Gaussian 09 GINC-KIMIK2080 CBGUSER 000129917 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:9,10,7,5,8,6,4,3,2,1/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s4;s5;s8s9;s4;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10091.inp" -scrdir="/scratch/" chk=000129917.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 6 22 8 23 4 5 19 6 8 11 7 9 12 7 13 14 15 10 16 10 17 18 20 21 1.4242 0.9725 1.4242 0.9724 1.4732 1.4699 1.0191 1.5349 1.5417 1.0953 1.5296 1.5399 1.0946 1.5334 1.0946 1.0967 1.0952 1.5329 1.0974 1.5317 1.0977 1.0963 1.0978 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 1 1 1 4 4 7 5 5 5 6 6 14 2 2 2 4 4 10 5 5 5 10 10 17 8 8 8 9 9 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 22 23 5 19 19 6 8 11 8 11 11 7 9 12 9 12 12 4 7 13 7 13 13 6 14 15 14 15 15 4 10 16 10 16 16 10 17 18 17 18 18 9 20 21 20 21 21 107.4165 107.518 103.3337 110.7072 110.6788 101.2202 108.0731 110.8081 113.8729 111.8083 110.6269 101.7701 109.4219 111.1636 112.9442 111.3776 109.927 109.3013 109.8471 107.8605 105.0002 113.2343 111.5614 104.3027 110.6496 111.6936 110.7601 111.5407 107.9153 110.1119 108.5351 107.204 112.3733 109.5547 108.9164 112.4953 109.0943 110.0765 108.9557 109.3405 106.7039 111.3502 109.8904 110.1344 109.7619 110.424 105.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 5 5 5 19 19 19 4 4 4 19 19 19 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 9 9 9 12 12 12 3 3 3 7 7 7 12 12 12 1 1 1 4 4 4 13 13 13 2 2 2 4 4 4 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 7 13 4 10 16 6 8 11 6 8 11 7 9 12 7 9 12 1 7 13 1 7 13 1 7 13 2 10 16 2 10 16 2 10 16 6 14 15 6 14 15 6 14 15 10 17 18 10 17 18 10 17 18 5 14 15 5 14 15 5 14 15 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 21 -64.2177 -178.924 59.2867 -56.8787 179.7333 62.2332 -47.3445 72.5725 -166.0661 -165.8712 -45.9542 75.4072 47.9965 -71.7195 166.6779 166.5429 46.827 -74.7757 -89.9785 27.8135 149.7565 154.3215 -87.8866 34.0565 28.0205 145.8124 -92.2445 179.1207 -59.7604 61.4541 -69.2713 51.8475 173.0621 57.647 178.7659 -60.0196 -28.7668 90.3761 -149.3781 88.4301 -152.427 -32.1812 -147.2954 -28.1525 92.0933 57.2587 -63.7664 179.467 -55.3312 -176.3563 66.8771 179.6038 58.5787 -58.1879 117.9213 -1.1465 -121.3651 0.5005 -118.5674 121.214 -122.5255 118.4066 -1.812 164.7525 42.9169 -72.4019 42.7337 -79.1018 165.5794 -78.8457 159.3187 43.9999 -41.2337 80.6764 -163.9131 79.8707 -158.2192 -42.8087 -163.8573 -41.9472 73.4633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3674 LenP2D= 13506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.51D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00352 0.00516 0.00861 0.01298 0.01692 0.02111 0.02454 0.03207 0.03569 0.03958 0.04305 0.04706 0.04778 0.05192 0.05216 0.05332 0.05434 0.05509 0.05974 0.06071 0.06302 0.06748 0.07056 0.07491 0.08006 0.08097 0.08216 0.08475 0.08830 0.09199 0.10603 0.11999 0.13686 0.15638 0.16294 0.16764 0.17314 0.18973 0.25907 0.26061 0.26817 0.27121 0.28342 0.28531 0.30142 0.31847 0.32636 0.33951 0.33963 0.34033 0.34088 0.34113 0.34162 0.34254 0.34290 0.34306 0.34944 0.42073 0.42409 0.44407 0.52800 0.52931 RFO step: Lambda=-9.37333062D-08. 1 2 0.00054984 0.00000084 0.00000078 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.78308 1.87245 2.79212 1.87285 2.81767 2.83212 1.95124 2.94285 2.95062 2.09365 2.93585 2.94005 2.08695 2.93645 2.09416 2.08369 2.08459 2.91634 2.10671 2.93680 2.09661 2.09352 2.09105 2.08820 1.90041 1.90027 1.79454 1.98396 1.97887 1.79134 1.91414 1.94086 1.93006 1.95487 1.92842 1.75634 1.93283 1.92063 1.96580 1.95440 1.92756 1.98404 1.86991 1.90987 1.81578 1.91059 1.97341 1.83252 1.92151 1.96683 1.87055 1.97025 1.89924 1.96393 1.85210 1.91750 1.94111 1.87354 1.91596 1.94001 1.89209 1.93210 1.92315 1.91166 1.86326 1.96088 1.87865 1.90851 1.92089 1.93547 1.85563 -1.21962 3.06773 0.92227 -1.14467 3.01186 0.94169 -0.81347 1.23847 -2.90654 -2.95962 -0.90769 1.23049 0.85615 -1.22645 2.92059 3.00572 0.92312 -1.21303 -1.59376 0.43408 2.54794 2.64883 -1.60652 0.50733 0.48957 2.51740 -1.65193 -3.12258 -1.04725 1.04889 -1.15936 0.91596 3.01210 1.01506 3.09039 -1.09666 -0.56240 1.44571 -2.71365 1.49619 -2.77888 -0.65506 -2.60200 -0.59389 1.52994 1.00482 -1.11141 3.13353 -0.94673 -3.06296 1.18199 3.13691 1.02068 -1.01756 2.18814 0.14489 -1.94599 0.08185 -1.96140 2.23090 -1.98947 2.25047 0.15958 2.91206 0.79456 -1.21428 0.77090 -1.34660 2.92775 -1.29994 2.86575 0.85692 -0.74971 1.34342 -2.89144 1.34823 -2.84183 -0.79350 -2.89026 -0.79713 1.25119 0.00005 0.00003 0.00003 0.00003 0.00005 0.00007 0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00005 0.00006 0.00021 0.00011 0.00012 -0.00002 -0.00012 0.00002 0.00010 0.00008 0.00000 0.00014 0.00005 -0.00007 0.00008 0.00003 0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00005 -0.00016 0.00004 -0.00024 -0.00021 -0.00017 0.00002 -0.00003 0.00010 -0.00009 0.00015 0.00005 0.00009 -0.00019 -0.00037 0.00017 0.00022 -0.00006 -0.00004 0.00013 0.00007 -0.00021 0.00011 0.00003 0.00045 -0.00042 0.00008 -0.00009 -0.00001 0.00008 -0.00027 0.00010 0.00000 -0.00006 0.00015 -0.00013 0.00007 0.00001 -0.00011 0.00004 0.00013 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 0.00011 -0.00205 -0.00208 -0.00226 -0.00026 -0.00013 -0.00021 -0.00026 -0.00023 -0.00004 0.00011 0.00014 0.00033 -0.00018 0.00018 -0.00003 -0.00056 -0.00021 -0.00042 0.00064 0.00060 0.00066 0.00066 0.00062 0.00068 0.00045 0.00042 0.00048 0.00020 -0.00009 0.00006 0.00007 -0.00023 -0.00007 0.00013 -0.00016 -0.00001 0.00058 0.00090 0.00092 0.00056 0.00088 0.00090 0.00070 0.00102 0.00104 0.00011 0.00027 0.00007 0.00020 0.00036 0.00016 0.00008 0.00024 0.00005 -0.00079 -0.00136 -0.00135 -0.00074 -0.00131 -0.00130 -0.00059 -0.00116 -0.00114 0.00033 0.00039 0.00030 0.00040 0.00047 0.00037 0.00037 0.00044 0.00034 -0.00034 -0.00043 -0.00028 -0.00040 -0.00049 -0.00035 -0.00029 -0.00038 -0.00023 0.00011 0.00000 0.00013 0.00000 0.00010 0.00015 0.00001 -0.00017 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00010 -0.00004 0.00001 -0.00003 0.00003 -0.00006 -0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00000 -0.00005 -0.00010 -0.00009 0.00006 -0.00004 -0.00002 -0.00005 0.00001 0.00004 -0.00003 -0.00011 -0.00010 0.00024 -0.00003 0.00003 -0.00014 0.00010 -0.00006 0.00000 0.00004 0.00006 0.00001 0.00000 0.00007 -0.00014 -0.00001 0.00005 0.00005 0.00008 -0.00013 0.00013 -0.00003 -0.00010 -0.00003 0.00008 -0.00009 0.00004 0.00002 -0.00003 -0.00004 -0.00008 0.00001 -0.00002 0.00012 0.00000 -0.00151 -0.00149 -0.00160 0.00102 0.00077 0.00092 0.00000 -0.00004 -0.00003 0.00021 0.00016 0.00017 -0.00002 -0.00022 -0.00011 -0.00023 -0.00043 -0.00032 -0.00006 -0.00001 0.00008 -0.00003 0.00002 0.00011 -0.00004 0.00001 0.00010 -0.00006 0.00017 0.00010 -0.00003 0.00020 0.00013 -0.00003 0.00019 0.00012 -0.00004 -0.00020 -0.00008 -0.00009 -0.00025 -0.00013 0.00011 -0.00006 0.00006 0.00028 0.00019 0.00022 0.00025 0.00016 0.00019 0.00009 0.00000 0.00004 -0.00006 0.00000 0.00003 0.00005 0.00011 0.00014 -0.00003 0.00003 0.00007 0.00009 0.00019 0.00023 -0.00010 0.00000 0.00003 -0.00007 0.00003 0.00006 -0.00008 -0.00022 -0.00016 0.00003 -0.00011 -0.00004 0.00004 -0.00011 -0.00004 0.00010 0.00007 0.00008 0.00007 0.00031 0.00026 0.00012 -0.00019 -0.00015 0.00000 0.00009 0.00007 -0.00002 0.00023 0.00001 -0.00006 0.00005 0.00006 0.00000 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00016 -0.00001 -0.00034 -0.00031 -0.00010 -0.00002 -0.00005 0.00005 -0.00009 0.00019 0.00002 -0.00003 -0.00029 -0.00013 0.00014 0.00025 -0.00020 0.00006 0.00008 0.00007 -0.00017 0.00017 0.00004 0.00045 -0.00035 -0.00006 -0.00010 0.00005 0.00014 -0.00019 -0.00003 0.00013 -0.00009 0.00005 -0.00016 0.00015 -0.00008 -0.00006 0.00006 0.00010 -0.00008 -0.00013 -0.00002 -0.00003 0.00014 0.00012 -0.00356 -0.00357 -0.00386 0.00076 0.00064 0.00071 -0.00026 -0.00027 -0.00008 0.00031 0.00031 0.00050 -0.00019 -0.00004 -0.00014 -0.00079 -0.00064 -0.00074 0.00057 0.00059 0.00074 0.00063 0.00064 0.00079 0.00041 0.00043 0.00058 0.00014 0.00008 0.00016 0.00004 -0.00003 0.00005 0.00009 0.00003 0.00011 0.00054 0.00070 0.00084 0.00047 0.00063 0.00077 0.00081 0.00096 0.00110 0.00038 0.00046 0.00030 0.00045 0.00052 0.00036 0.00017 0.00025 0.00008 -0.00086 -0.00136 -0.00132 -0.00069 -0.00120 -0.00115 -0.00062 -0.00112 -0.00108 0.00042 0.00059 0.00053 0.00030 0.00047 0.00041 0.00030 0.00047 0.00041 -0.00042 -0.00065 -0.00044 -0.00037 -0.00060 -0.00039 -0.00025 -0.00048 -0.00027 2.78318 1.87253 2.79220 1.87291 2.81798 2.83238 1.95137 2.94265 2.95047 2.09364 2.93594 2.94012 2.08693 2.93668 2.09417 2.08363 2.08464 2.91640 2.10672 2.93679 2.09663 2.09349 2.09102 2.08819 1.90041 1.90011 1.79453 1.98362 1.97856 1.79123 1.91412 1.94081 1.93011 1.95479 1.92861 1.75636 1.93281 1.92034 1.96566 1.95454 1.92781 1.98384 1.86998 1.90994 1.81585 1.91042 1.97358 1.83257 1.92196 1.96648 1.87049 1.97015 1.89929 1.96406 1.85191 1.91747 1.94124 1.87345 1.91601 1.93985 1.89225 1.93201 1.92308 1.91172 1.86336 1.96080 1.87852 1.90849 1.92086 1.93561 1.85575 -1.22317 3.06416 0.91841 -1.14392 3.01251 0.94239 -0.81373 1.23820 -2.90662 -2.95931 -0.90738 1.23098 0.85596 -1.22649 2.92045 3.00493 0.92247 -1.21377 -1.59318 0.43467 2.54868 2.64945 -1.60588 0.50813 0.48998 2.51783 -1.65135 -3.12243 -1.04717 1.04905 -1.15932 0.91593 3.01216 1.01516 3.09042 -1.09655 -0.56186 1.44641 -2.71281 1.49666 -2.77825 -0.65429 -2.60119 -0.59292 1.53104 1.00521 -1.11095 3.13383 -0.94628 -3.06244 1.18234 3.13709 1.02093 -1.01747 2.18728 0.14353 -1.94731 0.08115 -1.96260 2.22975 -1.99009 2.24934 0.15851 2.91247 0.79515 -1.21375 0.77120 -1.34613 2.92816 -1.29964 2.86622 0.85732 -0.75013 1.34277 -2.89188 1.34786 -2.84243 -0.79389 -2.89052 -0.79762 1.25092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.003069 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.463191e-07 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 6 22 8 23 4 5 19 6 8 11 7 9 12 7 13 14 15 10 16 10 17 18 20 21 1.4727 0.9909 1.4775 0.9911 1.491 1.4987 1.0326 1.5573 1.5614 1.1079 1.5536 1.5558 1.1044 1.5539 1.1082 1.1026 1.1031 1.5433 1.1148 1.5541 1.1095 1.1078 1.1065 1.105 -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|-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 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 6 8 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 1 1 1 4 4 7 5 5 5 6 6 14 2 2 2 4 4 10 5 5 5 10 10 17 8 8 8 9 9 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 22 23 5 19 19 6 8 11 8 11 11 7 9 12 9 12 12 4 7 13 7 13 13 6 14 15 14 15 15 4 10 16 10 16 16 10 17 18 17 18 18 9 20 21 20 21 21 108.8854 108.8777 102.8196 113.6727 113.3808 102.636 109.672 111.2029 110.5843 112.0059 110.4902 100.6308 110.743 110.0439 112.6318 111.9791 110.4413 113.677 107.1382 109.4275 104.0368 109.4687 113.0683 104.9957 110.0945 112.691 107.1748 112.8867 108.8187 112.5248 106.1176 109.8646 111.2173 107.3462 109.7766 111.1544 108.409 110.701 110.1882 109.5298 106.757 112.3503 107.6386 109.3496 110.0587 110.8941 106.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 23 5 5 5 19 19 19 4 4 4 19 19 19 3 3 3 8 8 8 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 9 9 9 12 12 12 3 3 3 7 7 7 12 12 12 1 1 1 4 4 4 13 13 13 2 2 2 4 4 4 16 16 16 5 5 5 17 17 17 18 18 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 7 13 4 10 16 6 8 11 6 8 11 7 9 12 7 9 12 1 7 13 1 7 13 1 7 13 2 10 16 2 10 16 2 10 16 6 14 15 6 14 15 6 14 15 10 17 18 10 17 18 10 17 18 5 14 15 5 14 15 5 14 15 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 -69.8789 175.7679 52.8422 -65.585 172.5671 53.9547 -46.6082 70.9591 -166.5325 -169.574 -52.0066 70.5017 49.054 -70.2704 167.3377 172.215 52.8906 -69.5013 -91.3154 24.8709 145.9861 151.7665 -92.0471 29.0681 28.05 144.2364 -94.6484 -178.9104 -60.003 60.097 -66.4266 52.4808 172.5808 58.1588 177.0662 -62.8338 -32.2234 82.833 -155.4809 85.7253 -159.2183 -37.5321 -149.0835 -34.0271 87.659 57.5721 -63.679 179.5383 -54.2434 -175.4946 67.7228 179.732 58.4808 -58.3018 125.3713 8.3017 -111.4969 4.6895 -112.3801 127.8212 -113.9882 128.9422 9.1435 166.8485 45.5251 -69.5729 44.1691 -77.1543 167.7477 -74.481 164.1956 49.0976 -42.9553 76.9724 -165.6673 77.2476 -162.8247 -45.4644 -165.5999 -45.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:9,10,7,5,8,6,4,3,2,1/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s4;s5;s8s9;s4;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.100465 0.000000 3.024614 3.699737 0.000000 2.414430 2.432112 1.473221 0.000000 3.403847 4.110160 1.469861 2.308607 0.000000 1.424198 3.076715 2.325164 1.534928 2.418674 0.000000 2.421281 4.101684 2.327543 2.434282 1.529614 1.533414 0.000000 3.758276 1.424225 2.440562 1.541674 2.860818 2.578398 3.249478 0.000000 4.509791 3.747538 2.457079 2.871986 1.539942 3.224485 2.558840 2.530922 0.000000 4.411200 2.401333 2.939229 2.554567 2.553885 3.010623 3.021541 1.532947 1.531669 0.000000 2.499609 2.686107 2.125185 1.095272 3.283589 2.191970 3.345035 2.183133 3.914917 3.502981 0.000000 4.082937 5.190348 2.126080 3.287188 1.094552 3.334614 2.181360 3.897845 2.172191 3.495549 4.156184 0.000000 2.045156 2.738944 3.269384 2.208998 3.195041 1.094576 2.187031 2.713138 3.613653 3.010824 2.785662 4.166832 0.000000 2.426221 5.077874 2.838106 3.175509 2.173889 2.178632 1.096747 4.236254 3.460965 4.101494 3.899187 2.368219 2.912770 0.000000 3.178773 4.308384 3.258562 3.200502 2.185763 2.187223 1.095170 3.627925 2.651190 2.997849 4.174395 2.755897 2.337996 1.772345 0.000000 4.558055 2.038923 2.691597 2.171065 3.358576 3.510397 4.090949 1.097382 2.919644 2.155201 2.515334 4.255873 3.774681 5.015917 4.556209 0.000000 5.291997 4.236236 2.725398 3.393734 2.163829 4.085453 3.493263 2.929047 1.097654 2.154789 4.304187 2.486796 4.563408 4.290594 3.710279 2.903040 0.000000 5.110864 4.504706 3.408871 3.813000 2.175367 3.829982 2.866729 3.458615 1.096259 2.158696 4.892261 2.498591 4.075653 3.673125 2.573267 3.927923 1.760215 0.000000 3.973975 3.888534 1.019088 2.066555 2.063238 3.241218 3.242766 2.541393 2.570493 3.071186 2.530869 2.527840 4.086256 3.790713 4.070189 2.362151 2.416210 3.602291 0.000000 4.284798 2.532397 3.563283 2.959356 2.970773 2.877993 2.898891 2.167955 2.165194 1.097751 3.910073 3.919774 2.539426 3.979311 2.548533 3.043984 3.040017 2.383678 3.931229 0.000000 5.472240 2.761776 3.831696 3.488826 3.486824 4.080807 4.089816 2.170214 2.172756 1.096621 4.322991 4.311665 3.984554 5.162172 3.967889 2.394921 2.392803 2.589897 3.732458 1.742042 0.000000 0.972468 3.897499 3.507164 2.594283 4.119657 1.950161 3.258317 3.832291 5.081098 4.735532 2.320818 4.886811 2.272756 3.388368 3.953037 4.577111 5.815380 5.766217 4.343762 4.619374 5.728157 0.000000 4.088000 0.972420 3.897709 2.556909 4.600022 3.348964 4.580856 1.951351 4.454692 3.244470 2.389674 5.657470 3.120869 5.453237 4.948354 2.284911 4.861845 5.306117 4.052066 3.454218 3.622691 3.685178 0.000000 1.7516158 1.4644655 1.0235420 -9.92167 -9.91938 -9.89263 -9.89133 -9.88422 -0.95180 -0.93980 -0.85809 -0.71420 -0.69158 -0.68245 -0.58623 -0.56479 -0.51945 -0.51295 -0.47148 -0.46582 -0.45703 -0.42068 -0.39745 -0.38367 -0.36288 -0.35309 -0.34377 -0.32441 -0.32241 -0.30383 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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 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 -18.76019 -18.74738 -13.97386 -9.94730 -9.94043 -9.92167 -9.91938 -9.89263 -9.89133 -9.88422 -0.95180 -0.93980 -0.85809 -0.71420 -0.69158 -0.68245 -0.58623 -0.56479 -0.51945 -0.51295 -0.47148 -0.46582 -0.45703 -0.42068 -0.39745 -0.38367 -0.36288 -0.35309 -0.34377 -0.32441 -0.32241 -0.30383 -0.29667 -0.28756 -0.28209 -0.26388 -0.23233 -0.20556 -0.16517 0.03672 0.05361 0.06800 0.10065 0.10591 0.11364 0.12095 0.12308 0.13219 0.14566 0.15573 0.15901 0.16239 0.17978 0.18566 0.18941 0.20606 0.22043 0.22966 0.23993 0.24975 0.27080 0.27816 0.28831 0.29256 0.31858 0.32364 0.35047 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0.03455 -0.03846 0.05316 0.00970 -0.06088 -0.01374 0.02344 -0.04070 0.02399 -0.00496 -0.02568 -0.01338 0.06817 -0.01418 -0.03909 -0.00025 -0.00973 -0.00295 0.05013 0.01397 -0.04482 0.03061 -0.02268 0.07769 -0.04421 0.06279 0.00668 0.01168 -0.02071 -0.02478 -0.03695 0.06521 0.02109 -0.04142 -0.02606 -0.06054 0.05471 -0.02768 0.07524 0.01062 -0.11081 -0.08056 -0.12039 -0.28628 -0.34975 -0.00114 -0.07891 0.32107 0.06460 -0.02761 0.21808 -0.01069 0.12827 -0.27269 0.73946 -0.26903 0.14287 0.37127 -0.29710 0.13248 -0.53273 0.45563 -0.15748 0.20281 0.02355 -0.00703 -0.02788 -0.28848 -0.20748 -0.17379 0.03754 -0.08354 -0.53127 0.18982 0.00102 0.00114 0.00048 -0.00741 0.00202 -0.00357 0.00389 0.00345 -0.02695 -0.00358 0.00054 -0.00007 0.00060 0.00052 -0.00026 -0.00071 0.00048 0.00150 0.00038 0.00007 0.01133 -0.00040 -0.00927 -0.02007 0.01723 -0.01096 0.04595 0.01750 -0.05178 0.01461 -0.00627 0.08656 0.09376 -0.00654 -0.00094 -0.00364 -0.02581 0.02835 -0.01810 0.00745 -0.04945 0.00042 0.00872 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85945 0.94457 0.90928 1.09689 1.03985 1.32791 0.37817 0.24086 0.49363 1.13228 0.85949 0.94231 0.90768 1.31787 0.97401 1.17514 0.50577 0.20154 0.39865 1.15944 0.83080 0.84677 0.76376 1.17653 0.89031 0.97021 0.37417 0.05699 0.15541 1.17435 0.81396 0.73370 0.57821 0.88695 0.84524 0.87801 0.08504 0.19071 0.14124 1.17434 0.81410 0.73286 0.55464 0.88501 0.90318 0.81587 0.06977 0.15274 0.07356 1.17438 0.81407 0.74676 0.52671 0.76076 0.90088 0.91348 0.00401 0.14747 0.07469 1.17423 0.81415 0.72929 0.60468 0.93541 0.85051 0.90729 0.21537 0.07430 0.15672 1.17440 0.81407 0.74268 0.54589 0.90015 0.76490 0.90130 0.09038 0.03278 0.18025 1.17427 0.81420 0.72470 0.60623 0.87484 0.88276 0.91834 0.09839 0.13869 0.24581 1.17423 0.81420 0.72407 0.61235 0.92239 0.86518 0.90066 0.19789 0.07930 0.16548 0.52452 0.22731 0.52460 0.23334 0.52401 0.25596 0.51139 0.22664 0.51831 0.27766 0.52566 0.26466 0.51939 0.26696 0.51832 0.26319 0.51570 0.25400 0.51567 0.24792 0.51767 0.25447 0.50138 0.17289 0.50022 0.16672 -2.0995 0.3246 0.8057 2.2721 -70.9496 -52.3909 -60.3684 3.7063 -5.2244 5.1571 -9.7133 8.8454 0.8679 3.7063 -5.2244 5.1571 -10.9784 25.8862 0.5791 14.1082 -7.5966 4.2684 -5.6979 0.8277 12.2439 -1.8740 -819.0605 -538.7311 -253.6018 2.2606 -0.5587 9.1488 15.0633 -8.0190 -5.2603 -218.1397 -177.6362 -143.7212 16.0047 -10.3291 2.7498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,10,7,5,8,6,4,3,2,1/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s4;s5;s8s9;s4;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.175673 0.000000 3.186094 3.818281 0.000000 2.536957 2.527571 1.491048 0.000000 3.519843 4.195720 1.498696 2.336870 0.000000 1.472743 3.090613 2.379972 1.557287 2.465266 0.000000 2.435636 4.162123 2.349210 2.452266 1.553587 1.553902 0.000000 3.834995 1.477526 2.495728 1.561401 2.900701 2.563768 3.276064 0.000000 4.598797 3.811590 2.513620 2.910251 1.555808 3.243208 2.587353 2.573107 0.000000 4.425247 2.414696 2.982518 2.561984 2.565315 2.958985 3.016021 1.543261 1.554085 0.000000 2.646169 2.787772 2.155369 1.107909 3.329518 2.223866 3.370456 2.208284 3.970612 3.523877 0.000000 4.214855 5.286365 2.144819 3.317971 1.104364 3.398723 2.217552 3.947336 2.200067 3.526025 4.203902 0.000000 2.117247 2.616750 3.286904 2.191704 3.201286 1.108181 2.234309 2.585947 3.545187 2.837221 2.793674 4.204129 0.000000 2.347021 5.096629 2.782191 3.114364 2.192385 2.154605 1.102641 4.219120 3.510192 4.097845 3.824797 2.421948 2.975367 0.000000 3.146919 4.437190 3.319792 3.281897 2.225473 2.228178 1.103119 3.734989 2.724902 3.072833 4.255737 2.779077 2.422576 1.793714 0.000000 4.665671 2.131979 2.711723 2.172270 3.370588 3.506333 4.106860 1.114823 2.943961 2.188318 2.531140 4.272209 3.670616 4.980061 4.654428 0.000000 5.413957 4.308610 2.775430 3.427282 2.177546 4.114123 3.527637 2.972395 1.109480 2.199137 4.358172 2.508533 4.496748 4.337319 3.787671 2.920532 0.000000 5.182755 4.563674 3.476303 3.866122 2.205991 3.858949 2.912356 3.510113 1.107842 2.189429 4.960438 2.541901 4.026388 3.773095 2.648690 3.965769 1.779609 0.000000 4.149389 4.096608 1.032553 2.127373 2.130836 3.328031 3.303891 2.693550 2.720345 3.237161 2.574546 2.552676 4.135323 3.754802 4.193364 2.472109 2.557114 3.753410 0.000000 4.172273 2.503553 3.563136 2.918818 2.954846 2.742542 2.838572 2.154289 2.195272 1.106534 3.874612 3.929066 2.287071 3.931910 2.586361 3.070808 3.098234 2.441736 4.055800 0.000000 5.487609 2.729329 3.900424 3.506385 3.517386 4.028910 4.093495 2.175503 2.204813 1.105029 4.353714 4.366284 3.785225 5.176075 4.041183 2.446173 2.464970 2.618052 3.937482 1.769939 0.000000 0.990860 4.016652 3.746914 2.800683 4.289936 2.023721 3.305930 3.975505 5.226154 4.800269 2.579497 5.070367 2.337098 3.332447 3.954727 4.771927 6.004737 5.880956 4.611811 4.536247 5.790085 0.000000 4.327206 0.991067 4.102742 2.753885 4.773643 3.500434 4.753868 2.028019 4.568388 3.285205 2.606128 5.841152 3.152097 5.579420 5.174551 2.358164 4.962344 5.415944 4.302107 3.463691 3.585666 3.979539 0.000000 1.6739475 1.4222011 0.9946272 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3668 LenP2D= 13431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.77D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.861101818022 -478.901724583285 -0.040622765262 -479.087593806308 -0.185869223023 -479.089973454442 -0.002379648135 -479.092984976402 -0.003011521959 -479.093011551404 -0.000026575002 -479.093020246402 -0.000008694998 -479.093117857769 -0.000097611367 -479.093118124737 -0.000000266969 -479.093118187701 -0.000000062964 -479.093118243988 -0.000000056287 -479.093118247114 -0.000000003126 -479.093118247178 -0.000000000064 -479.093118247187 -0.000000000009 -479.093118247190 -0.000000000003 -479.093118247 15 4.775304511192e+02 -2.329485802632e+03 7.679905031033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.26013585e-01 1.27697657e-01 3.16969756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032370753 -0.004061795 0.000013631 -0.013015822 0.017071719 -0.026298147 0.009574386 -0.001090138 0.015710097 -0.009695241 -0.011814848 0.000789666 -0.003612629 -0.010081845 -0.002785633 -0.010479821 0.001521793 -0.007089636 0.002615124 -0.003389727 -0.006707476 0.003278571 -0.007358584 -0.001655836 -0.001939608 -0.007326641 -0.003435939 0.000856926 0.003116708 -0.002946335 0.001127573 0.007949053 0.004349219 0.002052673 -0.005539890 0.003041419 -0.011061972 0.003708331 -0.005485039 0.004147180 0.002983998 0.001439361 -0.000917390 -0.001521378 -0.005444692 -0.001071332 -0.007345257 0.013192230 -0.001666201 -0.004974982 0.006444577 -0.001382019 -0.005512132 -0.005383944 -0.004317623 -0.003686807 0.012738181 0.004125633 0.005302375 -0.004025808 -0.005790354 0.000542153 0.001340020 0.002857224 0.016132954 0.004171818 0.001943969 0.015374942 0.008028268 0.032370753 0.008419254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.105249221413 -479.105272727362 -0.000023505949 -479.105272759310 -0.000000031948 -479.105273036375 -0.000000277065 -479.105273057038 -0.000000020663 -479.105273059531 -0.000000002493 -479.105273059586 -0.000000000055 -479.105273059591 -0.000000000005 -479.105273059588 0.000000000004 -479.105273060 9 4.767887779994e+02 -2.309941066413e+03 7.588009610897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.763978 -18.749836 -13.979266 -9.952131 -9.943512 -9.925785 -9.925171 -9.896435 -9.895605 -9.886607 -0.930318 -0.917717 -0.843337 -0.708175 -0.683788 -0.676432 -0.579374 -0.560017 -0.511176 -0.505651 -0.463470 -0.458755 -0.447866 -0.410402 -0.389348 -0.375692 -0.357044 -0.349920 -0.335824 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57.396696 57.374809 57.377046 80.072899 105.847910 105.845013 4.767887779994D+02 PT869.800S Wed Jul 5 00:30:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C H H H H H H H H H H H H H -0.422891 -0.414748 -0.224394 -0.327410 -0.176073 -0.063188 -0.461946 -0.146802 -0.478223 -0.455743 0.248178 0.242060 0.220030 0.261965 0.204033 0.209677 0.213644 0.218486 0.230299 0.236407 0.227854 0.325727 0.333060 0.00000 -9.92578 -9.92517 -9.89643 -9.89561 -9.88661 -0.93032 -0.91772 -0.84334 -0.70818 -0.68379 -0.67643 -0.57937 -0.56002 -0.51118 -0.50565 -0.46347 -0.45876 -0.44787 -0.41040 -0.38935 -0.37569 -0.35704 -0.34992 -0.33582 -0.31890 -0.31676 -0.29967 -0.29387 -0.28605 -0.28073 -0.26477 -0.23428 -0.20646 -0.16679 0.03175 0.04884 0.06426 0.09725 0.10217 0.11284 0.11835 0.12107 0.12616 0.13633 0.14814 0.15135 0.15751 0.16658 0.17384 0.17998 0.19958 0.21307 0.21905 0.22477 0.24291 0.25872 0.26734 0.28763 0.29143 0.30978 0.32195 0.34394 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85939 0.94843 0.91958 1.06407 1.02136 1.34488 0.38348 0.24344 0.53012 1.13238 0.85943 0.94591 0.92337 1.32562 0.96392 1.14094 0.52970 0.22273 0.39698 1.15948 0.83082 0.84551 0.77653 1.18302 0.88305 0.94676 0.40888 0.07571 0.14782 1.17441 0.81401 0.73095 0.58285 0.87402 0.83419 0.87349 0.08320 0.16497 0.14405 1.17441 0.81412 0.73159 0.57589 0.87662 0.89356 0.80147 0.06088 0.15280 0.07216 1.17447 0.81408 0.74291 0.55497 0.74550 0.88234 0.90542 0.01088 0.14040 0.09095 1.17429 0.81415 0.72850 0.62100 0.92812 0.83875 0.90166 0.20750 0.07741 0.17083 1.17451 0.81407 0.74176 0.56330 0.88980 0.74277 0.89011 0.10618 0.03748 0.17326 1.17432 0.81422 0.72360 0.62415 0.86750 0.87228 0.91122 0.10065 0.13626 0.22262 1.17427 0.81421 0.72342 0.62693 0.92067 0.85568 0.89090 0.20123 0.07662 0.15892 0.51794 0.24275 0.51977 0.24674 0.51688 0.26123 0.50828 0.23094 0.51449 0.28360 0.51722 0.28168 0.51409 0.27948 0.51307 0.27789 0.50628 0.26023 0.51252 0.25449 0.51389 0.26214 0.49176 0.18356 0.49041 0.17629 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 O O N C C C C C C C H H H H H H H H H H H H H -0.447135 -0.440975 -0.257590 -0.276147 -0.153488 -0.061914 -0.462212 -0.133241 -0.446824 -0.442861 0.239312 0.233490 0.221888 0.260778 0.201916 0.201104 0.206424 0.209041 0.233490 0.232991 0.223970 0.324680 0.333302 0.00000 -8.82884701e-01 1.49887534e-01 4.28558688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2441 0.3810 1.0893 2.5234 -70.5397 -51.8239 -60.1133 3.2578 -5.1622 4.7017 -9.7141 9.0017 0.7123 3.2578 -5.1622 4.7017 -11.0221 28.7956 3.8656 12.4427 -3.1977 5.6781 -6.0300 0.0543 12.1627 -3.2986 -829.7988 -548.6175 -261.1328 4.4478 2.2271 7.7180 18.7483 -5.2242 -0.8846 -213.4105 -184.8063 -148.8489 17.4882 -14.2324 2.8060 0 -479.1052731 2.072E-9 3.651E-5 -7.2221661,6.6925625,0.5296036,2.4221231,-3.8379754,3.4955875 C01 [X(C7H13N1O2)] -0.8828847 0.1498875 0.4285587 @ 0.000040950 -0.000013414 0.000041025 -0.000067456 -0.000001936 -0.000026109 0.000096156 -0.000019989 0.000049641 -0.000016756 0.000076308 -0.000045259 -0.000032204 -0.000091452 -0.000121058 -0.000068548 0.000008449 0.000013692 0.000032329 -0.000062225 -0.000010566 0.000074689 -0.000029082 0.000054793 -0.000018845 0.000004879 -0.000004305 -0.000031391 -0.000003241 -0.000026000 0.000022005 -0.000011897 0.000009666 0.000012034 0.000010219 -0.000003306 -0.000017214 0.000029145 0.000029665 -0.000014904 0.000026813 -0.000036612 -0.000037054 0.000004658 -0.000016891 0.000014061 -0.000006459 0.000016823 -0.000006256 0.000004493 0.000000944 -0.000002766 0.000014425 0.000000550 -0.000021143 -0.000018636 0.000002290 -0.000000130 0.000014060 0.000025294 -0.000004496 0.000020653 0.000021251 0.000004483 0.000034799 -0.000030641 0.000042458 0.000009431 0.000055116 130.0804 AuxInfo=1/0/N:9,10,7,5,8,6,4,3,2,1/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s4;s5;s8s9;s4;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000129917 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,10,7,5,8,6,4,3,2,1/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s4;s5;s8s9;s4;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15728.inp" -scrdir="/scratch/" chk=000129917-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 000129917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000337 0.000096 0.019191 0.006251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.163589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.2460720113 126 292 126 39 39 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 23 23 23 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 0 130.0804 AuxInfo=1/0/N:9,10,7,5,8,6,4,3,2,1/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s4;s5;s8s9;s4;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.175672 0.000000 3.186093 3.818281 0.000000 2.536957 2.527570 1.491049 0.000000 3.519843 4.195719 1.498695 2.336870 0.000000 1.472744 3.090613 2.379972 1.557287 2.465265 0.000000 2.435636 4.162123 2.349210 2.452266 1.553587 1.553902 0.000000 3.834995 1.477526 2.495727 1.561400 2.900701 2.563768 3.276064 0.000000 4.598797 3.811589 2.513620 2.910251 1.555808 3.243208 2.587353 2.573106 0.000000 4.425246 2.414696 2.982518 2.561983 2.565315 2.958985 3.016022 1.543261 1.554085 0.000000 2.646168 2.787772 2.155369 1.107909 3.329518 2.223866 3.370456 2.208284 3.970612 3.523876 0.000000 4.214855 5.286365 2.144819 3.317971 1.104365 3.398723 2.217553 3.947336 2.200068 3.526026 4.203902 0.000000 2.117247 2.616749 3.286904 2.191704 3.201286 1.108181 2.234309 2.585947 3.545187 2.837221 2.793673 4.204129 0.000000 2.347022 5.096629 2.782191 3.114364 2.192384 2.154605 1.102641 4.219121 3.510192 4.097845 3.824797 2.421948 2.975368 0.000000 3.146920 4.437190 3.319792 3.281896 2.225473 2.228178 1.103118 3.734990 2.724902 3.072833 4.255736 2.779077 2.422577 1.793714 0.000000 4.665671 2.131979 2.711723 2.172270 3.370588 3.506333 4.106860 1.114823 2.943961 2.188317 2.531140 4.272209 3.670615 4.980061 4.654428 0.000000 5.413958 4.308610 2.775431 3.427282 2.177547 4.114124 3.527638 2.972395 1.109481 2.199137 4.358173 2.508533 4.496748 4.337320 3.787672 2.920532 0.000000 5.182755 4.563673 3.476303 3.866122 2.205991 3.858949 2.912356 3.510112 1.107842 2.189429 4.960438 2.541902 4.026387 3.773095 2.648689 3.965769 1.779609 0.000000 4.149389 4.096608 1.032553 2.127373 2.130836 3.328031 3.303892 2.693550 2.720345 3.237161 2.574546 2.552675 4.135323 3.754802 4.193363 2.472110 2.557114 3.753410 0.000000 4.172273 2.503553 3.563136 2.918818 2.954846 2.742542 2.838572 2.154290 2.195272 1.106535 3.874612 3.929067 2.287071 3.931910 2.586361 3.070809 3.098235 2.441736 4.055800 0.000000 5.487609 2.729328 3.900424 3.506385 3.517385 4.028909 4.093495 2.175503 2.204812 1.105029 4.353714 4.366284 3.785224 5.176075 4.041183 2.446173 2.464970 2.618051 3.937482 1.769939 0.000000 0.990860 4.016652 3.746913 2.800683 4.289936 2.023721 3.305930 3.975505 5.226154 4.800269 2.579497 5.070367 2.337099 3.332447 3.954727 4.771927 6.004738 5.880956 4.611811 4.536247 5.790084 0.000000 4.327206 0.991068 4.102742 2.753885 4.773643 3.500433 4.753867 2.028019 4.568387 3.285205 2.606127 5.841152 3.152096 5.579420 5.174551 2.358164 4.962344 5.415943 4.302107 3.463692 3.585666 3.979539 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:9,10,7,5,8,6,4,3,2,1/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s2s4;s5;s8s9;s4;s5;s6;s7;s7;s8;s9;s9;s3;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6739477 1.4222011 0.9946273 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= 3741 NPrTT= 18777 LenC2= 3668 LenP2D= 13431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.77D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.888466794796 -478.921801368805 -0.033334574009 -479.097983329885 -0.176181961080 -479.101161572501 -0.003178242617 -479.104960011886 -0.003798439385 -479.104994595400 -0.000034583514 -479.105006388223 -0.000011792823 -479.105274726838 -0.000268338615 -479.105275374936 -0.000000648098 -479.105275406209 -0.000000031273 -479.105275553006 -0.000000146797 -479.105275559401 -0.000000006395 -479.105275559580 -0.000000000179 -479.105275559581 -0.000000000001 -479.105275559589 -0.000000000008 -479.105275560 15 4.767887324885e+02 -2.309941155442e+03 7.588010753824e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33101450. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 8.04D+01 1.81D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 6.97D+00 3.85D-01. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 1.47D-02 1.11D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 3.52D-06 2.15D-04. 33 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 3.89D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 1.81D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.168 1.980 91.331 -0.493 2.738 74.019 127.670 1.034 143.972 0.606 1.371 127.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT773.300S Wed Jul 5 00:33:50 2017 -18.76397 -18.74984 -13.97927 -9.95212 -9.94351 -9.92578 -9.92518 -9.89643 -9.89560 -9.88661 -0.93031 -0.91772 -0.84334 -0.70817 -0.68379 -0.67643 -0.57937 -0.56002 -0.51118 -0.50565 -0.46347 -0.45875 -0.44787 -0.41040 -0.38934 -0.37569 -0.35705 -0.34992 -0.33582 -0.31889 -0.31676 -0.29967 -0.29387 -0.28605 -0.28072 -0.26477 -0.23428 -0.20646 -0.16679 0.03175 0.04883 0.06426 0.09724 0.10217 0.11283 0.11835 0.12107 0.12616 0.13633 0.14814 0.15135 0.15751 0.16658 0.17384 0.17998 0.19958 0.21307 0.21905 0.22476 0.24291 0.25872 0.26734 0.28763 0.29142 0.30978 0.32195 0.34395 0.36001 0.36657 0.37014 0.39210 0.41589 0.42050 0.43402 0.43750 0.44529 0.45933 0.46388 0.47300 0.49144 0.52205 0.54856 0.57432 0.59238 0.64234 0.68096 0.73952 0.75325 0.78833 0.80148 0.80617 0.82999 0.87493 0.90023 0.91324 0.93346 0.97095 0.98954 1.00575 1.01882 1.03837 1.04426 1.08869 1.09983 1.12950 1.15702 1.17362 1.21880 1.23398 1.27670 1.34311 1.39463 1.47577 1.51891 1.74689 1.79367 22.42346 22.56357 22.57210 22.62818 22.65847 22.67710 22.68180 31.51808 41.51471 41.56058 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 O O N C C C C C C C H H H H H H H H H H H H H -0.447139 -0.441001 -0.257640 -0.276066 -0.153692 -0.061968 -0.462229 -0.133144 -0.446650 -0.442909 0.239306 0.233522 0.221914 0.260827 0.201919 0.201082 0.206413 0.209028 0.233508 0.232987 0.223956 0.324676 0.333297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.122463 -0.107704 -0.024132 -0.036760 0.079831 0.159946 0.000517 0.067939 -0.031209 0.014035 0.00000 -8.83104923e-01 2.06031173e-01 4.04021228e-01 8.31677140e+01 1.97987278e+00 9.13309589e+01 -4.93239467e-01 2.73789692e+00 7.40190925e+01 -24.1016 -0.0007 0.0004 0.0007 8.1179 22.9352 120.9960 150.6340 222.4941 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 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