.899837 0.909984 0.914827 0.934645 0.957322 0.969403 0.974848 0.995123 1.012681 1.017914 1.032012 1.033287 1.044314 1.051048 1.064551 1.074174 1.090891 1.110982 1.133091 1.143429 1.162721 1.188731 1.211954 1.214818 1.229556 1.263658 1.276565 1.320123 1.397573 1.425364 1.491824 1.649559 1.686104 1.720136 1.767015 22.323225 22.395117 22.463330 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85949 0.94213 0.91075 1.11370 1.11814 1.21915 0.31741 0.37944 0.45164 1.13248 0.85924 0.96843 0.86387 1.28773 1.04983 1.05409 0.43813 0.24934 0.36877 1.13255 0.85913 0.97892 0.85802 1.31226 1.04725 1.00822 0.42585 0.23647 0.34563 1.13235 0.85938 0.94865 0.89165 1.09254 1.21889 1.11190 0.28377 0.39339 0.31099 1.15917 0.83116 0.82362 0.71908 0.97968 1.02763 1.10370 0.18678 0.23839 0.37173 1.15918 0.83110 0.82403 0.73333 0.98079 0.97952 1.15412 0.20471 0.17090 0.46400 1.17440 0.81409 0.73479 0.55351 0.76624 0.89354 0.91931 -0.01846 0.05860 0.15527 1.17447 0.81410 0.74238 0.53544 0.89027 0.77718 0.86806 0.11067 0.05130 0.11261 1.17430 0.81422 0.72233 0.64864 0.87000 0.87479 0.91082 0.14236 0.14663 0.20785 1.17429 0.81419 0.72592 0.62204 0.87666 0.86160 0.92736 0.12857 0.09664 0.23097 1.17431 0.81429 0.72445 0.61554 0.87850 0.86699 0.90570 0.14179 0.11625 0.18191 1.17447 0.81438 0.79199 0.14350 0.84495 0.85413 0.79279 0.05794 0.05893 0.13213 1.17456 0.81403 0.79088 0.26330 0.88804 0.83241 0.75512 0.07515 0.07160 0.14889 1.17434 0.81405 0.74746 0.43126 0.88304 0.83610 0.87855 -0.05086 0.11585 0.01640 1.17417 0.81433 0.72258 0.73198 0.90875 0.93401 0.89344 0.19048 0.22385 0.18621 1.17449 0.81406 0.76960 0.48017 0.76498 0.84181 0.93062 0.08172 0.18397 0.14499 1.17437 0.81432 0.75102 0.68129 0.95921 0.90942 0.76140 0.19982 0.16481 0.09559 0.51214 0.21778 0.51452 0.29026 0.51528 0.25116 0.51550 0.28794 0.51402 0.24907 0.51034 0.27006 0.51458 0.27635 0.51527 0.26129 0.49509 0.20902 0.46354 0.16466 0.49337 0.20186 0.50782 0.24797 0.50354 0.23134 0.50667 0.26366 0.51286 0.25938 0.51198 0.27148 0.51125 0.25312 0.51235 0.23648 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 O O N N 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 H -0.444153 -0.271899 -0.204298 -0.243534 -0.440933 -0.501680 -0.051292 -0.076463 -0.511941 -0.458242 -0.419752 0.334807 0.186012 0.153810 -0.779797 -0.186413 -0.511254 0.270085 0.195223 0.233567 0.196554 0.236910 0.219602 0.209069 0.223444 0.295887 0.371806 0.304773 0.244209 0.265118 0.229672 0.227756 0.216548 0.235628 0.251172 0.00000 -1.05087339e+00 -3.56196717e+00 -3.82031875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6711 -9.0536 -0.9710 9.4892 -90.1567 -106.3365 -98.9140 -1.5997 14.8129 3.5335 8.3124 -7.8674 -0.4450 -1.5997 14.8129 3.5335 -78.6152 14.2012 -31.5529 -26.2257 -61.0017 -44.2172 -22.1990 1.5914 -18.0065 -9.2429 -7140.0864 -979.8101 -562.0496 -60.3457 394.0521 -77.2388 -102.4762 96.4180 -105.3635 -1404.9356 -1248.0949 -258.0980 134.0541 93.1425 -7.6092 0 -839.3162141 5.143E-9 1.944E-5 6.1800631,-5.8492402,-0.3308229,-1.189302,11.0130528,2.6270925 C01 [X(C11H18N2O4)] -1.0508734 -3.5619672 -0.3820319 @ -0.000012110 0.000010912 0.000009928 0.000037439 0.000057932 -0.000006256 -0.000025296 -0.000048065 -0.000015744 -0.000004010 -0.000001254 -0.000006371 -0.000020896 -0.000004080 0.000002051 0.000052711 0.000043580 -0.000030855 0.000022015 -0.000004586 -0.000014703 0.000009254 -0.000018737 0.000028818 0.000009126 0.000016941 -0.000009837 -0.000005353 0.000012393 -0.000020453 -0.000020316 -0.000001755 0.000015897 -0.000079390 -0.000084401 0.000023518 0.000017751 0.000043232 0.000047959 -0.000008148 -0.000012822 -0.000014501 0.000010582 -0.000015622 -0.000006715 0.000012733 0.000004430 -0.000003435 0.000010399 -0.000001761 -0.000004822 -0.000004808 0.000010358 0.000005676 -0.000000242 0.000000768 0.000001074 -0.000005957 -0.000001605 -0.000006092 -0.000002034 -0.000000403 -0.000005747 0.000001344 -0.000002507 0.000008010 -0.000002627 0.000006815 0.000004565 0.000005902 -0.000005107 -0.000004167 0.000003363 0.000006701 -0.000009565 0.000018780 -0.000005128 -0.000001569 0.000002973 0.000002722 -0.000007447 -0.000007155 -0.000006832 0.000010450 -0.000000995 -0.000005261 0.000005866 0.000001649 -0.000006753 0.000010232 -0.000006842 -0.000006989 0.000004241 -0.000007406 0.000000667 -0.000002960 -0.000002018 0.000005519 -0.000004087 -0.000001185 0.000006073 -0.000000135 0.000000768 0.000004624 -0.000002819 224.12869999999987 AuxInfo=1/0/N:15,17,11,9,10,16,14,7,8,13,12,5,6,1,3,2,4/CRV:6.3,7.3,10.3,11.3,15.1,16.1/rA:35OO1O1ONNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s7;s8;s9s10;s2s5s6;s3s6;s13;s14;s4s14;s4;s7;s8;s9;s9;s10;s10;s11;s11;s5;s1;s6;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000273743 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:15,17,11,9,10,16,14,7,8,13,12,5,6,1,3,2,4/CRV:6.3,7.3,10.3,11.3,15.1,16.1/rA:35OO1O1ONNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s7;s8;s9s10;s2s5s6;s3s6;s13;s14;s4s14;s4;s7;s8;s9;s9;s10;s10;s11;s11;s5;s1;s6;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19319.inp" -scrdir="/scratch/" chk=000273743-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 000273743 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 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 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 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| 0.000205 0.000052 0.038525 0.014439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.531963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.5553608476 206 480 206 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,11,9,10,16,14,7,8,13,12,5,6,1,3,2,4/CRV:6.3,7.3,10.3,11.3,15.1,16.1/rA:35OO1O1ONNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s7;s8;s9s10;s2s5s6;s3s6;s13;s14;s4s14;s4;s7;s8;s9;s9;s10;s10;s11;s11;s5;s1;s6;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780107 0.000000 5.414346 3.030719 0.000000 8.872871 6.154678 4.785192 0.000000 3.366991 2.333827 4.130054 6.356045 0.000000 4.841017 2.368615 2.353540 4.230843 2.348976 0.000000 2.523711 2.866670 5.295078 7.715726 1.479845 3.739727 0.000000 1.450478 3.052128 5.420717 8.685512 2.563211 4.503430 1.572683 0.000000 3.727089 4.397098 6.562251 8.604715 2.515618 4.838046 1.561914 2.503605 0.000000 2.455064 4.561525 6.918974 10.046518 3.732837 5.900202 2.448639 1.537900 2.452789 0.000000 3.710080 5.149712 7.256965 9.890196 3.596943 5.901833 2.492764 2.424065 1.560865 1.547573 0.000000 3.436575 1.266252 2.943857 5.550963 1.383200 1.426672 2.499610 3.150488 3.826283 4.586464 4.784711 0.000000 5.627413 3.007237 1.259582 3.768510 3.654139 1.429856 4.987959 5.478460 6.159310 6.949619 7.086209 2.532150 0.000000 7.046086 4.347694 2.420380 2.404724 4.804983 2.467049 6.205847 6.872619 7.262601 8.312617 8.320738 3.804745 1.493316 0.000000 8.146169 5.523270 2.920705 2.913592 6.075937 3.792998 7.482673 7.987827 8.523628 9.435078 9.465064 5.073126 2.562636 1.511793 0.000000 7.492014 4.777600 3.590849 1.391307 5.043007 2.863806 6.401562 7.314473 7.374772 8.698860 8.613495 4.171445 2.478249 1.369948 2.532454 0.000000 9.464163 6.818504 5.961456 1.473360 6.972507 5.084434 8.214820 9.325492 9.044328 10.625983 10.440946 6.257661 4.889239 3.697676 4.356788 2.426219 0.000000 2.522230 2.849183 5.629170 7.737312 2.104342 4.017979 1.108324 2.161066 2.214481 2.938309 3.211410 2.759762 5.264881 6.414000 7.778260 6.448670 8.072358 0.000000 2.126179 3.121172 4.894445 8.500479 2.612125 4.271217 2.186870 1.114444 3.002680 2.187672 2.795240 3.083153 5.085226 6.512990 7.482002 7.131654 9.297249 3.022075 0.000000 4.229309 4.959024 7.330631 8.966082 3.220365 5.451972 2.198620 3.245194 1.104071 3.001727 2.204137 4.458450 6.832279 7.849396 9.193626 7.790466 9.235131 2.335362 3.952367 0.000000 4.591942 4.771299 6.506504 8.206417 2.551665 4.662173 2.232034 3.289538 1.107904 3.377397 2.223255 3.934266 5.988432 6.961405 8.176672 7.050404 8.680248 2.989929 3.490846 1.773205 0.000000 2.880375 5.194507 7.333609 10.816316 4.572029 6.606144 3.430843 2.204941 3.439387 1.102651 2.230655 5.313560 7.525112 8.940786 9.955398 9.452419 11.484085 3.968225 2.478031 4.041041 4.245923 0.000000 2.563954 4.882091 7.529115 10.458138 4.257852 6.419622 2.818771 2.159212 2.842277 1.106642 2.203802 5.049380 7.513099 8.849321 10.051824 9.121123 10.912683 2.894832 3.079259 2.997551 3.907912 1.786027 0.000000 4.208656 5.426247 7.120750 9.918952 3.785122 5.929107 3.032128 2.819445 2.204628 2.188567 1.106877 4.949618 7.014347 8.242191 9.264538 8.657559 10.594369 3.960230 2.742798 3.062174 2.408818 2.482932 3.102614 0.000000 4.553471 6.159594 8.346554 10.795114 4.575140 6.906489 3.412427 3.406577 2.227324 2.221291 1.103709 5.803749 8.134820 9.330807 10.502949 9.549741 11.268768 3.944062 3.860831 2.413521 2.802988 2.724374 2.500710 1.781128 0.000000 4.267515 3.226711 4.409829 6.237472 1.021639 2.513534 2.160110 3.256509 2.603424 4.213994 3.718247 2.087202 3.808861 4.791259 5.999008 5.009867 6.896803 2.912089 3.118529 3.360436 2.193220 5.014187 4.847017 3.705519 4.641119 0.000000 1.002606 1.875654 4.558398 8.024461 3.062827 4.104984 2.640365 1.979328 4.087713 3.299847 4.359699 2.755934 4.783199 6.187469 7.282079 6.647515 8.635955 2.564013 2.393332 4.614279 4.816726 3.779609 3.470782 4.781829 5.284055 4.030814 0.000000 5.507500 3.214108 3.211078 3.878485 2.539388 1.022225 3.972986 4.996095 4.811596 6.262943 6.025635 2.110273 2.101758 2.599814 3.970160 2.633844 4.629908 4.256481 4.819564 5.338459 4.449960 7.046107 6.771295 6.048494 6.957174 2.376963 4.861328 0.000000 9.067902 6.371893 3.918556 2.506641 6.947907 4.622984 8.359077 8.950302 9.389163 10.402667 10.410851 5.941653 3.477753 2.167703 1.101261 2.669411 3.873384 8.575696 8.502289 9.991265 9.022442 10.965959 10.973435 10.249391 11.429444 6.862501 8.176722 4.680708 0.000000 7.947232 5.409449 2.554519 3.824091 6.304062 4.089799 7.627094 7.928632 8.781921 9.411143 9.602759 5.181724 2.687805 2.145713 1.103670 3.314046 5.197170 7.918282 7.379165 9.501009 8.541112 9.843224 10.030063 9.395271 10.674762 6.355766 7.059036 4.510506 1.805500 0.000000 8.459342 5.981278 3.316854 3.499659 6.208113 4.090800 7.646532 8.135402 8.547025 9.513642 9.420720 5.378706 3.004044 2.173431 1.106865 3.182143 4.971887 8.081447 7.522802 9.284195 8.090430 9.987869 10.223119 9.101100 10.446752 5.972309 7.668839 4.157898 1.788182 1.777066 0.000000 6.946772 4.318280 3.908744 2.122478 4.492197 2.604255 5.747654 6.788369 6.708687 8.122754 8.033421 3.708756 2.730260 2.170904 3.543802 1.101166 2.550116 5.664726 6.761394 7.008187 6.452224 8.955153 8.445670 8.199453 8.919695 4.544952 6.136669 2.277453 3.753009 4.212295 4.169900 0.000000 9.206706 6.699123 6.232543 2.136921 6.549549 4.939403 7.732416 8.968421 8.424408 10.175193 9.879708 6.025850 5.055263 4.052054 4.948465 2.699906 1.107315 7.571111 9.012120 8.531036 8.022592 11.087765 10.428484 10.074319 10.640675 6.413783 8.451013 4.320837 4.643148 5.838373 5.451030 2.461850 0.000000 9.334727 6.696207 6.028513 2.131495 7.160267 5.287209 8.310519 9.362009 9.261839 10.694490 10.649752 6.327230 5.052006 3.991093 4.698821 2.777714 1.105593 8.044602 9.409316 9.407215 9.024032 11.554438 10.898261 10.885821 11.484407 7.238923 8.469646 4.993420 4.216459 5.362421 5.491746 2.731908 1.811804 0.000000 10.538262 7.876843 6.808093 2.061027 7.978245 6.061269 9.249357 10.368136 10.025051 11.661342 11.424406 7.289149 5.775288 4.459847 4.834488 3.310717 1.099363 9.138129 10.301184 10.217580 9.600257 12.512657 11.971824 11.537579 12.242740 7.834482 9.708233 5.571405 4.154519 5.711681 5.355887 3.600199 1.804412 1.805092 0.000000 C11H18N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,11,9,10,16,14,7,8,13,12,5,6,1,3,2,4/CRV:6.3,7.3,10.3,11.3,15.1,16.1/rA:35OO1O1ONNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s7;s7;s8;s9s10;s2s5s6;s3s6;s13;s14;s4s14;s4;s7;s8;s9;s9;s10;s10;s11;s11;s5;s1;s6;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9907632 0.1678438 0.1557738 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= 9591 NPrTT= 48616 LenC2= 8123 LenP2D= 25903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.88D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -838.881288946871 -838.473740904400 0.407548042470 -839.112754468855 -0.639013564455 -839.212594859640 -0.099840390784 -839.301481159872 -0.088886300232 -839.313273424940 -0.011792265067 -839.315891396223 -0.002617971283 -839.316183616254 -0.000292220031 -839.316210725691 -0.000027109437 -839.316215730313 -0.000005004623 -839.316175370014 0.000040360299 -839.316175357798 0.000000012217 -839.316175515171 -0.000000157373 -839.316175665394 -0.000000150223 -839.316175691786 -0.000000026393 -839.316175692444 -0.000000000658 -839.316175692568 -0.000000000124 -839.316175692554 0.000000000014 -839.316175693 18 8.353977839159e+02 -4.381184350335e+03 1.496915029879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748303. 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= 21321 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= 9.16D-15 1.00D-09 XBig12= 2.69D+02 7.92D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 9.18D+01 1.55D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 1.65D-01 3.39D-02. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 5.98D-05 5.41D-04. 62 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 4.46D-09 8.30D-06. 5 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 3.81D-13 9.58D-08. 2 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 2.21D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.416 -10.095 148.929 -2.506 3.575 112.112 276.452 -39.779 303.158 -2.218 2.169 198.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.600S 2018-03-13T00:51:33.000+01:00 -18.81704 -18.74842 -18.74445 -18.72238 -14.04645 -14.04081 -10.04376 -10.01542 -9.97826 -9.97073 -9.94356 -9.93624 -9.92644 -9.91123 -9.89978 -9.88848 -9.88627 -0.99129 -0.97928 -0.95055 -0.89921 -0.87030 -0.84082 -0.75365 -0.74310 -0.67080 -0.65801 -0.63562 -0.62331 -0.59115 -0.55003 -0.53850 -0.52856 -0.51153 -0.50493 -0.48270 -0.46345 -0.45442 -0.44538 -0.43169 -0.40696 -0.40176 -0.39680 -0.39304 -0.37914 -0.37168 -0.36495 -0.35953 -0.35248 -0.33575 -0.32976 -0.32538 -0.31752 -0.30969 -0.30697 -0.30383 -0.30041 -0.28845 -0.26269 -0.24392 -0.23931 -0.21836 -0.20873 -0.20859 -0.19075 -0.08110 -0.02332 0.01684 0.02093 0.03200 0.06314 0.07032 0.07332 0.07686 0.09950 0.10152 0.10809 0.11487 0.12811 0.13964 0.14535 0.14912 0.15034 0.15551 0.16102 0.16268 0.16653 0.17107 0.18019 0.18482 0.18553 0.19333 0.20765 0.20875 0.21587 0.21918 0.23384 0.23845 0.24240 0.24806 0.25170 0.25864 0.26524 0.27182 0.27496 0.28525 0.29420 0.29694 0.30602 0.31216 0.32066 0.32773 0.34226 0.35245 0.35638 0.36218 0.38309 0.39306 0.39676 0.40502 0.40800 0.42111 0.42807 0.43836 0.44829 0.45981 0.46602 0.47128 0.47497 0.48365 0.49327 0.50606 0.53004 0.53741 0.54527 0.56599 0.58653 0.60334 0.62125 0.64772 0.69923 0.71671 0.72391 0.73585 0.74844 0.75726 0.78752 0.80142 0.81892 0.82827 0.83892 0.85302 0.86793 0.88619 0.89984 0.90999 0.91484 0.93465 0.95734 0.96940 0.97486 0.99514 1.01269 1.01792 1.03200 1.03329 1.04432 1.05106 1.06457 1.07419 1.09089 1.11099 1.13309 1.14342 1.16276 1.18874 1.21195 1.21482 1.22956 1.26363 1.27654 1.32013 1.39752 1.42537 1.49181 1.64955 1.68608 1.72013 1.76700 22.32323 22.39512 22.46333 22.48674 22.53727 22.59104 22.59888 22.63053 22.65504 22.67195 22.68751 31.45552 31.49164 41.49447 41.53641 41.55645 41.57604 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 O O N N 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 H -0.444151 -0.271845 -0.204302 -0.243538 -0.440916 -0.501688 -0.051082 -0.076694 -0.511984 -0.458064 -0.419774 0.334710 0.186022 0.153913 -0.779765 -0.186467 -0.511186 0.270067 0.195281 0.233566 0.196567 0.236874 0.219545 0.209048 0.223436 0.295886 0.371795 0.304770 0.244196 0.265100 0.229647 0.227731 0.216539 0.235613 0.251150 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 O O N N C C C C C C C C C C C -0.072356 -0.271845 -0.204302 -0.243538 -0.145030 -0.196919 0.218986 0.118587 -0.081851 -0.001645 0.012710 0.334710 0.186022 0.153913 -0.040822 0.041264 0.192116 0.00000 -1.17618791e+00 3.37623039e+00 -1.07482337e+00 2.04416485e+02 -1.00953840e+01 1.48928558e+02 -2.50629199e+00 3.57501942e+00 1.12112074e+02 -9.8678 -3.7917 -0.0006 -0.0006 -0.0005 2.1828 19.1712 25.0891 47.2885 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 18.2853 24.7488 47.2645 52.8174 65.2506 84.0297 97.5801 104.7392 112.6854 133.0003 181.8112 187.5481 191.5260 233.7499 255.0224 277.4881 291.9541 351.6753 374.9548 388.9493 399.6419 424.4126 473.4794 492.1057 527.8317 545.4729 555.9118 592.5347 658.4327 679.1293 696.7662 719.9528 760.1535 792.6939 831.2739 853.5175 880.9412 906.8351 912.1650 920.9762 944.5386 971.2145 998.8496 1032.7513 1046.0806 1047.3057 1069.5357 1083.9488 1097.9459 1109.1318 1113.9290 1119.5431 1165.5650 1171.4140 1191.8009 1201.8219 1229.1221 1255.4839 1267.6427 1275.4301 1287.7493 1298.2490 1310.8073 1322.3856 1355.8868 1361.2202 1393.1213 1401.6702 1424.9569 1436.5672 1454.7184 1460.2231 1461.8533 1469.5499 1469.8718 1472.2948 1476.2079 1487.5572 1606.7669 1643.3616 1652.9793 2927.4946 2969.1471 2985.5494 2986.1703 2996.3972 3004.1326 3010.1283 3051.6283 3064.5363 3069.2521 3074.3390 3079.4592 3088.5594 3117.0895 3134.2987 3361.2848 3531.4034 3538.5909 4.1847 3.8116 2.7237 3.9911 2.3541 4.7022 3.3696 1.0581 4.0382 1.9380 3.5261 2.2748 4.5847 4.7274 5.4659 3.6291 5.2090 4.1062 4.2849 3.5789 3.6660 3.1208 1.2916 3.2171 3.6199 2.1789 1.5645 2.6858 3.6700 5.9240 1.1559 6.3592 3.9952 1.8216 1.9011 1.6894 4.0386 1.8366 2.5726 6.0891 3.4508 2.0686 2.3223 2.9056 2.8276 1.4543 2.2617 2.1903 3.3751 1.2792 2.1836 1.7150 1.5218 1.5450 2.7719 1.6527 1.5806 1.2638 2.0476 1.2561 1.2879 1.3170 1.3094 1.3619 1.3809 1.3367 1.3718 1.8412 1.5282 1.1834 1.7077 1.0571 1.0662 1.0545 1.0996 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